# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_e23uh11
_database_code_depnum_ccdc_archive 'CCDC 2332849'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-07-09 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         'C40 H42 Li2 O4'
_chemical_formula_sum            'C40 H42 Li2 O4'
_chemical_formula_weight         600.61

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.8476(4)
_cell_length_b                   10.0967(4)
_cell_length_c                   15.5113(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.807(3)
_cell_angle_gamma                90
_cell_volume                     1692.90(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5549
_cell_measurement_theta_min      3.3060
_cell_measurement_theta_max      28.8060

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_F_000             640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.550
_exptl_crystal_size_min          0.380
_exptl_absorpt_coefficient_mu    0.073
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_T_min  0.95431
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.891
_oxdiff_exptl_absorpt_empirical_full_max 1.111
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      149.9(7)
_diffrn_ambient_environment      N~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  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.0734
_diffrn_reflns_number            15817
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.990
_diffrn_reflns_theta_max         29.541
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4135
_reflns_number_gt                3200
_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 1.171.42.94a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2019/2 (Sheldrick, 2019)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_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)+(0.0580P)²+0.9346P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         4135
_refine_ls_number_parameters     220
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_ref         0.1384
_refine_ls_wR_factor_gt          0.1275
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.028
_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
Li Li 0.4304(3) 0.5423(3) 0.62555(17) 0.0276(6) Uani 1 1 d . . . . .
C1 C 0.55380(13) 0.46739(14) 0.52114(9) 0.0175(3) Uani 1 1 d . . . . .
C2 C 0.62105(13) 0.56329(15) 0.57598(9) 0.0190(3) Uani 1 1 d . . . . .
C3 C 0.72413(13) 0.54534(15) 0.64282(9) 0.0210(3) Uani 1 1 d . . . . .
C4 C 0.73232(15) 0.43307(17) 0.69622(10) 0.0268(4) Uani 1 1 d . . . . .
H4 H 0.674817 0.362864 0.685318 0.032 Uiso 1 1 calc R U . . .
C5 C 0.82265(17) 0.42244(19) 0.76463(11) 0.0355(4) Uani 1 1 d . . . . .
H5 H 0.825413 0.346232 0.800667 0.043 Uiso 1 1 calc R U . . .
C6 C 0.90876(17) 0.5224(2) 0.78058(12) 0.0396(5) Uani 1 1 d . . . . .
H6 H 0.970515 0.515274 0.827524 0.047 Uiso 1 1 calc R U . . .
C7 C 0.90428(16) 0.6326(2) 0.72779(12) 0.0369(4) Uani 1 1 d . . . . .
H7 H 0.964074 0.700749 0.738041 0.044 Uiso 1 1 calc R U . . .
C8 C 0.81313(14) 0.64476(17) 0.65977(11) 0.0280(4) Uani 1 1 d . . . . .
H8 H 0.811091 0.721515 0.624261 0.034 Uiso 1 1 calc R U . . .
C9 C 0.55525(13) 0.68364(15) 0.56476(9) 0.0199(3) Uani 1 1 d . . . . .
H9 H 0.581378 0.764903 0.591223 0.024 Uiso 1 1 calc R U . . .
C10 C 0.44509(13) 0.66847(14) 0.50903(9) 0.0186(3) Uani 1 1 d . . . . .
C11 C 0.34723(13) 0.76793(14) 0.49963(9) 0.0186(3) Uani 1 1 d . . . . .
C12 C 0.37212(14) 0.90130(16) 0.52100(10) 0.0248(3) Uani 1 1 d . . . . .
H12 H 0.453732 0.925726 0.542025 0.030 Uiso 1 1 calc R U . . .
C13 C 0.28158(15) 0.99791(16) 0.51238(10) 0.0270(4) Uani 1 1 d . . . . .
H13 H 0.301937 1.086964 0.527350 0.032 Uiso 1 1 calc R U . . .
C14 C 0.16164(15) 0.96608(17) 0.48217(11) 0.0282(4) Uani 1 1 d . . . . .
H14 H 0.099878 1.032745 0.474562 0.034 Uiso 1 1 calc R U . . .
C15 C 0.13352(15) 0.83467(17) 0.46322(11) 0.0286(4) Uani 1 1 d . . . . .
H15 H 0.050986 0.811022 0.444030 0.034 Uiso 1 1 calc R U . . .
C16 C 0.22401(14) 0.73706(16) 0.47182(10) 0.0236(3) Uani 1 1 d . . . . .
H16 H 0.202132 0.647782 0.458655 0.028 Uiso 1 1 calc R U . . .
O1 O 0.28341(11) 0.44431(13) 0.65272(8) 0.0346(3) Uani 1 1 d . . . . .
O2 O 0.42673(12) 0.61222(14) 0.74512(7) 0.0383(3) Uani 1 1 d . . . . .
C17 C 0.1913(2) 0.3841(3) 0.59510(14) 0.0548(6) Uani 1 1 d . . . . .
H17A H 0.123790 0.447042 0.581322 0.082 Uiso 1 1 calc R U . . .
H17B H 0.159084 0.305277 0.622431 0.082 Uiso 1 1 calc R U . . .
H17C H 0.227630 0.358423 0.541796 0.082 Uiso 1 1 calc R U . . .
C18 C 0.23775(19) 0.4961(2) 0.72881(13) 0.0449(5) Uani 1 1 d . . . . .
H18A H 0.187503 0.428382 0.755905 0.054 Uiso 0.862(13) 1 calc R U P A 1
H18B H 0.184608 0.574057 0.714306 0.054 Uiso 0.862(13) 1 calc R U P A 1
H18C H 0.155939 0.537548 0.714176 0.054 Uiso 0.138(13) 1 calc R U P A 2
H18D H 0.226967 0.423247 0.770201 0.054 Uiso 0.138(13) 1 calc R U P A 2
C19 C 0.3456(5) 0.5356(4) 0.7903(2) 0.0425(10) Uani 0.862(13) 1 d . U P A 1
H19A H 0.316415 0.587464 0.838786 0.051 Uiso 0.862(13) 1 calc R U P A 1
H19B H 0.388672 0.455690 0.814376 0.051 Uiso 0.862(13) 1 calc R U P A 1
C19A C 0.3121(16) 0.582(3) 0.7638(16) 0.040(5) Uani 0.138(13) 1 d . U P A 2
H19C H 0.319995 0.559242 0.826134 0.048 Uiso 0.138(13) 1 calc R U P A 2
H19D H 0.266076 0.666640 0.759145 0.048 Uiso 0.138(13) 1 calc R U P A 2
C20 C 0.52980(18) 0.6597(2) 0.79790(11) 0.0379(4) Uani 1 1 d . . . . .
H20A H 0.575590 0.723388 0.765186 0.057 Uiso 1 1 calc R U . . .
H20B H 0.584014 0.585335 0.816026 0.057 Uiso 1 1 calc R U . . .
H20C H 0.501292 0.703175 0.849095 0.057 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
Li O1 1.952(3) . ?
Li O2 1.988(3) . ?
Li C10 2.228(3) . ?
Li C9 2.231(3) . ?
Li C2 2.276(3) . ?
Li C1 2.298(3) 3_666 ?
Li C1 2.313(3) . ?
Li C19A 2.621(18) . ?
Li C18 2.777(3) . ?
Li C19 2.788(4) . ?
C1 C2 1.445(2) . ?
C1 C1 1.448(3) 3_666 ?
C1 C10 1.450(2) 3_666 ?
C2 C9 1.413(2) . ?
C2 C3 1.471(2) . ?
C3 C8 1.402(2) . ?
C3 C4 1.402(2) . ?
C4 C5 1.387(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.379(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(2) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.423(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.460(2) . ?
C11 C16 1.405(2) . ?
C11 C12 1.408(2) . ?
C12 C13 1.383(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
O1 C18 1.418(2) . ?
O1 C17 1.420(2) . ?
O2 C19A 1.336(17) . ?
O2 C19 1.403(3) . ?
O2 C20 1.413(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19A 1.274(19) . ?
C18 C19 1.500(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
O1 Li O2 84.15(11) . . ?
O1 Li C10 125.47(14) . . ?
O2 Li C10 124.19(15) . . ?
O1 Li C9 162.07(16) . . ?
O2 Li C9 103.13(13) . . ?
C10 Li C9 37.23(7) . . ?
O1 Li C2 154.41(16) . . ?
O2 Li C2 111.82(13) . . ?
C10 Li C2 62.86(9) . . ?
C9 Li C2 36.52(7) . . ?
O1 Li C1 108.81(13) . 3_666 ?
O2 Li C1 161.38(16) . 3_666 ?
C10 Li C1 37.32(7) . 3_666 ?
C9 Li C1 60.68(8) . 3_666 ?
C2 Li C1 61.59(8) . 3_666 ?
O1 Li C1 121.11(14) . . ?
O2 Li C1 145.81(15) . . ?
C10 Li C1 62.22(8) . . ?
C9 Li C1 60.37(8) . . ?
C2 Li C1 36.71(6) . . ?
C1 Li C1 36.61(8) 3_666 . ?
O1 Li C19A 55.7(5) . . ?
O2 Li C19A 29.9(4) . . ?
C10 Li C19A 130.5(7) . . ?
C9 Li C19A 127.2(6) . . ?
C2 Li C19A 141.6(4) . . ?
C1 Li C19A 154.0(6) 3_666 . ?
C1 Li C19A 167.1(7) . . ?
O1 Li C18 28.68(7) . . ?
O2 Li C18 56.41(9) . . ?
C10 Li C18 132.26(13) . . ?
C9 Li C18 149.79(14) . . ?
C2 Li C18 163.65(14) . . ?
C1 Li C18 133.34(13) 3_666 . ?
C1 Li C18 148.96(14) . . ?
C19A Li C18 27.1(4) . . ?
O1 Li C19 56.75(10) . . ?
O2 Li C19 28.32(8) . . ?
C10 Li C19 143.98(17) . . ?
C9 Li C19 131.41(13) . . ?
C2 Li C19 133.68(16) . . ?
C1 Li C19 164.60(16) 3_666 . ?
C1 Li C19 152.69(18) . . ?
C18 Li C19 31.27(11) . . ?
C2 C1 C1 108.04(16) . 3_666 ?
C2 C1 C10 143.74(13) . 3_666 ?
C1 C1 C10 108.20(15) 3_666 3_666 ?
C2 C1 Li 122.36(12) . 3_666 ?
C1 C1 Li 72.26(12) 3_666 3_666 ?
C10 C1 Li 68.72(10) 3_666 3_666 ?
C2 C1 Li 70.25(10) . . ?
C1 C1 Li 71.13(12) 3_666 . ?
C10 C1 Li 123.79(12) 3_666 . ?
Li C1 Li 143.39(8) 3_666 . ?
C9 C2 C1 106.19(12) . . ?
C9 C2 C3 122.63(13) . . ?
C1 C2 C3 130.44(13) . . ?
C9 C2 Li 69.99(11) . . ?
C1 C2 Li 73.04(10) . . ?
C3 C2 Li 114.15(12) . . ?
C8 C3 C4 117.34(14) . . ?
C8 C3 C2 120.98(14) . . ?
C4 C3 C2 121.51(14) . . ?
C5 C4 C3 121.35(16) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C6 C5 C4 120.23(18) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C7 C6 C5 119.51(16) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 120.63(17) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C3 120.93(17) . . ?
C7 C8 H8 119.5 . . ?
C3 C8 H8 119.5 . . ?
C2 C9 C10 111.84(13) . . ?
C2 C9 Li 73.50(11) . . ?
C10 C9 Li 71.29(11) . . ?
C2 C9 H9 124.1 . . ?
C10 C9 H9 124.1 . . ?
Li C9 H9 122.7 . . ?
C9 C10 C1 105.58(12) . 3_666 ?
C9 C10 C11 123.59(13) . . ?
C1 C10 C11 130.12(13) 3_666 . ?
C9 C10 Li 71.48(11) . . ?
C1 C10 Li 73.96(11) 3_666 . ?
C11 C10 Li 111.93(12) . . ?
C16 C11 C12 116.32(14) . . ?
C16 C11 C10 122.91(13) . . ?
C12 C11 C10 120.74(13) . . ?
C13 C12 C11 122.10(14) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C12 C13 C14 120.61(15) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C15 118.54(15) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C14 C15 C16 121.13(15) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C11 121.23(15) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
C18 O1 C17 113.93(15) . . ?
C18 O1 Li 109.96(13) . . ?
C17 O1 Li 128.69(14) . . ?
C19A O2 C20 131.1(9) . . ?
C19 O2 C20 113.4(2) . . ?
C19A O2 Li 102.3(8) . . ?
C19 O2 Li 109.41(15) . . ?
C20 O2 Li 125.76(13) . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19A C18 O1 110.7(8) . . ?
O1 C18 C19 108.61(19) . . ?
C19A C18 Li 69.6(8) . . ?
O1 C18 Li 41.36(9) . . ?
C19 C18 Li 74.79(13) . . ?
O1 C18 H18A 110.0 . . ?
C19 C18 H18A 110.0 . . ?
Li C18 H18A 145.9 . . ?
O1 C18 H18B 110.0 . . ?
C19 C18 H18B 110.0 . . ?
Li C18 H18B 100.8 . . ?
H18A C18 H18B 108.3 . . ?
C19A C18 H18C 109.5 . . ?
O1 C18 H18C 109.5 . . ?
Li C18 H18C 120.0 . . ?
C19A C18 H18D 109.5 . . ?
O1 C18 H18D 109.5 . . ?
Li C18 H18D 129.4 . . ?
H18C C18 H18D 108.1 . . ?
O2 C19 C18 108.5(3) . . ?
O2 C19 Li 42.26(11) . . ?
C18 C19 Li 73.94(14) . . ?
O2 C19 H19A 110.0 . . ?
C18 C19 H19A 110.0 . . ?
Li C19 H19A 146.6 . . ?
O2 C19 H19B 110.0 . . ?
C18 C19 H19B 110.0 . . ?
Li C19 H19B 100.6 . . ?
H19A C19 H19B 108.4 . . ?
C18 C19A O2 129.1(12) . . ?
C18 C19A Li 83.3(8) . . ?
O2 C19A Li 47.8(6) . . ?
C18 C19A H19C 105.0 . . ?
O2 C19A H19C 105.0 . . ?
Li C19A H19C 139.1 . . ?
C18 C19A H19D 105.0 . . ?
O2 C19A H19D 105.0 . . ?
Li C19A H19D 110.5 . . ?
H19C C19A H19D 105.9 . . ?
O2 C20 H20A 109.5 . . ?
O2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
C1 C1 C2 C9 -1.12(18) 3_666 . . . ?
C10 C1 C2 C9 176.81(18) 3_666 . . . ?
Li C1 C2 C9 78.92(16) 3_666 . . . ?
Li C1 C2 C9 -62.54(12) . . . . ?
C1 C1 C2 C3 169.00(15) 3_666 . . . ?
C10 C1 C2 C3 -13.1(3) 3_666 . . . ?
Li C1 C2 C3 -110.95(18) 3_666 . . . ?
Li C1 C2 C3 107.58(17) . . . . ?
C1 C1 C2 Li 61.42(15) 3_666 . . . ?
C10 C1 C2 Li -120.6(2) 3_666 . . . ?
Li C1 C2 Li 141.46(11) 3_666 . . . ?
C9 C2 C3 C8 -41.9(2) . . . . ?
C1 C2 C3 C8 149.38(15) . . . . ?
Li C2 C3 C8 -122.79(15) . . . . ?
C9 C2 C3 C4 133.32(15) . . . . ?
C1 C2 C3 C4 -35.4(2) . . . . ?
Li C2 C3 C4 52.43(19) . . . . ?
C8 C3 C4 C5 1.8(2) . . . . ?
C2 C3 C4 C5 -173.57(15) . . . . ?
C3 C4 C5 C6 -1.3(3) . . . . ?
C4 C5 C6 C7 -0.2(3) . . . . ?
C5 C6 C7 C8 1.0(3) . . . . ?
C6 C7 C8 C3 -0.4(3) . . . . ?
C4 C3 C8 C7 -1.0(2) . . . . ?
C2 C3 C8 C7 174.41(15) . . . . ?
C1 C2 C9 C10 3.23(16) . . . . ?
C3 C2 C9 C10 -167.85(13) . . . . ?
Li C2 C9 C10 -61.36(13) . . . . ?
C1 C2 C9 Li 64.59(12) . . . . ?
C3 C2 C9 Li -106.49(15) . . . . ?
C2 C9 C10 C1 -4.00(16) . . . 3_666 ?
Li C9 C10 C1 -66.68(12) . . . 3_666 ?
C2 C9 C10 C11 167.19(13) . . . . ?
Li C9 C10 C11 104.51(15) . . . . ?
C2 C9 C10 Li 62.68(13) . . . . ?
C9 C10 C11 C16 -155.96(14) . . . . ?
C1 C10 C11 C16 12.9(2) 3_666 . . . ?
Li C10 C11 C16 -74.21(17) . . . . ?
C9 C10 C11 C12 22.1(2) . . . . ?
C1 C10 C11 C12 -169.05(14) 3_666 . . . ?
Li C10 C11 C12 103.82(15) . . . . ?
C16 C11 C12 C13 -2.2(2) . . . . ?
C10 C11 C12 C13 179.66(14) . . . . ?
C11 C12 C13 C14 0.1(2) . . . . ?
C12 C13 C14 C15 1.9(2) . . . . ?
C13 C14 C15 C16 -1.8(3) . . . . ?
C14 C15 C16 C11 -0.3(2) . . . . ?
C12 C11 C16 C15 2.2(2) . . . . ?
C10 C11 C16 C15 -179.65(14) . . . . ?
C17 O1 C18 C19A -159.9(16) . . . . ?
Li O1 C18 C19A -7.2(16) . . . . ?
C17 O1 C18 C19 170.5(2) . . . . ?
Li O1 C18 C19 -36.7(3) . . . . ?
C17 O1 C18 Li -152.7(2) . . . . ?
C20 O2 C19 C18 177.5(2) . . . . ?
Li O2 C19 C18 -36.6(4) . . . . ?
C20 O2 C19 Li -145.8(3) . . . . ?
O1 C18 C19 O2 48.9(4) . . . . ?
Li C18 C19 O2 24.7(2) . . . . ?
O1 C18 C19 Li 24.18(17) . . . . ?
O1 C18 C19A O2 -10(4) . . . . ?
Li C18 C19A O2 -15(3) . . . . ?
O1 C18 C19A Li 5.1(11) . . . . ?
C20 O2 C19A C18 -150(2) . . . . ?
Li O2 C19A C18 20(4) . . . . ?
C20 O2 C19A Li -169.7(15) . . . . ?

_refine_diff_density_max         0.626
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.046



####################################################################### 
# 
# 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_pla23074_refinalized
_database_code_depnum_ccdc_archive 'CCDC 2357825'
_audit_update_record             
;
2024-06-18 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
_audit_creation_date             2024-06-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H62 K2 O8'
_chemical_formula_sum            'C48 H62 K2 O8'
_chemical_formula_weight         845.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         'K2 O8 C50 H70'
_chemical_oxdiff_usercomment     NJK-07-043
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.14420(10)
_cell_length_b                   13.06880(10)
_cell_length_c                   16.74600(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.8280(10)
_cell_angle_gamma                90
_cell_volume                     2334.47(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    34332
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      79.6210
_cell_measurement_theta_min      4.1070
_shelx_estimated_absorpt_T_max   0.721
_shelx_estimated_absorpt_T_min   0.621
_exptl_absorpt_coefficient_mu    2.192
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.498
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.95a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'intense red'
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             904
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0941
0 0 1 0.1432
0 -1 -1 0.0604
1 -1 1 0.0858
-1 -2 0 0.1057
0 1 1 0.1016
-2 1 -1 0.0900
-2 -1 -1 0.0786
1 -1 -1 0.0664
2 -1 1 0.0785
-1 -2 2 0.1112
0 2 -1 0.0902
-1 2 -2 0.0901
1 1 -1 0.0753
0 1 -2 0.0828
-2 -1 2 0.1280
2 1 -1 0.0630
0 -1 1 0.0994

_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0003 -0.0016 -0.9995 0.0144 -0.0626 0.0714
0.0003 0.0016 0.9995 -0.0144 0.0626 -0.0714
-0.0020 -1.0009 -0.9970 0.1307 -0.0461 0.0626
0.9986 -0.9970 1.0002 0.1029 0.0034 -0.2031
-1.0033 -1.9992 0.0068 0.2314 0.1089 0.1051
0.0020 1.0009 0.9970 -0.1307 0.0461 -0.0626
-1.9985 0.9963 -0.9984 -0.1040 0.0725 0.3260
-2.0019 -1.0022 -0.9934 0.1285 0.1056 0.3082
0.9980 -1.0002 -0.9988 0.1318 -0.1219 -0.0603
1.9985 -0.9963 0.9984 0.1040 -0.0725 -0.3260
-1.0027 -1.9959 2.0058 0.2026 0.2342 -0.0378
0.0031 1.9969 -1.0045 -0.2181 -0.0958 0.0892
-0.9972 1.9946 -2.0022 -0.2047 -0.0826 0.2835
1.0013 0.9983 -1.0038 -0.1007 -0.1550 -0.0425
0.0011 0.9960 -2.0015 -0.0874 -0.1418 0.1517
-2.0010 -0.9973 2.0051 0.0852 0.2935 0.0939
2.0013 0.9989 -1.0056 -0.0996 -0.2308 -0.1654
-0.0014 -0.9976 1.0020 0.1018 0.0792 -0.0803

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            51712
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.078
_diffrn_reflns_theta_min         4.144
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00   8.00   0.50    0.05    --   47.94 -19.00-180.00   68
  2  ω    -25.00  34.00   0.50    0.05    --   47.94 -37.00 -60.00  118
  3  ω    -26.00   8.00   0.50    0.05    --   47.94 -19.00 -30.00   68
  4  ω    -26.00   8.00   0.50    0.05    --   47.94 -19.00 120.00   68
  5  ω     85.00 111.00   0.50    0.21    --  113.25 -82.00  57.53   52
  6  ω     57.00 111.00   0.50    0.21    --  113.25-125.00  60.00  108
  7  ω     48.00  80.00   0.50    0.21    --  113.25-125.00 -60.00   64
  8  ω     86.00 111.00   0.50    0.21    --  113.25-125.00 -60.00   50
  9  ω     44.00 125.00   0.50    0.21    --  113.25-143.00 -91.18  162
 10  ω     44.00  91.00   0.50    0.21    --  113.25-125.00-150.00   94
 11  ω     47.00 108.00   0.50    0.21    --  113.25-106.00 -22.31  122
 12  ω      0.00  80.00   0.50    0.05    --   47.94 -99.00-120.00  160
 13  ω     42.00  83.00   0.50    0.21    --  113.25 -94.00  30.00   82
 14  ω     75.00 105.00   0.50    0.21    --  113.25 -94.00  90.00   60
 15  ω     70.00 104.00   0.50    0.21    --  113.25 -94.00 120.00   68
 16  ω     68.00 103.00   0.50    0.21    --  113.25 -94.00 150.00   70
 17  ω     78.00 107.00   0.50    0.21    --  113.25-104.00  48.50   58
 18  ω     43.00  69.00   0.50    0.21    --  113.25 -94.00   0.00   52
 19  ω     71.00  97.00   0.50    0.21    --  113.25 -94.00 -90.00   52
 20  ω     77.00 103.00   0.50    0.21    --  113.25 -90.00-174.44   52
 21  ω     68.00 106.00   0.50    0.21    --  113.25 -94.00-180.00   76
 22  ω     42.00 106.00   0.50    0.21    --  113.25 -94.00-150.00  128
 23  ω     42.00  86.00   0.50    0.21    --  113.25 -94.00-120.00   88
 24  ω     89.00 115.00   0.50    0.21    --  113.25 -88.00  46.29   52
 25  ω     57.00  82.00   0.50    0.21    --  113.25 -88.00  46.29   50
 26  ω     43.00  73.00   0.50    0.21    --  113.25 -82.00  57.53   60
 27  ω    103.00 128.00   0.50    0.21    --  113.25 -86.00 170.86   50
 28  ω     42.00  71.00   0.50    0.21    --  113.25 -61.00  90.00   58
 29  ω     58.00 112.00   0.50    0.21    --  113.25 -77.00  90.00  108
 30  ω     98.00 132.00   0.50    0.21    --  113.25 -77.00 -90.00   68
 31  ω     84.00 111.00   0.50    0.21    --  113.25 -77.00 -60.00   54
 32  ω     53.00  79.00   0.50    0.21    --  113.25 -77.00 -60.00   52
 33  ω     42.00  88.00   0.50    0.21    --  113.25 -77.00 -90.00   92
 34  ω     43.00  75.00   0.50    0.21    --  113.25 -77.00-150.00   64
 35  ω     51.00  80.00   0.50    0.21    --  113.25 -77.00-180.00   58
 36  ω     78.00 125.00   0.50    0.21    --  113.25 -77.00-150.00   94
 37  ω    100.00 135.00   0.50    0.21    --  113.25 -76.00 -41.98   70
 38  ω    105.00 131.00   0.50    0.21    --  113.25 -77.00   0.00   52
 39  ω     42.00  67.00   0.50    0.21    --  113.25 -61.00 -90.00   50
 40  ω     43.00  70.00   0.50    0.21    --  113.25 -61.00 -30.00   54
 41  ω     43.00  69.00   0.50    0.21    --  113.25 -61.00-120.00   52
 42  ω     44.00  70.00   0.50    0.21    --  113.25 -77.00  30.00   52
 43  ω     42.00  71.00   0.50    0.21    --  113.25 -61.00  60.00   58
 44  ω     46.00  73.00   0.50    0.21    --  113.25 -62.00 107.82   54
 45  ω    100.00 171.00   0.50    0.21    --  113.25  15.00  30.00  142
 46  ω    124.00 168.00   0.50    0.21    --  113.25  61.00 150.00   88
 47  ω    118.00 145.00   0.50    0.21    --  113.25  61.00 120.00   54
 48  ω    150.00 178.00   0.50    0.21    --  113.25  61.00 120.00   56
 49  ω    118.00 145.00   0.50    0.21    --  113.25  77.00  60.00   54
 50  ω    108.00 175.00   0.50    0.21    --  113.25  61.00 -60.00  134
 51  ω    120.00 175.00   0.50    0.21    --  113.25  77.00 -90.00  110
 52  ω    107.00 143.00   0.50    0.21    --  113.25  61.00-120.00   72
 53  ω    146.00 175.00   0.50    0.21    --  113.25  77.00-150.00   58
 54  ω    145.00 170.00   0.50    0.21    --  113.25  61.00-120.00   50
 55  ω    105.00 173.00   0.50    0.21    --  113.25  45.00-150.00  136
 56  ω    101.00 135.00   0.50    0.21    --  113.25  30.00-150.00   68
 57  ω    112.00 172.00   0.50    0.21    --  113.25  15.00  60.00  120
 58  ω    103.00 152.00   0.50    0.21    --  113.25  30.00 150.00   98
 59  ω    111.00 137.00   0.50    0.21    --  113.25  61.00  90.00   52
 60  ω    140.00 166.00   0.50    0.21    --  113.25  61.00  90.00   52
 61  ω    106.00 146.00   0.50    0.21    --  113.25  15.00 -90.00   80
 62  ω    122.00 148.00   0.50    0.21    --  113.25  15.00-120.00   52
 63  ω    100.00 140.00   0.50    0.21    --  113.25  15.00 -60.00   80
 64  ω    103.00 178.00   0.50    0.21    --  113.25 111.00  87.37  150
 65  ω    133.00 159.00   0.50    0.21    --  113.25 125.00 150.00   52
 66  ω    126.00 163.00   0.50    0.21    --  113.25 125.00  90.00   74
 67  ω    122.00 154.00   0.50    0.21    --  113.25 125.00   0.00   64
 68  ω    108.00 158.00   0.50    0.21    --  113.25 125.00 -60.00  100
 69  ω    149.00 175.00   0.50    0.21    --  113.25 125.00-120.00   52
 70  ω    119.00 145.00   0.50    0.21    --  113.25 125.00-180.00   52
 71  ω    102.00 128.00   0.50    0.21    --  113.25 125.00-120.00   52
 72  ω    138.00 170.00   0.50    0.21    --  113.25 117.00 120.62   64
 73  ω    -71.00  16.00   0.50    0.05    --  -47.94  77.00   0.00  174
 74  ω    -42.00  25.00   0.50    0.05    --  -47.94  37.00 -90.00  134
 75  ω    -16.00  28.00   0.50    0.05    --  -47.94  19.00 -30.00   88
 76  ω    -42.00  25.00   0.50    0.05    --  -47.94  37.00 150.00  134
 77  ω    -16.00  28.00   0.50    0.05    --  -47.94  19.00 120.00   88
 78  ω    -16.00  28.00   0.50    0.05    --  -47.94  19.00   0.00   88
 79  ω    -16.00  28.00   0.50    0.05    --  -47.94  19.00  30.00   88
 80  ω    -53.00 -20.00   0.50    0.21    --  -91.75  45.00 150.00   66
 81  ω   -163.00 -97.00   0.50    0.21    --  -91.75 -52.00 -87.45  132
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0011411000
_diffrn_orient_matrix_UB_12      -0.1163938000
_diffrn_orient_matrix_UB_13      -0.0142589000
_diffrn_orient_matrix_UB_21      -0.0757053000
_diffrn_orient_matrix_UB_22      -0.0162816000
_diffrn_orient_matrix_UB_23      0.0627251000
_diffrn_orient_matrix_UB_31      -0.1229717000
_diffrn_orient_matrix_UB_32      0.0089150000
_diffrn_orient_matrix_UB_33      -0.0714467000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4747
_reflns_number_total             5064
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.95a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.95a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       0.0047(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5064
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0347
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0501P)²+0.4437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.0995
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C23-C22 \\sim C26-C25
 with sigma of 0.02
 O5-C22 \\sim O3-C25 \\sim O4-C26 \\sim O4-C23
 with sigma of 0.02
 O3-C21 \\sim O5-C21 \\sim O4-C24
 with sigma of 0.02
3. Others
 Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(O5)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C23)=
 Sof(H23A)=Sof(H23B)=1-FVAR(1)
 Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(O3)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=
 Sof(H26A)=Sof(H26B)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C18(H18A,H18B), C25(H25A,H25B), C22(H22A,H22B), C26(H26A,
 H26B), C23(H23A,H23B)
4.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C16(H16), C10(H10), C12(H12), C7(H7), C9(H9), C8(H8), C15(H15),
 C14(H14), C13(H13)
4.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C21(H21D,H21E,H21F), C21(H21A,H21B,H21C), C20(H20A,H20B,
 H20C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.65597(2) 0.46789(2) 0.66991(2) 0.04479(11) Uani 1 1 d . . . . .
O2 O 0.77190(11) 0.60118(9) 0.79573(7) 0.0591(3) Uani 1 1 d . . . . .
O4 O 0.70389(11) 0.30457(9) 0.77984(7) 0.0607(3) Uani 1 1 d D . . . .
O1 O 0.91960(10) 0.47119(10) 0.72795(8) 0.0623(3) Uani 1 1 d . . . . .
C3 C 0.64753(9) 0.55888(8) 0.50294(6) 0.0279(2) Uani 1 1 d . . . . .
C4 C 0.51774(9) 0.55304(7) 0.50241(6) 0.0264(2) Uani 1 1 d . . . . .
C2 C 0.68645(10) 0.45740(8) 0.49664(7) 0.0299(2) Uani 1 1 d . . . . .
C1 C 0.59030(9) 0.38623(8) 0.49621(6) 0.0282(2) Uani 1 1 d . . . . .
C11 C 0.73713(10) 0.64304(8) 0.52436(7) 0.0318(2) Uani 1 1 d . . . . .
C5 C 0.61560(10) 0.27740(8) 0.51215(6) 0.0311(2) Uani 1 1 d . . . . .
C6 C 0.53993(11) 0.21394(9) 0.54503(7) 0.0357(2) Uani 1 1 d . . . . .
H6 H 0.467896 0.241763 0.556479 0.043 Uiso 1 1 calc R U . . .
C16 C 0.72440(11) 0.72344(9) 0.57654(7) 0.0395(3) Uani 1 1 d . . . . .
H16 H 0.651302 0.726971 0.594743 0.047 Uiso 1 1 calc R U . . .
C10 C 0.72265(11) 0.23144(10) 0.49847(8) 0.0423(3) Uani 1 1 d . . . . .
H10 H 0.776420 0.271655 0.476269 0.051 Uiso 1 1 calc R U . . .
C12 C 0.84656(11) 0.64278(11) 0.49825(9) 0.0447(3) Uani 1 1 d . . . . .
H12 H 0.858626 0.589975 0.462349 0.054 Uiso 1 1 calc R U . . .
C7 C 0.56867(13) 0.11105(9) 0.56112(9) 0.0464(3) Uani 1 1 d . . . . .
H7 H 0.514776 0.069473 0.582153 0.056 Uiso 1 1 calc R U . . .
C9 C 0.75133(13) 0.12958(11) 0.51648(10) 0.0523(3) Uani 1 1 d . . . . .
H9 H 0.825110 0.101512 0.507687 0.063 Uiso 1 1 calc R U . . .
C8 C 0.67400(14) 0.06810(10) 0.54712(10) 0.0541(4) Uani 1 1 d . . . . .
H8 H 0.692884 -0.002274 0.558341 0.065 Uiso 1 1 calc R U . . .
C15 C 0.81613(15) 0.79818(10) 0.60234(10) 0.0556(4) Uani 1 1 d . . . . .
H15 H 0.805285 0.851282 0.638373 0.067 Uiso 1 1 calc R U . . .
C14 C 0.92272(15) 0.79628(12) 0.57631(12) 0.0668(5) Uani 1 1 d . . . . .
H14 H 0.985151 0.847620 0.593968 0.080 Uiso 1 1 calc R U . . .
C13 C 0.93703(13) 0.71845(13) 0.52414(12) 0.0627(4) Uani 1 1 d . . . . .
H13 H 1.009939 0.716580 0.505635 0.075 Uiso 1 1 calc R U . . .
C24 C 0.79005(19) 0.23307(15) 0.76353(13) 0.0756(5) Uani 1 1 d D . . . .
H24A H 0.751845 0.199322 0.709923 0.113 Uiso 1 1 calc R U . . .
H24B H 0.811405 0.181666 0.808021 0.113 Uiso 1 1 calc R U . . .
H24C H 0.866283 0.268950 0.761403 0.113 Uiso 1 1 calc R U . . .
C19 C 0.90262(17) 0.58889(16) 0.83098(12) 0.0725(5) Uani 1 1 d . . . . .
H19A H 0.919089 0.532072 0.871820 0.087 Uiso 1 1 calc R U . . .
H19B H 0.938865 0.652200 0.860779 0.087 Uiso 1 1 calc R U . . .
C18 C 0.96258(16) 0.56650(17) 0.76462(14) 0.0741(5) Uani 1 1 d . . . . .
H18A H 0.941489 0.620912 0.721688 0.089 Uiso 1 1 calc R U . . .
H18B H 1.054828 0.564737 0.788750 0.089 Uiso 1 1 calc R U . . .
C21 C 0.35805(17) 0.44544(18) 0.71931(13) 0.0752(5) Uani 1 1 d D . . . .
H21D H 0.338437 0.497670 0.675444 0.113 Uiso 0.292(9) 1 calc R U P A 2
H21E H 0.313625 0.461131 0.760496 0.113 Uiso 0.292(9) 1 calc R U P A 2
H21F H 0.331558 0.378187 0.694581 0.113 Uiso 0.292(9) 1 calc R U P A 2
H21A H 0.368504 0.487881 0.769113 0.113 Uiso 0.708(9) 1 calc R U P A 1
H21B H 0.288631 0.397463 0.714165 0.113 Uiso 0.708(9) 1 calc R U P A 1
H21C H 0.339633 0.489314 0.669778 0.113 Uiso 0.708(9) 1 calc R U P A 1
C20 C 0.7088(2) 0.61768(18) 0.85668(13) 0.0815(6) Uani 1 1 d . . . . .
H20A H 0.618224 0.620831 0.829606 0.122 Uiso 1 1 calc R U . . .
H20B H 0.737042 0.682330 0.885678 0.122 Uiso 1 1 calc R U . . .
H20C H 0.727257 0.561314 0.896997 0.122 Uiso 1 1 calc R U . . .
C17 C 0.98477(18) 0.4386(2) 0.67134(14) 0.0946(8) Uani 1 1 d . . . . .
H17A H 0.948623 0.374223 0.645175 0.142 Uiso 1 1 calc R U . . .
H17B H 1.073420 0.428200 0.701450 0.142 Uiso 1 1 calc R U . . .
H17C H 0.977356 0.490908 0.628231 0.142 Uiso 1 1 calc R U . . .
O3 O 0.4851(4) 0.4445(6) 0.7578(4) 0.0506(16) Uani 0.292(9) 1 d D . P A 2
O5 O 0.46886(18) 0.3905(3) 0.72631(19) 0.0623(10) Uani 0.708(9) 1 d D . P A 1
C25 C 0.5206(9) 0.3687(9) 0.8207(6) 0.064(2) Uani 0.292(9) 1 d D . P A 2
H25A H 0.444865 0.342376 0.833373 0.076 Uiso 0.292(9) 1 calc R U P A 2
H25B H 0.575682 0.399862 0.872255 0.076 Uiso 0.292(9) 1 calc R U P A 2
C22 C 0.5028(3) 0.3240(4) 0.7959(2) 0.0583(8) Uani 0.708(9) 1 d D . P A 1
H22A H 0.427856 0.287327 0.801387 0.070 Uiso 0.708(9) 1 calc R U P A 1
H22B H 0.539285 0.363619 0.847587 0.070 Uiso 0.708(9) 1 calc R U P A 1
C26 C 0.5868(12) 0.2834(9) 0.7951(8) 0.079(4) Uani 0.292(9) 1 d D . P A 2
H26A H 0.601409 0.230145 0.838928 0.095 Uiso 0.292(9) 1 calc R U P A 2
H26B H 0.530103 0.253530 0.743605 0.095 Uiso 0.292(9) 1 calc R U P A 2
C23 C 0.5961(4) 0.2496(4) 0.7830(3) 0.0574(9) Uani 0.708(9) 1 d D . P A 1
H23A H 0.618168 0.199695 0.829418 0.069 Uiso 0.708(9) 1 calc R U P A 1
H23B H 0.560742 0.211752 0.730203 0.069 Uiso 0.708(9) 1 calc R U P A 1
H2 H 0.7718(14) 0.4383(11) 0.5016(9) 0.040(4) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O2 2.7507(12) . ?
K1 O4 2.7678(12) . ?
K1 O1 2.8151(11) . ?
K1 C3 3.0148(10) . ?
K1 C4 2.9858(10) 3_666 ?
K1 C4 2.9963(10) . ?
K1 C2 3.0206(11) . ?
K1 C1 2.9838(10) . ?
K1 O3 2.740(4) . ?
K1 O5 2.7207(19) . ?
O2 C19 1.414(2) . ?
O2 C20 1.414(2) . ?
O4 C24 1.422(2) . ?
O4 C26 1.428(11) . ?
O4 C23 1.414(4) . ?
O1 C18 1.410(2) . ?
O1 C17 1.416(2) . ?
C3 C4 1.4459(13) . ?
C3 C2 1.4087(15) . ?
C3 C11 1.4588(14) . ?
C4 C4 1.4375(19) 3_666 ?
C4 C1 1.4479(13) 3_666 ?
C2 C1 1.4173(14) . ?
C2 H2 0.963(15) . ?
C1 C5 1.4594(14) . ?
C11 C16 1.3997(17) . ?
C11 C12 1.4097(16) . ?
C5 C6 1.4039(16) . ?
C5 C10 1.4124(15) . ?
C6 H6 0.9500 . ?
C6 C7 1.3905(17) . ?
C16 H16 0.9500 . ?
C16 C15 1.3894(18) . ?
C10 H10 0.9500 . ?
C10 C9 1.3817(19) . ?
C12 H12 0.9500 . ?
C12 C13 1.3890(19) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(2) . ?
C9 H9 0.9500 . ?
C9 C8 1.381(2) . ?
C8 H8 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.379(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.380(3) . ?
C13 H13 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C18 1.482(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C21 H21D 0.9800 . ?
C21 H21E 0.9800 . ?
C21 H21F 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 O3 1.375(4) . ?
C21 O5 1.403(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
O3 C25 1.417(7) . ?
O5 C22 1.415(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.468(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.483(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 K1 O4 91.23(3) . . ?
O2 K1 O1 60.93(4) . . ?
O2 K1 C3 110.01(3) . . ?
O2 K1 C4 118.82(3) . . ?
O2 K1 C4 145.85(3) . 3_666 ?
O2 K1 C2 127.30(3) . . ?
O2 K1 C1 154.35(3) . . ?
O4 K1 O1 78.52(4) . . ?
O4 K1 C3 150.37(3) . . ?
O4 K1 C4 148.98(3) . . ?
O4 K1 C4 121.23(3) . 3_666 ?
O4 K1 C2 123.38(3) . . ?
O4 K1 C1 108.56(3) . . ?
O1 K1 C3 93.63(3) . . ?
O1 K1 C4 130.91(3) . 3_666 ?
O1 K1 C4 121.32(3) . . ?
O1 K1 C2 86.33(3) . . ?
O1 K1 C1 106.20(3) . . ?
C3 K1 C2 27.00(3) . . ?
C4 K1 C3 45.76(3) 3_666 . ?
C4 K1 C3 27.83(3) . . ?
C4 K1 C4 27.81(4) 3_666 . ?
C4 K1 C2 44.59(3) . . ?
C4 K1 C2 44.70(3) 3_666 . ?
C1 K1 C3 45.89(3) . . ?
C1 K1 C4 46.03(3) . . ?
C1 K1 C4 28.07(3) . 3_666 ?
C1 K1 C2 27.30(3) . . ?
O3 K1 O2 84.52(18) . . ?
O3 K1 O4 65.61(11) . . ?
O3 K1 O1 129.37(11) . . ?
O3 K1 C3 134.61(8) . . ?
O3 K1 C4 107.18(8) . . ?
O3 K1 C2 143.11(14) . . ?
O3 K1 C1 118.12(16) . . ?
O5 K1 O2 101.93(10) . . ?
O5 K1 O4 60.15(5) . . ?
O5 K1 O1 135.56(5) . . ?
O5 K1 C3 130.33(5) . . ?
O5 K1 C4 87.35(7) . 3_666 ?
O5 K1 C4 103.00(5) . . ?
O5 K1 C2 128.84(9) . . ?
O5 K1 C1 102.07(9) . . ?
C19 O2 K1 116.53(10) . . ?
C19 O2 C20 112.57(14) . . ?
C20 O2 K1 115.34(12) . . ?
C24 O4 K1 112.96(11) . . ?
C24 O4 C26 127.6(5) . . ?
C26 O4 K1 105.0(5) . . ?
C23 O4 K1 114.5(2) . . ?
C23 O4 C24 107.6(2) . . ?
C18 O1 K1 110.67(10) . . ?
C18 O1 C17 112.44(17) . . ?
C17 O1 K1 116.77(11) . . ?
C4 C3 K1 75.37(6) . . ?
C4 C3 C11 130.81(9) . . ?
C2 C3 K1 76.73(6) . . ?
C2 C3 C4 106.20(9) . . ?
C2 C3 C11 121.64(9) . . ?
C11 C3 K1 103.53(6) . . ?
K1 C4 K1 152.19(4) 3_666 . ?
C3 C4 K1 76.79(6) . . ?
C3 C4 K1 112.23(6) . 3_666 ?
C3 C4 C1 143.71(9) . 3_666 ?
C4 C4 K1 76.50(7) 3_666 3_666 ?
C4 C4 K1 75.69(7) 3_666 . ?
C4 C4 C3 108.04(10) 3_666 . ?
C4 C4 C1 108.25(10) 3_666 3_666 ?
C1 C4 K1 113.15(6) 3_666 . ?
C1 C4 K1 75.89(5) 3_666 3_666 ?
K1 C2 H2 108.2(9) . . ?
C3 C2 K1 76.27(6) . . ?
C3 C2 C1 111.69(9) . . ?
C3 C2 H2 123.7(9) . . ?
C1 C2 K1 74.90(6) . . ?
C1 C2 H2 123.8(9) . . ?
C4 C1 K1 76.04(6) 3_666 . ?
C4 C1 C5 130.45(9) 3_666 . ?
C2 C1 K1 77.80(6) . . ?
C2 C1 C4 105.73(9) . 3_666 ?
C2 C1 C5 122.20(9) . . ?
C5 C1 K1 100.97(6) . . ?
C16 C11 C3 122.25(10) . . ?
C16 C11 C12 116.65(11) . . ?
C12 C11 C3 120.92(11) . . ?
C6 C5 C1 122.77(10) . . ?
C6 C5 C10 116.35(10) . . ?
C10 C5 C1 120.82(10) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.10(12) . . ?
C7 C6 H6 119.5 . . ?
C11 C16 H16 119.2 . . ?
C15 C16 C11 121.57(13) . . ?
C15 C16 H16 119.2 . . ?
C5 C10 H10 119.1 . . ?
C9 C10 C5 121.81(13) . . ?
C9 C10 H10 119.1 . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.09(14) . . ?
C13 C12 H12 119.5 . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.30(13) . . ?
C8 C7 H7 119.3 . . ?
C10 C9 H9 119.6 . . ?
C8 C9 C10 120.79(13) . . ?
C8 C9 H9 119.6 . . ?
C7 C8 C9 118.62(12) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C16 C15 H15 119.6 . . ?
C14 C15 C16 120.84(15) . . ?
C14 C15 H15 119.6 . . ?
C15 C14 H14 120.6 . . ?
C15 C14 C13 118.78(13) . . ?
C13 C14 H14 120.6 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.06(15) . . ?
C14 C13 H13 119.5 . . ?
O4 C24 H24A 109.5 . . ?
O4 C24 H24B 109.5 . . ?
O4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2 C19 H19A 109.6 . . ?
O2 C19 H19B 109.6 . . ?
O2 C19 C18 110.07(15) . . ?
H19A C19 H19B 108.2 . . ?
C18 C19 H19A 109.6 . . ?
C18 C19 H19B 109.6 . . ?
O1 C18 C19 109.33(15) . . ?
O1 C18 H18A 109.8 . . ?
O1 C18 H18B 109.8 . . ?
C19 C18 H18A 109.8 . . ?
C19 C18 H18B 109.8 . . ?
H18A C18 H18B 108.3 . . ?
H21D C21 H21E 109.5 . . ?
H21D C21 H21F 109.5 . . ?
H21E C21 H21F 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O3 C21 H21D 109.5 . . ?
O3 C21 H21E 109.5 . . ?
O3 C21 H21F 109.5 . . ?
O5 C21 H21A 109.5 . . ?
O5 C21 H21B 109.5 . . ?
O5 C21 H21C 109.5 . . ?
O2 C20 H20A 109.5 . . ?
O2 C20 H20B 109.5 . . ?
O2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C21 O3 K1 121.9(3) . . ?
C21 O3 C25 112.5(5) . . ?
C25 O3 K1 112.9(4) . . ?
C21 O5 K1 121.69(19) . . ?
C21 O5 C22 113.7(2) . . ?
C22 O5 K1 117.72(16) . . ?
O3 C25 H25A 109.3 . . ?
O3 C25 H25B 109.3 . . ?
O3 C25 C26 111.7(7) . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
O5 C22 H22A 110.0 . . ?
O5 C22 H22B 110.0 . . ?
O5 C22 C23 108.3(3) . . ?
H22A C22 H22B 108.4 . . ?
C23 C22 H22A 110.0 . . ?
C23 C22 H22B 110.0 . . ?
O4 C26 C25 117.9(8) . . ?
O4 C26 H26A 107.8 . . ?
O4 C26 H26B 107.8 . . ?
C25 C26 H26A 107.8 . . ?
C25 C26 H26B 107.8 . . ?
H26A C26 H26B 107.2 . . ?
O4 C23 C22 108.2(3) . . ?
O4 C23 H23A 110.1 . . ?
O4 C23 H23B 110.1 . . ?
C22 C23 H23A 110.1 . . ?
C22 C23 H23B 110.1 . . ?
H23A C23 H23B 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 O2 C19 C18 40.5(2) . . . . ?
K1 O4 C26 C25 -51.7(10) . . . . ?
K1 O4 C23 C22 -50.9(3) . . . . ?
K1 O1 C18 C19 54.96(17) . . . . ?
K1 C3 C4 K1 -152.33(5) . . . 3_666 ?
K1 C3 C4 C4 -69.92(9) . . . 3_666 ?
K1 C3 C4 C1 111.27(15) . . . 3_666 ?
K1 C3 C2 C1 67.31(8) . . . . ?
K1 C3 C11 C16 -58.78(11) . . . . ?
K1 C3 C11 C12 116.26(10) . . . . ?
K1 C2 C1 C4 71.50(7) . . . 3_666 ?
K1 C2 C1 C5 -95.39(9) . . . . ?
K1 C1 C5 C6 71.02(10) . . . . ?
K1 C1 C5 C10 -106.01(10) . . . . ?
K1 O3 C25 C26 -34.9(9) . . . . ?
K1 O5 C22 C23 -45.1(3) . . . . ?
O2 C19 C18 O1 -65.0(2) . . . . ?
C3 C2 C1 K1 -68.17(8) . . . . ?
C3 C2 C1 C4 3.33(12) . . . 3_666 ?
C3 C2 C1 C5 -163.56(10) . . . . ?
C3 C11 C16 C15 174.20(11) . . . . ?
C3 C11 C12 C13 -174.70(12) . . . . ?
C4 C3 C2 K1 -70.20(7) . . . . ?
C4 C3 C2 C1 -2.89(12) . . . . ?
C4 C3 C11 C16 23.44(17) . . . . ?
C4 C3 C11 C12 -161.52(11) . . . . ?
C4 C1 C5 C6 -9.91(17) 3_666 . . . ?
C4 C1 C5 C10 173.06(11) 3_666 . . . ?
C2 C3 C4 K1 -81.16(8) . . . 3_666 ?
C2 C3 C4 K1 71.17(7) . . . . ?
C2 C3 C4 C4 1.25(13) . . . 3_666 ?
C2 C3 C4 C1 -177.56(13) . . . 3_666 ?
C2 C3 C11 C16 -141.37(11) . . . . ?
C2 C3 C11 C12 33.66(16) . . . . ?
C2 C1 C5 C6 153.42(10) . . . . ?
C2 C1 C5 C10 -23.61(16) . . . . ?
C1 C5 C6 C7 -178.54(10) . . . . ?
C1 C5 C10 C9 177.20(12) . . . . ?
C11 C3 C4 K1 -95.40(11) . . . . ?
C11 C3 C4 K1 112.27(11) . . . 3_666 ?
C11 C3 C4 C4 -165.32(11) . . . 3_666 ?
C11 C3 C4 C1 15.9(2) . . . 3_666 ?
C11 C3 C2 K1 97.88(9) . . . . ?
C11 C3 C2 C1 165.19(9) . . . . ?
C11 C16 C15 C14 0.8(2) . . . . ?
C11 C12 C13 C14 0.0(2) . . . . ?
C5 C6 C7 C8 1.46(19) . . . . ?
C5 C10 C9 C8 1.4(2) . . . . ?
C6 C5 C10 C9 -0.02(18) . . . . ?
C6 C7 C8 C9 0.0(2) . . . . ?
C16 C11 C12 C13 0.60(18) . . . . ?
C16 C15 C14 C13 -0.2(2) . . . . ?
C10 C5 C6 C7 -1.39(16) . . . . ?
C10 C9 C8 C7 -1.4(2) . . . . ?
C12 C11 C16 C15 -1.04(17) . . . . ?
C15 C14 C13 C12 -0.3(2) . . . . ?
C24 O4 C26 C25 172.6(6) . . . . ?
C24 O4 C23 C22 -177.3(2) . . . . ?
C21 O3 C25 C26 107.9(9) . . . . ?
C21 O5 C22 C23 163.4(4) . . . . ?
C20 O2 C19 C18 177.04(17) . . . . ?
C17 O1 C18 C19 -172.46(16) . . . . ?
O3 C25 C26 O4 63.3(12) . . . . ?
O5 C22 C23 O4 62.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.143
_oxdiff_exptl_absorpt_empirical_full_min 0.906
####################################################################### 
# 
# 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_pla23075_refinalized
_database_code_depnum_ccdc_archive 'CCDC 2357824'
_audit_update_record             
;
2024-06-18 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
_audit_creation_date             2024-06-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H62 Na2 O8'
_chemical_formula_sum            'C48 H62 Na2 O8'
_chemical_formula_weight         812.95
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Na2 O8 C60 H70'
_chemical_oxdiff_usercomment     NJK-07-040
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.09130(10)
_cell_length_b                   13.28180(10)
_cell_length_c                   15.83920(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.1460(10)
_cell_angle_gamma                90
_cell_volume                     2252.26(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25128
_cell_measurement_temperature    199.98(10)
_cell_measurement_theta_max      79.6870
_cell_measurement_theta_min      4.3640
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.777
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.472
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.95a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'intense red'
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             872
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 2 0 0.0517
-1 2 -2 0.1426
-2 1 -2 0.1318
0 2 1 0.0106
-1 0 2 0.1184
-1 0 0 0.0606
1 0 1 0.0864
2 1 -2 0.0972
1 1 -2 0.1328
-1 -1 2 0.1356
1 -1 -1 0.0598
0 -1 0 0.0664
0 -1 -1 0.1096

_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0019 1.9971 -0.0033 -0.1208 -0.2277 -0.0894
-0.9979 1.9999 -2.0018 -0.0887 -0.1822 0.2987
-1.9987 1.0021 -2.0007 -0.0486 -0.0361 0.4044
0.0022 1.9988 0.9937 -0.2179 -0.1215 -0.0392
-0.9996 0.0019 1.9952 -0.1537 0.1479 -0.0218
-0.9998 0.0016 -0.0011 -0.0406 0.0645 0.1221
0.9999 -0.0014 0.9992 -0.0160 -0.0227 -0.1940
2.0005 0.9959 -1.9963 0.1136 -0.2940 -0.0839
1.0007 0.9974 -1.9974 0.0731 -0.2295 0.0382
-1.0007 -0.9974 1.9974 -0.0731 0.2295 -0.0382
0.9986 -1.0011 -0.9948 0.1778 -0.0246 -0.0665
-0.0011 -0.9993 0.0022 0.0807 0.0816 -0.0164
-0.0012 -0.9995 -0.9959 0.1372 0.0399 0.0556

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            49719
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.947
_diffrn_reflns_theta_min         4.129
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      199.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  25.00   0.50    0.29    --  -47.94  37.00-180.00  134
  2  ω   -120.00 -35.00   0.50    0.29    --  -47.94 -45.00  49.78  170
  3  ω   -120.00 -35.00   0.50    0.29    --  -47.94 -44.00 106.08  170
  4  ω    -71.00  16.00   0.50    0.29    --  -47.94  77.00-150.00  174
  5  ω    -71.00  16.00   0.50    0.29    --  -47.94  77.00  60.00  174
  6  ω    -42.00  25.00   0.50    0.29    --  -47.94  37.00  90.00  134
  7  ω     34.00  94.00   0.50    0.29    --   47.94-125.00 -30.00  120
  8  ω   -163.00-110.00   0.50    1.15    --  -91.75 -77.00-120.00  106
  9  ω    -85.00 -22.00   0.50    1.15    --  -91.75 125.00 -60.00  126
 10  ω   -154.00-122.00   0.50    1.15    --  -91.75 -48.00 118.65   64
 11  ω    -47.00 -21.00   0.50    1.15    --  -91.75  45.00 -90.00   52
 12  ω     80.00 109.00   0.50    1.15    --  113.25-125.00-150.00   58
 13  ω     42.00  67.00   0.50    1.15    --  113.25 -61.00  30.00   50
 14  ω    104.00 139.00   0.50    1.15    --  113.25  55.00-173.94   70
 15  ω    107.00 141.00   0.50    1.15    --  113.25  39.00 -52.54   68
 16  ω    107.00 172.00   0.50    1.15    --  113.25  61.00 150.00  130
 17  ω     59.00 111.00   0.50    1.15    --  113.25-125.00  60.00  104
 18  ω     85.00 111.00   0.50    1.15    --  113.25 -86.00-168.33   52
 19  ω     46.00  71.00   0.50    1.15    --  113.25 -61.00 -90.00   50
 20  ω    103.00 146.00   0.50    1.15    --  113.25  45.00-120.00   86
 21  ω     42.00  71.00   0.50    1.15    --  113.25 -61.00-180.00   58
 22  ω    102.00 174.00   0.50    1.15    --  113.25  36.00 176.66  144
 23  ω     44.00  69.00   0.50    1.15    --  113.25 -61.00 -30.00   50
 24  ω    142.00 169.00   0.50    1.15    --  113.25  30.00 -90.00   54
 25  ω     81.00 106.00   0.50    1.15    --  113.25 -94.00 -90.00   50
 26  ω     59.00  85.00   0.50    1.15    --  113.25-125.00 150.00   52
 27  ω     47.00  72.00   0.50    1.15    --  113.25-125.00 -30.00   50
 28  ω     42.00  70.00   0.50    1.15    --  113.25 -61.00   0.00   56
 29  ω     99.00 138.00   0.50    1.15    --  113.25 125.00   0.00   78
 30  ω    149.00 175.00   0.50    1.15    --  113.25 125.00   0.00   52
 31  ω    144.00 169.00   0.50    1.15    --  113.25  61.00 -60.00   50
 32  ω     61.00 105.00   0.50    1.15    --  113.25 -94.00-120.00   88
 33  ω     77.00 103.00   0.50    1.15    --  113.25-125.00 120.00   52
 34  ω    108.00 134.00   0.50    1.15    --  113.25 125.00-120.00   52
 35  ω     46.00  74.00   0.50    1.15    --  113.25-125.00 120.00   56
 36  ω     77.00 106.00   0.50    1.15    --  113.25 -94.00 -60.00   58
 37  ω     42.00  67.00   0.50    1.15    --  113.25 -77.00  90.00   50
 38  ω    153.00 178.00   0.50    1.15    --  113.25 125.00-120.00   50
 39  ω    106.00 132.00   0.50    1.15    --  113.25  61.00 -30.00   52
 40  ω     49.00  75.00   0.50    1.15    --  113.25 -94.00  30.00   52
 41  ω     78.00 106.00   0.50    1.15    --  113.25 -94.00  30.00   56
 42  ω    114.00 145.00   0.50    1.15    --  113.25  77.00-180.00   62
 43  ω    151.00 178.00   0.50    1.15    --  113.25  77.00-180.00   54
 44  ω     42.00  79.00   0.50    1.15    --  113.25 -94.00 150.00   74
 45  ω     63.00 113.00   0.50    1.15    --  113.25 -77.00  60.00  100
 46  ω     43.00  74.00   0.50    1.15    --  113.25 -94.00 -60.00   62
 47  ω     58.00 103.00   0.50    1.15    --  113.25 -94.00  60.00   90
 48  ω     42.00 105.00   0.50    1.15    --  113.25 -94.00-150.00  126
 49  ω     58.00 110.00   0.50    1.15    --  113.25-125.00   0.00  104
 50  ω    122.00 162.00   0.50    1.15    --  113.25  77.00-120.00   80
 51  ω     43.00  69.00   0.50    1.15    --  113.25 -77.00  30.00   52
 52  ω    111.00 136.00   0.50    1.15    --  113.25 -77.00  30.00   50
 53  ω    120.00 146.00   0.50    1.15    --  113.25 125.00 120.00   52
 54  ω    104.00 132.00   0.50    1.15    --  113.25  30.00  90.00   56
 55  ω     77.00 105.00   0.50    1.15    --  113.25 -94.00 -30.00   56
 56  ω     42.00  70.00   0.50    1.15    --  113.25 -61.00-120.00   56
 57  ω     61.00 103.00   0.50    1.15    --  113.25 -77.00-150.00   84
 58  ω     48.00 104.00   0.50    1.15    --  113.25 -94.00   0.00  112
 59  ω     72.00 106.00   0.50    1.15    --  113.25 -94.00  90.00   68
 60  ω     45.00  74.00   0.50    1.15    --  113.25 -94.00 120.00   58
 61  ω     79.00 106.00   0.50    1.15    --  113.25 -94.00 120.00   54
 62  ω    111.00 136.00   0.50    1.15    --  113.25 -77.00 -30.00   50
 63  ω     45.00  70.00   0.50    1.15    --  113.25 -77.00 -30.00   50
 64  ω     47.00  73.00   0.50    1.15    --  113.25 -94.00 -30.00   52
 65  ω    111.00 171.00   0.50    1.15    --  113.25  15.00   0.00  120
 66  ω    134.00 160.00   0.50    1.15    --  113.25  15.00 -30.00   52
 67  ω     64.00  91.00   0.50    1.15    --  113.25-125.00 -60.00   54
 68  ω    111.00 145.00   0.50    1.15    --  113.25  77.00  90.00   68
 69  ω    152.00 177.00   0.50    1.15    --  113.25  77.00  90.00   50
 70  ω    125.00 151.00   0.50    1.15    --  113.25  45.00  30.00   52
 71  ω     45.00  98.00   0.50    1.15    --  113.25 -94.00-180.00  106
 72  ω    153.00 178.00   0.50    1.15    --  113.25  55.00-173.94   50
 73  ω    111.00 136.00   0.50    1.15    --  113.25 -77.00  90.00   50
 74  ω     79.00 105.00   0.50    1.15    --  113.25-125.00-180.00   52
 75  ω     83.00 109.00   0.50    1.15    --  113.25-125.00  90.00   52
 76  ω    129.00 162.00   0.50    1.15    --  113.25  77.00   0.00   66
 77  ω    118.00 144.00   0.50    1.15    --  113.25  77.00  60.00   52
 78  ω    109.00 139.00   0.50    1.15    --  113.25  61.00-120.00   60
 79  ω     43.00  73.00   0.50    1.15    --  113.25 -66.00 113.17   60
 80  ω     43.00  68.00   0.50    1.15    --  113.25 -86.00-168.33   50
 81  ω    111.00 136.00   0.50    1.15    --  113.25  61.00  30.00   50
 82  ω    128.00 171.00   0.50    1.15    --  113.25  15.00 120.00   86
 83  ω    126.00 170.00   0.50    1.15    --  113.25  15.00 150.00   88
 84  ω    108.00 135.00   0.50    1.15    --  113.25  45.00 -90.00   54
 85  ω     47.00  73.00   0.50    1.15    --  113.25 -77.00 -90.00   52
 86  ω    108.00 134.00   0.50    1.15    --  113.25 -77.00 150.00   52
 87  ω    109.00 134.00   0.50    1.15    --  113.25 -88.00 106.08   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0405134000
_diffrn_orient_matrix_UB_12      -0.0808845000
_diffrn_orient_matrix_UB_13      -0.0566717000
_diffrn_orient_matrix_UB_21      -0.0646628000
_diffrn_orient_matrix_UB_22      -0.0814986000
_diffrn_orient_matrix_UB_23      0.0418274000
_diffrn_orient_matrix_UB_31      -0.1219927000
_diffrn_orient_matrix_UB_32      0.0163407000
_diffrn_orient_matrix_UB_33      -0.0720827000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4533
_reflns_number_total             4901
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.95a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.95a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.00059(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4901
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0465P)²+0.9233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1110
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C23(H23A,H23B), C19(H19A,H19B), C18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C16(H16), C12(H12), C15(H15), C10(H10), C13(H13), C7(H7), C14(H14),
 C9(H9), C8(H8)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C24(H24A,H24B,H24C), C20(H20A,H20B,H20C), C17(H17A,H17B,
 H17C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.31959(5) 0.53412(4) 0.32646(4) 0.03942(15) Uani 1 1 d . . . . .
O1 O 0.24133(10) 0.40844(8) 0.21714(7) 0.0453(3) Uani 1 1 d . . . . .
O3 O 0.28187(10) 0.67920(8) 0.23021(7) 0.0458(3) Uani 1 1 d . . . . .
O2 O 0.07947(10) 0.52846(9) 0.28116(7) 0.0482(3) Uani 1 1 d . . . . .
O4 O 0.49592(11) 0.56743(12) 0.27439(9) 0.0660(4) Uani 1 1 d . . . . .
C1 C 0.35271(10) 0.43619(9) 0.48609(7) 0.0231(2) Uani 1 1 d . . . . .
C3 C 0.40021(10) 0.60818(8) 0.49775(7) 0.0230(2) Uani 1 1 d . . . . .
C11 C 0.37271(11) 0.71550(9) 0.48609(7) 0.0243(2) Uani 1 1 d . . . . .
C4 C 0.51462(10) 0.55288(8) 0.50394(7) 0.0219(2) Uani 1 1 d . . . . .
C5 C 0.27138(10) 0.34863(9) 0.46345(7) 0.0247(2) Uani 1 1 d . . . . .
C2 C 0.30554(11) 0.53435(9) 0.49020(8) 0.0246(2) Uani 1 1 d . . . . .
C6 C 0.29571(12) 0.27119(9) 0.40981(8) 0.0298(3) Uani 1 1 d . . . . .
H6 H 0.369959 0.273687 0.390626 0.036 Uiso 1 1 calc R U . . .
C16 C 0.45169(11) 0.78400(9) 0.45880(8) 0.0272(2) Uani 1 1 d . . . . .
H16 H 0.527323 0.760301 0.448376 0.033 Uiso 1 1 calc R U . . .
C12 C 0.26088(12) 0.75577(10) 0.49900(9) 0.0319(3) Uani 1 1 d . . . . .
H12 H 0.204809 0.712285 0.517569 0.038 Uiso 1 1 calc R U . . .
C15 C 0.42170(13) 0.88549(10) 0.44673(8) 0.0339(3) Uani 1 1 d . . . . .
H15 H 0.477858 0.929986 0.429361 0.041 Uiso 1 1 calc R U . . .
C10 C 0.16056(12) 0.34052(10) 0.49051(9) 0.0338(3) Uani 1 1 d . . . . .
H10 H 0.141011 0.390965 0.527348 0.041 Uiso 1 1 calc R U . . .
C13 C 0.23060(13) 0.85672(10) 0.48540(10) 0.0389(3) Uani 1 1 d . . . . .
H13 H 0.153958 0.880903 0.493793 0.047 Uiso 1 1 calc R U . . .
C7 C 0.21410(14) 0.19122(10) 0.38418(10) 0.0400(3) Uani 1 1 d . . . . .
H7 H 0.233058 0.140088 0.347716 0.048 Uiso 1 1 calc R U . . .
C14 C 0.31113(14) 0.92291(10) 0.45963(9) 0.0389(3) Uani 1 1 d . . . . .
H14 H 0.290939 0.992310 0.451025 0.047 Uiso 1 1 calc R U . . .
C9 C 0.07923(13) 0.26010(12) 0.46436(11) 0.0449(4) Uani 1 1 d . . . . .
H9 H 0.004795 0.256577 0.483254 0.054 Uiso 1 1 calc R U . . .
C8 C 0.10534(14) 0.18504(11) 0.41111(12) 0.0473(4) Uani 1 1 d . . . . .
H8 H 0.049467 0.130203 0.393366 0.057 Uiso 1 1 calc R U . . .
C22 C 0.39603(16) 0.72087(14) 0.22276(11) 0.0510(4) Uani 1 1 d . . . . .
H22A H 0.437766 0.756529 0.277476 0.061 Uiso 1 1 calc R U . . .
H22B H 0.379778 0.770121 0.174178 0.061 Uiso 1 1 calc R U . . .
C21 C 0.19818(17) 0.75554(14) 0.24180(12) 0.0556(4) Uani 1 1 d . . . . .
H21A H 0.118901 0.724869 0.244481 0.083 Uiso 1 1 calc R U . . .
H21B H 0.183271 0.802660 0.192537 0.083 Uiso 1 1 calc R U . . .
H21C H 0.234545 0.791831 0.296389 0.083 Uiso 1 1 calc R U . . .
C23 C 0.47731(18) 0.64013(16) 0.20607(12) 0.0619(5) Uani 1 1 d . . . . .
H23A H 0.438353 0.607722 0.149200 0.074 Uiso 1 1 calc R U . . .
H23B H 0.558728 0.668587 0.203389 0.074 Uiso 1 1 calc R U . . .
C24 C 0.60993(17) 0.51953(16) 0.29180(11) 0.0552(4) Uani 1 1 d . . . . .
H24A H 0.615508 0.470215 0.338684 0.083 Uiso 1 1 calc R U . . .
H24B H 0.676933 0.569275 0.310116 0.083 Uiso 1 1 calc R U . . .
H24C H 0.618441 0.485019 0.238970 0.083 Uiso 1 1 calc R U . . .
C19 C 0.04207(16) 0.43328(15) 0.24286(12) 0.0550(4) Uani 1 1 d . . . . .
H19A H -0.048884 0.433436 0.214938 0.066 Uiso 1 1 calc R U . . .
H19B H 0.059918 0.380429 0.288511 0.066 Uiso 1 1 calc R U . . .
C18 C 0.11153(16) 0.41171(15) 0.17625(12) 0.0560(4) Uani 1 1 d . . . . .
H18A H 0.083934 0.346352 0.147628 0.067 Uiso 1 1 calc R U . . .
H18B H 0.093913 0.464791 0.130793 0.067 Uiso 1 1 calc R U . . .
C20 C 0.00208(17) 0.56079(19) 0.33432(13) 0.0670(6) Uani 1 1 d . . . . .
H20A H 0.005755 0.511502 0.380970 0.101 Uiso 1 1 calc R U . . .
H20B H -0.084218 0.566912 0.298546 0.101 Uiso 1 1 calc R U . . .
H20C H 0.031176 0.626305 0.360210 0.101 Uiso 1 1 calc R U . . .
C17 C 0.3115(2) 0.37725(19) 0.15854(14) 0.0709(6) Uani 1 1 d . . . . .
H17A H 0.294730 0.422767 0.108116 0.106 Uiso 1 1 calc R U . . .
H17B H 0.287356 0.308541 0.138534 0.106 Uiso 1 1 calc R U . . .
H17C H 0.400724 0.378904 0.188522 0.106 Uiso 1 1 calc R U . . .
H2 H 0.2170(14) 0.5484(11) 0.4814(10) 0.028(4) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 O1 2.3984(12) . ?
Na1 O3 2.4247(12) . ?
Na1 O2 2.5719(12) . ?
Na1 O4 2.3546(13) . ?
Na1 C1 2.7810(12) . ?
Na1 C3 2.8036(12) . ?
Na1 C4 3.0766(12) . ?
Na1 C4 3.0581(12) 3_666 ?
Na1 C2 2.6385(13) . ?
O1 C18 1.417(2) . ?
O1 C17 1.420(2) . ?
O3 C22 1.415(2) . ?
O3 C21 1.419(2) . ?
O2 C19 1.417(2) . ?
O2 C20 1.417(2) . ?
O4 C23 1.424(2) . ?
O4 C24 1.377(2) . ?
C1 C4 1.4457(15) 3_666 ?
C1 C5 1.4580(15) . ?
C1 C2 1.4126(16) . ?
C3 C11 1.4592(16) . ?
C3 C4 1.4472(15) . ?
C3 C2 1.4187(16) . ?
C11 C16 1.4070(17) . ?
C11 C12 1.4138(16) . ?
C4 C4 1.440(2) 3_666 ?
C5 C6 1.4043(17) . ?
C5 C10 1.4076(17) . ?
C2 H2 0.973(15) . ?
C6 H6 0.9500 . ?
C6 C7 1.3857(18) . ?
C16 H16 0.9500 . ?
C16 C15 1.3896(18) . ?
C12 H12 0.9500 . ?
C12 C13 1.3853(19) . ?
C15 H15 0.9500 . ?
C15 C14 1.387(2) . ?
C10 H10 0.9500 . ?
C10 C9 1.3896(19) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(2) . ?
C14 H14 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.384(2) . ?
C8 H8 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.469(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C18 1.488(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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
O1 Na1 O3 97.39(4) . . ?
O1 Na1 O2 67.99(4) . . ?
O1 Na1 C1 105.53(4) . . ?
O1 Na1 C3 155.04(4) . . ?
O1 Na1 C4 113.10(4) . 3_666 ?
O1 Na1 C4 138.71(4) . . ?
O1 Na1 C2 127.39(4) . . ?
O3 Na1 O2 81.48(4) . . ?
O3 Na1 C1 154.62(4) . . ?
O3 Na1 C3 106.78(4) . . ?
O3 Na1 C4 118.34(4) . . ?
O3 Na1 C4 144.89(4) . 3_666 ?
O3 Na1 C2 124.91(4) . . ?
O2 Na1 C1 96.96(4) . . ?
O2 Na1 C3 108.99(4) . . ?
O2 Na1 C4 133.39(4) . . ?
O2 Na1 C4 125.11(4) . 3_666 ?
O2 Na1 C2 87.22(4) . . ?
O4 Na1 O1 93.15(5) . . ?
O4 Na1 O3 69.70(4) . . ?
O4 Na1 O2 143.33(5) . . ?
O4 Na1 C1 118.81(4) . . ?
O4 Na1 C3 100.89(5) . . ?
O4 Na1 C4 90.85(4) . 3_666 ?
O4 Na1 C4 81.65(4) . . ?
O4 Na1 C2 127.73(5) . . ?
C1 Na1 C3 49.56(3) . . ?
C1 Na1 C4 46.60(3) . . ?
C1 Na1 C4 28.16(3) . 3_666 ?
C3 Na1 C4 46.84(3) . 3_666 ?
C3 Na1 C4 28.00(3) . . ?
C4 Na1 C4 27.14(4) 3_666 . ?
C2 Na1 C1 30.07(3) . . ?
C2 Na1 C3 30.03(3) . . ?
C2 Na1 C4 46.64(3) . 3_666 ?
C2 Na1 C4 46.35(3) . . ?
C18 O1 Na1 116.21(10) . . ?
C18 O1 C17 112.02(14) . . ?
C17 O1 Na1 121.22(12) . . ?
C22 O3 Na1 110.62(9) . . ?
C22 O3 C21 111.18(13) . . ?
C21 O3 Na1 119.86(10) . . ?
C19 O2 Na1 108.16(9) . . ?
C19 O2 C20 111.70(15) . . ?
C20 O2 Na1 124.70(11) . . ?
C23 O4 Na1 115.13(10) . . ?
C24 O4 Na1 130.25(11) . . ?
C24 O4 C23 114.10(13) . . ?
C4 C1 Na1 86.63(7) 3_666 . ?
C4 C1 C5 130.81(10) 3_666 . ?
C5 C1 Na1 102.89(7) . . ?
C2 C1 Na1 69.37(7) . . ?
C2 C1 C4 106.32(10) . 3_666 ?
C2 C1 C5 122.33(10) . . ?
C11 C3 Na1 102.53(7) . . ?
C4 C3 Na1 86.54(6) . . ?
C4 C3 C11 130.92(10) . . ?
C2 C3 Na1 68.53(6) . . ?
C2 C3 C11 122.60(10) . . ?
C2 C3 C4 105.75(10) . . ?
C16 C11 C3 122.97(11) . . ?
C16 C11 C12 116.10(11) . . ?
C12 C11 C3 120.90(11) . . ?
Na1 C4 Na1 152.86(4) 3_666 . ?
C1 C4 Na1 65.21(6) 3_666 3_666 ?
C1 C4 Na1 124.09(7) 3_666 . ?
C1 C4 C3 143.70(10) 3_666 . ?
C3 C4 Na1 124.51(7) . 3_666 ?
C3 C4 Na1 65.45(6) . . ?
C4 C4 Na1 75.71(8) 3_666 . ?
C4 C4 Na1 77.15(8) 3_666 3_666 ?
C4 C4 C1 107.89(12) 3_666 3_666 ?
C4 C4 C3 108.40(12) 3_666 . ?
C6 C5 C1 121.92(11) . . ?
C6 C5 C10 116.69(11) . . ?
C10 C5 C1 121.29(11) . . ?
Na1 C2 H2 100.1(9) . . ?
C1 C2 Na1 80.55(7) . . ?
C1 C2 C3 111.53(10) . . ?
C1 C2 H2 122.8(9) . . ?
C3 C2 Na1 81.44(7) . . ?
C3 C2 H2 125.2(9) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.64(12) . . ?
C7 C6 H6 119.2 . . ?
C11 C16 H16 119.2 . . ?
C15 C16 C11 121.58(12) . . ?
C15 C16 H16 119.2 . . ?
C11 C12 H12 119.0 . . ?
C13 C12 C11 122.00(13) . . ?
C13 C12 H12 119.0 . . ?
C16 C15 H15 119.5 . . ?
C14 C15 C16 121.09(13) . . ?
C14 C15 H15 119.5 . . ?
C5 C10 H10 119.4 . . ?
C9 C10 C5 121.23(13) . . ?
C9 C10 H10 119.4 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.67(13) . . ?
C14 C13 H13 119.7 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.71(14) . . ?
C8 C7 H7 119.6 . . ?
C15 C14 C13 118.55(12) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C10 C9 H9 119.6 . . ?
C8 C9 C10 120.82(14) . . ?
C8 C9 H9 119.6 . . ?
C7 C8 C9 118.90(13) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
O3 C22 H22A 109.8 . . ?
O3 C22 H22B 109.8 . . ?
O3 C22 C23 109.52(15) . . ?
H22A C22 H22B 108.2 . . ?
C23 C22 H22A 109.8 . . ?
C23 C22 H22B 109.8 . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C23 C22 109.40(14) . . ?
O4 C23 H23A 109.8 . . ?
O4 C23 H23B 109.8 . . ?
C22 C23 H23A 109.8 . . ?
C22 C23 H23B 109.8 . . ?
H23A C23 H23B 108.2 . . ?
O4 C24 H24A 109.5 . . ?
O4 C24 H24B 109.5 . . ?
O4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2 C19 H19A 109.9 . . ?
O2 C19 H19B 109.9 . . ?
O2 C19 C18 109.12(14) . . ?
H19A C19 H19B 108.3 . . ?
C18 C19 H19A 109.9 . . ?
C18 C19 H19B 109.9 . . ?
O1 C18 C19 109.53(14) . . ?
O1 C18 H18A 109.8 . . ?
O1 C18 H18B 109.8 . . ?
C19 C18 H18A 109.8 . . ?
C19 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
O2 C20 H20A 109.5 . . ?
O2 C20 H20B 109.5 . . ?
O2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
Na1 O1 C18 C19 -41.13(18) . . . . ?
Na1 O3 C22 C23 47.32(15) . . . . ?
Na1 O2 C19 C18 -49.01(15) . . . . ?
Na1 O4 C23 C22 38.1(2) . . . . ?
Na1 C1 C5 C6 66.89(12) . . . . ?
Na1 C1 C5 C10 -109.52(11) . . . . ?
Na1 C1 C2 C3 -76.83(9) . . . . ?
Na1 C3 C11 C16 -81.46(11) . . . . ?
Na1 C3 C11 C12 96.26(11) . . . . ?
Na1 C3 C4 Na1 -150.83(6) . . . 3_666 ?
Na1 C3 C4 C1 114.78(16) . . . 3_666 ?
Na1 C3 C4 C4 -64.03(11) . . . 3_666 ?
Na1 C3 C2 C1 76.25(9) . . . . ?
O3 C22 C23 O4 -57.0(2) . . . . ?
O2 C19 C18 O1 61.35(19) . . . . ?
C1 C5 C6 C7 -176.01(12) . . . . ?
C1 C5 C10 C9 175.95(12) . . . . ?
C3 C11 C16 C15 178.79(11) . . . . ?
C3 C11 C12 C13 -177.72(12) . . . . ?
C11 C3 C4 Na1 105.56(12) . . . 3_666 ?
C11 C3 C4 Na1 -103.61(12) . . . . ?
C11 C3 C4 C1 11.2(2) . . . 3_666 ?
C11 C3 C4 C4 -167.63(12) . . . 3_666 ?
C11 C3 C2 Na1 91.44(10) . . . . ?
C11 C3 C2 C1 167.69(10) . . . . ?
C11 C16 C15 C14 -1.22(19) . . . . ?
C11 C12 C13 C14 -1.1(2) . . . . ?
C4 C1 C5 C6 -29.90(18) 3_666 . . . ?
C4 C1 C5 C10 153.69(12) 3_666 . . . ?
C4 C1 C2 Na1 79.89(8) 3_666 . . . ?
C4 C1 C2 C3 3.06(13) 3_666 . . . ?
C4 C3 C11 C16 14.91(19) . . . . ?
C4 C3 C11 C12 -167.37(12) . . . . ?
C4 C3 C2 Na1 -79.73(8) . . . . ?
C4 C3 C2 C1 -3.49(13) . . . . ?
C5 C1 C2 Na1 -92.52(10) . . . . ?
C5 C1 C2 C3 -169.35(10) . . . . ?
C5 C6 C7 C8 -0.2(2) . . . . ?
C5 C10 C9 C8 0.4(2) . . . . ?
C2 C1 C5 C6 140.46(12) . . . . ?
C2 C1 C5 C10 -35.95(17) . . . . ?
C2 C3 C11 C16 -153.83(11) . . . . ?
C2 C3 C11 C12 23.89(17) . . . . ?
C2 C3 C4 Na1 -84.28(10) . . . 3_666 ?
C2 C3 C4 Na1 66.55(7) . . . . ?
C2 C3 C4 C1 -178.67(15) . . . 3_666 ?
C2 C3 C4 C4 2.52(14) . . . 3_666 ?
C6 C5 C10 C9 -0.64(19) . . . . ?
C6 C7 C8 C9 -0.1(2) . . . . ?
C16 C11 C12 C13 0.15(18) . . . . ?
C16 C15 C14 C13 0.3(2) . . . . ?
C12 C11 C16 C15 0.97(17) . . . . ?
C12 C13 C14 C15 0.8(2) . . . . ?
C10 C5 C6 C7 0.55(18) . . . . ?
C10 C9 C8 C7 0.0(2) . . . . ?
C21 O3 C22 C23 -176.93(14) . . . . ?
C24 O4 C23 C22 -149.27(17) . . . . ?
C20 O2 C19 C18 170.16(15) . . . . ?
C17 O1 C18 C19 173.55(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.475
_oxdiff_exptl_absorpt_empirical_full_min 0.649
####################################################################### 
# 
# 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_pla23069_refinalized
_database_code_depnum_ccdc_archive 'CCDC 2357828'
_audit_update_record             
;
2024-06-18 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
_audit_creation_date             2024-06-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H76 Ce K O4, 0.699(C4 H8 O), 0.15(C6 H14)'
_chemical_formula_sum            'C83.70 H83.70 Ce K O4.70'
_chemical_formula_weight         1344.02
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ce K O4 C80 H76'
_chemical_oxdiff_usercomment     NJK-07-030
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'
Ce Ce -1.8482 9.6596 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.28560(10)
_cell_length_b                   13.0071(2)
_cell_length_c                   25.7130(3)
_cell_angle_alpha                80.8140(10)
_cell_angle_beta                 88.2120(10)
_cell_angle_gamma                78.1130(10)
_cell_volume                     3323.09(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    43010
_cell_measurement_temperature    99.98(12)
_cell_measurement_theta_max      79.5060
_cell_measurement_theta_min      3.5140
_shelx_estimated_absorpt_T_max   0.901
_shelx_estimated_absorpt_T_min   0.181
_exptl_absorpt_coefficient_mu    6.266
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.463
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light orange'
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1401
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 1 0 0.1505
-2 -1 0 0.2493
0 -2 -1 0.0183
0 2 1 0.0124
2 -1 1 0.1395
0 0 -1 0.0105
0 0 1 0.0067
0 1 -1 0.0118

_exptl_crystal_size_max          0.414
_exptl_crystal_size_mid          0.031
_exptl_crystal_size_min          0.017
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.9929 0.9945 0.0284 -0.0678 -0.1486 0.2570
-1.9929 -0.9945 -0.0284 0.0678 0.1486 -0.2570
0.0035 -1.9979 -1.0212 0.0897 0.2067 0.0911
-0.0035 1.9979 1.0212 -0.0897 -0.2067 -0.0911
1.9936 -1.0089 1.0035 0.1296 0.0035 0.3363
0.0014 0.0027 -0.9982 -0.0538 0.0273 0.0059
-0.0014 -0.0027 0.9982 0.0538 -0.0273 -0.0059
0.0003 1.0031 -0.9866 -0.1256 -0.0623 -0.0367

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            82410
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.298
_diffrn_reflns_theta_min         3.482
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#------------------
  1  ω    -70.00 -11.00   0.50    1.86    ------------------  -47.69 122.00  13.00  118
  2  ω   -118.00 -65.00   0.50    1.86    ------------------  -47.69-150.00 129.00  106
  3  ω    -79.00 -52.00   0.50    1.86    ------------------  -47.69 150.00 175.00   54
  4  ω     45.00  84.00   0.50    1.86    ------------------   47.69-122.00 -68.00   78
  5  ω     75.00 111.00   0.50    1.86    ------------------   47.69-150.00 129.00   72
  6  ω   -100.00 -75.00   0.50    7.42    ------------------  -91.75-122.00 -68.00   50
  7  ω    -78.00 -53.00   0.50    7.42    ------------------  -91.75 122.00  13.00   50
  8  ω    -89.00 -64.00   0.50    7.42    ------------------  -91.75 150.00 175.00   50
  9  ω   -103.00 -78.00   0.50    7.42    ------------------  -91.75-150.00 129.00   50
 10  ω     88.00 113.00   0.50    7.42    ------------------  113.25-150.00 129.00   50
 11  ω     98.00 124.00   0.50    7.42    ------------------  113.25 150.00 175.00   52
 12  ω    137.00 162.00   0.50    7.42    ------------------  113.25 122.00  13.00   50
 13  ω     60.00  86.00   0.50    7.42    ------------------  113.25-122.00 -68.00   52
 14  ω     -5.00  21.00   0.50    1.86    ------------------   14.00  71.00-147.99   52
 15  ω     -6.00  21.00   0.50    1.86    ------------------   14.00  71.00 162.07   54
 16  ω      6.00  31.00   0.50    1.86    ------------------   22.00  61.00  20.10   50
 17  ω     11.00  38.00   0.50    1.86    ------------------   26.00  57.00 -76.77   54
 18  ω    -46.00 -20.00   0.50    1.86    ------------------  -34.00 -53.00 -47.44   52
 19  ω     23.00  50.00   0.50    1.86    ------------------   34.00  51.00 154.97   54
 20  ω    -50.00 -25.00   0.50    1.86    ------------------  -38.00 -51.00 -67.51   50
 21  ω    -57.00 -31.00   0.50    1.86    ------------------  -42.00 -49.00  80.81   52
 22  ω    -40.00  26.00   0.50    1.86    ------------------  -47.69  37.00 120.00  132
 23  ω    -16.00  27.00   0.50    1.86    ------------------  -47.69  19.00 -90.00   86
 24  ω      2.00  28.00   0.50    1.86    ------------------  -47.69  19.00   0.00   52
 25  ω    -27.00  -1.00   0.50    1.86    ------------------   47.69 -19.00 -30.00   52
 26  ω   -163.00-103.00   0.50    7.42    ------------------  -91.75 -47.00  -2.08  120
 27  ω    -53.00 -28.00   0.50    7.42    ------------------  -91.75  45.00 150.00   50
 28  ω     45.00  72.00   0.50    7.42    ------------------  113.25 -88.00-166.73   54
 29  ω     79.00 106.00   0.50    7.42    ------------------  113.25 -94.00-180.00   54
 30  ω     44.00  70.00   0.50    7.42    ------------------  113.25 -61.00-120.00   52
 31  ω     46.00  72.00   0.50    7.42    ------------------  113.25 -94.00-180.00   52
 32  ω    131.00 157.00   0.50    7.42    ------------------  113.25  30.00  90.00   52
 33  ω     73.00 106.00   0.50    7.42    ------------------  113.25 -94.00 120.00   66
 34  ω    102.00 127.00   0.50    7.42    ------------------  113.25  30.00 120.00   50
 35  ω    140.00 165.00   0.50    7.42    ------------------  113.25 125.00  90.00   50
 36  ω    118.00 178.00   0.50    7.42    ------------------  113.25  77.00-150.00  120
 37  ω    145.00 171.00   0.50    7.42    ------------------  113.25  45.00 -30.00   52
 38  ω    113.00 140.00   0.50    7.42    ------------------  113.25  61.00 -90.00   54
 39  ω    153.00 178.00   0.50    7.42    ------------------  113.25  61.00 -90.00   50
 40  ω     49.00  97.00   0.50    7.42    ------------------  113.25 -94.00 150.00   96
 41  ω     44.00  69.00   0.50    7.42    ------------------  113.25 -61.00  30.00   50
 42  ω    123.00 149.00   0.50    7.42    ------------------  113.25  45.00 -60.00   52
 43  ω    106.00 137.00   0.50    7.42    ------------------  113.25 -88.00-166.73   62
 44  ω    101.00 132.00   0.50    7.42    ------------------  113.25 125.00  90.00   62
 45  ω     57.00  83.00   0.50    7.42    ------------------  113.25-125.00  60.00   52
 46  ω     66.00  92.00   0.50    7.42    ------------------  113.25-125.00 -90.00   52
 47  ω     43.00  78.00   0.50    7.42    ------------------  113.25 -77.00 150.00   70
 48  ω    123.00 167.00   0.50    7.42    ------------------  113.25 125.00 150.00   88
 49  ω     47.00  72.00   0.50    7.42    -  113.25 -94.00 120.00   50
 50  ω     44.00 110.00   0.50    7.42    -  113.25-125.00-180.00  132
 51  ω     51.00  76.00   0.50    7.42    -  113.25 -75.00 -73.90   50
 52  ω    107.00 133.00   0.50    7.42    -  113.25 -83.00 105.79   52
 53  ω    103.00 129.00   0.50    7.42    -  113.25 -77.00 150.00   52
 54  ω    137.00 175.00   0.50    7.42    -  113.25  77.00   0.00   76
 55  ω    107.00 137.00   0.50    7.42    -  113.25  45.00-150.00   60
 56  ω    111.00 137.00   0.50    7.42    -  113.25  30.00  30.00   52
 57  ω    107.00 134.00   0.50    7.42    -  113.25  61.00 150.00   54
 58  ω     46.00 105.00   0.50    7.42    -  113.25 -94.00 -30.00  118
 59  ω     47.00 106.00   0.50    7.42    -  113.25 -94.00-120.00  118
 60  ω     44.00  70.00   0.50    7.42    -  113.25 -77.00 -30.00   52
 61  ω    101.00 138.00   0.50    7.42    -  113.25  45.00 -30.00   74
 62  ω     94.00 120.00   0.50    7.42    -  113.25 -84.00-101.15   52
 63  ω     55.00  87.00   0.50    7.42    -  113.25 -77.00  60.00   64
 64  ω     91.00 122.00   0.50    7.42    -  113.25 -77.00  60.00   62
 65  ω    139.00 177.00   0.50    7.42    -  113.25 125.00-150.00   76
 66  ω    125.00 178.00   0.50    7.42    -  113.25  77.00  60.00  106
 67  ω    106.00 142.00   0.50    7.42    -  113.25  61.00-180.00   72
 68  ω     50.00  76.00   0.50    7.42    -  113.25 -77.00 -60.00   52
 69  ω    102.00 127.00   0.50    7.42    -  113.25 -77.00 -60.00   50
 70  ω     45.00  70.00   0.50    7.42    -  113.25 -82.00  17.35   50
 71  ω     81.00 122.00   0.50    7.42    -  113.25 -82.00  17.35   82
 72  ω     68.00  93.00   0.50    7.42    -  113.25   5.00  84.48   50
 73  ω     76.00 106.00   0.50    7.42    -  113.25 -94.00-150.00   60
 74  ω    123.00 176.00   0.50    7.42    -  113.25  77.00  30.00  106
 75  ω    109.00 137.00   0.50    7.42    -  113.25  61.00-150.00   56
 76  ω     99.00 125.00   0.50    7.42    -  113.25 125.00-150.00   52
 77  ω     45.00  71.00   0.50    7.42    -  113.25 -61.00 -30.00   52
 78  ω    121.00 146.00   0.50    7.42    -  113.25  77.00 -90.00   50
 79  ω     57.00 106.00   0.50    7.42    -  113.25 -94.00   0.00   98
 80  ω     46.00  72.00   0.50    7.42    -  113.25-125.00 150.00   52
 81  ω     44.00 110.00   0.50    7.42    -  113.25-125.00-150.00  132
 82  ω    103.00 128.00   0.50    7.42    -  113.25 -88.00 -48.00   50
 83  ω    107.00 176.00   0.50    7.42    -  113.25  61.00 -30.00  138
 84  ω     71.00 106.00   0.50    7.42    -  113.25 -94.00 -90.00   70
 85  ω     98.00 123.00   0.50    7.42    -  113.25   5.00  84.48   50
 86  ω    139.00 165.00   0.50    7.42    -  113.25 125.00  30.00   52
 87  ω     95.00 143.00   0.50    7.42    -  113.25 125.00 120.00   96
 88  ω     42.00  67.00   0.50    7.42    -  113.25 -61.00  60.00   50
 89  ω     94.00 135.00   0.50    7.42    -  113.25 -75.00 -73.90   82
 90  ω     47.00  73.00   0.50    7.42    -  113.25 -76.00 167.05   52
 91  ω    109.00 135.00   0.50    7.42    -  113.25 -76.00 167.05   52
 92  ω    135.00 174.00   0.50    7.42    -  113.25 125.00-120.00   78
 93  ω     65.00 116.00   0.50    7.42    -  113.25 -88.00  42.50  102
 94  ω     75.00 111.00   0.50    7.42    -  113.25-125.00-120.00   72
 95  ω     66.00  93.00   0.50    7.42    -  113.25-125.00 -30.00   54
 96  ω    104.00 136.00   0.50    7.42    -  113.25  30.00  60.00   64
 97  ω    115.00 142.00   0.50    7.42    -  113.25  77.00  90.00   54
 98  ω    143.00 178.00   0.50    7.42    -  113.25  77.00 120.00   70
 99  ω    109.00 149.00   0.50    7.42    -  113.25  61.00-120.00   80
100  ω    109.00 168.00   0.50    7.42    -  113.25  61.00 -60.00  118
101  ω    123.00 149.00   0.50    7.42    -  113.25  61.00  90.00   52
102  ω     70.00 106.00   0.50    7.42    -  113.25 -94.00 -60.00   72
103  ω    105.00 154.00   0.50    7.42    -  113.25  15.00-120.00   98
104  ω    139.00 171.00   0.50    7.42    -  113.25  15.00 -60.00   64
105  ω    102.00 140.00   0.50    7.42    -  113.25  15.00  60.00   76
106  ω    103.00 136.00   0.50    7.42    -  113.25  45.00  60.00   66
107  ω     87.00 113.00   0.50    7.42    -  113.25 -77.00-120.00   52
108  ω     43.00  70.00   0.50    7.42    -  113.25 -61.00-180.00   54
109  ω     52.00  77.00   0.50    7.42    -  113.25 -77.00  90.00   50
110  ω    106.00 132.00   0.50    7.42    -  113.25 -82.00-165.19   52
111  ω     84.00 110.00   0.50    7.42    -  113.25 -82.00 135.44   52
112  ω    144.00 175.00   0.50    7.42    -  113.25  30.00 120.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0013455000
_diffrn_orient_matrix_UB_12      -0.0723616000
_diffrn_orient_matrix_UB_13      0.0536970000
_diffrn_orient_matrix_UB_21      -0.0295561000
_diffrn_orient_matrix_UB_22      -0.0893623000
_diffrn_orient_matrix_UB_23      -0.0276823000
_diffrn_orient_matrix_UB_31      0.1501740000
_diffrn_orient_matrix_UB_32      -0.0423828000
_diffrn_orient_matrix_UB_33      -0.0058219000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13541
_reflns_number_total             14324
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.505
_refine_diff_density_min         -1.850
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.00036(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     879
_refine_ls_number_reflns         14324
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0475P)²+6.6961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1102
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O4-C83 \\sim O4-C78 \\sim O4-C79
 with sigma of 0.02
 C81-C78 \\sim C79-C80 \\sim C82-C83
 with sigma of 0.02
 C81-C82 \\sim C80-C82
 with sigma of 0.02
 C77-C76 \\sim C74-C73 \\sim C75-C73
 with sigma of 0.02
 C74-C76 \\sim C75-C76
 with sigma of 0.02
 C74-C73 \\sim C75-C73 \\sim C77-C76
 with sigma of 0.02
 C90-C89 \\sim C89-C88
 with sigma of 0.02
 O5-C84 \\sim O5-C87
 with sigma of 0.02
 C85-C84 \\sim C87-C86
 with sigma of 0.02
3. Rigid bond restraints
 C89, C88, C90
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C84 \\sim C90: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C90 \\sim C89: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
5. Others
 Sof(H76C)=Sof(H76D)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H73C)=Sof(H73D)=1-FVAR(1)
 Sof(H76A)=Sof(H76B)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H73A)=Sof(H73B)=FVAR(1)
 Sof(H82C)=Sof(H82D)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(C80)=Sof(H80A)=Sof(H80B)=
 1-FVAR(2)
 Sof(H82A)=Sof(H82B)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(C78)=Sof(H78A)=Sof(H78B)=
 FVAR(2)
 Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(C90)=Sof(H90A)=
 Sof(H90B)=Sof(H90C)=1-FVAR(3)
 Sof(O5)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(C86)=
 Sof(H86A)=Sof(H86B)=Sof(C87)=Sof(H87A)=Sof(H87B)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C67(H67A,H67B), C83(H83A,H83B), C82(H82C,H82D), C82(H82A,H82B), C68(H68A,
 H68B), C65(H65A,H65B), C70(H70A,H70B), C69(H69A,H69B), C84(H84A,H84B),
 C66(H66A,H66B), C72(H72A,H72B), C76(H76A,H76B), C76(H76C,H76D), C71(H71A,H71B),
  C85(H85A,H85B), C86(H86A,H86B), C87(H87A,H87B), C74(H74A,H74B), C75(H75A,
 H75B), C79(H79A,H79B), C80(H80A,H80B), C81(H81A,H81B), C78(H78A,H78B),
 C73(H73A,H73B), C73(H73C,H73D), C77(H77A,H77B), C88(H88A,H88B), C89(H89A,H89B)
6.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C18(H18), C10(H10), C5(H5), C54(H54), C52(H52), C24(H24), C42(H42),
 C22(H22), C2(H2), C19(H19), C48(H48), C21(H21), C30(H30), C64(H64), C28(H28),
 C20(H20), C46(H46), C27(H27), C49(H49), C40(H40), C55(H55), C31(H31), C58(H58),
  C63(H63), C51(H51), C34(H34), C36(H36), C32(H32), C33(H33), C43(H43),
 C25(H25), C50(H50), C44(H44), C45(H45), C60(H60), C39(H39), C38(H38), C57(H57),
  C37(H37), C62(H62), C26(H26), C61(H61), C56(H56)
6.c Idealised Me refined as rotating group:
 C90(H90A,H90B,H90C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.67930(2) 0.66913(2) 0.24255(2) 0.02182(6) Uani 1 1 d . . . . .
K1 K 0.66473(7) 0.27216(6) 0.22311(3) 0.03380(16) Uani 1 1 d . . . . .
O1 O 0.9117(3) 0.1698(2) 0.25544(12) 0.0434(6) Uani 1 1 d . . . . .
O4 O 0.7663(3) 0.2363(3) 0.12935(12) 0.0563(9) Uani 1 1 d D . . . .
O2 O 0.6210(3) 0.1417(3) 0.31008(13) 0.0531(8) Uani 1 1 d . . . . .
O3 O 0.4258(3) 0.2515(3) 0.18668(16) 0.0575(9) Uani 1 1 d . . . . .
C17 C 0.3905(3) 0.8632(2) 0.18037(13) 0.0243(6) Uani 1 1 d . . . . .
C13 C 0.9217(3) 0.5018(2) 0.26425(13) 0.0250(6) Uani 1 1 d . . . . .
H13 H 1.004363 0.514064 0.274599 0.030 Uiso 1 1 calc R U . . .
C29 C 0.9233(3) 0.7922(3) 0.31105(13) 0.0249(6) Uani 1 1 d . . . . .
C9 C 0.6328(3) 0.5204(2) 0.18051(13) 0.0248(6) Uani 1 1 d . . . . .
C4 C 0.8216(3) 0.8160(2) 0.26977(13) 0.0239(6) Uani 1 1 d . . . . .
C14 C 0.8855(3) 0.5069(2) 0.21149(13) 0.0247(6) Uani 1 1 d . . . . .
C53 C 0.8403(3) 0.4496(3) 0.35716(13) 0.0262(6) Uani 1 1 d . . . . .
C41 C 0.6157(3) 0.5593(3) 0.12392(13) 0.0252(6) Uani 1 1 d . . . . .
C18 C 0.2553(3) 0.9028(3) 0.18837(14) 0.0301(7) Uani 1 1 d . . . . .
H18 H 0.227212 0.926662 0.220728 0.036 Uiso 1 1 calc R U . . .
C23 C 0.5683(3) 0.7850(3) 0.36620(13) 0.0261(6) Uani 1 1 d . . . . .
C10 C 0.5247(3) 0.5157(3) 0.21635(13) 0.0260(6) Uani 1 1 d . . . . .
H10 H 0.434179 0.530906 0.205803 0.031 Uiso 1 1 calc R U . . .
C1 C 0.4874(3) 0.8570(2) 0.22248(13) 0.0241(6) Uani 1 1 d . . . . .
C5 C 0.8505(3) 0.8233(2) 0.21583(13) 0.0234(6) Uani 1 1 d . . . . .
H5 H 0.938117 0.807261 0.202311 0.028 Uiso 1 1 calc R U . . .
C59 C 0.9730(3) 0.5156(3) 0.16567(14) 0.0283(7) Uani 1 1 d . . . . .
C12 C 0.8218(3) 0.4763(2) 0.30040(13) 0.0255(6) Uani 1 1 d . . . . .
C54 C 0.9287(3) 0.4922(3) 0.38377(14) 0.0294(7) Uani 1 1 d . . . . .
H54 H 0.975952 0.541314 0.364422 0.035 Uiso 1 1 calc R U . . .
C52 C 0.3660(3) 0.4295(3) 0.31082(15) 0.0323(7) Uani 1 1 d . . . . .
H52 H 0.350337 0.404682 0.279232 0.039 Uiso 1 1 calc R U . . .
C24 C 0.6671(3) 0.7092(3) 0.39449(14) 0.0280(7) Uani 1 1 d . . . . .
H24 H 0.745405 0.680481 0.376834 0.034 Uiso 1 1 calc R U . . .
C47 C 0.4761(3) 0.4765(2) 0.31434(13) 0.0252(6) Uani 1 1 d . . . . .
C42 C 0.5085(3) 0.5404(3) 0.09672(15) 0.0322(7) Uani 1 1 d . . . . .
H42 H 0.450715 0.498429 0.114854 0.039 Uiso 1 1 calc R U . . .
C6 C 0.7358(3) 0.8569(2) 0.18353(13) 0.0238(6) Uani 1 1 d . . . . .
C35 C 0.7414(3) 0.8835(3) 0.12629(13) 0.0262(6) Uani 1 1 d . . . . .
C22 C 0.4275(3) 0.8268(3) 0.13265(13) 0.0264(6) Uani 1 1 d . . . . .
H22 H 0.518357 0.798263 0.126488 0.032 Uiso 1 1 calc R U . . .
C2 C 0.4598(3) 0.8284(3) 0.27632(13) 0.0260(6) Uani 1 1 d . . . . .
H2 H 0.375462 0.817581 0.289440 0.031 Uiso 1 1 calc R U . . .
C8 C 0.6767(3) 0.8464(2) 0.27348(13) 0.0233(6) Uani 1 1 d . . . . .
C11 C 0.5673(3) 0.4860(2) 0.26909(13) 0.0252(6) Uani 1 1 d . . . . .
C19 C 0.1620(3) 0.9077(3) 0.15000(15) 0.0334(7) Uani 1 1 d . . . . .
H19 H 0.070891 0.935250 0.156266 0.040 Uiso 1 1 calc R U . . .
C48 C 0.4946(3) 0.5139(3) 0.36103(14) 0.0293(7) Uani 1 1 d . . . . .
H48 H 0.566964 0.547699 0.363902 0.035 Uiso 1 1 calc R U . . .
C7 C 0.6241(3) 0.8707(3) 0.21986(13) 0.0248(6) Uani 1 1 d . . . . .
C21 C 0.3335(3) 0.8317(3) 0.09399(14) 0.0319(7) Uani 1 1 d . . . . .
H21 H 0.360724 0.806911 0.061772 0.038 Uiso 1 1 calc R U . . .
C30 C 1.0517(3) 0.7360(3) 0.30239(14) 0.0285(7) Uani 1 1 d . . . . .
H30 H 1.071716 0.711403 0.269637 0.034 Uiso 1 1 calc R U . . .
C64 C 1.0705(3) 0.5775(3) 0.16194(16) 0.0333(8) Uani 1 1 d . . . . .
H64 H 1.082292 0.613598 0.190251 0.040 Uiso 1 1 calc R U . . .
C28 C 0.4549(3) 0.8272(3) 0.39404(14) 0.0306(7) Uani 1 1 d . . . . .
H28 H 0.385914 0.879209 0.375799 0.037 Uiso 1 1 calc R U . . .
C15 C 0.7514(3) 0.4872(2) 0.21296(13) 0.0244(6) Uani 1 1 d . . . . .
C20 C 0.1997(4) 0.8729(3) 0.10244(15) 0.0343(8) Uani 1 1 d . . . . .
H20 H 0.135390 0.877016 0.076065 0.041 Uiso 1 1 calc R U . . .
C3 C 0.5730(3) 0.8177(2) 0.30869(13) 0.0245(6) Uani 1 1 d . . . . .
C46 C 0.6981(3) 0.6216(3) 0.09548(14) 0.0285(7) Uani 1 1 d . . . . .
H46 H 0.770210 0.637096 0.112873 0.034 Uiso 1 1 calc R U . . .
C27 C 0.4421(4) 0.7940(3) 0.44781(15) 0.0352(8) Uani 1 1 d . . . . .
H27 H 0.365153 0.823931 0.465908 0.042 Uiso 1 1 calc R U . . .
C49 C 0.4081(4) 0.5021(3) 0.40356(14) 0.0347(8) Uani 1 1 d . . . . .
H49 H 0.422695 0.526969 0.435246 0.042 Uiso 1 1 calc R U . . .
C40 C 0.8516(3) 0.8377(3) 0.09767(14) 0.0310(7) Uani 1 1 d . . . . .
H40 H 0.921460 0.786893 0.116069 0.037 Uiso 1 1 calc R U . . .
C55 C 0.9485(4) 0.4643(3) 0.43749(15) 0.0359(8) Uani 1 1 d . . . . .
H55 H 1.009603 0.493793 0.454488 0.043 Uiso 1 1 calc R U . . .
C31 C 1.1501(4) 0.7156(3) 0.34032(15) 0.0362(8) Uani 1 1 d . . . . .
H31 H 1.236209 0.677234 0.333401 0.043 Uiso 1 1 calc R U . . .
C58 C 0.7729(3) 0.3776(3) 0.38767(15) 0.0338(8) Uani 1 1 d . . . . .
H58 H 0.712835 0.346793 0.370908 0.041 Uiso 1 1 calc R U . . .
C63 C 1.1509(4) 0.5870(3) 0.11723(18) 0.0411(9) Uani 1 1 d . . . . .
H63 H 1.216154 0.629587 0.115350 0.049 Uiso 1 1 calc R U . . .
C51 C 0.2798(4) 0.4189(3) 0.35307(16) 0.0373(8) Uani 1 1 d . . . . .
H51 H 0.205677 0.387112 0.350070 0.045 Uiso 1 1 calc R U . . .
C34 C 0.8983(4) 0.8282(3) 0.35959(14) 0.0322(7) Uani 1 1 d . . . . .
H34 H 0.812858 0.867811 0.366519 0.039 Uiso 1 1 calc R U . . .
O5 O 0.7994(4) 0.9943(4) 0.49293(18) 0.0449(13) Uani 0.699(9) 1 d D . P A 3
C36 C 0.6422(3) 0.9586(3) 0.09715(15) 0.0326(7) Uani 1 1 d . . . . .
H36 H 0.566843 0.992042 0.114976 0.039 Uiso 1 1 calc R U . . .
C32 C 1.1234(4) 0.7510(4) 0.38837(16) 0.0420(9) Uani 1 1 d . . . . .
H32 H 1.190835 0.736974 0.414470 0.050 Uiso 1 1 calc R U . . .
C33 C 0.9975(4) 0.8068(4) 0.39791(15) 0.0420(9) Uani 1 1 d . . . . .
H33 H 0.978394 0.830764 0.430864 0.050 Uiso 1 1 calc R U . . .
C43 C 0.4857(4) 0.5816(4) 0.04421(16) 0.0395(8) Uani 1 1 d . . . . .
H43 H 0.411297 0.569262 0.026960 0.047 Uiso 1 1 calc R U . . .
C25 C 0.6535(4) 0.6747(3) 0.44813(14) 0.0336(7) Uani 1 1 d . . . . .
H25 H 0.721355 0.621644 0.466399 0.040 Uiso 1 1 calc R U . . .
C16 C 0.7120(3) 0.4664(3) 0.26783(13) 0.0250(6) Uani 1 1 d . . . . .
C50 C 0.3009(4) 0.4541(3) 0.39955(15) 0.0387(9) Uani 1 1 d . . . . .
H50 H 0.242318 0.445518 0.428505 0.046 Uiso 1 1 calc R U . . .
C44 C 0.5700(4) 0.6409(4) 0.01629(16) 0.0421(9) Uani 1 1 d . . . . .
H44 H 0.555313 0.667280 -0.020132 0.051 Uiso 1 1 calc R U . . .
C45 C 0.6761(4) 0.6611(3) 0.04214(15) 0.0365(8) Uani 1 1 d . . . . .
H45 H 0.734122 0.702123 0.023431 0.044 Uiso 1 1 calc R U . . .
C60 C 0.9610(3) 0.4617(3) 0.12364(15) 0.0343(8) Uani 1 1 d . . . . .
H60 H 0.897447 0.417575 0.125548 0.041 Uiso 1 1 calc R U . . .
C39 C 0.8610(4) 0.8646(4) 0.04368(16) 0.0397(9) Uani 1 1 d . . . . .
H39 H 0.936526 0.832310 0.025573 0.048 Uiso 1 1 calc R U . . .
C38 C 0.7605(4) 0.9386(4) 0.01580(15) 0.0421(9) Uani 1 1 d . . . . .
H38 H 0.766605 0.956912 -0.021342 0.051 Uiso 1 1 calc R U . . .
C57 C 0.7919(4) 0.3504(3) 0.44157(16) 0.0422(9) Uani 1 1 d . . . . .
H57 H 0.744451 0.301883 0.461254 0.051 Uiso 1 1 calc R U . . .
C37 C 0.6512(4) 0.9856(3) 0.04266(15) 0.0398(9) Uani 1 1 d . . . . .
H37 H 0.582003 1.036476 0.023870 0.048 Uiso 1 1 calc R U . . .
C62 C 1.1356(4) 0.5347(4) 0.07583(18) 0.0466(10) Uani 1 1 d . . . . .
H62 H 1.189560 0.541879 0.045330 0.056 Uiso 1 1 calc R U . . .
C67 C 1.0552(4) 0.0396(4) 0.31245(19) 0.0472(10) Uani 1 1 d . . . . .
H67A H 1.117341 -0.029694 0.312903 0.057 Uiso 1 1 calc R U . . .
H67B H 1.016070 0.043147 0.347948 0.057 Uiso 1 1 calc R U . . .
C26 C 0.5409(4) 0.7174(3) 0.47512(15) 0.0372(8) Uani 1 1 d . . . . .
H26 H 0.531887 0.694354 0.511774 0.045 Uiso 1 1 calc R U . . .
C61 C 1.0411(4) 0.4717(4) 0.07895(17) 0.0426(9) Uani 1 1 d . . . . .
H61 H 1.030759 0.435253 0.050621 0.051 Uiso 1 1 calc R U . . .
C56 C 0.8796(4) 0.3934(4) 0.46696(16) 0.0423(9) Uani 1 1 d . . . . .
H56 H 0.892645 0.374797 0.503957 0.051 Uiso 1 1 calc R U . . .
C83 C 0.8722(4) 0.1451(3) 0.12931(16) 0.0406(9) Uani 1 1 d D . . . .
H83A H 0.839729 0.079061 0.142183 0.049 Uiso 1 1 calc R U . . .
H83B H 0.945293 0.149043 0.152623 0.049 Uiso 1 1 calc R U . . .
C82 C 0.9207(5) 0.1454(4) 0.07352(18) 0.0550(12) Uani 1 1 d D . . . .
H82C H 0.934674 0.072696 0.064475 0.066 Uiso 0.35(3) 1 calc R U P B 2
H82D H 1.006127 0.169527 0.069368 0.066 Uiso 0.35(3) 1 calc R U P B 2
H82A H 0.906741 0.081704 0.059627 0.066 Uiso 0.65(3) 1 calc R U P B 1
H82B H 1.015921 0.148849 0.070654 0.066 Uiso 0.65(3) 1 calc R U P B 1
C68 C 0.9490(4) 0.0557(3) 0.27137(16) 0.0384(8) Uani 1 1 d . . . . .
H68A H 0.983599 0.020155 0.240990 0.046 Uiso 1 1 calc R U . . .
H68B H 0.871750 0.026505 0.286233 0.046 Uiso 1 1 calc R U . . .
C65 C 1.0081(5) 0.2202(4) 0.2745(2) 0.0526(11) Uani 1 1 d . . . . .
H65A H 0.970161 0.259672 0.303162 0.063 Uiso 1 1 calc R U . . .
H65B H 1.037499 0.270545 0.245749 0.063 Uiso 1 1 calc R U . . .
C70 C 0.5694(5) 0.1638(4) 0.3965(2) 0.0521(11) Uani 1 1 d . . . . .
H70A H 0.546007 0.242287 0.393236 0.063 Uiso 1 1 calc R U . . .
H70B H 0.591163 0.132927 0.433688 0.063 Uiso 1 1 calc R U . . .
C69 C 0.6821(5) 0.1286(4) 0.3604(2) 0.0545(11) Uani 1 1 d . . . . .
H69A H 0.749587 0.173211 0.359389 0.065 Uiso 1 1 calc R U . . .
H69B H 0.725164 0.053307 0.371996 0.065 Uiso 1 1 calc R U . . .
C84 C 0.7257(8) 0.9119(6) 0.4941(3) 0.0361(15) Uani 0.699(9) 1 d D U P A 3
H84A H 0.711576 0.899415 0.457861 0.043 Uiso 0.699(9) 1 calc R U P A 3
H84B H 0.637988 0.931772 0.510742 0.043 Uiso 0.699(9) 1 calc R U P A 3
C66 C 1.1240(5) 0.1308(4) 0.2948(3) 0.0625(13) Uani 1 1 d . . . . .
H66A H 1.189212 0.114970 0.266604 0.075 Uiso 1 1 calc R U . . .
H66B H 1.169540 0.148483 0.324593 0.075 Uiso 1 1 calc R U . . .
C72 C 0.4931(5) 0.1142(4) 0.3187(2) 0.0531(11) Uani 1 1 d . . . . .
H72A H 0.496124 0.041474 0.311051 0.064 Uiso 1 1 calc R U . . .
H72B H 0.425761 0.164614 0.295460 0.064 Uiso 1 1 calc R U . . .
C76 C 0.3553(5) 0.1569(4) 0.1262(2) 0.0574(12) Uani 1 1 d D . . . .
H76A H 0.400316 0.174077 0.092332 0.069 Uiso 0.44(7) 1 calc R U P C 1
H76B H 0.323948 0.089823 0.126483 0.069 Uiso 0.44(7) 1 calc R U P C 1
H76C H 0.384632 0.196718 0.093428 0.069 Uiso 0.56(7) 1 calc R U P C 2
H76D H 0.340732 0.087100 0.119841 0.069 Uiso 0.56(7) 1 calc R U P C 2
C71 C 0.4586(6) 0.1199(4) 0.3763(2) 0.0632(14) Uani 1 1 d . . . . .
H71A H 0.371413 0.167750 0.379599 0.076 Uiso 1 1 calc R U . . .
H71B H 0.455798 0.048514 0.395983 0.076 Uiso 1 1 calc R U . . .
C85 C 0.8083(6) 0.8119(5) 0.5262(2) 0.0410(15) Uani 0.699(9) 1 d D . P A 3
H85A H 0.752045 0.775807 0.551883 0.049 Uiso 0.699(9) 1 calc R U P A 3
H85B H 0.852329 0.761428 0.502947 0.049 Uiso 0.699(9) 1 calc R U P A 3
C86 C 0.9100(8) 0.8533(6) 0.5542(3) 0.056(2) Uani 0.699(9) 1 d D . P A 3
H86A H 0.999950 0.832824 0.539382 0.068 Uiso 0.699(9) 1 calc R U P A 3
H86B H 0.912220 0.825896 0.592421 0.068 Uiso 0.699(9) 1 calc R U P A 3
C87 C 0.8606(7) 0.9741(5) 0.5437(3) 0.0455(16) Uani 0.699(9) 1 d D . P A 3
H87A H 0.795654 0.997575 0.570835 0.055 Uiso 0.699(9) 1 calc R U P A 3
H87B H 0.935518 1.011292 0.543555 0.055 Uiso 0.699(9) 1 calc R U P A 3
C74 C 0.242(2) 0.245(2) 0.1342(15) 0.079(9) Uani 0.44(7) 1 d D . P C 1
H74A H 0.163225 0.217186 0.147844 0.095 Uiso 0.44(7) 1 calc R U P C 1
H74B H 0.218446 0.294570 0.100887 0.095 Uiso 0.44(7) 1 calc R U P C 1
C75 C 0.2370(11) 0.220(2) 0.1506(15) 0.076(7) Uani 0.56(7) 1 d D . P C 2
H75A H 0.196242 0.173668 0.177879 0.091 Uiso 0.56(7) 1 calc R U P C 2
H75B H 0.169245 0.256222 0.123616 0.091 Uiso 0.56(7) 1 calc R U P C 2
C79 C 0.743(3) 0.2905(17) 0.0749(5) 0.052(6) Uani 0.35(3) 1 d D . P B 2
H79A H 0.774955 0.358343 0.070340 0.062 Uiso 0.35(3) 1 calc R U P B 2
H79B H 0.646987 0.307022 0.066993 0.062 Uiso 0.35(3) 1 calc R U P B 2
C80 C 0.816(2) 0.2202(17) 0.0376(8) 0.046(5) Uani 0.35(3) 1 d D . P B 2
H80A H 0.857583 0.261734 0.008386 0.055 Uiso 0.35(3) 1 calc R U P B 2
H80B H 0.756856 0.181214 0.022884 0.055 Uiso 0.35(3) 1 calc R U P B 2
C81 C 0.8342(13) 0.2455(10) 0.0454(6) 0.055(3) Uani 0.65(3) 1 d D . P B 1
H81A H 0.877712 0.307018 0.044176 0.066 Uiso 0.65(3) 1 calc R U P B 1
H81B H 0.814836 0.237484 0.008951 0.066 Uiso 0.65(3) 1 calc R U P B 1
C78 C 0.7097(12) 0.2597(14) 0.0776(4) 0.051(3) Uani 0.65(3) 1 d D . P B 1
H78A H 0.657112 0.333243 0.070057 0.061 Uiso 0.65(3) 1 calc R U P B 1
H78B H 0.653657 0.208920 0.072033 0.061 Uiso 0.65(3) 1 calc R U P B 1
C73 C 0.2958(5) 0.3010(4) 0.1751(3) 0.0774(19) Uani 1 1 d D . . . .
H73A H 0.290947 0.376988 0.160733 0.093 Uiso 0.44(7) 1 calc R U P C 1
H73B H 0.241343 0.296766 0.207522 0.093 Uiso 0.44(7) 1 calc R U P C 1
H73C H 0.291592 0.367588 0.149869 0.093 Uiso 0.56(7) 1 calc R U P C 2
H73D H 0.246991 0.318052 0.207466 0.093 Uiso 0.56(7) 1 calc R U P C 2
C77 C 0.4490(6) 0.1473(5) 0.1726(3) 0.0761(18) Uani 1 1 d D . . . .
H77A H 0.428536 0.094861 0.202395 0.091 Uiso 1 1 calc R U . . .
H77B H 0.542655 0.124923 0.161984 0.091 Uiso 1 1 calc R U . . .
C88 C 0.926(3) 1.010(3) 0.4884(13) 0.129(11) Uani 0.301(9) 1 d D U P A 4
H88A H 0.925392 0.998444 0.451347 0.154 Uiso 0.301(9) 1 calc R U P A 4
H88B H 0.874656 1.082259 0.491662 0.154 Uiso 0.301(9) 1 calc R U P A 4
C89 C 0.874(4) 0.915(4) 0.5299(18) 0.146(14) Uani 0.301(9) 1 d D U P A 4
H89A H 0.855581 0.934569 0.565559 0.175 Uiso 0.301(9) 1 calc R U P A 4
H89B H 0.935738 0.845669 0.532149 0.175 Uiso 0.301(9) 1 calc R U P A 4
C90 C 0.736(5) 0.921(5) 0.497(2) 0.163(17) Uani 0.301(9) 1 d D U P A 4
H90A H 0.675047 0.988949 0.498068 0.245 Uiso 0.301(9) 1 calc R U P A 4
H90B H 0.693117 0.862478 0.512375 0.245 Uiso 0.301(9) 1 calc R U P A 4
H90C H 0.758267 0.913915 0.459840 0.245 Uiso 0.301(9) 1 calc R U P A 4


_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
Ce1 C9 2.816(3) . ?
Ce1 C4 2.815(3) . ?
Ce1 C14 2.859(3) . ?
Ce1 C1 2.795(3) . ?
Ce1 C12 2.843(3) . ?
Ce1 C6 2.820(3) . ?
Ce1 C8 2.551(3) . ?
Ce1 C11 2.834(3) . ?
Ce1 C7 2.541(3) . ?
Ce1 C15 2.559(3) . ?
Ce1 C3 2.808(3) . ?
Ce1 C16 2.567(3) . ?
K1 O1 2.703(3) . ?
K1 O4 2.669(3) . ?
K1 O2 2.669(3) . ?
K1 O3 2.736(3) . ?
K1 C9 3.192(3) . ?
K1 C10 3.178(3) . ?
K1 C11 3.156(3) . ?
K1 C15 3.076(3) . ?
K1 C16 3.068(3) . ?
O1 C68 1.449(4) . ?
O1 C65 1.433(5) . ?
O4 C83 1.436(5) . ?
O4 C79 1.466(13) . ?
O4 C78 1.432(9) . ?
O2 C69 1.426(6) . ?
O2 C72 1.434(6) . ?
O3 C73 1.378(6) . ?
O3 C77 1.430(6) . ?
C17 C18 1.401(4) . ?
C17 C1 1.476(5) . ?
C17 C22 1.399(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.406(5) . ?
C13 C12 1.419(4) . ?
C29 C4 1.465(4) . ?
C29 C30 1.401(5) . ?
C29 C34 1.401(5) . ?
C9 C41 1.465(5) . ?
C9 C10 1.426(4) . ?
C9 C15 1.450(5) . ?
C4 C5 1.402(4) . ?
C4 C8 1.466(4) . ?
C14 C59 1.465(4) . ?
C14 C15 1.452(4) . ?
C53 C12 1.454(5) . ?
C53 C54 1.404(5) . ?
C53 C58 1.403(5) . ?
C41 C42 1.408(5) . ?
C41 C46 1.401(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(5) . ?
C23 C24 1.392(5) . ?
C23 C28 1.408(5) . ?
C23 C3 1.474(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.407(5) . ?
C1 C2 1.411(4) . ?
C1 C7 1.452(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.416(4) . ?
C59 C64 1.402(5) . ?
C59 C60 1.401(5) . ?
C12 C16 1.465(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.381(5) . ?
C52 H52 0.9500 . ?
C52 C47 1.406(5) . ?
C52 C51 1.388(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(5) . ?
C47 C11 1.477(4) . ?
C47 C48 1.397(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.379(6) . ?
C6 C35 1.459(4) . ?
C6 C7 1.458(4) . ?
C35 C40 1.411(5) . ?
C35 C36 1.400(5) . ?
C22 H22 0.9500 . ?
C22 C21 1.393(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.423(5) . ?
C8 C7 1.460(4) . ?
C8 C3 1.446(4) . ?
C11 C16 1.458(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.397(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.394(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(5) . ?
C64 H64 0.9500 . ?
C64 C63 1.399(5) . ?
C28 H28 0.9500 . ?
C28 C27 1.392(5) . ?
C15 C16 1.454(4) . ?
C20 H20 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.394(5) . ?
C27 H27 0.9500 . ?
C27 C26 1.386(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.389(6) . ?
C40 H40 0.9500 . ?
C40 C39 1.382(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.393(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.386(6) . ?
C58 H58 0.9500 . ?
C58 C57 1.384(6) . ?
C63 H63 0.9500 . ?
C63 C62 1.381(7) . ?
C51 H51 0.9500 . ?
C51 C50 1.385(6) . ?
C34 H34 0.9500 . ?
C34 C33 1.395(5) . ?
O5 C84 1.431(8) . ?
O5 C87 1.431(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.394(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(6) . ?
C33 H33 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.387(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.393(5) . ?
C50 H50 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.386(6) . ?
C45 H45 0.9500 . ?
C60 H60 0.9500 . ?
C60 C61 1.397(5) . ?
C39 H39 0.9500 . ?
C39 C38 1.387(6) . ?
C38 H38 0.9500 . ?
C38 C37 1.385(6) . ?
C57 H57 0.9500 . ?
C57 C56 1.383(6) . ?
C37 H37 0.9500 . ?
C62 H62 0.9500 . ?
C62 C61 1.388(6) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.503(6) . ?
C67 C66 1.507(7) . ?
C26 H26 0.9500 . ?
C61 H61 0.9500 . ?
C56 H56 0.9500 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C82 1.504(6) . ?
C82 H82C 0.9900 . ?
C82 H82D 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C80 1.515(14) . ?
C82 C81 1.508(10) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.523(7) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C69 1.505(6) . ?
C70 C71 1.514(7) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.530(9) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C71 1.523(7) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 H76C 0.9900 . ?
C76 H76D 0.9900 . ?
C76 C74 1.490(15) . ?
C76 C75 1.499(13) . ?
C76 C77 1.529(7) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.519(10) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.531(9) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C73 1.543(15) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C73 1.541(12) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.508(14) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C78 1.497(12) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 H73C 0.9900 . ?
C73 H73D 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C88 C88 1.61(7) 2_776 ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.66(4) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.66(4) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 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
C9 Ce1 C14 56.92(9) . . ?
C9 Ce1 C12 79.01(10) . . ?
C9 Ce1 C6 113.87(9) . . ?
C9 Ce1 C11 49.25(9) . . ?
C4 Ce1 C9 153.10(9) . . ?
C4 Ce1 C14 102.60(9) . . ?
C4 Ce1 C12 100.89(9) . . ?
C4 Ce1 C6 49.34(9) . . ?
C4 Ce1 C11 151.09(9) . . ?
C1 Ce1 C9 110.61(9) . . ?
C1 Ce1 C4 79.56(9) . . ?
C1 Ce1 C14 153.13(9) . . ?
C1 Ce1 C12 157.91(9) . . ?
C1 Ce1 C6 57.84(9) . . ?
C1 Ce1 C11 112.83(9) . . ?
C1 Ce1 C3 49.61(9) . . ?
C12 Ce1 C14 48.74(9) . . ?
C6 Ce1 C14 102.97(9) . . ?
C6 Ce1 C12 137.91(9) . . ?
C6 Ce1 C11 159.35(10) . . ?
C8 Ce1 C9 160.60(10) . . ?
C8 Ce1 C4 31.21(9) . . ?
C8 Ce1 C14 133.78(9) . . ?
C8 Ce1 C1 51.91(10) . . ?
C8 Ce1 C12 120.36(10) . . ?
C8 Ce1 C6 51.91(10) . . ?
C8 Ce1 C11 139.95(9) . . ?
C8 Ce1 C15 164.12(10) . . ?
C8 Ce1 C3 30.83(9) . . ?
C8 Ce1 C16 146.88(10) . . ?
C11 Ce1 C14 78.27(9) . . ?
C11 Ce1 C12 57.59(9) . . ?
C7 Ce1 C9 127.46(10) . . ?
C7 Ce1 C4 51.92(10) . . ?
C7 Ce1 C14 133.93(9) . . ?
C7 Ce1 C1 31.11(9) . . ?
C7 Ce1 C12 152.18(10) . . ?
C7 Ce1 C6 31.02(9) . . ?
C7 Ce1 C8 33.32(10) . . ?
C7 Ce1 C11 143.90(9) . . ?
C7 Ce1 C15 149.53(10) . . ?
C7 Ce1 C3 51.91(10) . . ?
C7 Ce1 C16 174.61(10) . . ?
C15 Ce1 C9 30.84(10) . . ?
C15 Ce1 C4 132.91(9) . . ?
C15 Ce1 C14 30.45(9) . . ?
C15 Ce1 C1 141.38(10) . . ?
C15 Ce1 C12 51.41(10) . . ?
C15 Ce1 C6 122.50(9) . . ?
C15 Ce1 C11 51.26(9) . . ?
C15 Ce1 C3 158.02(10) . . ?
C15 Ce1 C16 32.97(10) . . ?
C3 Ce1 C9 147.52(9) . . ?
C3 Ce1 C4 57.72(9) . . ?
C3 Ce1 C14 152.39(10) . . ?
C3 Ce1 C12 111.83(10) . . ?
C3 Ce1 C6 79.36(9) . . ?
C3 Ce1 C11 109.28(9) . . ?
C16 Ce1 C9 51.77(10) . . ?
C16 Ce1 C4 131.74(10) . . ?
C16 Ce1 C14 51.07(9) . . ?
C16 Ce1 C1 143.64(9) . . ?
C16 Ce1 C12 30.88(10) . . ?
C16 Ce1 C6 153.69(9) . . ?
C16 Ce1 C11 30.81(9) . . ?
C16 Ce1 C3 125.16(10) . . ?
O1 K1 O3 145.66(9) . . ?
O1 K1 C9 115.41(9) . . ?
O1 K1 C10 130.38(9) . . ?
O1 K1 C11 113.13(9) . . ?
O1 K1 C15 90.20(9) . . ?
O1 K1 C16 88.55(9) . . ?
O4 K1 O1 81.80(9) . . ?
O4 K1 O2 132.35(11) . . ?
O4 K1 O3 87.48(11) . . ?
O4 K1 C9 87.68(10) . . ?
O4 K1 C10 109.61(10) . . ?
O4 K1 C11 131.16(10) . . ?
O4 K1 C15 92.52(11) . . ?
O4 K1 C16 119.27(11) . . ?
O2 K1 O1 76.56(10) . . ?
O2 K1 O3 87.25(12) . . ?
O2 K1 C9 139.97(10) . . ?
O2 K1 C10 116.82(10) . . ?
O2 K1 C11 96.45(10) . . ?
O2 K1 C15 128.99(10) . . ?
O2 K1 C16 102.20(10) . . ?
O3 K1 C9 96.52(10) . . ?
O3 K1 C10 83.95(9) . . ?
O3 K1 C11 98.47(9) . . ?
O3 K1 C15 122.94(10) . . ?
O3 K1 C16 124.77(9) . . ?
C10 K1 C9 25.87(8) . . ?
C11 K1 C9 43.54(8) . . ?
C11 K1 C10 25.67(9) . . ?
C15 K1 C9 26.67(8) . . ?
C15 K1 C10 42.83(8) . . ?
C15 K1 C11 44.19(8) . . ?
C16 K1 C9 44.26(9) . . ?
C16 K1 C10 43.02(9) . . ?
C16 K1 C11 27.04(8) . . ?
C16 K1 C15 27.38(8) . . ?
C68 O1 K1 123.6(2) . . ?
C65 O1 K1 124.1(2) . . ?
C65 O1 C68 109.7(3) . . ?
C83 O4 K1 116.5(2) . . ?
C83 O4 C79 108.3(9) . . ?
C79 O4 K1 135.2(9) . . ?
C78 O4 K1 132.1(6) . . ?
C78 O4 C83 106.3(7) . . ?
C69 O2 K1 127.4(3) . . ?
C69 O2 C72 107.3(4) . . ?
C72 O2 K1 119.8(3) . . ?
C73 O3 K1 145.8(3) . . ?
C73 O3 C77 108.9(4) . . ?
C77 O3 K1 105.3(3) . . ?
C18 C17 C1 119.9(3) . . ?
C22 C17 C18 117.7(3) . . ?
C22 C17 C1 122.4(3) . . ?
Ce1 C13 H13 124.2 . . ?
C14 C13 Ce1 72.26(17) . . ?
C14 C13 H13 123.6 . . ?
C14 C13 C12 112.8(3) . . ?
C12 C13 Ce1 71.51(17) . . ?
C12 C13 H13 123.6 . . ?
C30 C29 C4 120.9(3) . . ?
C34 C29 C4 121.7(3) . . ?
C34 C29 C30 117.3(3) . . ?
Ce1 C9 K1 123.64(12) . . ?
C41 C9 Ce1 115.8(2) . . ?
C41 C9 K1 119.7(2) . . ?
C10 C9 Ce1 81.43(18) . . ?
C10 C9 K1 76.51(18) . . ?
C10 C9 C41 123.6(3) . . ?
C10 C9 C15 105.2(3) . . ?
C15 C9 Ce1 64.72(17) . . ?
C15 C9 K1 72.21(17) . . ?
C15 C9 C41 131.1(3) . . ?
C29 C4 Ce1 124.9(2) . . ?
C29 C4 C8 130.1(3) . . ?
C5 C4 Ce1 80.09(18) . . ?
C5 C4 C29 123.7(3) . . ?
C5 C4 C8 105.9(3) . . ?
C8 C4 Ce1 64.40(17) . . ?
C13 C14 Ce1 79.81(18) . . ?
C13 C14 C59 126.1(3) . . ?
C13 C14 C15 105.9(3) . . ?
C59 C14 Ce1 127.5(2) . . ?
C15 C14 Ce1 63.25(16) . . ?
C15 C14 C59 127.5(3) . . ?
C54 C53 C12 121.7(3) . . ?
C58 C53 C12 121.4(3) . . ?
C58 C53 C54 116.9(3) . . ?
C42 C41 C9 120.1(3) . . ?
C46 C41 C9 122.5(3) . . ?
C46 C41 C42 117.3(3) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(3) . . ?
C19 C18 H18 119.4 . . ?
C24 C23 C28 117.5(3) . . ?
C24 C23 C3 123.4(3) . . ?
C28 C23 C3 118.9(3) . . ?
Ce1 C10 K1 119.31(11) . . ?
Ce1 C10 H10 126.8 . . ?
K1 C10 H10 113.9 . . ?
C9 C10 Ce1 70.13(17) . . ?
C9 C10 K1 77.62(18) . . ?
C9 C10 H10 123.8 . . ?
C11 C10 Ce1 70.96(18) . . ?
C11 C10 K1 76.32(18) . . ?
C11 C10 C9 112.4(3) . . ?
C11 C10 H10 123.8 . . ?
C17 C1 Ce1 116.5(2) . . ?
C2 C1 Ce1 81.76(18) . . ?
C2 C1 C17 122.7(3) . . ?
C2 C1 C7 106.2(3) . . ?
C7 C1 Ce1 64.74(16) . . ?
C7 C1 C17 131.0(3) . . ?
Ce1 C5 H5 124.7 . . ?
C4 C5 Ce1 71.70(17) . . ?
C4 C5 H5 123.4 . . ?
C4 C5 C6 113.2(3) . . ?
C6 C5 Ce1 71.78(17) . . ?
C6 C5 H5 123.4 . . ?
C64 C59 C14 122.0(3) . . ?
C60 C59 C14 120.3(3) . . ?
C60 C59 C64 117.7(3) . . ?
C13 C12 Ce1 80.25(18) . . ?
C13 C12 C53 124.5(3) . . ?
C13 C12 C16 105.3(3) . . ?
C53 C12 Ce1 127.6(2) . . ?
C53 C12 C16 129.5(3) . . ?
C16 C12 Ce1 64.09(17) . . ?
C53 C54 H54 119.3 . . ?
C55 C54 C53 121.4(3) . . ?
C55 C54 H54 119.3 . . ?
C47 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C51 C52 C47 120.6(4) . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.4(3) . . ?
C25 C24 H24 119.3 . . ?
C52 C47 C11 119.7(3) . . ?
C48 C47 C52 118.1(3) . . ?
C48 C47 C11 122.2(3) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 C41 121.2(3) . . ?
C43 C42 H42 119.4 . . ?
C5 C6 Ce1 79.72(18) . . ?
C5 C6 C35 123.2(3) . . ?
C5 C6 C7 105.4(3) . . ?
C35 C6 Ce1 127.3(2) . . ?
C7 C6 Ce1 63.87(16) . . ?
C7 C6 C35 131.0(3) . . ?
C40 C35 C6 121.0(3) . . ?
C36 C35 C6 122.4(3) . . ?
C36 C35 C40 116.5(3) . . ?
C17 C22 H22 119.4 . . ?
C21 C22 C17 121.2(3) . . ?
C21 C22 H22 119.4 . . ?
Ce1 C2 H2 127.4 . . ?
C1 C2 Ce1 69.93(17) . . ?
C1 C2 H2 124.0 . . ?
C1 C2 C3 112.1(3) . . ?
C3 C2 Ce1 70.42(17) . . ?
C3 C2 H2 124.0 . . ?
C4 C8 Ce1 84.38(18) . . ?
C7 C8 Ce1 72.95(18) . . ?
C7 C8 C4 107.4(3) . . ?
C3 C8 Ce1 84.46(18) . . ?
C3 C8 C4 137.5(3) . . ?
C3 C8 C7 108.2(3) . . ?
Ce1 C11 K1 124.32(11) . . ?
C10 C11 Ce1 81.04(18) . . ?
C10 C11 K1 78.01(18) . . ?
C10 C11 C47 123.8(3) . . ?
C10 C11 C16 106.3(3) . . ?
C47 C11 Ce1 120.7(2) . . ?
C47 C11 K1 113.8(2) . . ?
C16 C11 Ce1 64.43(17) . . ?
C16 C11 K1 73.09(18) . . ?
C16 C11 C47 129.9(3) . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
C47 C48 H48 119.5 . . ?
C47 C48 C49 120.9(3) . . ?
C49 C48 H48 119.5 . . ?
C1 C7 Ce1 84.15(18) . . ?
C1 C7 C6 137.8(3) . . ?
C1 C7 C8 107.6(3) . . ?
C6 C7 Ce1 85.11(18) . . ?
C6 C7 C8 108.2(3) . . ?
C8 C7 Ce1 73.73(17) . . ?
C22 C21 H21 119.9 . . ?
C22 C21 C20 120.2(3) . . ?
C20 C21 H21 119.9 . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.7(3) . . ?
C31 C30 H30 119.2 . . ?
C59 C64 H64 119.5 . . ?
C63 C64 C59 121.1(4) . . ?
C63 C64 H64 119.5 . . ?
C23 C28 H28 119.4 . . ?
C27 C28 C23 121.1(3) . . ?
C27 C28 H28 119.4 . . ?
Ce1 C15 K1 140.06(12) . . ?
C9 C15 Ce1 84.45(18) . . ?
C9 C15 K1 81.11(18) . . ?
C9 C15 C14 137.5(3) . . ?
C9 C15 C16 108.7(3) . . ?
C14 C15 Ce1 86.31(19) . . ?
C14 C15 K1 128.1(2) . . ?
C14 C15 C16 108.2(3) . . ?
C16 C15 Ce1 73.84(18) . . ?
C16 C15 K1 75.98(17) . . ?
C19 C20 C21 119.0(3) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C23 C3 Ce1 120.6(2) . . ?
C2 C3 Ce1 81.07(18) . . ?
C2 C3 C23 121.5(3) . . ?
C2 C3 C8 105.8(3) . . ?
C8 C3 Ce1 64.70(17) . . ?
C8 C3 C23 132.7(3) . . ?
C41 C46 H46 119.4 . . ?
C45 C46 C41 121.2(3) . . ?
C45 C46 H46 119.4 . . ?
C28 C27 H27 119.8 . . ?
C26 C27 C28 120.4(3) . . ?
C26 C27 H27 119.8 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.0(4) . . ?
C50 C49 H49 120.0 . . ?
C35 C40 H40 119.0 . . ?
C39 C40 C35 122.0(3) . . ?
C39 C40 H40 119.0 . . ?
C54 C55 H55 119.7 . . ?
C54 C55 C56 120.6(4) . . ?
C56 C55 H55 119.7 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.3(4) . . ?
C32 C31 H31 119.9 . . ?
C53 C58 H58 119.2 . . ?
C57 C58 C53 121.7(4) . . ?
C57 C58 H58 119.2 . . ?
C64 C63 H63 119.9 . . ?
C62 C63 C64 120.2(4) . . ?
C62 C63 H63 119.9 . . ?
C52 C51 H51 119.6 . . ?
C50 C51 C52 120.7(3) . . ?
C50 C51 H51 119.6 . . ?
C29 C34 H34 119.6 . . ?
C33 C34 C29 120.8(4) . . ?
C33 C34 H34 119.6 . . ?
C84 O5 C87 104.5(5) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 C35 121.7(4) . . ?
C37 C36 H36 119.2 . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.3(3) . . ?
C33 C32 H32 120.4 . . ?
C34 C33 H33 119.7 . . ?
C32 C33 C34 120.6(4) . . ?
C32 C33 H33 119.7 . . ?
C42 C43 H43 119.6 . . ?
C42 C43 C44 120.8(4) . . ?
C44 C43 H43 119.6 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(3) . . ?
C26 C25 H25 119.8 . . ?
Ce1 C16 K1 140.08(13) . . ?
C12 C16 Ce1 85.03(18) . . ?
C12 C16 K1 129.4(2) . . ?
C11 C16 Ce1 84.75(19) . . ?
C11 C16 K1 79.87(18) . . ?
C11 C16 C12 138.7(3) . . ?
C15 C16 Ce1 73.20(17) . . ?
C15 C16 K1 76.64(18) . . ?
C15 C16 C12 107.7(3) . . ?
C15 C16 C11 107.3(3) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 C49 119.5(3) . . ?
C51 C50 H50 120.2 . . ?
C43 C44 H44 120.4 . . ?
C45 C44 C43 119.2(4) . . ?
C45 C44 H44 120.4 . . ?
C46 C45 H45 119.9 . . ?
C44 C45 C46 120.2(3) . . ?
C44 C45 H45 119.9 . . ?
C59 C60 H60 119.5 . . ?
C61 C60 C59 121.0(4) . . ?
C61 C60 H60 119.5 . . ?
C40 C39 H39 119.9 . . ?
C40 C39 C38 120.3(4) . . ?
C38 C39 H39 119.9 . . ?
C39 C38 H38 120.3 . . ?
C37 C38 C39 119.3(4) . . ?
C37 C38 H38 120.3 . . ?
C58 C57 H57 119.8 . . ?
C56 C57 C58 120.4(4) . . ?
C56 C57 H57 119.8 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.3(4) . . ?
C38 C37 H37 119.9 . . ?
C63 C62 H62 120.1 . . ?
C63 C62 C61 119.7(4) . . ?
C61 C62 H62 120.1 . . ?
H67A C67 H67B 109.1 . . ?
C68 C67 H67A 111.2 . . ?
C68 C67 H67B 111.2 . . ?
C68 C67 C66 102.9(4) . . ?
C66 C67 H67A 111.2 . . ?
C66 C67 H67B 111.2 . . ?
C27 C26 C25 119.2(3) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C60 C61 H61 119.9 . . ?
C62 C61 C60 120.2(4) . . ?
C62 C61 H61 119.9 . . ?
C55 C56 H56 120.5 . . ?
C57 C56 C55 119.0(4) . . ?
C57 C56 H56 120.5 . . ?
O4 C83 H83A 110.3 . . ?
O4 C83 H83B 110.3 . . ?
O4 C83 C82 107.3(3) . . ?
H83A C83 H83B 108.5 . . ?
C82 C83 H83A 110.3 . . ?
C82 C83 H83B 110.3 . . ?
C83 C82 H82C 110.1 . . ?
C83 C82 H82D 110.1 . . ?
C83 C82 H82A 111.4 . . ?
C83 C82 H82B 111.4 . . ?
C83 C82 C80 108.0(10) . . ?
C83 C82 C81 101.7(7) . . ?
H82C C82 H82D 108.4 . . ?
H82A C82 H82B 109.3 . . ?
C80 C82 H82C 110.1 . . ?
C80 C82 H82D 110.1 . . ?
C81 C82 H82A 111.4 . . ?
C81 C82 H82B 111.4 . . ?
O1 C68 C67 105.3(3) . . ?
O1 C68 H68A 110.7 . . ?
O1 C68 H68B 110.7 . . ?
C67 C68 H68A 110.7 . . ?
C67 C68 H68B 110.7 . . ?
H68A C68 H68B 108.8 . . ?
O1 C65 H65A 110.6 . . ?
O1 C65 H65B 110.6 . . ?
O1 C65 C66 105.9(4) . . ?
H65A C65 H65B 108.7 . . ?
C66 C65 H65A 110.6 . . ?
C66 C65 H65B 110.6 . . ?
H70A C70 H70B 109.3 . . ?
C69 C70 H70A 111.4 . . ?
C69 C70 H70B 111.4 . . ?
C69 C70 C71 101.9(4) . . ?
C71 C70 H70A 111.4 . . ?
C71 C70 H70B 111.4 . . ?
O2 C69 C70 104.4(4) . . ?
O2 C69 H69A 110.9 . . ?
O2 C69 H69B 110.9 . . ?
C70 C69 H69A 110.9 . . ?
C70 C69 H69B 110.9 . . ?
H69A C69 H69B 108.9 . . ?
O5 C84 H84A 110.4 . . ?
O5 C84 H84B 110.4 . . ?
O5 C84 C85 106.5(5) . . ?
H84A C84 H84B 108.6 . . ?
C85 C84 H84A 110.4 . . ?
C85 C84 H84B 110.4 . . ?
C67 C66 C65 101.9(4) . . ?
C67 C66 H66A 111.4 . . ?
C67 C66 H66B 111.4 . . ?
C65 C66 H66A 111.4 . . ?
C65 C66 H66B 111.4 . . ?
H66A C66 H66B 109.3 . . ?
O2 C72 H72A 110.4 . . ?
O2 C72 H72B 110.4 . . ?
O2 C72 C71 106.7(4) . . ?
H72A C72 H72B 108.6 . . ?
C71 C72 H72A 110.4 . . ?
C71 C72 H72B 110.4 . . ?
H76A C76 H76B 108.8 . . ?
H76C C76 H76D 110.1 . . ?
C74 C76 H76A 110.8 . . ?
C74 C76 H76B 110.8 . . ?
C74 C76 C77 104.9(8) . . ?
C75 C76 H76C 112.6 . . ?
C75 C76 H76D 112.6 . . ?
C75 C76 C77 95.5(11) . . ?
C77 C76 H76A 110.8 . . ?
C77 C76 H76B 110.8 . . ?
C77 C76 H76C 112.6 . . ?
C77 C76 H76D 112.6 . . ?
C70 C71 C72 104.3(4) . . ?
C70 C71 H71A 110.9 . . ?
C70 C71 H71B 110.9 . . ?
C72 C71 H71A 110.9 . . ?
C72 C71 H71B 110.9 . . ?
H71A C71 H71B 108.9 . . ?
C84 C85 H85A 110.9 . . ?
C84 C85 H85B 110.9 . . ?
H85A C85 H85B 109.0 . . ?
C86 C85 C84 104.1(5) . . ?
C86 C85 H85A 110.9 . . ?
C86 C85 H85B 110.9 . . ?
C85 C86 H86A 111.1 . . ?
C85 C86 H86B 111.1 . . ?
C85 C86 C87 103.4(5) . . ?
H86A C86 H86B 109.0 . . ?
C87 C86 H86A 111.1 . . ?
C87 C86 H86B 111.1 . . ?
O5 C87 C86 104.3(5) . . ?
O5 C87 H87A 110.9 . . ?
O5 C87 H87B 110.9 . . ?
C86 C87 H87A 110.9 . . ?
C86 C87 H87B 110.9 . . ?
H87A C87 H87B 108.9 . . ?
C76 C74 H74A 111.0 . . ?
C76 C74 H74B 111.0 . . ?
C76 C74 C73 103.8(10) . . ?
H74A C74 H74B 109.0 . . ?
C73 C74 H74A 111.0 . . ?
C73 C74 H74B 111.0 . . ?
C76 C75 H75A 111.1 . . ?
C76 C75 H75B 111.1 . . ?
C76 C75 C73 103.4(8) . . ?
H75A C75 H75B 109.0 . . ?
C73 C75 H75A 111.1 . . ?
C73 C75 H75B 111.1 . . ?
O4 C79 H79A 109.7 . . ?
O4 C79 H79B 109.7 . . ?
O4 C79 C80 109.6(15) . . ?
H79A C79 H79B 108.2 . . ?
C80 C79 H79A 109.7 . . ?
C80 C79 H79B 109.7 . . ?
C82 C80 H80A 111.4 . . ?
C82 C80 H80B 111.4 . . ?
C79 C80 C82 101.7(14) . . ?
C79 C80 H80A 111.4 . . ?
C79 C80 H80B 111.4 . . ?
H80A C80 H80B 109.3 . . ?
C82 C81 H81A 110.9 . . ?
C82 C81 H81B 110.9 . . ?
H81A C81 H81B 108.9 . . ?
C78 C81 C82 104.4(10) . . ?
C78 C81 H81A 110.9 . . ?
C78 C81 H81B 110.9 . . ?
O4 C78 C81 99.7(9) . . ?
O4 C78 H78A 111.8 . . ?
O4 C78 H78B 111.8 . . ?
C81 C78 H78A 111.8 . . ?
C81 C78 H78B 111.8 . . ?
H78A C78 H78B 109.5 . . ?
O3 C73 C74 108.7(7) . . ?
O3 C73 C75 104.8(8) . . ?
O3 C73 H73A 109.9 . . ?
O3 C73 H73B 109.9 . . ?
O3 C73 H73C 110.8 . . ?
O3 C73 H73D 110.8 . . ?
C74 C73 H73A 109.9 . . ?
C74 C73 H73B 109.9 . . ?
C75 C73 H73C 110.8 . . ?
C75 C73 H73D 110.8 . . ?
H73A C73 H73B 108.3 . . ?
H73C C73 H73D 108.9 . . ?
K1 C77 H77A 104.7 . . ?
K1 C77 H77B 65.6 . . ?
O3 C77 K1 50.8(2) . . ?
O3 C77 C76 104.9(4) . . ?
O3 C77 H77A 110.8 . . ?
O3 C77 H77B 110.8 . . ?
C76 C77 K1 142.9(4) . . ?
C76 C77 H77A 110.8 . . ?
C76 C77 H77B 110.8 . . ?
H77A C77 H77B 108.9 . . ?
C88 C88 H88A 112.4 2_776 . ?
C88 C88 H88B 112.4 2_776 . ?
C88 C88 C89 97(4) 2_776 . ?
H88A C88 H88B 109.9 . . ?
C89 C88 H88A 112.4 . . ?
C89 C88 H88B 112.4 . . ?
C88 C89 H89A 112.6 . . ?
C88 C89 H89B 112.6 . . ?
C88 C89 C90 95(4) . . ?
H89A C89 H89B 110.1 . . ?
C90 C89 H89A 112.6 . . ?
C90 C89 H89B 112.6 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 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
Ce1 C13 C14 C59 129.4(3) . . . . ?
Ce1 C13 C14 C15 -58.2(2) . . . . ?
Ce1 C13 C12 C53 -129.3(3) . . . . ?
Ce1 C13 C12 C16 59.6(2) . . . . ?
Ce1 C9 C41 C42 -131.9(3) . . . . ?
Ce1 C9 C41 C46 43.9(4) . . . . ?
Ce1 C9 C10 K1 -127.75(9) . . . . ?
Ce1 C9 C10 C11 -58.4(2) . . . . ?
Ce1 C9 C15 K1 142.65(10) . . . . ?
Ce1 C9 C15 C14 -78.3(4) . . . . ?
Ce1 C9 C15 C16 70.8(2) . . . . ?
Ce1 C4 C5 C6 60.0(2) . . . . ?
Ce1 C4 C8 C7 -70.2(2) . . . . ?
Ce1 C4 C8 C3 75.5(4) . . . . ?
Ce1 C14 C59 C64 68.8(4) . . . . ?
Ce1 C14 C59 C60 -111.0(3) . . . . ?
Ce1 C14 C15 K1 -157.8(3) . . . . ?
Ce1 C14 C15 C9 77.6(4) . . . . ?
Ce1 C14 C15 C16 -71.7(2) . . . . ?
Ce1 C10 C11 K1 -128.10(8) . . . . ?
Ce1 C10 C11 C47 121.1(3) . . . . ?
Ce1 C10 C11 C16 -59.9(2) . . . . ?
Ce1 C1 C2 C3 57.8(2) . . . . ?
Ce1 C1 C7 C6 76.1(4) . . . . ?
Ce1 C1 C7 C8 -70.8(2) . . . . ?
Ce1 C5 C6 C35 -128.2(3) . . . . ?
Ce1 C5 C6 C7 59.1(2) . . . . ?
Ce1 C12 C16 K1 157.6(2) . . . . ?
Ce1 C12 C16 C11 -76.2(4) . . . . ?
Ce1 C12 C16 C15 70.6(2) . . . . ?
Ce1 C6 C35 C40 -76.5(4) . . . . ?
Ce1 C6 C35 C36 106.6(3) . . . . ?
Ce1 C6 C7 C1 -75.7(4) . . . . ?
Ce1 C6 C7 C8 71.1(2) . . . . ?
Ce1 C2 C3 C23 -120.6(3) . . . . ?
Ce1 C2 C3 C8 60.4(2) . . . . ?
Ce1 C8 C7 C1 78.2(2) . . . . ?
Ce1 C8 C7 C6 -79.1(2) . . . . ?
Ce1 C8 C3 C23 109.3(3) . . . . ?
Ce1 C8 C3 C2 -71.8(2) . . . . ?
Ce1 C11 C16 K1 -143.01(10) . . . . ?
Ce1 C11 C16 C12 76.3(4) . . . . ?
Ce1 C11 C16 C15 -70.6(2) . . . . ?
Ce1 C15 C16 K1 153.53(9) . . . . ?
Ce1 C15 C16 C12 -79.0(2) . . . . ?
Ce1 C15 C16 C11 78.8(2) . . . . ?
K1 O1 C68 C67 -148.7(3) . . . . ?
K1 O1 C65 C66 172.6(3) . . . . ?
K1 O4 C83 C82 -175.7(3) . . . . ?
K1 O4 C79 C80 -170.2(15) . . . . ?
K1 O4 C78 C81 164.2(7) . . . . ?
K1 O2 C69 C70 116.8(4) . . . . ?
K1 O2 C72 C71 -136.8(3) . . . . ?
K1 O3 C73 C74 156(2) . . . . ?
K1 O3 C73 C75 175.4(16) . . . . ?
K1 O3 C77 C76 -148.1(4) . . . . ?
K1 C9 C41 C42 58.4(4) . . . . ?
K1 C9 C41 C46 -125.8(3) . . . . ?
K1 C9 C10 Ce1 127.75(9) . . . . ?
K1 C9 C10 C11 69.4(2) . . . . ?
K1 C9 C15 Ce1 -142.65(10) . . . . ?
K1 C9 C15 C14 139.0(4) . . . . ?
K1 C9 C15 C16 -71.8(2) . . . . ?
K1 C10 C11 Ce1 128.10(8) . . . . ?
K1 C10 C11 C47 -110.8(3) . . . . ?
K1 C10 C11 C16 68.2(2) . . . . ?
K1 C11 C16 Ce1 143.01(10) . . . . ?
K1 C11 C16 C12 -140.7(4) . . . . ?
K1 C11 C16 C15 72.4(2) . . . . ?
K1 C15 C16 Ce1 -153.53(9) . . . . ?
K1 C15 C16 C12 127.5(2) . . . . ?
K1 C15 C16 C11 -74.7(2) . . . . ?
O1 C65 C66 C67 -29.9(5) . . . . ?
O4 C83 C82 C80 -16.1(13) . . . . ?
O4 C83 C82 C81 1.7(8) . . . . ?
O4 C79 C80 C82 -21(3) . . . . ?
O2 C72 C71 C70 5.9(6) . . . . ?
C17 C18 C19 C20 0.4(5) . . . . ?
C17 C1 C2 Ce1 116.3(3) . . . . ?
C17 C1 C2 C3 174.1(3) . . . . ?
C17 C1 C7 Ce1 -104.2(3) . . . . ?
C17 C1 C7 C6 -28.1(6) . . . . ?
C17 C1 C7 C8 -175.0(3) . . . . ?
C17 C22 C21 C20 -0.3(5) . . . . ?
C13 C14 C59 C64 -37.7(5) . . . . ?
C13 C14 C59 C60 142.5(3) . . . . ?
C13 C14 C15 Ce1 69.5(2) . . . . ?
C13 C14 C15 K1 -88.3(3) . . . . ?
C13 C14 C15 C9 147.2(4) . . . . ?
C13 C14 C15 C16 -2.1(3) . . . . ?
C13 C12 C16 Ce1 -70.8(2) . . . . ?
C13 C12 C16 K1 86.8(3) . . . . ?
C13 C12 C16 C11 -147.1(4) . . . . ?
C13 C12 C16 C15 -0.3(3) . . . . ?
C29 C4 C5 Ce1 125.6(3) . . . . ?
C29 C4 C5 C6 -174.4(3) . . . . ?
C29 C4 C8 Ce1 -115.2(3) . . . . ?
C29 C4 C8 C7 174.6(3) . . . . ?
C29 C4 C8 C3 -39.7(6) . . . . ?
C29 C30 C31 C32 -0.1(5) . . . . ?
C29 C34 C33 C32 1.1(6) . . . . ?
C9 C41 C42 C43 176.0(3) . . . . ?
C9 C41 C46 C45 -177.3(3) . . . . ?
C9 C10 C11 Ce1 57.9(2) . . . . ?
C9 C10 C11 K1 -70.2(2) . . . . ?
C9 C10 C11 C47 179.0(3) . . . . ?
C9 C10 C11 C16 -2.0(4) . . . . ?
C9 C15 C16 Ce1 -78.2(2) . . . . ?
C9 C15 C16 K1 75.3(2) . . . . ?
C9 C15 C16 C12 -157.2(3) . . . . ?
C9 C15 C16 C11 0.6(3) . . . . ?
C4 C29 C30 C31 178.0(3) . . . . ?
C4 C29 C34 C33 -178.5(3) . . . . ?
C4 C5 C6 Ce1 -60.0(2) . . . . ?
C4 C5 C6 C35 171.9(3) . . . . ?
C4 C5 C6 C7 -0.9(4) . . . . ?
C4 C8 C7 Ce1 78.3(2) . . . . ?
C4 C8 C7 C1 156.5(3) . . . . ?
C4 C8 C7 C6 -0.8(3) . . . . ?
C4 C8 C3 Ce1 -75.4(4) . . . . ?
C4 C8 C3 C23 33.9(6) . . . . ?
C4 C8 C3 C2 -147.3(4) . . . . ?
C14 C13 C12 Ce1 -60.7(2) . . . . ?
C14 C13 C12 C53 170.0(3) . . . . ?
C14 C13 C12 C16 -1.1(4) . . . . ?
C14 C59 C64 C63 -178.3(3) . . . . ?
C14 C59 C60 C61 178.1(3) . . . . ?
C14 C15 C16 Ce1 80.5(2) . . . . ?
C14 C15 C16 K1 -126.0(2) . . . . ?
C14 C15 C16 C12 1.5(3) . . . . ?
C14 C15 C16 C11 159.3(3) . . . . ?
C53 C12 C16 Ce1 118.6(3) . . . . ?
C53 C12 C16 K1 -83.7(4) . . . . ?
C53 C12 C16 C11 42.4(6) . . . . ?
C53 C12 C16 C15 -170.8(3) . . . . ?
C53 C54 C55 C56 -0.6(6) . . . . ?
C53 C58 C57 C56 -0.5(6) . . . . ?
C41 C9 C10 Ce1 -115.4(3) . . . . ?
C41 C9 C10 K1 116.9(3) . . . . ?
C41 C9 C10 C11 -173.8(3) . . . . ?
C41 C9 C15 Ce1 103.1(3) . . . . ?
C41 C9 C15 K1 -114.2(3) . . . . ?
C41 C9 C15 C14 24.8(6) . . . . ?
C41 C9 C15 C16 174.0(3) . . . . ?
C41 C42 C43 C44 1.6(6) . . . . ?
C41 C46 C45 C44 1.1(6) . . . . ?
C18 C17 C1 Ce1 135.4(3) . . . . ?
C18 C17 C1 C2 37.9(5) . . . . ?
C18 C17 C1 C7 -146.0(3) . . . . ?
C18 C17 C22 C21 1.3(5) . . . . ?
C18 C19 C20 C21 0.6(5) . . . . ?
C23 C24 C25 C26 -1.5(6) . . . . ?
C23 C28 C27 C26 -0.6(6) . . . . ?
C10 C9 C41 C42 -34.8(5) . . . . ?
C10 C9 C41 C46 141.0(3) . . . . ?
C10 C9 C15 Ce1 -72.6(2) . . . . ?
C10 C9 C15 K1 70.1(2) . . . . ?
C10 C9 C15 C14 -150.9(4) . . . . ?
C10 C9 C15 C16 -1.8(3) . . . . ?
C10 C11 C16 Ce1 71.4(2) . . . . ?
C10 C11 C16 K1 -71.6(2) . . . . ?
C10 C11 C16 C12 147.7(4) . . . . ?
C10 C11 C16 C15 0.8(3) . . . . ?
C1 C17 C18 C19 -178.8(3) . . . . ?
C1 C17 C22 C21 178.7(3) . . . . ?
C1 C2 C3 Ce1 -57.5(2) . . . . ?
C1 C2 C3 C23 -178.1(3) . . . . ?
C1 C2 C3 C8 2.9(4) . . . . ?
C5 C4 C8 Ce1 70.4(2) . . . . ?
C5 C4 C8 C7 0.3(3) . . . . ?
C5 C4 C8 C3 145.9(4) . . . . ?
C5 C6 C35 C40 26.9(5) . . . . ?
C5 C6 C35 C36 -150.1(3) . . . . ?
C5 C6 C7 Ce1 -70.1(2) . . . . ?
C5 C6 C7 C1 -145.8(4) . . . . ?
C5 C6 C7 C8 1.0(3) . . . . ?
C59 C14 C15 Ce1 -118.2(3) . . . . ?
C59 C14 C15 K1 83.9(4) . . . . ?
C59 C14 C15 C9 -40.6(6) . . . . ?
C59 C14 C15 C16 170.1(3) . . . . ?
C59 C64 C63 C62 -0.3(6) . . . . ?
C59 C60 C61 C62 0.8(6) . . . . ?
C12 C13 C14 Ce1 60.3(2) . . . . ?
C12 C13 C14 C59 -170.3(3) . . . . ?
C12 C13 C14 C15 2.1(4) . . . . ?
C12 C53 C54 C55 -178.2(3) . . . . ?
C12 C53 C58 C57 178.8(3) . . . . ?
C54 C53 C12 Ce1 -75.1(4) . . . . ?
C54 C53 C12 C13 30.6(5) . . . . ?
C54 C53 C12 C16 -160.6(3) . . . . ?
C54 C53 C58 C57 0.5(5) . . . . ?
C54 C55 C56 C57 0.6(6) . . . . ?
C52 C47 C11 Ce1 141.9(3) . . . . ?
C52 C47 C11 K1 -49.7(4) . . . . ?
C52 C47 C11 C10 41.6(5) . . . . ?
C52 C47 C11 C16 -137.1(4) . . . . ?
C52 C47 C48 C49 1.7(5) . . . . ?
C52 C51 C50 C49 1.0(6) . . . . ?
C24 C23 C28 C27 -0.2(5) . . . . ?
C24 C23 C3 Ce1 36.2(4) . . . . ?
C24 C23 C3 C2 134.9(3) . . . . ?
C24 C23 C3 C8 -46.3(5) . . . . ?
C24 C25 C26 C27 0.6(6) . . . . ?
C47 C52 C51 C50 -0.2(6) . . . . ?
C47 C11 C16 Ce1 -109.7(3) . . . . ?
C47 C11 C16 K1 107.2(3) . . . . ?
C47 C11 C16 C12 -33.4(6) . . . . ?
C47 C11 C16 C15 179.7(3) . . . . ?
C47 C48 C49 C50 -0.9(5) . . . . ?
C42 C41 C46 C45 -1.4(5) . . . . ?
C42 C43 C44 C45 -1.9(6) . . . . ?
C6 C35 C40 C39 -177.7(3) . . . . ?
C6 C35 C36 C37 177.9(3) . . . . ?
C35 C6 C7 Ce1 118.0(3) . . . . ?
C35 C6 C7 C1 42.3(6) . . . . ?
C35 C6 C7 C8 -170.9(3) . . . . ?
C35 C40 C39 C38 0.0(6) . . . . ?
C35 C36 C37 C38 -0.5(6) . . . . ?
C22 C17 C18 C19 -1.3(5) . . . . ?
C22 C17 C1 Ce1 -41.9(4) . . . . ?
C22 C17 C1 C2 -139.4(3) . . . . ?
C22 C17 C1 C7 36.6(5) . . . . ?
C22 C21 C20 C19 -0.6(5) . . . . ?
C2 C1 C7 Ce1 72.4(2) . . . . ?
C2 C1 C7 C6 148.5(4) . . . . ?
C2 C1 C7 C8 1.6(3) . . . . ?
C8 C4 C5 Ce1 -59.6(2) . . . . ?
C8 C4 C5 C6 0.4(4) . . . . ?
C11 C47 C48 C49 -178.8(3) . . . . ?
C48 C47 C11 Ce1 -37.5(4) . . . . ?
C48 C47 C11 K1 130.8(3) . . . . ?
C48 C47 C11 C10 -137.9(3) . . . . ?
C48 C47 C11 C16 43.4(5) . . . . ?
C48 C49 C50 C51 -0.5(6) . . . . ?
C7 C1 C2 Ce1 -60.6(2) . . . . ?
C7 C1 C2 C3 -2.8(4) . . . . ?
C7 C6 C35 C40 -162.4(3) . . . . ?
C7 C6 C35 C36 20.7(5) . . . . ?
C7 C8 C3 Ce1 70.0(2) . . . . ?
C7 C8 C3 C23 179.3(3) . . . . ?
C7 C8 C3 C2 -1.8(3) . . . . ?
C30 C29 C4 Ce1 77.4(3) . . . . ?
C30 C29 C4 C5 -24.9(5) . . . . ?
C30 C29 C4 C8 161.6(3) . . . . ?
C30 C29 C34 C33 -1.3(5) . . . . ?
C30 C31 C32 C33 0.0(6) . . . . ?
C64 C59 C60 C61 -1.8(5) . . . . ?
C64 C63 C62 C61 -0.7(6) . . . . ?
C28 C23 C24 C25 1.2(5) . . . . ?
C28 C23 C3 Ce1 -139.7(3) . . . . ?
C28 C23 C3 C2 -41.1(4) . . . . ?
C28 C23 C3 C8 137.7(4) . . . . ?
C28 C27 C26 C25 0.4(6) . . . . ?
C15 C9 C41 C42 150.1(3) . . . . ?
C15 C9 C41 C46 -34.1(5) . . . . ?
C15 C9 C10 Ce1 60.8(2) . . . . ?
C15 C9 C10 K1 -67.0(2) . . . . ?
C15 C9 C10 C11 2.4(4) . . . . ?
C15 C14 C59 C64 151.6(3) . . . . ?
C15 C14 C59 C60 -28.2(5) . . . . ?
C3 C23 C24 C25 -174.8(3) . . . . ?
C3 C23 C28 C27 176.0(3) . . . . ?
C3 C8 C7 Ce1 -78.1(2) . . . . ?
C3 C8 C7 C1 0.2(3) . . . . ?
C3 C8 C7 C6 -157.2(3) . . . . ?
C46 C41 C42 C43 0.0(5) . . . . ?
C40 C35 C36 C37 0.8(5) . . . . ?
C40 C39 C38 C37 0.3(6) . . . . ?
C31 C32 C33 C34 -0.5(6) . . . . ?
C58 C53 C12 Ce1 106.7(3) . . . . ?
C58 C53 C12 C13 -147.7(3) . . . . ?
C58 C53 C12 C16 21.2(5) . . . . ?
C58 C53 C54 C55 0.1(5) . . . . ?
C58 C57 C56 C55 0.0(6) . . . . ?
C63 C62 C61 C60 0.4(6) . . . . ?
C51 C52 C47 C11 179.3(3) . . . . ?
C51 C52 C47 C48 -1.2(5) . . . . ?
C34 C29 C4 Ce1 -105.5(3) . . . . ?
C34 C29 C4 C5 152.2(3) . . . . ?
C34 C29 C4 C8 -21.3(5) . . . . ?
C34 C29 C30 C31 0.8(5) . . . . ?
O5 C84 C85 C86 15.0(7) . . . . ?
C36 C35 C40 C39 -0.6(5) . . . . ?
C43 C44 C45 C46 0.5(6) . . . . ?
C60 C59 C64 C63 1.5(5) . . . . ?
C39 C38 C37 C36 -0.1(6) . . . . ?
C83 O4 C79 C80 12(3) . . . . ?
C83 O4 C78 C81 -42.9(13) . . . . ?
C83 C82 C80 C79 22(3) . . . . ?
C83 C82 C81 C78 -27.7(14) . . . . ?
C82 C81 C78 O4 43.6(17) . . . . ?
C68 O1 C65 C66 10.5(5) . . . . ?
C68 C67 C66 C65 37.4(5) . . . . ?
C65 O1 C68 C67 13.5(4) . . . . ?
C69 O2 C72 C71 18.9(5) . . . . ?
C69 C70 C71 C72 -26.6(5) . . . . ?
C84 O5 C87 C86 42.5(7) . . . . ?
C84 C85 C86 C87 10.2(8) . . . . ?
C66 C67 C68 O1 -32.1(4) . . . . ?
C72 O2 C69 C70 -36.5(5) . . . . ?
C76 C74 C73 O3 2(3) . . . . ?
C76 C75 C73 O3 -28(3) . . . . ?
C71 C70 C69 O2 38.8(5) . . . . ?
C85 C86 C87 O5 -32.1(8) . . . . ?
C87 O5 C84 C85 -36.1(7) . . . . ?
C74 C76 C77 K1 -71(2) . . . . ?
C74 C76 C77 O3 -28(2) . . . . ?
C75 C76 C77 K1 -87.6(15) . . . . ?
C75 C76 C77 O3 -44.8(15) . . . . ?
C79 O4 C83 C82 2.6(13) . . . . ?
C78 O4 C83 C82 26.5(8) . . . . ?
C73 O3 C77 K1 178.2(6) . . . . ?
C73 O3 C77 C76 30.1(7) . . . . ?
C77 O3 C73 C74 -21(2) . . . . ?
C77 O3 C73 C75 -1.5(18) . . . . ?
C77 C76 C74 C73 15(3) . . . . ?
C77 C76 C75 C73 43(2) . . . . ?
C88 C88 C89 C90 -168(3) 2_776 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.899
_oxdiff_exptl_absorpt_empirical_full_min 0.637
####################################################################### 
# 
# 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_pla23085_refinalized
_database_code_depnum_ccdc_archive 'CCDC 2357826'
loop_
_audit_author_name
_audit_author_address
'Polly Arnold'
;University of California, Berkeley, and Lawrence Berkeley National Laboratory and University of Bath
United States of America
;
_audit_update_record             
;
2024-05-23 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
_audit_creation_date             2023-09-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H44 Ce, C16 H40 K O8'
_chemical_formula_sum            'C80 H84 Ce K O8'
_chemical_formula_weight         1352.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ce K O8 C96 H144'
_chemical_oxdiff_usercomment     'NJK-07-051 from DME'
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'
Ce Ce -1.8482 9.6596 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   15.84690(10)
_cell_length_b                   10.17870(10)
_cell_length_c                   21.4308(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.0560(10)
_cell_angle_gamma                90
_cell_volume                     3448.15(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    44064
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      79.5520
_cell_measurement_theta_min      3.3650
_shelx_estimated_absorpt_T_max   0.839
_shelx_estimated_absorpt_T_min   0.121
_exptl_absorpt_coefficient_mu    6.077
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.342
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.99a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1410
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -2 0.0198
-1 0 2 0.0367
1 0 0 0.0213
-1 0 0 0.0051
2 1 0 0.1108
2 2 1 0.1456
-1 -2 1 0.3846
2 0 1 0.0318
0 2 1 0.1661
-1 0 -1 0.0097

_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0002 -0.0013 -2.0025 0.0350 0.1581 0.0462
-1.0002 0.0013 2.0025 -0.0350 -0.1581 -0.0462
1.0010 -0.0010 0.0010 0.0879 0.0242 0.0347
-1.0010 0.0010 -0.0010 -0.0879 -0.0242 -0.0347
2.0049 0.9971 0.0011 0.1289 0.0176 0.2098
2.0082 1.9963 1.0019 0.1084 -0.0800 0.3445
-1.0064 -1.9969 1.0027 0.0324 -0.0297 -0.3213
2.0024 -0.0017 1.0038 0.2022 -0.0186 0.0636
0.0062 1.9983 0.9998 -0.0674 -0.1284 0.2751
-1.0014 0.0008 -1.0028 -0.1144 0.0428 -0.0289

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            75093
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.960
_diffrn_reflns_theta_min         3.358
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00  25.00   0.50    1.47    --  -47.94  57.00 -90.00  162
  2  ω     -2.00  26.00   0.50    1.47    --  -47.94  19.00 -90.00   56
  3  ω    -63.00  25.00   0.50    1.47    --  -47.94  57.00  30.00  176
  4  ω   -118.00 -86.00   0.50    1.47    --  -47.94 -46.00-156.31   64
  5  ω    -62.00 -36.00   0.50    1.47    --  -47.94 -46.00-156.31   52
  6  ω    -16.00  19.00   0.50    1.47    --  -47.94  19.00 -30.00   70
  7  ω    -16.00  24.00   0.50    1.47    --  -47.94  19.00-180.00   80
  8  ω    -81.00 -33.00   0.50    1.47    --  -47.94 125.00  90.00   96
  9  ω    -85.00 -37.00   0.50    1.47    --  -47.94 -41.00 -95.88   96
 10  ω   -120.00 -94.00   0.50    1.47    --  -47.94 -41.00 -95.88   52
 11  ω    -26.00  -1.00   0.50    1.47    --   47.94 -19.00 -30.00   50
 12  ω     46.00  86.00   0.50    1.47    --   47.94-125.00 150.00   80
 13  ω   -139.00-106.00   0.50    5.89    --  -91.75 -61.00-150.00   66
 14  ω   -108.00 -80.00   0.50    5.89    --  -91.75 -45.00 -60.00   56
 15  ω    111.00 172.00   0.50    5.89    --  113.25  77.00  60.00  122
 16  ω     56.00  94.00   0.50    5.89    --  113.25 -94.00  60.00   76
 17  ω     83.00 111.00   0.50    5.89    --  113.25 -82.00  51.08   56
 18  ω    150.00 175.00   0.50    5.89    --  113.25  77.00 150.00   50
 19  ω    104.00 129.00   0.50    5.89    --  113.25  15.00  30.00   50
 20  ω    146.00 178.00   0.50    5.89    --  113.25 103.00-165.77   64
 21  ω     48.00 107.00   0.50    5.89    --  113.25-105.00 -84.56  118
 22  ω    102.00 136.00   0.50    5.89    --  113.25  30.00  30.00   68
 23  ω    132.00 158.00   0.50    5.89    --  113.25  15.00  30.00   52
 24  ω     42.00  74.00   0.50    5.89    --  113.25 -94.00 -60.00   64
 25  ω     79.00 106.00   0.50    5.89    --  113.25 -94.00 -60.00   54
 26  ω    127.00 165.00   0.50    5.89    --  113.25 125.00 -90.00   76
 27  ω     43.00  71.00   0.50    5.89    --  113.25 -77.00-180.00   56
 28  ω    103.00 129.00   0.50    5.89    --  113.25 -77.00-180.00   52
 29  ω     42.00  67.00   0.50    5.89    --  113.25 -61.00 -60.00   50
 30  ω     85.00 111.00   0.50    5.89    --  113.25-125.00 -30.00   52
 31  ω     42.00 104.00   0.50    5.89    --  113.25 -94.00-120.00  124
 32  ω     43.00  68.00   0.50    5.89    --  113.25 -61.00   0.00   50
 33  ω    134.00 163.00   0.50    5.89    --  113.25  15.00-120.00   58
 34  ω     48.00  84.00   0.50    5.89    --  113.25-125.00 -60.00   72
 35  ω     71.00 106.00   0.50    5.89    --  113.25 -94.00-180.00   70
 36  ω    109.00 139.00   0.50    5.89    --  113.25 -86.00  94.10   60
 37  ω     42.00  67.00   0.50    5.89    --  113.25 -94.00-180.00   50
 38  ω    111.00 141.00   0.50    5.89    --  113.25  77.00-180.00   60
 39  ω    110.00 139.00   0.50    5.89    --  113.25  77.00-120.00   58
 40  ω    114.00 139.00   0.50    5.89    --  113.25  61.00-180.00   50
 41  ω    101.00 166.00   0.50    5.89    --  113.25  45.00  60.00  130
 42  ω    123.00 149.00   0.50    5.89    --  113.25  30.00 150.00   52
 43  ω     49.00 106.00   0.50    5.89    --  113.25 -94.00  90.00  114
 44  ω     56.00  82.00   0.50    5.89    --  113.25 -77.00 -60.00   52
 45  ω    120.00 168.00   0.50    5.89    --  113.25  77.00 -90.00   96
 46  ω     91.00 131.00   0.50    5.89    --  113.25 -77.00  60.00   80
 47  ω    148.00 174.00   0.50    5.89    --  113.25  30.00  30.00   52
 48  ω     42.00  70.00   0.50    5.89    --  113.25 -61.00-150.00   56
 49  ω     81.00 106.00   0.50    5.89    --  113.25 -94.00  30.00   50
 50  ω     43.00  68.00   0.50    5.89    --  113.25 -77.00 -90.00   50
 51  ω    100.00 126.00   0.50    5.89    --  113.25 -77.00 -90.00   52
 52  ω     43.00  73.00   0.50    5.89    --  113.25 -77.00 -30.00   60
 53  ω     92.00 121.00   0.50    5.89    --  113.25 -77.00 -30.00   58
 54  ω     76.00 106.00   0.50    5.89    --  113.25 -94.00 150.00   60
 55  ω    105.00 145.00   0.50    5.89    --  113.25  45.00-120.00   80
 56  ω     42.00  71.00   0.50    5.89    --  113.25 -61.00  90.00   58
 57  ω    141.00 167.00   0.50    5.89    --  113.25 125.00-120.00   52
 58  ω    145.00 177.00   0.50    5.89    --  113.25  77.00-150.00   64
 59  ω    123.00 157.00   0.50    5.89    --  113.25  45.00 -30.00   68
 60  ω     53.00 110.00   0.50    5.89    --  113.25-125.00 120.00  114
 61  ω     46.00  73.00   0.50    5.89    --  113.25 -77.00   0.00   54
 62  ω     42.00  67.00   0.50    5.89    --  113.25 -61.00 150.00   50
 63  ω     44.00  85.00   0.50    5.89    --  113.25-125.00 150.00   82
 64  ω     98.00 123.00   0.50    5.89    --  113.25 125.00-150.00   50
 65  ω    103.00 159.00   0.50    5.89    --  113.25  45.00 150.00  112
 66  ω    108.00 134.00   0.50    5.89    --  113.25  61.00  30.00   52
 67  ω     64.00 105.00   0.50    5.89    --  113.25 -94.00   0.00   82
 68  ω    135.00 161.00   0.50    5.89    --  113.25 125.00-150.00   52
 69  ω    102.00 170.00   0.50    5.89    --  113.25 125.00   0.00  136
 70  ω    102.00 151.00   0.50    5.89    --  113.25  15.00 -30.00   98
 71  ω    110.00 160.00   0.50    5.89    --  113.25  77.00 -30.00  100
 72  ω    142.00 168.00   0.50    5.89    --  113.25  30.00  90.00   52
 73  ω     95.00 121.00   0.50    5.89    --  113.25 125.00 -30.00   52
 74  ω    153.00 178.00   0.50    5.89    --  113.25  61.00   0.00   50
 75  ω     55.00  94.00   0.50    5.89    --  113.25 -94.00-150.00   78
 76  ω     46.00  77.00   0.50    5.89    --  113.25 -94.00 -30.00   62
 77  ω     50.00  82.00   0.50    5.89    --  113.25-125.00-150.00   64
 78  ω    107.00 144.00   0.50    5.89    --  113.25  61.00   0.00   74
 79  ω     55.00  80.00   0.50    5.89    --  113.25 -77.00  30.00   50
 80  ω     42.00  67.00   0.50    5.89    --  113.25 -61.00 -30.00   50
 81  ω    113.00 139.00   0.50    5.89    --  113.25  99.00 -32.56   52
 82  ω     45.00  71.00   0.50    5.89    --  113.25 -61.00 120.00   52
 83  ω    127.00 153.00   0.50    5.89    --  113.25  61.00-120.00   52
 84  ω    103.00 148.00   0.50    5.89    --  113.25  45.00 120.00   90
 85  ω    108.00 152.00   0.50    5.89    --  113.25  30.00 -30.00   88
 86  ω     50.00  76.00   0.50    5.89    --  113.25 -86.00  94.10   52
 87  ω    100.00 125.00   0.50    5.89    --  113.25 125.00  60.00   50
 88  ω    141.00 167.00   0.50    5.89    --  113.25 125.00  60.00   52
 89  ω     65.00  91.00   0.50    5.89    --  113.25 -77.00-150.00   52
 90  ω     73.00 106.00   0.50    5.89    --  113.25 -99.00 -20.49   66
 91  ω    108.00 133.00   0.50    5.89    --  113.25 -77.00  90.00   50
 92  ω     51.00  76.00   0.50    5.89    --  113.25 -77.00 120.00   50
 93  ω     68.00 106.00   0.50    5.89    --  113.25 -97.00 131.03   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0877284000
_diffrn_orient_matrix_UB_12      -0.0471973000
_diffrn_orient_matrix_UB_13      0.0263925000
_diffrn_orient_matrix_UB_21      0.0241870000
_diffrn_orient_matrix_UB_22      -0.0308767000
_diffrn_orient_matrix_UB_23      -0.0668321000
_diffrn_orient_matrix_UB_31      0.0347754000
_diffrn_orient_matrix_UB_32      0.1404739000
_diffrn_orient_matrix_UB_33      -0.0057747000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7284
_reflns_number_total             7501
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         7501
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0271P)²+4.3944P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0803
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C35(H35A,H35B), C39(H39A,H39B), C38(H38A,H38B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C5(H5), C2(H2), C22(H22), C20(H20), C11(H11), C26(H26), C14(H14),
 C28(H28), C23(H23), C19(H19), C32(H32), C13(H13), C16(H16), C25(H25), C31(H31),
  C24(H24), C17(H17), C29(H29), C30(H30), C18(H18), C12(H12)
2.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C33(H33A,H33B,H33C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.250000 0.41717(2) 0.250000 0.02185(6) Uani 1 2 d S T P . .
K1 K 0.750000 -0.07800(8) 0.250000 0.03247(15) Uani 1 2 d S T P . .
O1 O 0.63804(15) -0.2750(2) 0.21231(11) 0.0530(6) Uani 1 1 d . . . . .
O2 O 0.66308(15) -0.2213(3) 0.34033(11) 0.0593(6) Uani 1 1 d . . . . .
O4 O 0.81677(16) 0.0539(2) 0.36326(12) 0.0589(6) Uani 1 1 d . . . . .
O3 O 0.66533(15) 0.1296(3) 0.29920(13) 0.0649(7) Uani 1 1 d . . . . .
C9 C 0.41093(15) 0.2996(2) 0.12940(11) 0.0263(5) Uani 1 1 d . . . . .
C4 C 0.38166(14) 0.4929(2) 0.33873(11) 0.0252(4) Uani 1 1 d . . . . .
C10 C 0.36737(16) 0.2084(2) 0.08991(12) 0.0286(5) Uani 1 1 d . . . . .
H10 H 0.322346 0.158823 0.105096 0.034 Uiso 1 1 calc R U . . .
C21 C 0.36584(15) 0.5000(2) 0.40546(12) 0.0274(5) Uani 1 1 d . . . . .
C8 C 0.39953(14) 0.3801(2) 0.30030(11) 0.0243(4) Uani 1 1 d . . . . .
C27 C 0.38708(14) 0.6570(2) 0.18216(12) 0.0275(5) Uani 1 1 d . . . . .
C5 C 0.38097(14) 0.6029(2) 0.29817(12) 0.0274(5) Uani 1 1 d . . . . .
H5 H 0.372567 0.690861 0.311258 0.033 Uiso 1 1 calc R U . . .
C3 C 0.37802(14) 0.2413(2) 0.29734(11) 0.0242(4) Uani 1 1 d . . . . .
C15 C 0.37456(14) 0.1469(2) 0.34833(11) 0.0258(5) Uani 1 1 d . . . . .
C2 C 0.37326(14) 0.2075(2) 0.23351(11) 0.0236(4) Uani 1 1 d . . . . .
H2 H 0.358790 0.122386 0.218031 0.028 Uiso 1 1 calc R U . . .
C22 C 0.40430(18) 0.5977(3) 0.44355(13) 0.0357(6) Uani 1 1 d . . . . .
H22 H 0.441708 0.658542 0.426295 0.043 Uiso 1 1 calc R U . . .
C20 C 0.33083(16) 0.0269(2) 0.34062(13) 0.0312(5) Uani 1 1 d . . . . .
H20 H 0.300390 0.008030 0.301878 0.037 Uiso 1 1 calc R U . . .
C6 C 0.39424(15) 0.5665(2) 0.23597(12) 0.0261(5) Uani 1 1 d . . . . .
C11 C 0.38936(18) 0.1897(3) 0.02879(12) 0.0345(5) Uani 1 1 d . . . . .
H11 H 0.359157 0.127713 0.002690 0.041 Uiso 1 1 calc R U . . .
C26 C 0.31004(16) 0.4137(2) 0.43268(12) 0.0310(5) Uani 1 1 d . . . . .
H26 H 0.283159 0.346462 0.407770 0.037 Uiso 1 1 calc R U . . .
C7 C 0.40857(14) 0.4261(2) 0.23719(11) 0.0252(4) Uani 1 1 d . . . . .
C1 C 0.39257(14) 0.3153(2) 0.19488(11) 0.0240(4) Uani 1 1 d . . . . .
C14 C 0.47665(16) 0.3713(2) 0.10486(13) 0.0324(5) Uani 1 1 d . . . . .
H14 H 0.506761 0.434279 0.130440 0.039 Uiso 1 1 calc R U . . .
C28 C 0.35406(16) 0.6155(2) 0.12317(12) 0.0302(5) Uani 1 1 d . . . . .
H28 H 0.338090 0.526202 0.117242 0.036 Uiso 1 1 calc R U . . .
C23 C 0.3884(2) 0.6068(3) 0.50652(14) 0.0426(6) Uani 1 1 d . . . . .
H23 H 0.415780 0.672733 0.531957 0.051 Uiso 1 1 calc R U . . .
C19 C 0.3316(2) -0.0639(3) 0.38879(15) 0.0417(7) Uani 1 1 d . . . . .
H19 H 0.302083 -0.144640 0.382726 0.050 Uiso 1 1 calc R U . . .
C32 C 0.40931(16) 0.7896(2) 0.18917(14) 0.0338(5) Uani 1 1 d . . . . .
H32 H 0.430556 0.821212 0.228934 0.041 Uiso 1 1 calc R U . . .
C13 C 0.49853(18) 0.3518(3) 0.04392(13) 0.0375(6) Uani 1 1 d . . . . .
H13 H 0.543484 0.401048 0.028396 0.045 Uiso 1 1 calc R U . . .
C16 C 0.41879(18) 0.1705(3) 0.40602(13) 0.0353(5) Uani 1 1 d . . . . .
H16 H 0.449239 0.250375 0.412269 0.042 Uiso 1 1 calc R U . . .
C25 C 0.2932(2) 0.4242(3) 0.49517(13) 0.0396(6) Uani 1 1 d . . . . .
H25 H 0.254490 0.365412 0.512419 0.047 Uiso 1 1 calc R U . . .
C31 C 0.40070(19) 0.8756(3) 0.13876(15) 0.0410(7) Uani 1 1 d . . . . .
H31 H 0.417166 0.964820 0.144261 0.049 Uiso 1 1 calc R U . . .
C24 C 0.3328(2) 0.5205(3) 0.53237(14) 0.0451(7) Uani 1 1 d . . . . .
H24 H 0.322022 0.527258 0.575298 0.054 Uiso 1 1 calc R U . . .
C17 C 0.4191(3) 0.0797(3) 0.45435(14) 0.0506(8) Uani 1 1 d . . . . .
H17 H 0.449393 0.097957 0.493245 0.061 Uiso 1 1 calc R U . . .
C29 C 0.34408(19) 0.7021(3) 0.07297(14) 0.0386(6) Uani 1 1 d . . . . .
H29 H 0.320665 0.672093 0.033494 0.046 Uiso 1 1 calc R U . . .
C30 C 0.3684(2) 0.8327(3) 0.08066(15) 0.0441(7) Uani 1 1 d . . . . .
H30 H 0.362929 0.891863 0.046327 0.053 Uiso 1 1 calc R U . . .
C18 C 0.3753(3) -0.0376(3) 0.44590(15) 0.0534(9) Uani 1 1 d . . . . .
H18 H 0.375211 -0.099721 0.478994 0.064 Uiso 1 1 calc R U . . .
C12 C 0.45512(19) 0.2610(3) 0.00561(13) 0.0386(6) Uani 1 1 d . . . . .
H12 H 0.470161 0.247564 -0.036044 0.046 Uiso 1 1 calc R U . . .
C34 C 0.6160(2) -0.3676(4) 0.25808(18) 0.0571(9) Uani 1 1 d . . . . .
H34A H 0.664439 -0.426889 0.268757 0.068 Uiso 1 1 calc R U . . .
H34B H 0.567573 -0.421483 0.241401 0.068 Uiso 1 1 calc R U . . .
C40 C 0.9032(2) 0.0409(4) 0.3825(2) 0.0669(11) Uani 1 1 d . . . . .
H40A H 0.919911 -0.051510 0.379812 0.100 Uiso 1 1 calc R U . . .
H40B H 0.913005 0.071191 0.425862 0.100 Uiso 1 1 calc R U . . .
H40C H 0.936945 0.094006 0.355372 0.100 Uiso 1 1 calc R U . . .
C35 C 0.5931(2) -0.2956(4) 0.31508(18) 0.0630(10) Uani 1 1 d . . . . .
H35A H 0.544797 -0.236218 0.304174 0.076 Uiso 1 1 calc R U . . .
H35B H 0.575650 -0.359079 0.346699 0.076 Uiso 1 1 calc R U . . .
C33 C 0.6427(3) -0.3352(4) 0.15333(18) 0.0673(11) Uani 1 1 d . . . . .
H33A H 0.663845 -0.271684 0.123818 0.101 Uiso 1 1 calc R U . . .
H33B H 0.586263 -0.365200 0.137897 0.101 Uiso 1 1 calc R U . . .
H33C H 0.681198 -0.410544 0.157325 0.101 Uiso 1 1 calc R U . . .
C36 C 0.6439(3) -0.1546(5) 0.39613(18) 0.0740(12) Uani 1 1 d . . . . .
H36A H 0.692644 -0.101493 0.411403 0.111 Uiso 1 1 calc R U . . .
H36B H 0.631155 -0.219179 0.428062 0.111 Uiso 1 1 calc R U . . .
H36C H 0.594781 -0.097451 0.387251 0.111 Uiso 1 1 calc R U . . .
C37 C 0.5762(3) 0.1407(6) 0.2874(3) 0.0983(19) Uani 1 1 d . . . . .
H37A H 0.557793 0.086749 0.251106 0.147 Uiso 1 1 calc R U . . .
H37B H 0.561313 0.232735 0.278893 0.147 Uiso 1 1 calc R U . . .
H37C H 0.548204 0.110375 0.324091 0.147 Uiso 1 1 calc R U . . .
C39 C 0.7901(3) 0.1865(4) 0.3611(2) 0.0760(12) Uani 1 1 d . . . . .
H39A H 0.814751 0.231712 0.325713 0.091 Uiso 1 1 calc R U . . .
H39B H 0.810516 0.231597 0.400235 0.091 Uiso 1 1 calc R U . . .
C38 C 0.6959(3) 0.1940(5) 0.3533(3) 0.0885(15) Uani 1 1 d . . . . .
H38A H 0.671482 0.153499 0.389931 0.106 Uiso 1 1 calc R U . . .
H38B H 0.678083 0.287225 0.351128 0.106 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
Ce1 C4 2.829(2) . ?
Ce1 C4 2.829(2) 2 ?
Ce1 C8 2.561(2) 2 ?
Ce1 C8 2.561(2) . ?
Ce1 C3 2.839(2) 2 ?
Ce1 C3 2.839(2) . ?
Ce1 C6 2.779(2) 2 ?
Ce1 C6 2.779(2) . ?
Ce1 C7 2.549(2) 2 ?
Ce1 C7 2.549(2) . ?
Ce1 C1 2.820(2) 2 ?
Ce1 C1 2.820(2) . ?
K1 O1 2.760(2) 2_655 ?
K1 O1 2.760(2) . ?
K1 O2 2.855(2) 2_655 ?
K1 O2 2.855(2) . ?
K1 O4 2.907(2) . ?
K1 O4 2.907(2) 2_655 ?
K1 O3 2.752(3) . ?
K1 O3 2.752(3) 2_655 ?
O1 C34 1.421(4) . ?
O1 C33 1.411(5) . ?
O2 C35 1.417(4) . ?
O2 C36 1.426(5) . ?
O4 C40 1.409(4) . ?
O4 C39 1.414(5) . ?
O3 C37 1.421(5) . ?
O3 C38 1.388(5) . ?
C9 C10 1.405(3) . ?
C9 C1 1.462(3) . ?
C9 C14 1.404(3) . ?
C4 C21 1.471(3) . ?
C4 C8 1.452(3) . ?
C4 C5 1.418(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(4) . ?
C21 C22 1.398(3) . ?
C21 C26 1.403(3) . ?
C8 C3 1.453(3) . ?
C8 C7 1.448(3) . ?
C27 C6 1.474(3) . ?
C27 C28 1.399(4) . ?
C27 C32 1.401(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.414(3) . ?
C3 C15 1.459(3) . ?
C3 C2 1.407(3) . ?
C15 C20 1.408(3) . ?
C15 C16 1.398(4) . ?
C2 H2 0.9500 . ?
C2 C1 1.421(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.394(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.385(4) . ?
C6 C7 1.448(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(4) . ?
C26 H26 0.9500 . ?
C26 C25 1.388(4) . ?
C7 C1 1.458(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.389(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.391(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.389(5) . ?
C32 H32 0.9500 . ?
C32 C31 1.390(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.387(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.385(4) . ?
C31 H31 0.9500 . ?
C31 C30 1.383(5) . ?
C24 H24 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.387(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(4) . ?
C30 H30 0.9500 . ?
C18 H18 0.9500 . ?
C12 H12 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.491(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C38 1.493(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 Ce1 C4 148.39(9) . 2 ?
C4 Ce1 C3 152.44(7) 2 . ?
C4 Ce1 C3 57.11(7) . . ?
C4 Ce1 C3 57.11(7) 2 2 ?
C4 Ce1 C3 152.44(7) . 2 ?
C8 Ce1 C4 160.00(7) . 2 ?
C8 Ce1 C4 160.00(7) 2 . ?
C8 Ce1 C4 30.76(7) . . ?
C8 Ce1 C4 30.76(7) 2 2 ?
C8 Ce1 C8 163.04(10) 2 . ?
C8 Ce1 C3 132.38(7) . 2 ?
C8 Ce1 C3 30.68(6) 2 2 ?
C8 Ce1 C3 132.38(7) 2 . ?
C8 Ce1 C3 30.68(6) . . ?
C8 Ce1 C6 141.14(7) . 2 ?
C8 Ce1 C6 51.88(7) . . ?
C8 Ce1 C6 51.88(7) 2 2 ?
C8 Ce1 C6 141.14(7) 2 . ?
C8 Ce1 C1 120.95(7) 2 . ?
C8 Ce1 C1 51.48(7) . . ?
C8 Ce1 C1 51.48(7) 2 2 ?
C8 Ce1 C1 120.95(7) . 2 ?
C3 Ce1 C3 101.82(9) . 2 ?
C6 Ce1 C4 110.57(7) . 2 ?
C6 Ce1 C4 49.50(7) . . ?
C6 Ce1 C4 110.57(7) 2 . ?
C6 Ce1 C4 49.50(7) 2 2 ?
C6 Ce1 C3 151.50(7) . 2 ?
C6 Ce1 C3 79.12(7) 2 2 ?
C6 Ce1 C3 151.50(7) 2 . ?
C6 Ce1 C3 79.11(7) . . ?
C6 Ce1 C6 113.67(9) . 2 ?
C6 Ce1 C1 159.37(7) 2 . ?
C6 Ce1 C1 57.75(6) 2 2 ?
C6 Ce1 C1 159.37(7) . 2 ?
C6 Ce1 C1 57.75(6) . . ?
C7 Ce1 C4 51.45(7) 2 2 ?
C7 Ce1 C4 127.15(7) 2 . ?
C7 Ce1 C4 51.45(7) . . ?
C7 Ce1 C4 127.15(7) . 2 ?
C7 Ce1 C8 148.20(7) . 2 ?
C7 Ce1 C8 148.20(7) 2 . ?
C7 Ce1 C8 32.92(7) . . ?
C7 Ce1 C8 32.92(7) 2 2 ?
C7 Ce1 C3 132.00(7) . 2 ?
C7 Ce1 C3 51.37(7) 2 2 ?
C7 Ce1 C3 132.00(7) 2 . ?
C7 Ce1 C3 51.37(7) . . ?
C7 Ce1 C6 144.78(7) 2 . ?
C7 Ce1 C6 31.15(6) 2 2 ?
C7 Ce1 C6 31.15(6) . . ?
C7 Ce1 C6 144.77(7) . 2 ?
C7 Ce1 C7 175.92(10) 2 . ?
C7 Ce1 C1 30.99(7) 2 2 ?
C7 Ce1 C1 152.06(7) 2 . ?
C7 Ce1 C1 152.06(7) . 2 ?
C7 Ce1 C1 30.99(7) . . ?
C1 Ce1 C4 78.88(7) . . ?
C1 Ce1 C4 113.16(7) . 2 ?
C1 Ce1 C4 113.15(7) 2 . ?
C1 Ce1 C4 78.88(7) 2 2 ?
C1 Ce1 C3 101.07(6) . 2 ?
C1 Ce1 C3 49.03(7) . . ?
C1 Ce1 C3 49.03(7) 2 2 ?
C1 Ce1 C3 101.07(6) 2 . ?
C1 Ce1 C1 136.85(9) . 2 ?
O1 K1 O1 86.82(11) . 2_655 ?
O1 K1 O2 59.75(7) . . ?
O1 K1 O2 76.20(8) . 2_655 ?
O1 K1 O2 76.20(8) 2_655 . ?
O1 K1 O2 59.75(7) 2_655 2_655 ?
O1 K1 O4 140.21(7) . . ?
O1 K1 O4 140.21(7) 2_655 2_655 ?
O1 K1 O4 84.42(7) . 2_655 ?
O1 K1 O4 84.42(7) 2_655 . ?
O2 K1 O2 118.54(12) . 2_655 ?
O2 K1 O4 129.62(7) . 2_655 ?
O2 K1 O4 129.62(7) 2_655 . ?
O2 K1 O4 80.47(8) . . ?
O2 K1 O4 80.47(8) 2_655 2_655 ?
O4 K1 O4 124.97(11) . 2_655 ?
O3 K1 O1 110.43(8) . . ?
O3 K1 O1 110.43(8) 2_655 2_655 ?
O3 K1 O1 140.01(7) 2_655 . ?
O3 K1 O1 140.01(7) . 2_655 ?
O3 K1 O2 82.00(8) 2_655 2_655 ?
O3 K1 O2 157.47(9) 2_655 . ?
O3 K1 O2 82.00(8) . . ?
O3 K1 O2 157.47(9) . 2_655 ?
O3 K1 O4 78.86(8) 2_655 . ?
O3 K1 O4 78.86(8) . 2_655 ?
O3 K1 O4 58.94(8) 2_655 2_655 ?
O3 K1 O4 58.94(8) . . ?
O3 K1 O3 79.73(12) . 2_655 ?
C34 O1 K1 117.62(19) . . ?
C33 O1 K1 120.3(2) . . ?
C33 O1 C34 111.2(3) . . ?
C35 O2 K1 114.56(19) . . ?
C35 O2 C36 111.5(3) . . ?
C36 O2 K1 117.8(2) . . ?
C40 O4 K1 119.4(2) . . ?
C40 O4 C39 112.4(3) . . ?
C39 O4 K1 108.9(2) . . ?
C37 O3 K1 119.9(3) . . ?
C38 O3 K1 122.1(2) . . ?
C38 O3 C37 113.2(4) . . ?
C10 C9 C1 121.9(2) . . ?
C14 C9 C10 117.6(2) . . ?
C14 C9 C1 120.4(2) . . ?
C21 C4 Ce1 119.92(15) . . ?
C8 C4 Ce1 64.39(12) . . ?
C8 C4 C21 130.1(2) . . ?
C5 C4 Ce1 80.20(13) . . ?
C5 C4 C21 124.2(2) . . ?
C5 C4 C8 105.7(2) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.8(2) . . ?
C11 C10 H10 119.6 . . ?
C22 C21 C4 120.4(2) . . ?
C22 C21 C26 117.7(2) . . ?
C26 C21 C4 121.9(2) . . ?
C4 C8 Ce1 84.86(13) . . ?
C4 C8 C3 137.6(2) . . ?
C3 C8 Ce1 85.28(13) . . ?
C7 C8 Ce1 73.07(13) . . ?
C7 C8 C4 108.07(19) . . ?
C7 C8 C3 108.2(2) . . ?
C28 C27 C6 121.5(2) . . ?
C28 C27 C32 117.6(2) . . ?
C32 C27 C6 120.9(2) . . ?
Ce1 C5 H5 126.8 . . ?
C4 C5 Ce1 71.44(12) . . ?
C4 C5 H5 124.0 . . ?
C6 C5 Ce1 69.44(13) . . ?
C6 C5 C4 112.1(2) . . ?
C6 C5 H5 124.0 . . ?
C8 C3 Ce1 64.05(12) . . ?
C8 C3 C15 128.9(2) . . ?
C15 C3 Ce1 128.26(15) . . ?
C2 C3 Ce1 79.57(13) . . ?
C2 C3 C8 106.0(2) . . ?
C2 C3 C15 124.4(2) . . ?
C20 C15 C3 121.8(2) . . ?
C16 C15 C3 120.4(2) . . ?
C16 C15 C20 117.7(2) . . ?
Ce1 C2 H2 124.0 . . ?
C3 C2 Ce1 72.25(12) . . ?
C3 C2 H2 123.9 . . ?
C3 C2 C1 112.2(2) . . ?
C1 C2 Ce1 71.39(12) . . ?
C1 C2 H2 123.9 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.7(3) . . ?
C23 C22 H22 119.6 . . ?
C15 C20 H20 119.6 . . ?
C19 C20 C15 120.9(3) . . ?
C19 C20 H20 119.6 . . ?
C27 C6 Ce1 114.07(15) . . ?
C5 C6 Ce1 82.12(13) . . ?
C5 C6 C27 124.5(2) . . ?
C5 C6 C7 106.0(2) . . ?
C7 C6 Ce1 65.60(12) . . ?
C7 C6 C27 129.4(2) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C21 C26 H26 119.2 . . ?
C25 C26 C21 121.5(2) . . ?
C25 C26 H26 119.2 . . ?
C8 C7 Ce1 74.01(13) . . ?
C8 C7 C1 107.85(19) . . ?
C6 C7 Ce1 83.25(13) . . ?
C6 C7 C8 108.1(2) . . ?
C6 C7 C1 137.1(2) . . ?
C1 C7 Ce1 84.84(13) . . ?
C9 C1 Ce1 131.44(15) . . ?
C2 C1 Ce1 80.09(12) . . ?
C2 C1 C9 122.7(2) . . ?
C2 C1 C7 105.7(2) . . ?
C7 C1 Ce1 64.17(12) . . ?
C7 C1 C9 130.1(2) . . ?
C9 C14 H14 119.3 . . ?
C13 C14 C9 121.3(3) . . ?
C13 C14 H14 119.3 . . ?
C27 C28 H28 119.2 . . ?
C29 C28 C27 121.5(2) . . ?
C29 C28 H28 119.2 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(3) . . ?
C24 C23 H23 119.7 . . ?
C20 C19 H19 119.8 . . ?
C20 C19 C18 120.4(3) . . ?
C18 C19 H19 119.8 . . ?
C27 C32 H32 119.5 . . ?
C31 C32 C27 120.9(3) . . ?
C31 C32 H32 119.5 . . ?
C14 C13 H13 119.8 . . ?
C12 C13 C14 120.3(3) . . ?
C12 C13 H13 119.8 . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.4(3) . . ?
C17 C16 H16 119.3 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 120.0(3) . . ?
C24 C25 H25 120.0 . . ?
C32 C31 H31 119.6 . . ?
C30 C31 C32 120.7(3) . . ?
C30 C31 H31 119.6 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.5(3) . . ?
C25 C24 H24 120.2 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 119.9(3) . . ?
C30 C29 H29 120.0 . . ?
C31 C30 C29 119.4(3) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C19 C18 H18 120.2 . . ?
C17 C18 C19 119.6(3) . . ?
C17 C18 H18 120.2 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.3(2) . . ?
C13 C12 H12 120.3 . . ?
O1 C34 H34A 109.9 . . ?
O1 C34 H34B 109.9 . . ?
O1 C34 C35 109.0(3) . . ?
H34A C34 H34B 108.3 . . ?
C35 C34 H34A 109.9 . . ?
C35 C34 H34B 109.9 . . ?
O4 C40 H40A 109.5 . . ?
O4 C40 H40B 109.5 . . ?
O4 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O2 C35 C34 110.2(3) . . ?
O2 C35 H35A 109.6 . . ?
O2 C35 H35B 109.6 . . ?
C34 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
O1 C33 H33A 109.5 . . ?
O1 C33 H33B 109.5 . . ?
O1 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O2 C36 H36A 109.5 . . ?
O2 C36 H36B 109.5 . . ?
O2 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O3 C37 H37A 109.5 . . ?
O3 C37 H37B 109.5 . . ?
O3 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O4 C39 H39A 109.6 . . ?
O4 C39 H39B 109.6 . . ?
O4 C39 C38 110.2(4) . . ?
H39A C39 H39B 108.1 . . ?
C38 C39 H39A 109.6 . . ?
C38 C39 H39B 109.6 . . ?
O3 C38 C39 110.9(3) . . ?
O3 C38 H38A 109.5 . . ?
O3 C38 H38B 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 C4 C21 C22 -143.9(2) . . . . ?
Ce1 C4 C21 C26 33.8(3) . . . . ?
Ce1 C4 C8 C3 -77.2(3) . . . . ?
Ce1 C4 C8 C7 70.31(15) . . . . ?
Ce1 C4 C5 C6 -57.59(17) . . . . ?
Ce1 C8 C3 C15 -119.5(2) . . . . ?
Ce1 C8 C3 C2 69.55(16) . . . . ?
Ce1 C8 C7 C6 77.16(16) . . . . ?
Ce1 C8 C7 C1 -79.01(16) . . . . ?
Ce1 C5 C6 C27 113.9(2) . . . . ?
Ce1 C5 C6 C7 -61.74(15) . . . . ?
Ce1 C3 C15 C20 76.5(3) . . . . ?
Ce1 C3 C15 C16 -106.7(2) . . . . ?
Ce1 C3 C2 C1 60.47(16) . . . . ?
Ce1 C2 C1 C9 -133.4(2) . . . . ?
Ce1 C2 C1 C7 59.44(14) . . . . ?
Ce1 C6 C7 C8 -70.70(15) . . . . ?
Ce1 C6 C7 C1 74.9(3) . . . . ?
Ce1 C7 C1 C9 123.6(2) . . . . ?
Ce1 C7 C1 C2 -70.47(16) . . . . ?
K1 O1 C34 C35 48.2(3) . . . . ?
K1 O2 C35 C34 44.9(4) . . . . ?
K1 O4 C39 C38 56.9(4) . . . . ?
K1 O3 C38 C39 28.3(6) . . . . ?
O1 C34 C35 O2 -61.3(4) . . . . ?
O4 C39 C38 O3 -58.2(6) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
C9 C14 C13 C12 0.4(4) . . . . ?
C4 C21 C22 C23 178.7(3) . . . . ?
C4 C21 C26 C25 -177.7(2) . . . . ?
C4 C8 C3 Ce1 77.1(3) . . . . ?
C4 C8 C3 C15 -42.4(4) . . . . ?
C4 C8 C3 C2 146.6(3) . . . . ?
C4 C8 C7 Ce1 -78.59(16) . . . . ?
C4 C8 C7 C6 -1.4(3) . . . . ?
C4 C8 C7 C1 -157.60(19) . . . . ?
C4 C5 C6 Ce1 58.73(17) . . . . ?
C4 C5 C6 C27 172.6(2) . . . . ?
C4 C5 C6 C7 -3.0(3) . . . . ?
C10 C9 C1 Ce1 -69.0(3) . . . . ?
C10 C9 C1 C2 38.1(3) . . . . ?
C10 C9 C1 C7 -158.1(2) . . . . ?
C10 C9 C14 C13 -0.6(4) . . . . ?
C10 C11 C12 C13 -0.4(4) . . . . ?
C21 C4 C8 Ce1 108.6(2) . . . . ?
C21 C4 C8 C3 31.4(4) . . . . ?
C21 C4 C8 C7 178.9(2) . . . . ?
C21 C4 C5 Ce1 -119.6(2) . . . . ?
C21 C4 C5 C6 -177.2(2) . . . . ?
C21 C22 C23 C24 -1.1(5) . . . . ?
C21 C26 C25 C24 -1.0(4) . . . . ?
C8 C4 C21 C22 135.8(3) . . . . ?
C8 C4 C21 C26 -46.6(4) . . . . ?
C8 C4 C5 Ce1 59.72(14) . . . . ?
C8 C4 C5 C6 2.1(3) . . . . ?
C8 C3 C15 C20 162.0(2) . . . . ?
C8 C3 C15 C16 -21.3(4) . . . . ?
C8 C3 C2 Ce1 -58.94(14) . . . . ?
C8 C3 C2 C1 1.5(3) . . . . ?
C8 C7 C1 Ce1 71.36(15) . . . . ?
C8 C7 C1 C9 -165.0(2) . . . . ?
C8 C7 C1 C2 0.9(2) . . . . ?
C27 C6 C7 Ce1 -102.0(2) . . . . ?
C27 C6 C7 C8 -172.7(2) . . . . ?
C27 C6 C7 C1 -27.0(4) . . . . ?
C27 C28 C29 C30 1.0(4) . . . . ?
C27 C32 C31 C30 1.2(4) . . . . ?
C5 C4 C21 C22 -45.0(3) . . . . ?
C5 C4 C21 C26 132.6(3) . . . . ?
C5 C4 C8 Ce1 -70.68(16) . . . . ?
C5 C4 C8 C3 -147.9(3) . . . . ?
C5 C4 C8 C7 -0.4(2) . . . . ?
C5 C6 C7 Ce1 73.35(16) . . . . ?
C5 C6 C7 C8 2.7(3) . . . . ?
C5 C6 C7 C1 148.3(3) . . . . ?
C3 C8 C7 Ce1 79.02(16) . . . . ?
C3 C8 C7 C6 156.18(19) . . . . ?
C3 C8 C7 C1 0.0(2) . . . . ?
C3 C15 C20 C19 177.0(2) . . . . ?
C3 C15 C16 C17 -177.4(3) . . . . ?
C3 C2 C1 Ce1 -60.97(17) . . . . ?
C3 C2 C1 C9 165.7(2) . . . . ?
C3 C2 C1 C7 -1.5(3) . . . . ?
C15 C3 C2 Ce1 129.6(2) . . . . ?
C15 C3 C2 C1 -170.0(2) . . . . ?
C15 C20 C19 C18 0.4(4) . . . . ?
C15 C16 C17 C18 0.3(5) . . . . ?
C2 C3 C15 C20 -28.5(3) . . . . ?
C2 C3 C15 C16 148.2(2) . . . . ?
C22 C21 C26 C25 0.0(4) . . . . ?
C22 C23 C24 C25 0.2(5) . . . . ?
C20 C15 C16 C17 -0.6(4) . . . . ?
C20 C19 C18 C17 -0.7(5) . . . . ?
C6 C27 C28 C29 177.3(2) . . . . ?
C6 C27 C32 C31 -178.5(2) . . . . ?
C6 C7 C1 Ce1 -74.3(3) . . . . ?
C6 C7 C1 C9 49.3(4) . . . . ?
C6 C7 C1 C2 -144.8(3) . . . . ?
C26 C21 C22 C23 1.0(4) . . . . ?
C26 C25 C24 C23 0.8(5) . . . . ?
C7 C8 C3 Ce1 -70.45(15) . . . . ?
C7 C8 C3 C15 170.1(2) . . . . ?
C7 C8 C3 C2 -0.9(2) . . . . ?
C1 C9 C10 C11 -176.1(2) . . . . ?
C1 C9 C14 C13 175.9(2) . . . . ?
C14 C9 C10 C11 0.4(3) . . . . ?
C14 C9 C1 Ce1 114.5(2) . . . . ?
C14 C9 C1 C2 -138.3(2) . . . . ?
C14 C9 C1 C7 25.5(4) . . . . ?
C14 C13 C12 C11 0.1(4) . . . . ?
C28 C27 C6 Ce1 -46.3(3) . . . . ?
C28 C27 C6 C5 -143.4(2) . . . . ?
C28 C27 C6 C7 31.1(4) . . . . ?
C28 C27 C32 C31 -1.6(4) . . . . ?
C28 C29 C30 C31 -1.4(4) . . . . ?
C32 C27 C6 Ce1 130.5(2) . . . . ?
C32 C27 C6 C5 33.3(3) . . . . ?
C32 C27 C6 C7 -152.1(2) . . . . ?
C32 C27 C28 C29 0.5(4) . . . . ?
C32 C31 C30 C29 0.3(4) . . . . ?
C16 C15 C20 C19 0.2(4) . . . . ?
C16 C17 C18 C19 0.4(5) . . . . ?
C40 O4 C39 C38 -168.5(4) . . . . ?
C33 O1 C34 C35 -167.4(3) . . . . ?
C36 O2 C35 C34 -178.1(3) . . . . ?
C37 O3 C38 C39 -176.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.485
_oxdiff_exptl_absorpt_empirical_full_min 0.741
####################################################################### 
# 
# 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_pla23115_refinalized
_database_code_depnum_ccdc_archive 'CCDC 2357823'
loop_
_audit_author_name
_audit_author_address
'Polly Arnold'
;University of California, Berkeley, and Lawrence Berkeley National Laboratory and University of Bath
United States of America
;
_audit_update_record             
;
2024-05-23 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
_audit_creation_date             2023-09-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H44 Tb, C16 H40 K O8'
_chemical_formula_sum            'C80 H84 K O8 Tb'
_chemical_formula_weight         1371.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Tb C80 H64 K O8'
_chemical_oxdiff_usercomment     NJK-07-073
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   15.62410(10)
_cell_length_b                   10.22140(10)
_cell_length_c                   21.5624(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.6430(10)
_cell_angle_gamma                90
_cell_volume                     3432.22(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    48670
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      79.2060
_cell_measurement_theta_min      3.3590
_shelx_estimated_absorpt_T_max   0.752
_shelx_estimated_absorpt_T_min   0.393
_exptl_absorpt_coefficient_mu    6.047
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.676
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1424
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 -2 0.0078
1 0 2 0.0438
-1 2 0 0.0783
1 -2 0 0.0941
-1 -1 1 0.0574
1 -2 -2 0.1014
1 1 -1 0.1101
-1 0 1 0.0069
1 0 0 0.0475
-1 0 0 0.0019
-1 0 2 0.0118

_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9980 -0.0043 -1.9990 -0.1622 -0.0696 -0.0372
0.9980 0.0043 1.9990 0.1622 0.0696 0.0372
-0.9922 1.9953 -0.0055 -0.1058 -0.0625 0.2915
0.9922 -1.9953 0.0055 0.1058 0.0625 -0.2915
-1.0014 -0.9971 1.0030 0.0800 -0.1239 -0.1212
0.9924 -1.9988 -1.9938 -0.0293 0.0878 -0.3317
1.0014 0.9971 -1.0030 -0.0800 0.1239 0.1212
-0.9984 0.0009 1.0000 0.0406 -0.1076 0.0231
0.9983 0.0008 -0.0003 0.0270 0.0950 -0.0030
-0.9983 -0.0008 0.0003 -0.0270 -0.0950 0.0030
-0.9985 0.0027 1.9997 0.1082 -0.1203 0.0431

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            82493
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.191
_diffrn_reflns_theta_min         3.367
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -76.00 -44.00   0.50    1.04    --  -47.94 103.00-139.00   64
  2  ω    -37.00   4.00   0.50    1.04    --  -47.94 103.00-139.00   82
  3  ω    -73.00 -47.00   0.50    4.14    --  -91.75 103.00-139.00   52
  4  ω    118.00 143.00   0.50    4.14    --  113.25 103.00-139.00   50
  5  ω     81.00 107.00   0.50    4.14    --  113.25-103.00 118.00   52
  6  ω     43.00  72.00   0.50    4.14    --  113.25-103.00 118.00   58
  7  ω    -18.00   8.00   0.50    1.04    --   10.00  88.00  46.51   52
  8  ω    -14.00  12.00   0.50    1.04    --   10.00  80.00 165.83   52
  9  ω    -16.00   9.00   0.50    1.04    --   10.00  84.00  92.75   50
 10  ω    -17.00   8.00   0.50    1.04    --   10.00  86.00 -49.47   50
 11  ω     -1.00  24.00   0.50    1.04    --   18.00  67.00-114.64   50
 12  ω      6.00  31.00   0.50    1.04    --   22.00  61.00 -72.88   50
 13  ω     13.00  40.00   0.50    1.04    --   26.00  55.00  -7.68   54
 14  ω     17.00  42.00   0.50    1.04    --   30.00  55.00-144.27   50
 15  ω     18.00  44.00   0.50    1.04    --   30.00  53.00-108.01   52
 16  ω    -55.00 -29.00   0.50    1.04    --  -42.00 -49.00  87.36   52
 17  ω    -10.00  27.00   0.50    1.04    --  -47.94  19.00   0.00   74
 18  ω     -8.00  23.00   0.50    1.04    --  -47.94  19.00 120.00   62
 19  ω    -16.00  25.00   0.50    1.04    --  -47.94  19.00-120.00   82
 20  ω    -22.00   7.00   0.50    1.04    --   47.94 -19.00-180.00   58
 21  ω    -21.00  34.00   0.50    1.04    --   47.94 -37.00-150.00  110
 22  ω     20.00  80.00   0.50    1.04    --   47.94-103.00 118.00  120
 23  ω   -159.00-126.00   0.50    4.14    --  -91.75 -61.00-150.00   66
 24  ω   -163.00-112.00   0.50    4.14    --  -91.75 -77.00 -30.00  102
 25  ω   -157.00-118.00   0.50    4.14    --  -91.75 -61.00-120.00   78
 26  ω    -51.00 -21.00   0.50    4.14    --  -91.75  45.00   0.00   60
 27  ω   -147.00-122.00   0.50    4.14    --  -91.75-103.00 118.00   50
 28  ω    -51.00 -26.00   0.50    4.14    --  -91.75  45.00-180.00   50
 29  ω     81.00 106.00   0.50    4.14    --  113.25 -94.00 -30.00   50
 30  ω    149.00 175.00   0.50    4.14    --  113.25  61.00 -90.00   52
 31  ω     42.00  67.00   0.50    4.14    --  113.25 -61.00 -90.00   50
 32  ω     45.00 110.00   0.50    4.14    --  113.25-125.00 120.00  130
 33  ω     45.00  70.00   0.50    4.14    --  113.25 -61.00-150.00   50
 34  ω     42.00  75.00   0.50    4.14    --  113.25 -94.00 -30.00   66
 35  ω     44.00  70.00   0.50    4.14    --  113.25 -77.00 -30.00   52
 36  ω    108.00 133.00   0.50    4.14    --  113.25  30.00  30.00   50
 37  ω    102.00 149.00   0.50    4.14    --  113.25 125.00 -90.00   94
 38  ω    109.00 146.00   0.50    4.14    --  113.25  61.00 -90.00   74
 39  ω    137.00 163.00   0.50    4.14    --  113.25  15.00   0.00   52
 40  ω    111.00 137.00   0.50    4.14    --  113.25  77.00 -90.00   52
 41  ω     68.00 108.00   0.50    4.14    --  113.25-125.00  90.00   80
 42  ω     96.00 131.00   0.50    4.14    --  113.25 125.00 -30.00   70
 43  ω    102.00 132.00   0.50    4.14    --  113.25  15.00   0.00   60
 44  ω     88.00 114.00   0.50    4.14    --  113.25 -79.00 142.85   52
 45  ω     58.00  84.00   0.50    4.14    --  113.25-125.00-150.00   52
 46  ω     44.00  69.00   0.50    4.14    --  113.25 -61.00  30.00   50
 47  ω     63.00 108.00   0.50    4.14    --  113.25-125.00-180.00   90
 48  ω     74.00 105.00   0.50    4.14    --  113.25 -94.00   0.00   62
 49  ω    140.00 166.00   0.50    4.14    --  113.25 125.00-180.00   52
 50  ω    139.00 165.00   0.50    4.14    --  113.25  30.00 -90.00   52
 51  ω     61.00  91.00   0.50    4.14    --  113.25 -94.00 120.00   60
 52  ω    134.00 167.00   0.50    4.14    --  113.25  15.00 120.00   66
 53  ω     42.00  67.00   0.50    4.14    --  113.25 -61.00 -60.00   50
 54  ω    145.00 170.00   0.50    4.14    --  113.25 125.00 -30.00   50
 55  ω     47.00  75.00   0.50    4.14    --  113.25 -94.00 -60.00   56
 56  ω     79.00 106.00   0.50    4.14    --  113.25 -94.00 -60.00   54
 57  ω     44.00  69.00   0.50    4.14    --  113.25 -77.00 150.00   50
 58  ω     45.00  71.00   0.50    4.14    --  113.25 -94.00   0.00   52
 59  ω    128.00 177.00   0.50    4.14    --  113.25  77.00 120.00   98
 60  ω     50.00  75.00   0.50    4.14    --  113.25 -77.00  30.00   50
 61  ω    101.00 133.00   0.50    4.14    --  113.25 -77.00  30.00   64
 62  ω     56.00 106.00   0.50    4.14    --  113.25-125.00  30.00  100
 63  ω    131.00 171.00   0.50    4.14    --  113.25 125.00 -60.00   80
 64  ω     45.00  70.00   0.50    4.14    --  113.25 -61.00-120.00   50
 65  ω     66.00 118.00   0.50    4.14    --  113.25 -83.00-141.43  104
 66  ω     76.00 102.00   0.50    4.14    --  113.25 -77.00 -30.00   52
 67  ω    102.00 144.00   0.50    4.14    --  113.25  45.00  30.00   84
 68  ω     95.00 161.00   0.50    4.14    --  113.25 125.00  60.00  132
 69  ω     44.00  69.00   0.50    4.14    --  113.25 -61.00   0.00   50
 70  ω    148.00 173.00   0.50    4.14    --  113.25  30.00-150.00   50
 71  ω     65.00 105.00   0.50    4.14    --  113.25 -94.00 -90.00   80
 72  ω    122.00 172.00   0.50    4.14    --  113.25  77.00  30.00  100
 73  ω    121.00 146.00   0.50    4.14    --  113.25  45.00 -60.00   50
 74  ω    141.00 167.00   0.50    4.14    --  113.25  61.00 150.00   52
 75  ω    109.00 134.00   0.50    4.14    --  113.25  61.00 150.00   50
 76  ω     44.00  71.00   0.50    4.14    --  113.25 -61.00  90.00   54
 77  ω     43.00  70.00   0.50    4.14    --  113.25 -61.00 120.00   54
 78  ω    135.00 172.00   0.50    4.14    --  113.25  61.00   0.00   74
 79  ω     64.00  90.00   0.50    4.14    --  113.25 -77.00 120.00   52
 80  ω    103.00 132.00   0.50    4.14    --  113.25 -77.00 120.00   58
 81  ω    102.00 143.00   0.50    4.14    --  113.25  45.00  60.00   82
 82  ω    109.00 138.00   0.50    4.14    --  113.25  30.00-150.00   58
 83  ω    110.00 141.00   0.50    4.14    --  113.25  61.00-120.00   62
 84  ω     50.00  76.00   0.50    4.14    --  113.25 -94.00  90.00   52
 85  ω     80.00 106.00   0.50    4.14    --  113.25 -94.00 150.00   52
 86  ω     42.00  68.00   0.50    4.14    --  113.25 -94.00 150.00   52
 87  ω    104.00 130.00   0.50    4.14    --  113.25  30.00 120.00   52
 88  ω    147.00 173.00   0.50    4.14    --  113.25  30.00 120.00   52
 89  ω     53.00 106.00   0.50    4.14    --  113.25 -94.00-150.00  106
 90  ω     96.00 158.00   0.50    4.14    --  113.25 125.00 120.00  124
 91  ω     56.00  82.00   0.50    4.14    --  113.25 -94.00-120.00   52
 92  ω    111.00 174.00   0.50    4.14    --  113.25  77.00-120.00  126
 93  ω    141.00 167.00   0.50    4.14    --  113.25  61.00-180.00   52
 94  ω    106.00 178.00   0.50    4.14    --  113.25  61.00  60.00  144
 95  ω     58.00 101.00   0.50    4.14    --  113.25 -94.00  30.00   86
 96  ω     95.00 122.00   0.50    4.14    --  113.25 -77.00-120.00   54
 97  ω     81.00 106.00   0.50    4.14    --  113.25 -94.00  60.00   50
 98  ω    102.00 131.00   0.50    4.14    --  113.25  45.00 -30.00   58
 99  ω     67.00  93.00   0.50    4.14    --  113.25-125.00-120.00   52
100  ω     80.00 110.00   0.50    4.14    --  113.25-125.00   0.00   60
101  ω     42.00  70.00   0.50    4.14    --  113.25 -61.00-180.00   56
102  ω    147.00 176.00   0.50    4.14    --  113.25  30.00  30.00   58
103  ω    109.00 146.00   0.50    4.14    --  113.25  61.00-150.00   74
104  ω    133.00 170.00   0.50    4.14    --  113.25  15.00-180.00   74
105  ω    131.00 157.00   0.50    4.14    --  113.25  15.00  90.00   52
106  ω    115.00 141.00   0.50    4.14    --  113.25  45.00-120.00   52
107  ω    108.00 134.00   0.50    4.14    --  113.25  30.00-120.00   52
108  ω    134.00 160.00   0.50    4.14    --  113.25  30.00 150.00   52
109  ω     44.00  70.00   0.50    4.14    --  113.25 -61.00 150.00   52
110  ω    100.00 135.00   0.50    4.14    --  113.25 -76.00 -33.43   70
111  ω     42.00  68.00   0.50    4.14    --  113.25 -61.00 -30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0271346000
_diffrn_orient_matrix_UB_12      -0.0393642000
_diffrn_orient_matrix_UB_13      0.0676906000
_diffrn_orient_matrix_UB_21      0.0951044000
_diffrn_orient_matrix_UB_22      0.0159536000
_diffrn_orient_matrix_UB_23      -0.0126746000
_diffrn_orient_matrix_UB_31      -0.0031014000
_diffrn_orient_matrix_UB_32      0.1446083000
_diffrn_orient_matrix_UB_33      0.0198260000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7273
_reflns_number_total             7466
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         7466
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0386P)²+3.4342P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0827
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C34(H34A,H34B), C39(H39A,H39B), C38(H38A,H38B)
2.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C2(H2), C32(H32), C26(H26), C5(H5), C22(H22), C28(H28), C16(H16),
 C10(H10), C11(H11), C23(H23), C31(H31), C25(H25), C19(H19), C24(H24), C14(H14),
  C17(H17), C18(H18), C29(H29), C13(H13), C30(H30), C12(H12)
2.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C36(H36A,H36B,H36C), C33(H33A,H33B,H33C), C37(H37A,H37B,
 H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.750000 0.58371(2) 0.750000 0.01918(6) Uani 1 2 d S T P . .
K1 K 0.250000 1.07838(7) 0.750000 0.03054(14) Uani 1 2 d S T P . .
O1 O 0.33844(14) 1.2223(3) 0.66019(10) 0.0573(6) Uani 1 1 d . . . . .
O4 O 0.18659(15) 0.9436(2) 0.63573(11) 0.0543(5) Uani 1 1 d . . . . .
O2 O 0.36451(15) 1.2714(2) 0.78786(10) 0.0524(5) Uani 1 1 d . . . . .
O3 O 0.33813(14) 0.8735(3) 0.70409(12) 0.0590(6) Uani 1 1 d . . . . .
C21 C 0.61760(14) 0.3373(2) 0.81592(10) 0.0240(4) Uani 1 1 d . . . . .
C1 C 0.62545(13) 0.7538(2) 0.70252(10) 0.0219(4) Uani 1 1 d . . . . .
C7 C 0.60477(13) 0.6153(2) 0.69924(10) 0.0219(4) Uani 1 1 d . . . . .
C27 C 0.63953(14) 0.4962(2) 0.59459(10) 0.0239(4) Uani 1 1 d . . . . .
C6 C 0.62662(13) 0.5042(2) 0.66147(10) 0.0227(4) Uani 1 1 d . . . . .
C20 C 0.63363(15) 0.7876(2) 0.90855(10) 0.0256(4) Uani 1 1 d . . . . .
H20 H 0.678777 0.838552 0.894048 0.031 Uiso 1 1 calc R U . . .
C15 C 0.59149(14) 0.6951(2) 0.86894(10) 0.0231(4) Uani 1 1 d . . . . .
C2 C 0.63027(13) 0.78738(19) 0.76578(10) 0.0212(4) Uani 1 1 d . . . . .
H2 H 0.643933 0.872574 0.781159 0.025 Uiso 1 1 calc R U . . .
C32 C 0.60013(17) 0.3963(2) 0.55780(11) 0.0308(5) Uani 1 1 d . . . . .
H32 H 0.564008 0.334995 0.576092 0.037 Uiso 1 1 calc R U . . .
C9 C 0.62756(13) 0.8477(2) 0.65172(10) 0.0229(4) Uani 1 1 d . . . . .
C26 C 0.64594(15) 0.3770(2) 0.87634(11) 0.0267(4) Uani 1 1 d . . . . .
H26 H 0.662191 0.465616 0.883598 0.032 Uiso 1 1 calc R U . . .
C5 C 0.62902(14) 0.3941(2) 0.70169(11) 0.0242(4) Uani 1 1 d . . . . .
H5 H 0.639682 0.307114 0.688801 0.029 Uiso 1 1 calc R U . . .
C4 C 0.61362(14) 0.42930(19) 0.76331(10) 0.0228(4) Uani 1 1 d . . . . .
C22 C 0.59519(15) 0.2057(2) 0.80701(12) 0.0291(5) Uani 1 1 d . . . . .
H22 H 0.577197 0.175580 0.766356 0.035 Uiso 1 1 calc R U . . .
C28 C 0.69299(16) 0.5831(2) 0.56582(11) 0.0277(5) Uani 1 1 d . . . . .
H28 H 0.720363 0.651733 0.589634 0.033 Uiso 1 1 calc R U . . .
C16 C 0.52488(15) 0.6228(2) 0.89184(11) 0.0291(5) Uani 1 1 d . . . . .
H16 H 0.495256 0.559664 0.865882 0.035 Uiso 1 1 calc R U . . .
C8 C 0.59635(13) 0.56870(19) 0.76207(10) 0.0212(4) Uani 1 1 d . . . . .
C3 C 0.61235(13) 0.67923(19) 0.80438(10) 0.0218(4) Uani 1 1 d . . . . .
C10 C 0.67111(14) 0.9681(2) 0.65928(11) 0.0262(4) Uani 1 1 d . . . . .
H10 H 0.702161 0.987715 0.697868 0.031 Uiso 1 1 calc R U . . .
C11 C 0.66929(17) 1.0586(2) 0.61109(12) 0.0326(5) Uani 1 1 d . . . . .
H11 H 0.698902 1.139342 0.617074 0.039 Uiso 1 1 calc R U . . .
C23 C 0.59877(17) 0.1184(2) 0.85646(13) 0.0344(5) Uani 1 1 d . . . . .
H23 H 0.582225 0.029882 0.849443 0.041 Uiso 1 1 calc R U . . .
C31 C 0.61326(19) 0.3858(2) 0.49495(12) 0.0375(6) Uani 1 1 d . . . . .
H31 H 0.585437 0.318351 0.470629 0.045 Uiso 1 1 calc R U . . .
C25 C 0.65078(17) 0.2894(2) 0.92593(11) 0.0328(5) Uani 1 1 d . . . . .
H25 H 0.670733 0.318275 0.966421 0.039 Uiso 1 1 calc R U . . .
C19 C 0.61016(16) 0.8056(2) 0.96882(11) 0.0305(5) Uani 1 1 d . . . . .
H19 H 0.639739 0.868120 0.995169 0.037 Uiso 1 1 calc R U . . .
C24 C 0.62642(18) 0.1597(2) 0.91623(12) 0.0361(6) Uani 1 1 d . . . . .
H24 H 0.628638 0.099962 0.950061 0.043 Uiso 1 1 calc R U . . .
C14 C 0.58190(16) 0.8237(2) 0.59439(11) 0.0299(5) Uani 1 1 d . . . . .
H14 H 0.551259 0.743839 0.588231 0.036 Uiso 1 1 calc R U . . .
C17 C 0.50130(16) 0.6420(2) 0.95209(12) 0.0340(5) Uani 1 1 d . . . . .
H17 H 0.455660 0.592292 0.966720 0.041 Uiso 1 1 calc R U . . .
C18 C 0.54394(17) 0.7330(2) 0.99080(11) 0.0350(5) Uani 1 1 d . . . . .
H18 H 0.528027 0.745669 1.031979 0.042 Uiso 1 1 calc R U . . .
C29 C 0.70700(19) 0.5716(2) 0.50328(12) 0.0350(5) Uani 1 1 d . . . . .
H29 H 0.744214 0.631149 0.484935 0.042 Uiso 1 1 calc R U . . .
C13 C 0.5804(2) 0.9143(2) 0.54622(12) 0.0405(6) Uani 1 1 d . . . . .
H13 H 0.549117 0.895780 0.507603 0.049 Uiso 1 1 calc R U . . .
C30 C 0.6667(2) 0.4731(3) 0.46757(12) 0.0402(6) Uani 1 1 d . . . . .
H30 H 0.675589 0.465567 0.424656 0.048 Uiso 1 1 calc R U . . .
C12 C 0.6246(2) 1.0318(3) 0.55435(13) 0.0421(6) Uani 1 1 d . . . . .
H12 H 0.624169 1.093345 0.521294 0.051 Uiso 1 1 calc R U . . .
C40 C 0.1005(2) 0.9531(4) 0.61203(17) 0.0570(8) Uani 1 1 d . . . . .
H40A H 0.064967 0.896158 0.636027 0.085 Uiso 1 1 calc R U . . .
H40B H 0.095232 0.925967 0.568297 0.085 Uiso 1 1 calc R U . . .
H40C H 0.081022 1.043841 0.615222 0.085 Uiso 1 1 calc R U . . .
C35 C 0.3862(2) 1.3655(3) 0.74316(17) 0.0563(9) Uani 1 1 d . . . . .
H35A H 0.435464 1.418792 0.760331 0.068 Uiso 1 1 calc R U . . .
H35B H 0.336901 1.424740 0.733032 0.068 Uiso 1 1 calc R U . . .
C34 C 0.4089(2) 1.2969(4) 0.68603(17) 0.0611(9) Uani 1 1 d . . . . .
H34A H 0.425541 1.361795 0.655144 0.073 Uiso 1 1 calc R U . . .
H34B H 0.458568 1.238473 0.696313 0.073 Uiso 1 1 calc R U . . .
C36 C 0.3619(3) 1.3278(4) 0.84717(17) 0.0656(10) Uani 1 1 d . . . . .
H36A H 0.322432 1.402442 0.844659 0.098 Uiso 1 1 calc R U . . .
H36B H 0.419532 1.357596 0.862127 0.098 Uiso 1 1 calc R U . . .
H36C H 0.341955 1.262606 0.876063 0.098 Uiso 1 1 calc R U . . .
C33 C 0.3576(3) 1.1585(5) 0.60468(17) 0.0708(11) Uani 1 1 d . . . . .
H33A H 0.405997 1.098631 0.613655 0.106 Uiso 1 1 calc R U . . .
H33B H 0.372733 1.223791 0.574139 0.106 Uiso 1 1 calc R U . . .
H33C H 0.307271 1.108918 0.587847 0.106 Uiso 1 1 calc R U . . .
C39 C 0.2159(3) 0.8126(4) 0.6381(2) 0.0709(11) Uani 1 1 d . . . . .
H39A H 0.197937 0.768108 0.598332 0.085 Uiso 1 1 calc R U . . .
H39B H 0.189863 0.765460 0.671978 0.085 Uiso 1 1 calc R U . . .
C37 C 0.4281(2) 0.8651(5) 0.7186(2) 0.0766(12) Uani 1 1 d . . . . .
H37A H 0.457911 0.898855 0.683730 0.115 Uiso 1 1 calc R U . . .
H37B H 0.444255 0.773524 0.726304 0.115 Uiso 1 1 calc R U . . .
H37C H 0.444188 0.917035 0.755972 0.115 Uiso 1 1 calc R U . . .
C38 C 0.3114(3) 0.8091(5) 0.6491(2) 0.0807(13) Uani 1 1 d . . . . .
H38A H 0.331195 0.717108 0.651466 0.097 Uiso 1 1 calc R U . . .
H38B H 0.337410 0.851528 0.613819 0.097 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
Tb1 C1 2.745(2) . ?
Tb1 C1 2.745(2) 2_656 ?
Tb1 C7 2.460(2) . ?
Tb1 C7 2.460(2) 2_656 ?
Tb1 C6 2.725(2) . ?
Tb1 C6 2.725(2) 2_656 ?
Tb1 C4 2.686(2) 2_656 ?
Tb1 C4 2.686(2) . ?
Tb1 C8 2.440(2) 2_656 ?
Tb1 C8 2.440(2) . ?
Tb1 C3 2.713(2) 2_656 ?
Tb1 C3 2.713(2) . ?
K1 O1 2.874(2) 2_556 ?
K1 O1 2.874(2) . ?
K1 O4 2.925(2) . ?
K1 O4 2.925(2) 2_556 ?
K1 O2 2.743(2) . ?
K1 O2 2.743(2) 2_556 ?
K1 O3 2.735(2) . ?
K1 O3 2.735(2) 2_556 ?
O1 C34 1.415(4) . ?
O1 C33 1.416(4) . ?
O4 C40 1.404(4) . ?
O4 C39 1.415(4) . ?
O2 C35 1.422(4) . ?
O2 C36 1.407(4) . ?
O3 C37 1.417(4) . ?
O3 C38 1.391(5) . ?
C21 C26 1.402(3) . ?
C21 C4 1.471(3) . ?
C21 C22 1.399(3) . ?
C1 C7 1.453(3) . ?
C1 C2 1.402(3) . ?
C1 C9 1.459(3) . ?
C7 C6 1.455(3) . ?
C7 C8 1.452(3) . ?
C27 C6 1.475(3) . ?
C27 C32 1.404(3) . ?
C27 C28 1.399(3) . ?
C6 C5 1.419(3) . ?
C20 H20 0.9500 . ?
C20 C15 1.402(3) . ?
C20 C19 1.391(3) . ?
C15 C16 1.399(3) . ?
C15 C3 1.464(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.425(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.391(4) . ?
C9 C10 1.409(3) . ?
C9 C14 1.398(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.392(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.416(3) . ?
C4 C8 1.450(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(3) . ?
C8 C3 1.461(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(4) . ?
C31 H31 0.9500 . ?
C31 C30 1.386(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.390(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.387(4) . ?
C24 H24 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.391(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(4) . ?
C18 H18 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.387(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.390(4) . ?
C30 H30 0.9500 . ?
C12 H12 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C34 1.485(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C38 1.493(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Tb1 C1 101.39(9) 2_656 . ?
C7 Tb1 C1 133.10(7) . 2_656 ?
C7 Tb1 C1 31.81(6) . . ?
C7 Tb1 C1 31.81(6) 2_656 2_656 ?
C7 Tb1 C1 133.10(7) 2_656 . ?
C7 Tb1 C7 164.90(9) . 2_656 ?
C7 Tb1 C6 157.79(7) . 2_656 ?
C7 Tb1 C6 32.07(6) . . ?
C7 Tb1 C6 157.79(7) 2_656 . ?
C7 Tb1 C6 32.07(6) 2_656 2_656 ?
C7 Tb1 C4 54.08(7) . . ?
C7 Tb1 C4 137.82(7) . 2_656 ?
C7 Tb1 C4 137.82(7) 2_656 . ?
C7 Tb1 C4 54.08(7) 2_656 2_656 ?
C7 Tb1 C3 119.69(7) . 2_656 ?
C7 Tb1 C3 119.70(7) 2_656 . ?
C7 Tb1 C3 53.85(7) 2_656 2_656 ?
C7 Tb1 C3 53.85(7) . . ?
C6 Tb1 C1 152.89(6) . 2_656 ?
C6 Tb1 C1 152.89(6) 2_656 . ?
C6 Tb1 C1 59.20(6) . . ?
C6 Tb1 C1 59.20(6) 2_656 2_656 ?
C6 Tb1 C6 145.28(9) . 2_656 ?
C4 Tb1 C1 82.39(6) 2_656 2_656 ?
C4 Tb1 C1 151.28(6) 2_656 . ?
C4 Tb1 C1 82.39(6) . . ?
C4 Tb1 C1 151.28(6) . 2_656 ?
C4 Tb1 C6 105.79(6) . 2_656 ?
C4 Tb1 C6 105.79(6) 2_656 . ?
C4 Tb1 C6 51.47(6) 2_656 2_656 ?
C4 Tb1 C6 51.47(6) . . ?
C4 Tb1 C4 108.01(9) . 2_656 ?
C4 Tb1 C3 157.09(6) . 2_656 ?
C4 Tb1 C3 60.12(6) 2_656 2_656 ?
C4 Tb1 C3 60.12(6) . . ?
C4 Tb1 C3 157.09(6) 2_656 . ?
C8 Tb1 C1 132.36(6) . 2_656 ?
C8 Tb1 C1 53.55(6) . . ?
C8 Tb1 C1 132.36(6) 2_656 . ?
C8 Tb1 C1 53.55(6) 2_656 2_656 ?
C8 Tb1 C7 34.48(7) . . ?
C8 Tb1 C7 147.23(7) . 2_656 ?
C8 Tb1 C7 34.48(7) 2_656 2_656 ?
C8 Tb1 C7 147.23(7) 2_656 . ?
C8 Tb1 C6 53.83(7) . . ?
C8 Tb1 C6 123.55(7) . 2_656 ?
C8 Tb1 C6 53.83(7) 2_656 2_656 ?
C8 Tb1 C6 123.55(7) 2_656 . ?
C8 Tb1 C4 32.42(6) 2_656 2_656 ?
C8 Tb1 C4 140.38(7) 2_656 . ?
C8 Tb1 C4 140.38(7) . 2_656 ?
C8 Tb1 C4 32.42(6) . . ?
C8 Tb1 C8 172.79(9) 2_656 . ?
C8 Tb1 C3 152.84(7) . 2_656 ?
C8 Tb1 C3 32.39(6) 2_656 2_656 ?
C8 Tb1 C3 32.39(6) . . ?
C8 Tb1 C3 152.84(7) 2_656 . ?
C3 Tb1 C1 100.00(6) 2_656 . ?
C3 Tb1 C1 50.99(6) 2_656 2_656 ?
C3 Tb1 C1 100.00(6) . 2_656 ?
C3 Tb1 C1 50.99(6) . . ?
C3 Tb1 C6 110.19(6) . 2_656 ?
C3 Tb1 C6 82.51(6) . . ?
C3 Tb1 C6 110.19(6) 2_656 . ?
C3 Tb1 C6 82.51(6) 2_656 2_656 ?
C3 Tb1 C3 137.82(9) . 2_656 ?
O1 K1 O1 118.40(11) . 2_556 ?
O1 K1 O4 131.32(7) 2_556 . ?
O1 K1 O4 79.75(7) . . ?
O1 K1 O4 131.32(7) . 2_556 ?
O1 K1 O4 79.75(7) 2_556 2_556 ?
O4 K1 O4 123.80(10) . 2_556 ?
O2 K1 O1 59.65(7) 2_556 2_556 ?
O2 K1 O1 76.63(7) 2_556 . ?
O2 K1 O1 76.63(7) . 2_556 ?
O2 K1 O1 59.65(7) . . ?
O2 K1 O4 85.40(6) . 2_556 ?
O2 K1 O4 139.27(7) . . ?
O2 K1 O4 139.27(7) 2_556 2_556 ?
O2 K1 O4 85.40(6) 2_556 . ?
O2 K1 O2 88.02(10) 2_556 . ?
O3 K1 O1 82.21(8) 2_556 2_556 ?
O3 K1 O1 156.86(8) . 2_556 ?
O3 K1 O1 82.21(8) . . ?
O3 K1 O1 156.86(8) 2_556 . ?
O3 K1 O4 78.36(8) . 2_556 ?
O3 K1 O4 58.71(7) . . ?
O3 K1 O4 58.71(7) 2_556 2_556 ?
O3 K1 O4 78.36(8) 2_556 . ?
O3 K1 O2 141.10(7) 2_556 . ?
O3 K1 O2 141.10(7) . 2_556 ?
O3 K1 O2 108.84(8) 2_556 2_556 ?
O3 K1 O2 108.84(8) . . ?
O3 K1 O3 80.09(12) . 2_556 ?
C34 O1 K1 114.28(18) . . ?
C34 O1 C33 111.7(3) . . ?
C33 O1 K1 118.7(2) . . ?
C40 O4 K1 121.6(2) . . ?
C40 O4 C39 112.1(3) . . ?
C39 O4 K1 109.2(2) . . ?
C35 O2 K1 118.06(18) . . ?
C36 O2 K1 119.96(19) . . ?
C36 O2 C35 111.4(3) . . ?
C37 O3 K1 119.0(2) . . ?
C38 O3 K1 123.1(2) . . ?
C38 O3 C37 112.6(3) . . ?
C26 C21 C4 121.46(19) . . ?
C22 C21 C26 117.6(2) . . ?
C22 C21 C4 120.9(2) . . ?
C7 C1 Tb1 63.19(11) . . ?
C7 C1 C9 128.54(19) . . ?
C2 C1 Tb1 79.13(12) . . ?
C2 C1 C7 106.25(18) . . ?
C2 C1 C9 124.53(19) . . ?
C9 C1 Tb1 129.67(14) . . ?
C1 C7 Tb1 85.00(12) . . ?
C1 C7 C6 136.66(19) . . ?
C6 C7 Tb1 84.06(12) . . ?
C8 C7 Tb1 72.04(12) . . ?
C8 C7 C1 108.12(18) . . ?
C8 C7 C6 108.00(17) . . ?
C32 C27 C6 120.3(2) . . ?
C28 C27 C6 122.16(19) . . ?
C28 C27 C32 117.5(2) . . ?
C7 C6 Tb1 63.87(11) . . ?
C7 C6 C27 130.37(19) . . ?
C27 C6 Tb1 123.83(14) . . ?
C5 C6 Tb1 80.00(13) . . ?
C5 C6 C7 105.85(18) . . ?
C5 C6 C27 123.69(19) . . ?
C15 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C15 120.8(2) . . ?
C20 C15 C3 121.62(19) . . ?
C16 C15 C20 117.9(2) . . ?
C16 C15 C3 120.4(2) . . ?
Tb1 C2 H2 125.6 . . ?
C1 C2 Tb1 71.83(11) . . ?
C1 C2 H2 123.8 . . ?
C1 C2 C3 112.39(18) . . ?
C3 C2 Tb1 70.34(11) . . ?
C3 C2 H2 123.8 . . ?
C27 C32 H32 119.5 . . ?
C31 C32 C27 120.9(2) . . ?
C31 C32 H32 119.5 . . ?
C10 C9 C1 121.8(2) . . ?
C14 C9 C1 120.5(2) . . ?
C14 C9 C10 117.6(2) . . ?
C21 C26 H26 119.3 . . ?
C25 C26 C21 121.4(2) . . ?
C25 C26 H26 119.3 . . ?
Tb1 C5 H5 128.1 . . ?
C6 C5 Tb1 70.58(12) . . ?
C6 C5 H5 124.0 . . ?
C4 C5 Tb1 68.99(12) . . ?
C4 C5 C6 111.94(18) . . ?
C4 C5 H5 124.0 . . ?
C21 C4 Tb1 118.28(14) . . ?
C5 C4 Tb1 81.53(12) . . ?
C5 C4 C21 124.15(19) . . ?
C5 C4 C8 106.15(18) . . ?
C8 C4 Tb1 64.45(11) . . ?
C8 C4 C21 129.7(2) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.2(2) . . ?
C23 C22 H22 119.4 . . ?
C27 C28 H28 119.2 . . ?
C29 C28 C27 121.5(2) . . ?
C29 C28 H28 119.2 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.0(2) . . ?
C17 C16 H16 119.5 . . ?
C7 C8 Tb1 73.48(12) . . ?
C7 C8 C3 107.75(17) . . ?
C4 C8 Tb1 83.14(12) . . ?
C4 C8 C7 107.99(18) . . ?
C4 C8 C3 136.6(2) . . ?
C3 C8 Tb1 84.14(12) . . ?
C15 C3 Tb1 134.11(14) . . ?
C2 C3 Tb1 80.02(12) . . ?
C2 C3 C15 122.59(18) . . ?
C2 C3 C8 105.48(18) . . ?
C8 C3 Tb1 63.48(11) . . ?
C8 C3 C15 129.75(18) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 120.9(2) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.5(2) . . ?
C12 C11 H11 119.8 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C32 C31 H31 119.8 . . ?
C30 C31 C32 120.4(2) . . ?
C30 C31 H31 119.8 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 120.0(2) . . ?
C24 C25 H25 120.0 . . ?
C20 C19 H19 119.7 . . ?
C18 C19 C20 120.6(2) . . ?
C18 C19 H19 119.7 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.3(2) . . ?
C25 C24 H24 120.4 . . ?
C9 C14 H14 119.3 . . ?
C13 C14 C9 121.3(2) . . ?
C13 C14 H14 119.3 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(2) . . ?
C18 C17 H17 119.8 . . ?
C19 C18 H18 120.4 . . ?
C17 C18 C19 119.3(2) . . ?
C17 C18 H18 120.4 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0(2) . . ?
C30 C29 H29 120.0 . . ?
C14 C13 H13 119.9 . . ?
C12 C13 C14 120.2(3) . . ?
C12 C13 H13 119.9 . . ?
C31 C30 C29 119.5(2) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C11 C12 C13 119.4(2) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
O4 C40 H40A 109.5 . . ?
O4 C40 H40B 109.5 . . ?
O4 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O2 C35 H35A 109.8 . . ?
O2 C35 H35B 109.8 . . ?
O2 C35 C34 109.2(3) . . ?
H35A C35 H35B 108.3 . . ?
C34 C35 H35A 109.8 . . ?
C34 C35 H35B 109.8 . . ?
O1 C34 C35 110.5(3) . . ?
O1 C34 H34A 109.5 . . ?
O1 C34 H34B 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
O2 C36 H36A 109.5 . . ?
O2 C36 H36B 109.5 . . ?
O2 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O1 C33 H33A 109.5 . . ?
O1 C33 H33B 109.5 . . ?
O1 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O4 C39 H39A 109.6 . . ?
O4 C39 H39B 109.6 . . ?
O4 C39 C38 110.1(3) . . ?
H39A C39 H39B 108.1 . . ?
C38 C39 H39A 109.6 . . ?
C38 C39 H39B 109.6 . . ?
O3 C37 H37A 109.5 . . ?
O3 C37 H37B 109.5 . . ?
O3 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O3 C38 C39 110.6(3) . . ?
O3 C38 H38A 109.5 . . ?
O3 C38 H38B 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 C1 C7 C6 -75.9(3) . . . . ?
Tb1 C1 C7 C8 69.25(14) . . . . ?
Tb1 C1 C2 C3 -58.79(15) . . . . ?
Tb1 C1 C9 C10 -76.9(2) . . . . ?
Tb1 C1 C9 C14 106.6(2) . . . . ?
Tb1 C7 C6 C27 -113.4(2) . . . . ?
Tb1 C7 C6 C5 70.11(15) . . . . ?
Tb1 C7 C8 C4 -76.86(15) . . . . ?
Tb1 C7 C8 C3 78.06(15) . . . . ?
Tb1 C6 C5 C4 56.51(16) . . . . ?
Tb1 C2 C3 C15 136.6(2) . . . . ?
Tb1 C2 C3 C8 -58.72(13) . . . . ?
Tb1 C5 C4 C21 -118.5(2) . . . . ?
Tb1 C5 C4 C8 60.19(14) . . . . ?
Tb1 C4 C8 C7 70.11(14) . . . . ?
Tb1 C4 C8 C3 -73.9(2) . . . . ?
Tb1 C8 C3 C15 -126.6(2) . . . . ?
Tb1 C8 C3 C2 70.17(15) . . . . ?
K1 O1 C34 C35 -43.3(3) . . . . ?
K1 O4 C39 C38 -55.5(4) . . . . ?
K1 O2 C35 C34 -49.0(3) . . . . ?
K1 O3 C38 C39 -30.1(5) . . . . ?
O4 C39 C38 O3 58.1(5) . . . . ?
O2 C35 C34 O1 60.7(4) . . . . ?
C21 C26 C25 C24 -0.6(4) . . . . ?
C21 C4 C8 Tb1 106.6(2) . . . . ?
C21 C4 C8 C7 176.7(2) . . . . ?
C21 C4 C8 C3 32.7(4) . . . . ?
C21 C22 C23 C24 -1.2(4) . . . . ?
C1 C7 C6 Tb1 76.2(3) . . . . ?
C1 C7 C6 C27 -37.1(4) . . . . ?
C1 C7 C6 C5 146.3(3) . . . . ?
C1 C7 C8 Tb1 -78.32(15) . . . . ?
C1 C7 C8 C4 -155.18(18) . . . . ?
C1 C7 C8 C3 -0.3(2) . . . . ?
C1 C2 C3 Tb1 59.65(16) . . . . ?
C1 C2 C3 C15 -163.78(19) . . . . ?
C1 C2 C3 C8 0.9(2) . . . . ?
C1 C9 C10 C11 -177.2(2) . . . . ?
C1 C9 C14 C13 177.5(2) . . . . ?
C7 C1 C2 Tb1 57.70(14) . . . . ?
C7 C1 C2 C3 -1.1(2) . . . . ?
C7 C1 C9 C10 -161.8(2) . . . . ?
C7 C1 C9 C14 21.7(3) . . . . ?
C7 C6 C5 Tb1 -59.01(14) . . . . ?
C7 C6 C5 C4 -2.5(2) . . . . ?
C7 C8 C3 Tb1 -70.55(14) . . . . ?
C7 C8 C3 C15 162.8(2) . . . . ?
C7 C8 C3 C2 -0.4(2) . . . . ?
C27 C6 C5 Tb1 124.2(2) . . . . ?
C27 C6 C5 C4 -179.3(2) . . . . ?
C27 C32 C31 C30 0.9(4) . . . . ?
C27 C28 C29 C30 0.9(4) . . . . ?
C6 C7 C8 Tb1 77.31(15) . . . . ?
C6 C7 C8 C4 0.5(2) . . . . ?
C6 C7 C8 C3 155.37(18) . . . . ?
C6 C27 C32 C31 -178.6(2) . . . . ?
C6 C27 C28 C29 177.6(2) . . . . ?
C6 C5 C4 Tb1 -57.40(16) . . . . ?
C6 C5 C4 C21 -175.9(2) . . . . ?
C6 C5 C4 C8 2.8(3) . . . . ?
C20 C15 C16 C17 -0.1(3) . . . . ?
C20 C15 C3 Tb1 70.0(3) . . . . ?
C20 C15 C3 C2 -39.4(3) . . . . ?
C20 C15 C3 C8 159.9(2) . . . . ?
C20 C19 C18 C17 0.1(4) . . . . ?
C15 C20 C19 C18 -0.6(3) . . . . ?
C15 C16 C17 C18 -0.4(4) . . . . ?
C2 C1 C7 Tb1 -68.45(15) . . . . ?
C2 C1 C7 C6 -144.3(3) . . . . ?
C2 C1 C7 C8 0.8(2) . . . . ?
C2 C1 C9 C10 28.9(3) . . . . ?
C2 C1 C9 C14 -147.5(2) . . . . ?
C32 C27 C6 Tb1 144.62(18) . . . . ?
C32 C27 C6 C7 -132.6(2) . . . . ?
C32 C27 C6 C5 43.3(3) . . . . ?
C32 C27 C28 C29 -0.1(4) . . . . ?
C32 C31 C30 C29 -0.1(4) . . . . ?
C9 C1 C7 Tb1 120.8(2) . . . . ?
C9 C1 C7 C6 44.9(4) . . . . ?
C9 C1 C7 C8 -170.0(2) . . . . ?
C9 C1 C2 Tb1 -131.1(2) . . . . ?
C9 C1 C2 C3 170.14(19) . . . . ?
C9 C10 C11 C12 -0.2(4) . . . . ?
C9 C14 C13 C12 -0.2(4) . . . . ?
C26 C21 C4 Tb1 47.0(2) . . . . ?
C26 C21 C4 C5 146.4(2) . . . . ?
C26 C21 C4 C8 -32.0(3) . . . . ?
C26 C21 C22 C23 1.6(3) . . . . ?
C26 C25 C24 C23 1.1(4) . . . . ?
C5 C4 C8 Tb1 -72.03(16) . . . . ?
C5 C4 C8 C7 -1.9(2) . . . . ?
C5 C4 C8 C3 -146.0(2) . . . . ?
C4 C21 C26 C25 -179.1(2) . . . . ?
C4 C21 C22 C23 -180.0(2) . . . . ?
C4 C8 C3 Tb1 73.5(3) . . . . ?
C4 C8 C3 C15 -53.1(4) . . . . ?
C4 C8 C3 C2 143.7(2) . . . . ?
C22 C21 C26 C25 -0.7(3) . . . . ?
C22 C21 C4 Tb1 -131.30(18) . . . . ?
C22 C21 C4 C5 -31.9(3) . . . . ?
C22 C21 C4 C8 149.7(2) . . . . ?
C22 C23 C24 C25 -0.2(4) . . . . ?
C28 C27 C6 Tb1 -33.1(3) . . . . ?
C28 C27 C6 C7 49.7(3) . . . . ?
C28 C27 C6 C5 -134.4(2) . . . . ?
C28 C27 C32 C31 -0.8(4) . . . . ?
C28 C29 C30 C31 -0.7(4) . . . . ?
C16 C15 C3 Tb1 -113.7(2) . . . . ?
C16 C15 C3 C2 136.9(2) . . . . ?
C16 C15 C3 C8 -23.8(3) . . . . ?
C16 C17 C18 C19 0.4(4) . . . . ?
C8 C7 C6 Tb1 -68.92(14) . . . . ?
C8 C7 C6 C27 177.7(2) . . . . ?
C8 C7 C6 C5 1.2(2) . . . . ?
C3 C15 C16 C17 -176.5(2) . . . . ?
C10 C9 C14 C13 0.9(3) . . . . ?
C10 C11 C12 C13 0.9(4) . . . . ?
C19 C20 C15 C16 0.6(3) . . . . ?
C19 C20 C15 C3 176.9(2) . . . . ?
C14 C9 C10 C11 -0.7(3) . . . . ?
C14 C13 C12 C11 -0.7(4) . . . . ?
C40 O4 C39 C38 166.8(3) . . . . ?
C36 O2 C35 C34 166.3(3) . . . . ?
C33 O1 C34 C35 178.4(3) . . . . ?
C37 O3 C38 C39 176.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.663
_oxdiff_exptl_absorpt_empirical_full_min 0.545
####################################################################### 
# 
# 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_s23uh45
_database_code_depnum_ccdc_archive 'CCDC 2357827'
loop_
_audit_author_name
_audit_author_address
'Polly Arnold'
;University of California, Berkeley, and Lawrence Berkeley National Laboratory and University of Bath
United States of America
;
_audit_update_record             
;
2024-05-23 deposited with the CCDC.	2024-07-09 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 H44 Y, C12 H30 Li O6'
_chemical_formula_sum            'C76 H74 Li O6 Y'
_chemical_formula_weight         1179.20

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'
Li Li 0.0008 0.0003 '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'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.33655(9)
_cell_length_b                   25.4845(2)
_cell_length_c                   23.3833(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.3298(8)
_cell_angle_gamma                90
_cell_volume                     6122.12(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    30283
_cell_measurement_theta_min      4.1640
_cell_measurement_theta_max      72.8870

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_F_000             2480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.443
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.078
_exptl_absorpt_coefficient_mu    1.765
_shelx_estimated_absorpt_T_min   0.509
_shelx_estimated_absorpt_T_max   0.875
_exptl_absorpt_correction_T_min  0.61729
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.572
_oxdiff_exptl_absorpt_empirical_full_max 1.768
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            61832
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.469
_diffrn_reflns_theta_max         72.997
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12165
_reflns_number_gt                10931
_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 1.171.42.94a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_structure_solution    
;
 SHELXT 2018/2 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.

;
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
 the entire Li-counterion is disordered over two sites in the ratio 1:1
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0678P)²+1.1757P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         12165
_refine_ls_number_parameters     937
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1096
_refine_ls_wR_factor_gt          0.1057
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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
Y Y 0.24986(2) 0.33121(2) 0.28349(2) 0.01989(7) Uani 1 1 d . . . . .
C1 C 0.05892(17) 0.25588(7) 0.29622(8) 0.0248(4) Uani 1 1 d . . . . .
H1 H -0.028211 0.255484 0.278373 0.030 Uiso 1 1 calc R U . . .
C2 C 0.16418(18) 0.23224(7) 0.27221(8) 0.0244(4) Uani 1 1 d . . . . .
C3 C 0.14482(18) 0.19921(7) 0.21987(8) 0.0254(4) Uani 1 1 d . . . . .
C4 C 0.0436(2) 0.16258(9) 0.21446(11) 0.0375(5) Uani 1 1 d . . . . .
H4 H -0.011925 0.159754 0.244090 0.045 Uiso 1 1 calc R U . . .
C5 C 0.0227(2) 0.13014(10) 0.16639(11) 0.0426(5) Uani 1 1 d . . . . .
H5 H -0.046354 0.105362 0.163580 0.051 Uiso 1 1 calc R U . . .
C6 C 0.1023(2) 0.13391(9) 0.12274(10) 0.0399(5) Uani 1 1 d . . . . .
H6 H 0.089724 0.111137 0.090446 0.048 Uiso 1 1 calc R U . . .
C7 C 0.2006(2) 0.17111(8) 0.12644(10) 0.0357(5) Uani 1 1 d . . . . .
H7 H 0.253710 0.174698 0.096023 0.043 Uiso 1 1 calc R U . . .
C8 C 0.22140(19) 0.20319(8) 0.17464(9) 0.0294(4) Uani 1 1 d . . . . .
H8 H 0.289436 0.228418 0.176778 0.035 Uiso 1 1 calc R U . . .
C9 C 0.27747(17) 0.24040(7) 0.31392(8) 0.0228(3) Uani 1 1 d . . . . .
C10 C 0.41510(17) 0.25066(7) 0.31106(8) 0.0237(4) Uani 1 1 d . . . . .
C11 C 0.50225(18) 0.22751(8) 0.27217(9) 0.0278(4) Uani 1 1 d . . . . .
C12 C 0.4775(2) 0.17826(9) 0.24748(11) 0.0378(5) Uani 1 1 d . . . . .
H12 H 0.404237 0.158744 0.256622 0.045 Uiso 1 1 calc R U . . .
C13 C 0.5588(3) 0.15720(12) 0.20951(12) 0.0508(7) Uani 1 1 d . . . . .
H13 H 0.539152 0.123913 0.192419 0.061 Uiso 1 1 calc R U . . .
C14 C 0.6677(3) 0.18434(13) 0.19654(11) 0.0531(7) Uani 1 1 d . . . . .
H14 H 0.722560 0.169984 0.170500 0.064 Uiso 1 1 calc R U . . .
C15 C 0.6959(2) 0.23279(12) 0.22201(10) 0.0446(6) Uani 1 1 d . . . . .
H15 H 0.771744 0.251298 0.214165 0.053 Uiso 1 1 calc R U . . .
C16 C 0.61384(19) 0.25434(9) 0.25889(9) 0.0330(4) Uani 1 1 d . . . . .
H16 H 0.633472 0.287841 0.275440 0.040 Uiso 1 1 calc R U . . .
C17 C 0.45309(17) 0.28626(7) 0.35539(8) 0.0233(3) Uani 1 1 d . . . . .
H17 H 0.539157 0.299416 0.363454 0.028 Uiso 1 1 calc R U . . .
C18 C 0.34855(17) 0.30052(7) 0.38700(8) 0.0219(3) Uani 1 1 d . . . . .
C19 C 0.36757(18) 0.33413(7) 0.43838(8) 0.0219(3) Uani 1 1 d . . . . .
C20 C 0.48274(19) 0.32964(7) 0.47572(9) 0.0254(4) Uani 1 1 d . . . . .
H20 H 0.545619 0.304160 0.467987 0.030 Uiso 1 1 calc R U . . .
C21 C 0.5070(2) 0.36168(8) 0.52385(9) 0.0308(4) Uani 1 1 d . . . . .
H21 H 0.585245 0.357556 0.548834 0.037 Uiso 1 1 calc R U . . .
C22 C 0.4173(2) 0.39965(8) 0.53555(9) 0.0326(4) Uani 1 1 d . . . . .
H22 H 0.433968 0.421703 0.568291 0.039 Uiso 1 1 calc R U . . .
C23 C 0.3032(2) 0.40502(8) 0.49889(9) 0.0308(4) Uani 1 1 d . . . . .
H23 H 0.241525 0.431034 0.506504 0.037 Uiso 1 1 calc R U . . .
C24 C 0.27823(18) 0.37271(7) 0.45116(8) 0.0258(4) Uani 1 1 d . . . . .
H24 H 0.199195 0.376792 0.426691 0.031 Uiso 1 1 calc R U . . .
C25 C 0.23661(17) 0.27061(7) 0.36172(8) 0.0218(3) Uani 1 1 d . . . . .
C26 C 0.09738(17) 0.28006(7) 0.34949(8) 0.0225(3) Uani 1 1 d . . . . .
C27 C 0.00551(17) 0.30471(7) 0.38489(8) 0.0242(4) Uani 1 1 d . . . . .
C28 C 0.02548(19) 0.30403(8) 0.44503(9) 0.0290(4) Uani 1 1 d . . . . .
H28 H 0.101861 0.288293 0.463929 0.035 Uiso 1 1 calc R U . . .
C29 C -0.0659(2) 0.32626(9) 0.47746(10) 0.0368(5) Uani 1 1 d . . . . .
H29 H -0.050780 0.325803 0.518278 0.044 Uiso 1 1 calc R U . . .
C30 C -0.1784(2) 0.34901(9) 0.45070(11) 0.0385(5) Uani 1 1 d . . . . .
H30 H -0.240121 0.364223 0.472999 0.046 Uiso 1 1 calc R U . . .
C31 C -0.20016(19) 0.34940(8) 0.39127(10) 0.0337(4) Uani 1 1 d . . . . .
H31 H -0.277537 0.364666 0.372727 0.040 Uiso 1 1 calc R U . . .
C32 C -0.10954(19) 0.32762(7) 0.35853(10) 0.0277(4) Uani 1 1 d . . . . .
H32 H -0.125604 0.328213 0.317740 0.033 Uiso 1 1 calc R U . . .
C33 C 0.05008(17) 0.40939(7) 0.26225(8) 0.0230(3) Uani 1 1 d . . . . .
H33 H -0.032627 0.410619 0.276348 0.028 Uiso 1 1 calc R U . . .
C34 C 0.07306(17) 0.38412(7) 0.21092(8) 0.0218(3) Uani 1 1 d . . . . .
C35 C -0.02877(17) 0.35650(7) 0.17345(8) 0.0233(3) Uani 1 1 d . . . . .
C36 C -0.15670(19) 0.37545(8) 0.16706(9) 0.0302(4) Uani 1 1 d . . . . .
H36 H -0.177085 0.406282 0.187082 0.036 Uiso 1 1 calc R U . . .
C37 C -0.2545(2) 0.34995(10) 0.13193(10) 0.0375(5) Uani 1 1 d . . . . .
H37 H -0.340502 0.363680 0.127859 0.045 Uiso 1 1 calc R U . . .
C38 C -0.2271(2) 0.30468(10) 0.10289(10) 0.0401(5) Uani 1 1 d . . . . .
H38 H -0.293820 0.287352 0.078796 0.048 Uiso 1 1 calc R U . . .
C39 C -0.1015(2) 0.28481(9) 0.10922(10) 0.0359(5) Uani 1 1 d . . . . .
H39 H -0.082192 0.253642 0.089557 0.043 Uiso 1 1 calc R U . . .
C40 C -0.00393(19) 0.31027(8) 0.14419(9) 0.0287(4) Uani 1 1 d . . . . .
H40 H 0.081540 0.296036 0.148362 0.034 Uiso 1 1 calc R U . . .
C41 C 0.21047(17) 0.39274(7) 0.20443(7) 0.0204(3) Uani 1 1 d . . . . .
C42 C 0.31575(17) 0.36497(7) 0.18138(8) 0.0223(3) Uani 1 1 d . . . . .
C43 C 0.31485(18) 0.33722(7) 0.12642(8) 0.0234(4) Uani 1 1 d . . . . .
C44 C 0.41127(18) 0.29985(8) 0.11784(9) 0.0276(4) Uani 1 1 d . . . . .
H44 H 0.477232 0.292051 0.148233 0.033 Uiso 1 1 calc R U . . .
C45 C 0.4108(2) 0.27432(9) 0.06540(10) 0.0351(5) Uani 1 1 d . . . . .
H45 H 0.475880 0.248915 0.060484 0.042 Uiso 1 1 calc R U . . .
C46 C 0.3171(2) 0.28527(10) 0.02033(10) 0.0425(5) Uani 1 1 d . . . . .
H46 H 0.317393 0.267515 -0.015383 0.051 Uiso 1 1 calc R U . . .
C47 C 0.2221(3) 0.32265(10) 0.02774(11) 0.0429(5) Uani 1 1 d . . . . .
H47 H 0.157134 0.330469 -0.003038 0.051 Uiso 1 1 calc R U . . .
C48 C 0.2222(2) 0.34847(9) 0.07992(9) 0.0322(4) Uani 1 1 d . . . . .
H48 H 0.157858 0.374376 0.084151 0.039 Uiso 1 1 calc R U . . .
C49 C 0.43078(17) 0.37888(7) 0.21695(8) 0.0231(3) Uani 1 1 d . . . . .
H49 H 0.515129 0.366587 0.211162 0.028 Uiso 1 1 calc R U . . .
C50 C 0.40570(17) 0.41288(7) 0.26166(8) 0.0224(3) Uani 1 1 d . . . . .
C51 C 0.50784(17) 0.43640(7) 0.30323(8) 0.0235(4) Uani 1 1 d . . . . .
C52 C 0.6209(2) 0.45697(9) 0.28365(10) 0.0343(4) Uani 1 1 d . . . . .
H52 H 0.632256 0.454792 0.243955 0.041 Uiso 1 1 calc R U . . .
C53 C 0.7166(2) 0.48054(10) 0.32173(12) 0.0439(6) Uani 1 1 d . . . . .
H53 H 0.792757 0.494209 0.307857 0.053 Uiso 1 1 calc R U . . .
C54 C 0.7016(2) 0.48415(9) 0.37945(11) 0.0410(5) Uani 1 1 d . . . . .
H54 H 0.766164 0.500983 0.405156 0.049 Uiso 1 1 calc R U . . .
C55 C 0.5917(2) 0.46309(8) 0.39980(9) 0.0324(4) Uani 1 1 d . . . . .
H55 H 0.581759 0.464910 0.439659 0.039 Uiso 1 1 calc R U . . .
C56 C 0.49642(18) 0.43936(7) 0.36206(9) 0.0257(4) Uani 1 1 d . . . . .
H56 H 0.421885 0.424844 0.376534 0.031 Uiso 1 1 calc R U . . .
C57 C 0.26619(17) 0.42284(7) 0.25431(8) 0.0210(3) Uani 1 1 d . . . . .
C58 C 0.16388(17) 0.43285(7) 0.29072(8) 0.0224(3) Uani 1 1 d . . . . .
C59 C 0.16255(17) 0.46760(7) 0.34086(8) 0.0234(4) Uani 1 1 d . . . . .
C60 C 0.25177(18) 0.50831(7) 0.35189(9) 0.0274(4) Uani 1 1 d . . . . .
H60 H 0.316533 0.513774 0.326664 0.033 Uiso 1 1 calc R U . . .
C61 C 0.2477(2) 0.54105(8) 0.39913(10) 0.0351(5) Uani 1 1 d . . . . .
H61 H 0.310560 0.568132 0.406184 0.042 Uiso 1 1 calc R U . . .
C62 C 0.1530(2) 0.53468(9) 0.43605(10) 0.0383(5) Uani 1 1 d . . . . .
H62 H 0.150605 0.557102 0.468369 0.046 Uiso 1 1 calc R U . . .
C63 C 0.0621(2) 0.49516(9) 0.42512(9) 0.0349(5) Uani 1 1 d . . . . .
H63 H -0.004177 0.490799 0.449831 0.042 Uiso 1 1 calc R U . . .
C64 C 0.06638(18) 0.46186(8) 0.37861(9) 0.0283(4) Uani 1 1 d . . . . .
H64 H 0.003481 0.434725 0.372061 0.034 Uiso 1 1 calc R U . . .
Li1 Li 0.7230(13) 0.0831(4) 0.4186(5) 0.041(2) Uani 0.503(7) 1 d . . P A 1
O1 O 0.828(2) 0.0487(7) 0.4840(9) 0.071(6) Uani 0.503(7) 1 d . . P A 1
O2 O 0.6127(8) 0.0127(3) 0.4308(4) 0.0561(16) Uani 0.503(7) 1 d . . P A 1
O3 O 0.5577(10) 0.1290(3) 0.4201(3) 0.062(2) Uani 0.503(7) 1 d . . P A 1
O4 O 0.8002(8) 0.15571(14) 0.41915(19) 0.0522(13) Uani 0.503(7) 1 d . . P A 1
O5 O 0.8016(7) 0.0595(2) 0.3500(3) 0.0482(13) Uani 0.503(7) 1 d . . P A 1
O6 O 1.0854(6) 0.0616(2) 0.3698(4) 0.086(2) Uani 0.503(7) 1 d . . P A 1
C71 C 0.5541(12) -0.0186(4) 0.3850(6) 0.074(3) Uani 0.503(7) 1 d . . P A 1
H71A H 0.500626 0.003562 0.357449 0.111 Uiso 0.503(7) 1 calc R U P A 1
H71B H 0.499046 -0.045380 0.400249 0.111 Uiso 0.503(7) 1 calc R U P A 1
H71C H 0.621935 -0.035783 0.365501 0.111 Uiso 0.503(7) 1 calc R U P A 1
C72 C 0.6757(10) -0.0153(3) 0.4778(5) 0.066(2) Uani 0.503(7) 1 d . . P A 1
H72A H 0.734815 -0.041830 0.463932 0.080 Uiso 0.503(7) 1 calc R U P A 1
H72B H 0.610517 -0.033618 0.498484 0.080 Uiso 0.503(7) 1 calc R U P A 1
C73 C 0.7510(13) 0.0221(5) 0.5169(6) 0.064(3) Uani 0.503(7) 1 d . . P A 1
H73A H 0.691862 0.046481 0.534370 0.077 Uiso 0.503(7) 1 calc R U P A 1
H73B H 0.804093 0.003099 0.548135 0.077 Uiso 0.503(7) 1 calc R U P A 1
C74 C 0.918(2) 0.0771(9) 0.5233(10) 0.089(7) Uani 0.503(7) 1 d . . P A 1
H74A H 0.999980 0.082055 0.506274 0.134 Uiso 0.503(7) 1 calc R U P A 1
H74B H 0.935432 0.057327 0.559283 0.134 Uiso 0.503(7) 1 calc R U P A 1
H74C H 0.881384 0.111411 0.531241 0.134 Uiso 0.503(7) 1 calc R U P A 1
C75 C 0.4378(11) 0.1144(4) 0.4397(6) 0.107(4) Uani 0.503(7) 1 d . . P A 1
H75A H 0.415251 0.078597 0.426924 0.161 Uiso 0.503(7) 1 calc R U P A 1
H75B H 0.445957 0.115877 0.481816 0.161 Uiso 0.503(7) 1 calc R U P A 1
H75C H 0.369406 0.138607 0.423872 0.161 Uiso 0.503(7) 1 calc R U P A 1
C76 C 0.5912(11) 0.1802(2) 0.4381(3) 0.060(2) Uani 0.503(7) 1 d . . P A 1
H76A H 0.611321 0.181328 0.480516 0.072 Uiso 0.503(7) 1 calc R U P A 1
H76B H 0.517898 0.204449 0.426966 0.072 Uiso 0.503(7) 1 calc R U P A 1
C77 C 0.7051(16) 0.1958(5) 0.4105(5) 0.056(3) Uani 0.503(7) 1 d . . P A 1
H77A H 0.680327 0.201191 0.368814 0.068 Uiso 0.503(7) 1 calc R U P A 1
H77B H 0.740643 0.229141 0.427268 0.068 Uiso 0.503(7) 1 calc R U P A 1
C78 C 0.9160(12) 0.1682(3) 0.3932(5) 0.071(3) Uani 0.503(7) 1 d . . P A 1
H78A H 0.972288 0.137218 0.394087 0.106 Uiso 0.503(7) 1 calc R U P A 1
H78B H 0.962378 0.196849 0.414614 0.106 Uiso 0.503(7) 1 calc R U P A 1
H78C H 0.892256 0.179084 0.353232 0.106 Uiso 0.503(7) 1 calc R U P A 1
C79 C 0.7384(18) 0.0755(9) 0.2944(11) 0.086(6) Uani 0.503(7) 1 d . . P A 1
H79A H 0.669314 0.100769 0.299833 0.130 Uiso 0.503(7) 1 calc R U P A 1
H79B H 0.700571 0.044699 0.273768 0.130 Uiso 0.503(7) 1 calc R U P A 1
H79C H 0.802406 0.091829 0.272119 0.130 Uiso 0.503(7) 1 calc R U P A 1
C80 C 0.8903(10) 0.0171(4) 0.3464(5) 0.060(2) Uani 0.503(7) 1 d . . P A 1
H80A H 0.848730 -0.009354 0.319352 0.072 Uiso 0.503(7) 1 calc R U P A 1
H80B H 0.906155 0.000366 0.384716 0.072 Uiso 0.503(7) 1 calc R U P A 1
C81 C 1.0161(10) 0.0316(4) 0.3276(5) 0.072(2) Uani 0.503(7) 1 d . . P A 1
H81A H 1.065916 -0.000437 0.320353 0.086 Uiso 0.503(7) 1 calc R U P A 1
H81B H 1.002150 0.051853 0.291265 0.086 Uiso 0.503(7) 1 calc R U P A 1
C82 C 1.2004(11) 0.0818(6) 0.3529(9) 0.148(7) Uani 0.503(7) 1 d . . P A 1
H82A H 1.245113 0.102566 0.384342 0.222 Uiso 0.503(7) 1 calc R U P A 1
H82B H 1.256765 0.052853 0.343410 0.222 Uiso 0.503(7) 1 calc R U P A 1
H82C H 1.180332 0.104163 0.318969 0.222 Uiso 0.503(7) 1 calc R U P A 1
Li1A Li 0.7814(13) 0.0840(4) 0.4094(5) 0.038(2) Uani 0.497(7) 1 d . . P A 2
O1A O 0.854(2) 0.0499(5) 0.4831(6) 0.042(2) Uani 0.497(7) 1 d . . P A 2
O2A O 0.6427(7) 0.0202(3) 0.4124(3) 0.0518(15) Uani 0.497(7) 1 d . . P A 2
O3A O 0.6356(6) 0.13689(17) 0.4126(2) 0.0525(13) Uani 0.497(7) 1 d . . P A 2
O4A O 0.8880(8) 0.15246(18) 0.4163(2) 0.0481(15) Uani 0.497(7) 1 d . . P A 2
O5A O 0.8581(7) 0.0594(2) 0.3406(3) 0.0446(12) Uani 0.497(7) 1 d . . P A 2
O6A O 1.1422(7) 0.0617(2) 0.3340(3) 0.0764(19) Uani 0.497(7) 1 d . . P A 2
C71A C 0.5720(11) -0.0036(5) 0.3629(5) 0.071(3) Uani 0.497(7) 1 d . . P A 2
H71D H 0.526432 0.023571 0.338822 0.106 Uiso 0.497(7) 1 calc R U P A 2
H71E H 0.508521 -0.028532 0.375332 0.106 Uiso 0.497(7) 1 calc R U P A 2
H71F H 0.632759 -0.022220 0.340679 0.106 Uiso 0.497(7) 1 calc R U P A 2
C72A C 0.7037(11) -0.0185(3) 0.4480(6) 0.079(3) Uani 0.497(7) 1 d . . P A 2
H72C H 0.767787 -0.037721 0.427496 0.095 Uiso 0.497(7) 1 calc R U P A 2
H72D H 0.638484 -0.043832 0.459204 0.095 Uiso 0.497(7) 1 calc R U P A 2
C73A C 0.7706(17) 0.0076(5) 0.5002(6) 0.078(4) Uani 0.497(7) 1 d . . P A 2
H73C H 0.705077 0.021950 0.523763 0.094 Uiso 0.497(7) 1 calc R U P A 2
H73D H 0.824000 -0.018459 0.523697 0.094 Uiso 0.497(7) 1 calc R U P A 2
C74A C 0.9324(16) 0.0786(5) 0.5232(6) 0.041(3) Uani 0.497(7) 1 d . . P A 2
H74D H 0.981696 0.104468 0.503369 0.062 Uiso 0.497(7) 1 calc R U P A 2
H74E H 0.993022 0.054958 0.545725 0.062 Uiso 0.497(7) 1 calc R U P A 2
H74F H 0.878438 0.096736 0.548881 0.062 Uiso 0.497(7) 1 calc R U P A 2
C75A C 0.5084(15) 0.1287(8) 0.4253(9) 0.097(6) Uani 0.497(7) 1 d . . P A 2
H75D H 0.481367 0.092822 0.414571 0.146 Uiso 0.497(7) 1 calc R U P A 2
H75E H 0.504378 0.133680 0.466671 0.146 Uiso 0.497(7) 1 calc R U P A 2
H75F H 0.449977 0.153734 0.403728 0.146 Uiso 0.497(7) 1 calc R U P A 2
C76A C 0.6794(15) 0.1870(4) 0.4270(6) 0.061(3) Uani 0.497(7) 1 d . . P A 2
H76C H 0.698622 0.190490 0.469206 0.073 Uiso 0.497(7) 1 calc R U P A 2
H76D H 0.612471 0.213303 0.413276 0.073 Uiso 0.497(7) 1 calc R U P A 2
C77A C 0.8006(11) 0.1954(2) 0.3983(4) 0.077(3) Uani 0.497(7) 1 d . . P A 2
H77C H 0.779940 0.195470 0.355945 0.092 Uiso 0.497(7) 1 calc R U P A 2
H77D H 0.841188 0.229478 0.410225 0.092 Uiso 0.497(7) 1 calc R U P A 2
C78A C 1.0058(9) 0.1572(3) 0.3904(3) 0.0567(19) Uani 0.497(7) 1 d . . P A 2
H78D H 1.065400 0.128921 0.404184 0.085 Uiso 0.497(7) 1 calc R U P A 2
H78E H 1.046242 0.191193 0.400605 0.085 Uiso 0.497(7) 1 calc R U P A 2
H78F H 0.986702 0.154793 0.348451 0.085 Uiso 0.497(7) 1 calc R U P A 2
C79A C 0.7825(15) 0.0741(7) 0.2892(9) 0.062(3) Uani 0.497(7) 1 d . . P A 2
H79D H 0.719249 0.100876 0.297602 0.093 Uiso 0.497(7) 1 calc R U P A 2
H79E H 0.736277 0.043302 0.272151 0.093 Uiso 0.497(7) 1 calc R U P A 2
H79F H 0.839390 0.088294 0.262109 0.093 Uiso 0.497(7) 1 calc R U P A 2
C80A C 0.9436(10) 0.0158(3) 0.3351(4) 0.050(2) Uani 0.497(7) 1 d . . P A 2
H80C H 0.892733 -0.013338 0.315775 0.060 Uiso 0.497(7) 1 calc R U P A 2
H80D H 0.977663 0.003648 0.374084 0.060 Uiso 0.497(7) 1 calc R U P A 2
C81A C 1.0551(8) 0.0276(2) 0.3024(4) 0.0540(17) Uani 0.497(7) 1 d . . P A 2
H81C H 1.100424 -0.005430 0.294498 0.065 Uiso 0.497(7) 1 calc R U P A 2
H81D H 1.023066 0.043904 0.265120 0.065 Uiso 0.497(7) 1 calc R U P A 2
C82A C 1.2455(8) 0.0770(3) 0.3026(5) 0.086(3) Uani 0.497(7) 1 d . . P A 2
H82D H 1.303972 0.100752 0.326130 0.129 Uiso 0.497(7) 1 calc R U P A 2
H82E H 1.293911 0.045817 0.292778 0.129 Uiso 0.497(7) 1 calc R U P A 2
H82F H 1.210111 0.094978 0.267299 0.129 Uiso 0.497(7) 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
Y C25 2.4095(18) . ?
Y C41 2.4240(18) . ?
Y C9 2.4288(18) . ?
Y C57 2.4439(17) . ?
Y C18 2.6394(18) . ?
Y C26 2.6648(18) . ?
Y C2 2.6765(18) . ?
Y C42 2.6949(18) . ?
Y C10 2.7025(18) . ?
Y C34 2.7118(18) . ?
Y C50 2.7144(18) . ?
Y C58 2.7498(18) . ?
C1 C26 1.407(3) . ?
C1 C2 1.413(3) . ?
C1 H1 0.9500 . ?
C2 C9 1.454(3) . ?
C2 C3 1.481(3) . ?
C3 C8 1.393(3) . ?
C3 C4 1.397(3) . ?
C4 C5 1.393(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.455(2) . ?
C9 C25 1.457(2) . ?
C10 C17 1.401(3) . ?
C10 C11 1.472(3) . ?
C11 C12 1.393(3) . ?
C11 C16 1.405(3) . ?
C12 C13 1.395(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.422(2) . ?
C17 H17 0.9500 . ?
C18 C25 1.456(2) . ?
C18 C19 1.471(2) . ?
C19 C20 1.401(3) . ?
C19 C24 1.404(3) . ?
C20 C21 1.391(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.456(2) . ?
C26 C27 1.468(2) . ?
C27 C28 1.399(3) . ?
C27 C32 1.405(3) . ?
C28 C29 1.395(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.383(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.389(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.405(2) . ?
C33 C58 1.418(2) . ?
C33 H33 0.9500 . ?
C34 C41 1.462(2) . ?
C34 C35 1.472(2) . ?
C35 C36 1.400(3) . ?
C35 C40 1.400(3) . ?
C36 C37 1.392(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.384(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.386(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.387(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.451(2) . ?
C41 C57 1.460(2) . ?
C42 C49 1.419(3) . ?
C42 C43 1.466(3) . ?
C43 C48 1.397(3) . ?
C43 C44 1.409(3) . ?
C44 C45 1.388(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.379(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.392(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.386(3) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.404(2) . ?
C49 H49 0.9500 . ?
C50 C57 1.456(2) . ?
C50 C51 1.481(2) . ?
C51 C56 1.396(3) . ?
C51 C52 1.403(3) . ?
C52 C53 1.392(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.379(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.387(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.387(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.452(2) . ?
C58 C59 1.470(2) . ?
C59 C60 1.393(3) . ?
C59 C64 1.408(3) . ?
C60 C61 1.389(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.384(4) . ?
C61 H61 0.9500 . ?
C62 C63 1.382(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.384(3) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
Li1 O5 1.971(14) . ?
Li1 O1 1.98(2) . ?
Li1 O4 2.014(13) . ?
Li1 O3 2.074(15) . ?
Li1 O2 2.161(14) . ?
Li1 C73 2.765(19) . ?
O1 C73 1.35(3) . ?
O1 C74 1.43(3) . ?
O2 C72 1.408(12) . ?
O2 C71 1.418(14) . ?
O3 C76 1.404(11) . ?
O3 C75 1.416(12) . ?
O4 C77 1.416(16) . ?
O4 C78 1.436(11) . ?
O5 C80 1.425(9) . ?
O5 C79 1.45(3) . ?
O6 C81 1.384(12) . ?
O6 C82 1.392(13) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.482(16) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.459(12) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C81 1.465(12) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
Li1A O5A 1.972(14) . ?
Li1A O1A 2.00(2) . ?
Li1A O3A 2.030(13) . ?
Li1A O4A 2.061(12) . ?
Li1A O2A 2.173(13) . ?
O1A C74A 1.379(19) . ?
O1A C73A 1.46(3) . ?
O2A C72A 1.396(13) . ?
O2A C71A 1.434(14) . ?
O3A C76A 1.385(13) . ?
O3A C75A 1.396(11) . ?
O4A C78A 1.423(10) . ?
O4A C77A 1.452(10) . ?
O5A C79A 1.41(2) . ?
O5A C80A 1.434(10) . ?
O6A C81A 1.403(8) . ?
O6A C82A 1.416(11) . ?
C71A H71D 0.9800 . ?
C71A H71E 0.9800 . ?
C71A H71F 0.9800 . ?
C72A C73A 1.489(18) . ?
C72A H72C 0.9900 . ?
C72A H72D 0.9900 . ?
C73A H73C 0.9900 . ?
C73A H73D 0.9900 . ?
C74A H74D 0.9800 . ?
C74A H74E 0.9800 . ?
C74A H74F 0.9800 . ?
C75A H75D 0.9800 . ?
C75A H75E 0.9800 . ?
C75A H75F 0.9800 . ?
C76A C77A 1.500(14) . ?
C76A H76C 0.9900 . ?
C76A H76D 0.9900 . ?
C77A H77C 0.9900 . ?
C77A H77D 0.9900 . ?
C78A H78D 0.9800 . ?
C78A H78E 0.9800 . ?
C78A H78F 0.9800 . ?
C79A H79D 0.9800 . ?
C79A H79E 0.9800 . ?
C79A H79F 0.9800 . ?
C80A C81A 1.482(11) . ?
C80A H80C 0.9900 . ?
C80A H80D 0.9900 . ?
C81A H81C 0.9900 . ?
C81A H81D 0.9900 . ?
C82A H82D 0.9800 . ?
C82A H82E 0.9800 . ?
C82A H82F 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
C25 Y C41 167.11(6) . . ?
C25 Y C9 35.06(6) . . ?
C41 Y C9 147.60(6) . . ?
C25 Y C57 146.71(6) . . ?
C41 Y C57 34.91(6) . . ?
C9 Y C57 169.35(6) . . ?
C25 Y C18 33.11(6) . . ?
C41 Y C18 155.02(6) . . ?
C9 Y C18 55.10(6) . . ?
C57 Y C18 120.50(6) . . ?
C25 Y C26 32.86(6) . . ?
C41 Y C26 134.24(6) . . ?
C9 Y C26 54.70(6) . . ?
C57 Y C26 133.83(6) . . ?
C18 Y C26 61.15(6) . . ?
C25 Y C2 54.89(6) . . ?
C41 Y C2 120.57(6) . . ?
C9 Y C2 32.63(6) . . ?
C57 Y C2 154.85(6) . . ?
C18 Y C2 84.34(6) . . ?
C26 Y C2 52.10(5) . . ?
C25 Y C42 156.68(6) . . ?
C41 Y C42 32.38(5) . . ?
C9 Y C42 122.06(6) . . ?
C57 Y C42 54.24(5) . . ?
C18 Y C42 142.86(6) . . ?
C26 Y C42 153.20(6) . . ?
C2 Y C42 109.08(6) . . ?
C25 Y C10 54.50(6) . . ?
C41 Y C10 136.21(6) . . ?
C9 Y C10 32.39(6) . . ?
C57 Y C10 136.98(6) . . ?
C18 Y C10 52.12(5) . . ?
C26 Y C10 83.62(6) . . ?
C2 Y C10 60.09(6) . . ?
C42 Y C10 103.83(5) . . ?
C25 Y C34 134.67(6) . . ?
C41 Y C34 32.46(5) . . ?
C9 Y C34 134.95(6) . . ?
C57 Y C34 54.03(6) . . ?
C18 Y C34 152.48(5) . . ?
C26 Y C34 101.82(5) . . ?
C2 Y C34 102.36(6) . . ?
C42 Y C34 60.37(5) . . ?
C10 Y C34 153.07(6) . . ?
C25 Y C50 135.95(6) . . ?
C41 Y C50 54.12(6) . . ?
C9 Y C50 137.11(6) . . ?
C57 Y C50 32.24(5) . . ?
C18 Y C50 102.84(5) . . ?
C26 Y C50 152.26(5) . . ?
C2 Y C50 154.26(5) . . ?
C42 Y C50 51.35(5) . . ?
C10 Y C50 104.76(5) . . ?
C34 Y C50 82.77(5) . . ?
C25 Y C58 120.75(6) . . ?
C41 Y C58 53.79(5) . . ?
C9 Y C58 155.21(6) . . ?
C57 Y C58 31.77(5) . . ?
C18 Y C58 108.51(5) . . ?
C26 Y C58 102.08(5) . . ?
C2 Y C58 142.00(6) . . ?
C42 Y C58 82.46(5) . . ?
C10 Y C58 154.27(6) . . ?
C34 Y C58 50.95(5) . . ?
C50 Y C58 59.46(5) . . ?
C26 C1 C2 112.56(16) . . ?
C26 C1 Y 70.08(10) . . ?
C2 C1 Y 70.52(10) . . ?
C26 C1 H1 123.7 . . ?
C2 C1 H1 123.7 . . ?
Y C1 H1 127.4 . . ?
C1 C2 C9 105.73(16) . . ?
C1 C2 C3 122.07(16) . . ?
C9 C2 C3 131.39(16) . . ?
C1 C2 Y 79.64(11) . . ?
C9 C2 Y 64.27(10) . . ?
C3 C2 Y 129.06(13) . . ?
C8 C3 C4 117.54(18) . . ?
C8 C3 C2 123.36(17) . . ?
C4 C3 C2 119.09(18) . . ?
C5 C4 C3 121.2(2) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 119.5(2) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C8 120.0(2) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C3 121.50(19) . . ?
C7 C8 H8 119.2 . . ?
C3 C8 H8 119.2 . . ?
C2 C9 C10 135.56(17) . . ?
C2 C9 C25 108.05(15) . . ?
C10 C9 C25 107.92(15) . . ?
C2 C9 Y 83.09(11) . . ?
C10 C9 Y 84.21(11) . . ?
C25 C9 Y 71.75(10) . . ?
C17 C10 C9 106.15(16) . . ?
C17 C10 C11 125.17(17) . . ?
C9 C10 C11 128.63(17) . . ?
C17 C10 Y 78.63(10) . . ?
C9 C10 Y 63.40(10) . . ?
C11 C10 Y 124.80(13) . . ?
C12 C11 C16 117.67(19) . . ?
C12 C11 C10 121.34(19) . . ?
C16 C11 C10 120.99(19) . . ?
C11 C12 C13 121.0(2) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.2(2) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C16 C15 C14 120.3(2) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C11 121.2(2) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
C10 C17 C18 112.53(16) . . ?
C10 C17 Y 71.86(10) . . ?
C18 C17 Y 69.10(10) . . ?
C10 C17 H17 123.7 . . ?
C18 C17 H17 123.7 . . ?
Y C17 H17 127.0 . . ?
C17 C18 C25 105.71(15) . . ?
C17 C18 C19 122.18(16) . . ?
C25 C18 C19 131.71(16) . . ?
C17 C18 Y 80.69(10) . . ?
C25 C18 Y 64.73(10) . . ?
C19 C18 Y 125.44(12) . . ?
C20 C19 C24 117.27(17) . . ?
C20 C19 C18 119.29(17) . . ?
C24 C19 C18 123.37(17) . . ?
C21 C20 C19 121.41(18) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C22 C21 C20 120.29(19) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 119.22(18) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C24 120.57(19) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C19 121.23(18) . . ?
C23 C24 H24 119.4 . . ?
C19 C24 H24 119.4 . . ?
C18 C25 C26 135.84(16) . . ?
C18 C25 C9 107.66(15) . . ?
C26 C25 C9 107.49(15) . . ?
C18 C25 Y 82.15(10) . . ?
C26 C25 Y 83.25(11) . . ?
C9 C25 Y 73.19(10) . . ?
C1 C26 C25 106.14(16) . . ?
C1 C26 C27 123.32(16) . . ?
C25 C26 C27 130.30(17) . . ?
C1 C26 Y 80.16(11) . . ?
C25 C26 Y 63.88(10) . . ?
C27 C26 Y 125.31(12) . . ?
C28 C27 C32 118.06(18) . . ?
C28 C27 C26 121.92(18) . . ?
C32 C27 C26 119.95(18) . . ?
C29 C28 C27 120.5(2) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C28 120.6(2) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C29 119.48(19) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C32 120.4(2) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C27 120.9(2) . . ?
C31 C32 H32 119.5 . . ?
C27 C32 H32 119.5 . . ?
C34 C33 C58 112.61(16) . . ?
C34 C33 Y 69.14(10) . . ?
C58 C33 Y 70.62(10) . . ?
C34 C33 H33 123.7 . . ?
C58 C33 H33 123.7 . . ?
Y C33 H33 128.3 . . ?
C33 C34 C41 106.11(15) . . ?
C33 C34 C35 123.39(16) . . ?
C41 C34 C35 130.49(16) . . ?
C33 C34 Y 81.90(11) . . ?
C41 C34 Y 62.87(9) . . ?
C35 C34 Y 121.53(12) . . ?
C36 C35 C40 117.39(18) . . ?
C36 C35 C34 120.22(17) . . ?
C40 C35 C34 122.37(17) . . ?
C37 C36 C35 121.2(2) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C38 C37 C36 120.3(2) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C39 119.5(2) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C38 C39 C40 120.2(2) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C39 C40 C35 121.38(19) . . ?
C39 C40 H40 119.3 . . ?
C35 C40 H40 119.3 . . ?
C42 C41 C57 107.88(15) . . ?
C42 C41 C34 137.95(16) . . ?
C57 C41 C34 107.36(15) . . ?
C42 C41 Y 84.14(11) . . ?
C57 C41 Y 73.29(10) . . ?
C34 C41 Y 84.67(10) . . ?
C49 C42 C41 105.96(15) . . ?
C49 C42 C43 123.93(16) . . ?
C41 C42 C43 128.94(16) . . ?
C49 C42 Y 80.67(11) . . ?
C41 C42 Y 63.48(10) . . ?
C43 C42 Y 130.15(12) . . ?
C48 C43 C44 117.57(18) . . ?
C48 C43 C42 121.39(17) . . ?
C44 C43 C42 120.98(17) . . ?
C45 C44 C43 120.59(19) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C46 C45 C44 121.0(2) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C45 C46 C47 119.2(2) . . ?
C45 C46 H46 120.4 . . ?
C47 C46 H46 120.4 . . ?
C48 C47 C46 120.2(2) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C43 121.4(2) . . ?
C47 C48 H48 119.3 . . ?
C43 C48 H48 119.3 . . ?
C50 C49 C42 112.27(16) . . ?
C50 C49 Y 70.64(10) . . ?
C42 C49 Y 69.74(10) . . ?
C50 C49 H49 123.9 . . ?
C42 C49 H49 123.9 . . ?
Y C49 H49 127.5 . . ?
C49 C50 C57 106.36(15) . . ?
C49 C50 C51 124.19(16) . . ?
C57 C50 C51 129.21(16) . . ?
C49 C50 Y 80.15(11) . . ?
C57 C50 Y 63.60(9) . . ?
C51 C50 Y 125.59(12) . . ?
C56 C51 C52 117.74(18) . . ?
C56 C51 C50 122.50(16) . . ?
C52 C51 C50 119.76(18) . . ?
C53 C52 C51 120.7(2) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C54 C53 C52 120.4(2) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C55 119.7(2) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C54 C55 C56 120.1(2) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C51 121.30(18) . . ?
C55 C56 H56 119.4 . . ?
C51 C56 H56 119.4 . . ?
C58 C57 C50 137.54(17) . . ?
C58 C57 C41 108.19(15) . . ?
C50 C57 C41 107.52(15) . . ?
C58 C57 Y 85.81(11) . . ?
C50 C57 Y 84.16(10) . . ?
C41 C57 Y 71.80(10) . . ?
C33 C58 C57 105.71(15) . . ?
C33 C58 C59 123.22(16) . . ?
C57 C58 C59 130.16(16) . . ?
C33 C58 Y 80.27(10) . . ?
C57 C58 Y 62.42(9) . . ?
C59 C58 Y 130.38(12) . . ?
C60 C59 C64 117.38(17) . . ?
C60 C59 C58 122.14(17) . . ?
C64 C59 C58 120.44(17) . . ?
C61 C60 C59 121.14(19) . . ?
C61 C60 H60 119.4 . . ?
C59 C60 H60 119.4 . . ?
C62 C61 C60 120.8(2) . . ?
C62 C61 H61 119.6 . . ?
C60 C61 H61 119.6 . . ?
C63 C62 C61 118.90(19) . . ?
C63 C62 H62 120.5 . . ?
C61 C62 H62 120.5 . . ?
C62 C63 C64 120.8(2) . . ?
C62 C63 H63 119.6 . . ?
C64 C63 H63 119.6 . . ?
C63 C64 C59 121.01(19) . . ?
C63 C64 H64 119.5 . . ?
C59 C64 H64 119.5 . . ?
O5 Li1 O1 104.6(8) . . ?
O5 Li1 O4 95.0(6) . . ?
O1 Li1 O4 102.7(8) . . ?
O5 Li1 O3 126.9(7) . . ?
O1 Li1 O3 128.3(9) . . ?
O4 Li1 O3 79.0(5) . . ?
O5 Li1 O2 97.1(5) . . ?
O1 Li1 O2 77.4(8) . . ?
O4 Li1 O2 167.4(7) . . ?
O3 Li1 O2 91.0(6) . . ?
O5 Li1 C73 119.4(6) . . ?
O1 Li1 C73 27.2(8) . . ?
O4 Li1 C73 120.4(6) . . ?
O3 Li1 C73 108.3(6) . . ?
O2 Li1 C73 55.4(4) . . ?
C73 O1 C74 105.8(17) . . ?
C73 O1 Li1 110.7(15) . . ?
C74 O1 Li1 122.3(15) . . ?
C72 O2 C71 115.2(8) . . ?
C72 O2 Li1 108.5(6) . . ?
C71 O2 Li1 123.8(7) . . ?
C76 O3 C75 110.1(8) . . ?
C76 O3 Li1 110.6(7) . . ?
C75 O3 Li1 127.6(7) . . ?
C77 O4 C78 112.2(6) . . ?
C77 O4 Li1 113.1(8) . . ?
C78 O4 Li1 123.3(5) . . ?
C80 O5 C79 113.0(10) . . ?
C80 O5 Li1 127.2(7) . . ?
C79 O5 Li1 117.3(9) . . ?
C81 O6 C82 113.1(12) . . ?
O2 C71 H71A 109.5 . . ?
O2 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
O2 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O2 C72 C73 108.9(8) . . ?
O2 C72 H72A 109.9 . . ?
C73 C72 H72A 109.9 . . ?
O2 C72 H72B 109.9 . . ?
C73 C72 H72B 109.9 . . ?
H72A C72 H72B 108.3 . . ?
O1 C73 C72 105.8(12) . . ?
O1 C73 Li1 42.1(11) . . ?
C72 C73 Li1 81.2(7) . . ?
O1 C73 H73A 110.6 . . ?
C72 C73 H73A 110.6 . . ?
Li1 C73 H73A 88.7 . . ?
O1 C73 H73B 110.6 . . ?
C72 C73 H73B 110.6 . . ?
Li1 C73 H73B 152.5 . . ?
H73A C73 H73B 108.7 . . ?
O1 C74 H74A 109.5 . . ?
O1 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
O1 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O3 C75 H75A 109.5 . . ?
O3 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
O3 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O3 C76 C77 107.7(8) . . ?
O3 C76 H76A 110.2 . . ?
C77 C76 H76A 110.2 . . ?
O3 C76 H76B 110.2 . . ?
C77 C76 H76B 110.2 . . ?
H76A C76 H76B 108.5 . . ?
O4 C77 C76 108.8(8) . . ?
O4 C77 H77A 109.9 . . ?
C76 C77 H77A 109.9 . . ?
O4 C77 H77B 109.9 . . ?
C76 C77 H77B 109.9 . . ?
H77A C77 H77B 108.3 . . ?
O4 C78 H78A 109.5 . . ?
O4 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
O4 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O5 C79 H79A 109.5 . . ?
O5 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
O5 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
O5 C80 C81 115.2(8) . . ?
O5 C80 H80A 108.5 . . ?
C81 C80 H80A 108.5 . . ?
O5 C80 H80B 108.5 . . ?
C81 C80 H80B 108.5 . . ?
H80A C80 H80B 107.5 . . ?
O6 C81 C80 109.4(9) . . ?
O6 C81 H81A 109.8 . . ?
C80 C81 H81A 109.8 . . ?
O6 C81 H81B 109.8 . . ?
C80 C81 H81B 109.8 . . ?
H81A C81 H81B 108.2 . . ?
O6 C82 H82A 109.5 . . ?
O6 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
O6 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O5A Li1A O1A 114.8(7) . . ?
O5A Li1A O3A 127.4(6) . . ?
O1A Li1A O3A 117.7(8) . . ?
O5A Li1A O4A 94.2(6) . . ?
O1A Li1A O4A 98.9(7) . . ?
O3A Li1A O4A 80.1(4) . . ?
O5A Li1A O2A 96.6(5) . . ?
O1A Li1A O2A 80.4(7) . . ?
O3A Li1A O2A 90.0(6) . . ?
O4A Li1A O2A 168.4(7) . . ?
C74A O1A C73A 121.8(14) . . ?
C74A O1A Li1A 119.5(12) . . ?
C73A O1A Li1A 112.3(13) . . ?
C72A O2A C71A 109.8(8) . . ?
C72A O2A Li1A 106.9(7) . . ?
C71A O2A Li1A 124.8(6) . . ?
C76A O3A C75A 112.2(11) . . ?
C76A O3A Li1A 113.4(8) . . ?
C75A O3A Li1A 129.0(10) . . ?
C78A O4A C77A 110.3(7) . . ?
C78A O4A Li1A 120.9(5) . . ?
C77A O4A Li1A 107.8(6) . . ?
C79A O5A C80A 114.8(9) . . ?
C79A O5A Li1A 112.1(8) . . ?
C80A O5A Li1A 128.8(6) . . ?
C81A O6A C82A 112.0(7) . . ?
O2A C71A H71D 109.5 . . ?
O2A C71A H71E 109.5 . . ?
H71D C71A H71E 109.5 . . ?
O2A C71A H71F 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 109.5 . . ?
O2A C72A C73A 108.2(8) . . ?
O2A C72A H72C 110.0 . . ?
C73A C72A H72C 110.0 . . ?
O2A C72A H72D 110.0 . . ?
C73A C72A H72D 110.0 . . ?
H72C C72A H72D 108.4 . . ?
O1A C73A C72A 109.9(11) . . ?
O1A C73A H73C 109.7 . . ?
C72A C73A H73C 109.7 . . ?
O1A C73A H73D 109.7 . . ?
C72A C73A H73D 109.7 . . ?
H73C C73A H73D 108.2 . . ?
O1A C74A H74D 109.5 . . ?
O1A C74A H74E 109.5 . . ?
H74D C74A H74E 109.5 . . ?
O1A C74A H74F 109.5 . . ?
H74D C74A H74F 109.5 . . ?
H74E C74A H74F 109.5 . . ?
O3A C75A H75D 109.5 . . ?
O3A C75A H75E 109.5 . . ?
H75D C75A H75E 109.5 . . ?
O3A C75A H75F 109.5 . . ?
H75D C75A H75F 109.5 . . ?
H75E C75A H75F 109.5 . . ?
O3A C76A C77A 106.9(10) . . ?
O3A C76A H76C 110.3 . . ?
C77A C76A H76C 110.3 . . ?
O3A C76A H76D 110.3 . . ?
C77A C76A H76D 110.3 . . ?
H76C C76A H76D 108.6 . . ?
O4A C77A C76A 106.7(7) . . ?
O4A C77A H77C 110.4 . . ?
C76A C77A H77C 110.4 . . ?
O4A C77A H77D 110.4 . . ?
C76A C77A H77D 110.4 . . ?
H77C C77A H77D 108.6 . . ?
O4A C78A H78D 109.5 . . ?
O4A C78A H78E 109.5 . . ?
H78D C78A H78E 109.5 . . ?
O4A C78A H78F 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 109.5 . . ?
O5A C79A H79D 109.5 . . ?
O5A C79A H79E 109.5 . . ?
H79D C79A H79E 109.5 . . ?
O5A C79A H79F 109.5 . . ?
H79D C79A H79F 109.5 . . ?
H79E C79A H79F 109.5 . . ?
O5A C80A C81A 114.3(6) . . ?
O5A C80A H80C 108.7 . . ?
C81A C80A H80C 108.7 . . ?
O5A C80A H80D 108.7 . . ?
C81A C80A H80D 108.7 . . ?
H80C C80A H80D 107.6 . . ?
O6A C81A C80A 110.1(7) . . ?
O6A C81A H81C 109.6 . . ?
C80A C81A H81C 109.6 . . ?
O6A C81A H81D 109.6 . . ?
C80A C81A H81D 109.6 . . ?
H81C C81A H81D 108.2 . . ?
O6A C82A H82D 109.5 . . ?
O6A C82A H82E 109.5 . . ?
H82D C82A H82E 109.5 . . ?
O6A C82A H82F 109.5 . . ?
H82D C82A H82F 109.5 . . ?
H82E C82A H82F 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
C26 C1 C2 C9 1.9(2) . . . . ?
Y C1 C2 C9 59.34(12) . . . . ?
C26 C1 C2 C3 172.68(17) . . . . ?
Y C1 C2 C3 -129.89(19) . . . . ?
C26 C1 C2 Y -57.43(15) . . . . ?
C1 C2 C3 C8 135.6(2) . . . . ?
C9 C2 C3 C8 -56.3(3) . . . . ?
Y C2 C3 C8 32.0(3) . . . . ?
C1 C2 C3 C4 -43.3(3) . . . . ?
C9 C2 C3 C4 124.8(2) . . . . ?
Y C2 C3 C4 -146.89(17) . . . . ?
C8 C3 C4 C5 1.9(3) . . . . ?
C2 C3 C4 C5 -179.1(2) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
C4 C5 C6 C7 -1.8(4) . . . . ?
C5 C6 C7 C8 2.1(4) . . . . ?
C6 C7 C8 C3 -0.4(3) . . . . ?
C4 C3 C8 C7 -1.6(3) . . . . ?
C2 C3 C8 C7 179.48(19) . . . . ?
C1 C2 C9 C10 -144.3(2) . . . . ?
C3 C2 C9 C10 46.1(3) . . . . ?
Y C2 C9 C10 -74.4(2) . . . . ?
C1 C2 C9 C25 -1.7(2) . . . . ?
C3 C2 C9 C25 -171.29(19) . . . . ?
Y C2 C9 C25 68.20(12) . . . . ?
C1 C2 C9 Y -69.93(14) . . . . ?
C3 C2 C9 Y 120.5(2) . . . . ?
C2 C9 C10 C17 142.0(2) . . . . ?
C25 C9 C10 C17 -0.7(2) . . . . ?
Y C9 C10 C17 68.01(13) . . . . ?
C2 C9 C10 C11 -40.7(3) . . . . ?
C25 C9 C10 C11 176.69(18) . . . . ?
Y C9 C10 C11 -114.64(19) . . . . ?
C2 C9 C10 Y 74.0(2) . . . . ?
C25 C9 C10 Y -68.67(12) . . . . ?
C17 C10 C11 C12 151.6(2) . . . . ?
C9 C10 C11 C12 -25.3(3) . . . . ?
Y C10 C11 C12 -107.1(2) . . . . ?
C17 C10 C11 C16 -28.1(3) . . . . ?
C9 C10 C11 C16 155.0(2) . . . . ?
Y C10 C11 C16 73.2(2) . . . . ?
C16 C11 C12 C13 -1.9(3) . . . . ?
C10 C11 C12 C13 178.3(2) . . . . ?
C11 C12 C13 C14 1.5(4) . . . . ?
C12 C13 C14 C15 0.4(4) . . . . ?
C13 C14 C15 C16 -1.7(4) . . . . ?
C14 C15 C16 C11 1.2(3) . . . . ?
C12 C11 C16 C15 0.6(3) . . . . ?
C10 C11 C16 C15 -179.65(19) . . . . ?
C9 C10 C17 C18 -0.6(2) . . . . ?
C11 C10 C17 C18 -178.06(18) . . . . ?
Y C10 C17 C18 57.16(14) . . . . ?
C9 C10 C17 Y -57.74(12) . . . . ?
C11 C10 C17 Y 124.79(19) . . . . ?
C10 C17 C18 C25 1.6(2) . . . . ?
Y C17 C18 C25 60.30(11) . . . . ?
C10 C17 C18 C19 175.05(16) . . . . ?
Y C17 C18 C19 -126.23(17) . . . . ?
C10 C17 C18 Y -58.72(14) . . . . ?
C17 C18 C19 C20 -35.7(3) . . . . ?
C25 C18 C19 C20 135.9(2) . . . . ?
Y C18 C19 C20 -137.98(14) . . . . ?
C17 C18 C19 C24 141.40(19) . . . . ?
C25 C18 C19 C24 -47.0(3) . . . . ?
Y C18 C19 C24 39.1(2) . . . . ?
C24 C19 C20 C21 0.7(3) . . . . ?
C18 C19 C20 C21 177.96(17) . . . . ?
C19 C20 C21 C22 -0.9(3) . . . . ?
C20 C21 C22 C23 0.4(3) . . . . ?
C21 C22 C23 C24 0.3(3) . . . . ?
C22 C23 C24 C19 -0.5(3) . . . . ?
C20 C19 C24 C23 0.0(3) . . . . ?
C18 C19 C24 C23 -177.16(17) . . . . ?
C17 C18 C25 C26 -143.2(2) . . . . ?
C19 C18 C25 C26 44.2(3) . . . . ?
Y C18 C25 C26 -71.8(2) . . . . ?
C17 C18 C25 C9 -1.9(2) . . . . ?
C19 C18 C25 C9 -174.51(18) . . . . ?
Y C18 C25 C9 69.50(12) . . . . ?
C17 C18 C25 Y -71.42(13) . . . . ?
C19 C18 C25 Y 115.99(19) . . . . ?
C2 C9 C25 C18 -151.84(15) . . . . ?
C10 C9 C25 C18 1.6(2) . . . . ?
Y C9 C25 C18 -75.76(12) . . . . ?
C2 C9 C25 C26 1.0(2) . . . . ?
C10 C9 C25 C26 154.46(15) . . . . ?
Y C9 C25 C26 77.06(13) . . . . ?
C2 C9 C25 Y -76.08(13) . . . . ?
C10 C9 C25 Y 77.39(13) . . . . ?
C2 C1 C26 C25 -1.3(2) . . . . ?
Y C1 C26 C25 -58.98(12) . . . . ?
C2 C1 C26 C27 -176.31(17) . . . . ?
Y C1 C26 C27 126.02(18) . . . . ?
C2 C1 C26 Y 57.68(15) . . . . ?
C18 C25 C26 C1 141.5(2) . . . . ?
C9 C25 C26 C1 0.2(2) . . . . ?
Y C25 C26 C1 70.12(13) . . . . ?
C18 C25 C26 C27 -44.0(3) . . . . ?
C9 C25 C26 C27 174.67(18) . . . . ?
Y C25 C26 C27 -115.36(19) . . . . ?
C18 C25 C26 Y 71.4(2) . . . . ?
C9 C25 C26 Y -69.97(12) . . . . ?
C1 C26 C27 C28 146.28(19) . . . . ?
C25 C26 C27 C28 -27.4(3) . . . . ?
Y C26 C27 C28 -111.30(18) . . . . ?
C1 C26 C27 C32 -30.5(3) . . . . ?
C25 C26 C27 C32 155.77(19) . . . . ?
Y C26 C27 C32 71.9(2) . . . . ?
C32 C27 C28 C29 -1.0(3) . . . . ?
C26 C27 C28 C29 -177.83(18) . . . . ?
C27 C28 C29 C30 0.5(3) . . . . ?
C28 C29 C30 C31 0.2(3) . . . . ?
C29 C30 C31 C32 -0.6(3) . . . . ?
C30 C31 C32 C27 0.1(3) . . . . ?
C28 C27 C32 C31 0.6(3) . . . . ?
C26 C27 C32 C31 177.56(17) . . . . ?
C58 C33 C34 C41 -1.6(2) . . . . ?
Y C33 C34 C41 -58.63(11) . . . . ?
C58 C33 C34 C35 179.68(17) . . . . ?
Y C33 C34 C35 122.60(18) . . . . ?
C58 C33 C34 Y 57.08(14) . . . . ?
C33 C34 C35 C36 35.1(3) . . . . ?
C41 C34 C35 C36 -143.4(2) . . . . ?
Y C34 C35 C36 136.97(16) . . . . ?
C33 C34 C35 C40 -143.32(19) . . . . ?
C41 C34 C35 C40 38.2(3) . . . . ?
Y C34 C35 C40 -41.4(2) . . . . ?
C40 C35 C36 C37 -1.5(3) . . . . ?
C34 C35 C36 C37 -179.93(19) . . . . ?
C35 C36 C37 C38 0.7(3) . . . . ?
C36 C37 C38 C39 0.2(4) . . . . ?
C37 C38 C39 C40 -0.3(4) . . . . ?
C38 C39 C40 C35 -0.5(3) . . . . ?
C36 C35 C40 C39 1.4(3) . . . . ?
C34 C35 C40 C39 179.80(19) . . . . ?
C33 C34 C41 C42 146.9(2) . . . . ?
C35 C34 C41 C42 -34.4(4) . . . . ?
Y C34 C41 C42 75.1(2) . . . . ?
C33 C34 C41 C57 1.1(2) . . . . ?
C35 C34 C41 C57 179.79(18) . . . . ?
Y C34 C41 C57 -70.63(12) . . . . ?
C33 C34 C41 Y 71.77(13) . . . . ?
C35 C34 C41 Y -109.59(19) . . . . ?
C57 C41 C42 C49 -0.3(2) . . . . ?
C34 C41 C42 C49 -146.0(2) . . . . ?
Y C41 C42 C49 -70.66(13) . . . . ?
C57 C41 C42 C43 -168.13(18) . . . . ?
C34 C41 C42 C43 46.2(3) . . . . ?
Y C41 C42 C43 121.56(19) . . . . ?
C57 C41 C42 Y 70.32(12) . . . . ?
C34 C41 C42 Y -75.3(2) . . . . ?
C49 C42 C43 C48 -143.9(2) . . . . ?
C41 C42 C43 C48 21.9(3) . . . . ?
Y C42 C43 C48 107.9(2) . . . . ?
C49 C42 C43 C44 33.2(3) . . . . ?
C41 C42 C43 C44 -161.00(18) . . . . ?
Y C42 C43 C44 -75.0(2) . . . . ?
C48 C43 C44 C45 -1.8(3) . . . . ?
C42 C43 C44 C45 -179.07(18) . . . . ?
C43 C44 C45 C46 0.7(3) . . . . ?
C44 C45 C46 C47 0.2(4) . . . . ?
C45 C46 C47 C48 0.0(4) . . . . ?
C46 C47 C48 C43 -1.2(4) . . . . ?
C44 C43 C48 C47 2.1(3) . . . . ?
C42 C43 C48 C47 179.3(2) . . . . ?
C41 C42 C49 C50 1.0(2) . . . . ?
C43 C42 C49 C50 169.60(17) . . . . ?
Y C42 C49 C50 -57.79(14) . . . . ?
C41 C42 C49 Y 58.83(12) . . . . ?
C43 C42 C49 Y -132.61(18) . . . . ?
C42 C49 C50 C57 -1.3(2) . . . . ?
Y C49 C50 C57 -58.58(12) . . . . ?
C42 C49 C50 C51 -176.13(17) . . . . ?
Y C49 C50 C51 126.60(18) . . . . ?
C42 C49 C50 Y 57.28(14) . . . . ?
C49 C50 C51 C56 -136.75(19) . . . . ?
C57 C50 C51 C56 49.7(3) . . . . ?
Y C50 C51 C56 -33.3(2) . . . . ?
C49 C50 C51 C52 43.6(3) . . . . ?
C57 C50 C51 C52 -130.0(2) . . . . ?
Y C50 C51 C52 146.98(15) . . . . ?
C56 C51 C52 C53 -1.4(3) . . . . ?
C50 C51 C52 C53 178.3(2) . . . . ?
C51 C52 C53 C54 -0.2(4) . . . . ?
C52 C53 C54 C55 1.5(4) . . . . ?
C53 C54 C55 C56 -1.2(3) . . . . ?
C54 C55 C56 C51 -0.5(3) . . . . ?
C52 C51 C56 C55 1.7(3) . . . . ?
C50 C51 C56 C55 -177.95(17) . . . . ?
C49 C50 C57 C58 147.1(2) . . . . ?
C51 C50 C57 C58 -38.4(3) . . . . ?
Y C50 C57 C58 77.3(2) . . . . ?
C49 C50 C57 C41 1.0(2) . . . . ?
C51 C50 C57 C41 175.50(18) . . . . ?
Y C50 C57 C41 -68.81(12) . . . . ?
C49 C50 C57 Y 69.83(13) . . . . ?
C51 C50 C57 Y -115.69(19) . . . . ?
C42 C41 C57 C58 -157.06(15) . . . . ?
C34 C41 C57 C58 -0.4(2) . . . . ?
Y C41 C57 C58 -79.11(13) . . . . ?
C42 C41 C57 C50 -0.4(2) . . . . ?
C34 C41 C57 C50 156.26(15) . . . . ?
Y C41 C57 C50 77.52(12) . . . . ?
C42 C41 C57 Y -77.95(12) . . . . ?
C34 C41 C57 Y 78.73(12) . . . . ?
C34 C33 C58 C57 1.3(2) . . . . ?
Y C33 C58 C57 57.57(11) . . . . ?
C34 C33 C58 C59 171.42(17) . . . . ?
Y C33 C58 C59 -132.33(18) . . . . ?
C34 C33 C58 Y -56.26(14) . . . . ?
C50 C57 C58 C33 -146.5(2) . . . . ?
C41 C57 C58 C33 -0.5(2) . . . . ?
Y C57 C58 C33 -69.82(13) . . . . ?
C50 C57 C58 C59 44.4(3) . . . . ?
C41 C57 C58 C59 -169.68(18) . . . . ?
Y C57 C58 C59 121.04(19) . . . . ?
C50 C57 C58 Y -76.6(2) . . . . ?
C41 C57 C58 Y 69.29(12) . . . . ?
C33 C58 C59 C60 -149.00(19) . . . . ?
C57 C58 C59 C60 18.5(3) . . . . ?
Y C58 C59 C60 104.0(2) . . . . ?
C33 C58 C59 C64 28.6(3) . . . . ?
C57 C58 C59 C64 -163.95(19) . . . . ?
Y C58 C59 C64 -78.4(2) . . . . ?
C64 C59 C60 C61 1.6(3) . . . . ?
C58 C59 C60 C61 179.20(18) . . . . ?
C59 C60 C61 C62 -1.2(3) . . . . ?
C60 C61 C62 C63 -0.1(3) . . . . ?
C61 C62 C63 C64 1.0(3) . . . . ?
C62 C63 C64 C59 -0.6(3) . . . . ?
C60 C59 C64 C63 -0.7(3) . . . . ?
C58 C59 C64 C63 -178.35(18) . . . . ?
C71 O2 C72 C73 170.2(8) . . . . ?
Li1 O2 C72 C73 26.4(10) . . . . ?
C74 O1 C73 C72 -168.9(15) . . . . ?
Li1 O1 C73 C72 56.6(13) . . . . ?
C74 O1 C73 Li1 134(2) . . . . ?
O2 C72 C73 O1 -54.0(14) . . . . ?
O2 C72 C73 Li1 -19.5(7) . . . . ?
C75 O3 C76 C77 -172.4(9) . . . . ?
Li1 O3 C76 C77 41.4(9) . . . . ?
C78 O4 C77 C76 -179.9(8) . . . . ?
Li1 O4 C77 C76 35.2(12) . . . . ?
O3 C76 C77 O4 -49.9(12) . . . . ?
C79 O5 C80 C81 77.6(14) . . . . ?
Li1 O5 C80 C81 -120.8(10) . . . . ?
C82 O6 C81 C80 -173.5(8) . . . . ?
O5 C80 C81 O6 68.4(12) . . . . ?
C71A O2A C72A C73A -177.3(10) . . . . ?
Li1A O2A C72A C73A 44.7(11) . . . . ?
C74A O1A C73A C72A -176.4(14) . . . . ?
Li1A O1A C73A C72A 32.1(14) . . . . ?
O2A C72A C73A O1A -52.0(14) . . . . ?
C75A O3A C76A C77A -166.1(12) . . . . ?
Li1A O3A C76A C77A 37.4(11) . . . . ?
C78A O4A C77A C76A 179.4(7) . . . . ?
Li1A O4A C77A C76A 45.5(9) . . . . ?
O3A C76A C77A O4A -54.4(11) . . . . ?
C79A O5A C80A C81A 70.5(11) . . . . ?
Li1A O5A C80A C81A -135.2(7) . . . . ?
C82A O6A C81A C80A -175.8(7) . . . . ?
O5A C80A C81A O6A 69.3(9) . . . . ?

_refine_diff_density_max         1.322
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.076



####################################################################### 
# 
# 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_s23uh16_sq
_database_code_depnum_ccdc_archive 'CCDC 2357830'
_audit_update_record             
;
2024-06-18 deposited with the CCDC.	2024-07-09 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         
'C80 H76 Cl5 Mg O4 Y2, C20 H40 Cl Mg O5 [+ solvent]'
_chemical_formula_sum            'C100 H116 Cl6 Mg2 O9 Y2'
_chemical_formula_weight         1901.06

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'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'

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

_cell_length_a                   14.8775(4)
_cell_length_b                   21.4215(8)
_cell_length_c                   37.4724(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11942.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7699
_cell_measurement_theta_min      3.8080
_cell_measurement_theta_max      67.8880

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.057
_exptl_crystal_F_000             3968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.983
_shelx_estimated_absorpt_T_min   0.796
_shelx_estimated_absorpt_T_max   0.943
_exptl_absorpt_correction_T_min  0.86108
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.56a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.827
_oxdiff_exptl_absorpt_empirical_full_max 1.242
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            76884
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_av_R_equivalents  0.1021
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.617
_diffrn_reflns_theta_max         68.250
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11118
_reflns_number_gt                7589
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.42.56a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.56a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.56a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  
;
 SHELXL-2019/2 (Sheldrick, 2019)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
 The Y-complex is lying on a two fold axis and shows disorder in one of the THF 
 ligands in the ratio 1:1. The MgCl(THF)5 counter ion is lying on a mirror plane
 and is completely disordered in the ratio 1:1. It was refined with bond lengths 
 and ADP restraints.
 The asymmetric unit contains additionally at least one THF molecule in total which 
 was distributed over several partly occupied and heavily disordered THF molecules.
 Refinement of those was pointless hence the PLATON program Squeeze was employed. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0766P)²+1.5965P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         11118
_refine_ls_number_parameters     670
_refine_ls_number_restraints     175
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1511
_refine_ls_wR_factor_gt          0.1358
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_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
Y Y 0.61854(2) 0.68980(2) 0.54183(2) 0.03664(10) Uani 1 1 d . . . . .
Cl1 Cl 0.73925(8) 0.750000 0.500000 0.0374(3) Uani 1 2 d S T P . .
Cl2 Cl 0.54326(6) 0.80473(5) 0.53313(3) 0.0404(2) Uani 1 1 d . . . . .
Cl3 Cl 0.43991(6) 0.66530(5) 0.54401(3) 0.0449(2) Uani 1 1 d . . . . .
Mg1 Mg 0.41576(13) 0.750000 0.500000 0.0439(5) Uani 1 2 d S T P . .
O1 O 0.64866(18) 0.59548(13) 0.51398(8) 0.0420(7) Uani 1 1 d . . . . .
O2 O 0.31748(19) 0.70454(15) 0.47223(8) 0.0504(8) Uani 1 1 d . . . . .
C1 C 0.6518(3) 0.73428(19) 0.60502(10) 0.0381(9) Uani 1 1 d . . . . .
H1 H 0.635492 0.777409 0.612907 0.046 Uiso 1 1 calc R U . . .
C2 C 0.5988(3) 0.6807(2) 0.61168(11) 0.0420(9) Uani 1 1 d . . . . .
C3 C 0.5144(3) 0.6832(2) 0.63227(11) 0.0453(10) Uani 1 1 d . . . . .
C4 C 0.4578(3) 0.7342(2) 0.63037(13) 0.0519(11) Uani 1 1 d . . . . .
H4 H 0.472848 0.767267 0.614594 0.062 Uiso 1 1 calc R U . . .
C5 C 0.3795(3) 0.7391(3) 0.65058(15) 0.0689(15) Uani 1 1 d . . . . .
H5 H 0.342531 0.775182 0.649015 0.083 Uiso 1 1 calc R U . . .
C6 C 0.3569(4) 0.6901(3) 0.67307(17) 0.0843(19) Uani 1 1 d . . . . .
H6 H 0.302883 0.691798 0.686561 0.101 Uiso 1 1 calc R U . . .
C7 C 0.4128(4) 0.6386(3) 0.67589(16) 0.0757(17) Uani 1 1 d . . . . .
H7 H 0.397617 0.605588 0.691681 0.091 Uiso 1 1 calc R U . . .
C8 C 0.4913(3) 0.6351(2) 0.65568(14) 0.0601(13) Uani 1 1 d . . . . .
H8 H 0.529329 0.599682 0.657854 0.072 Uiso 1 1 calc R U . . .
C9 C 0.6503(3) 0.6274(2) 0.60079(11) 0.0420(9) Uani 1 1 d . . . . .
C10 C 0.6525(3) 0.5604(2) 0.59994(12) 0.0476(10) Uani 1 1 d . . . . .
C11 C 0.5824(4) 0.5146(2) 0.60738(13) 0.0548(12) Uani 1 1 d . . . . .
C12 C 0.4909(4) 0.5258(3) 0.60045(15) 0.0649(14) Uani 1 1 d . . . . .
H12 H 0.472630 0.565602 0.591926 0.078 Uiso 1 1 calc R U . . .
C13 C 0.4264(5) 0.4795(3) 0.60586(18) 0.0840(19) Uani 1 1 d . . . . .
H13 H 0.365198 0.487487 0.600298 0.101 Uiso 1 1 calc R U . . .
C14 C 0.4519(5) 0.4214(3) 0.6195(2) 0.092(2) Uani 1 1 d . . . . .
H14 H 0.408326 0.389621 0.623018 0.110 Uiso 1 1 calc R U . . .
C15 C 0.5404(5) 0.4107(3) 0.62765(19) 0.088(2) Uani 1 1 d . . . . .
H15 H 0.557230 0.371799 0.637787 0.106 Uiso 1 1 calc R U . . .
C16 C 0.6063(4) 0.4559(2) 0.62140(16) 0.0683(15) Uani 1 1 d . . . . .
H16 H 0.667451 0.446985 0.626627 0.082 Uiso 1 1 calc R U . . .
C17 C 0.7386(3) 0.5443(2) 0.58784(13) 0.0512(11) Uani 1 1 d . . . . .
H17 H 0.759094 0.502466 0.585688 0.061 Uiso 1 1 calc R U . . .
C18 C 0.7918(3) 0.5971(2) 0.57916(11) 0.0443(10) Uani 1 1 d . . . . .
C19 C 0.8786(3) 0.5929(2) 0.56106(12) 0.0476(10) Uani 1 1 d . . . . .
C20 C 0.9320(3) 0.5386(2) 0.56492(15) 0.0614(13) Uani 1 1 d . . . . .
H20 H 0.913053 0.506558 0.580741 0.074 Uiso 1 1 calc R U . . .
C21 C 1.0108(4) 0.5315(3) 0.54615(17) 0.0748(17) Uani 1 1 d . . . . .
H21 H 1.044430 0.493980 0.548454 0.090 Uiso 1 1 calc R U . . .
C22 C 1.0411(4) 0.5780(3) 0.52415(18) 0.0777(17) Uani 1 1 d . . . . .
H22 H 1.096271 0.573377 0.511653 0.093 Uiso 1 1 calc R U . . .
C23 C 0.9901(3) 0.6326(3) 0.52024(14) 0.0613(13) Uani 1 1 d . . . . .
H23 H 1.010394 0.664986 0.504933 0.074 Uiso 1 1 calc R U . . .
C24 C 0.9104(3) 0.6391(2) 0.53868(12) 0.0503(11) Uani 1 1 d . . . . .
H24 H 0.876455 0.676354 0.535890 0.060 Uiso 1 1 calc R U . . .
C25 C 0.7370(3) 0.6502(2) 0.58793(11) 0.0394(9) Uani 1 1 d . . . . .
C26 C 0.7381(3) 0.71714(19) 0.59108(11) 0.0379(9) Uani 1 1 d . . . . .
C27 C 0.8116(3) 0.7622(2) 0.58864(11) 0.0409(9) Uani 1 1 d . . . . .
C28 C 0.9009(3) 0.7453(2) 0.59537(13) 0.0526(11) Uani 1 1 d . . . . .
H28 H 0.914707 0.702900 0.600292 0.063 Uiso 1 1 calc R U . . .
C29 C 0.9694(3) 0.7889(3) 0.59503(15) 0.0636(14) Uani 1 1 d . . . . .
H29 H 1.029164 0.776231 0.600263 0.076 Uiso 1 1 calc R U . . .
C30 C 0.9516(3) 0.8506(3) 0.58714(14) 0.0641(14) Uani 1 1 d . . . . .
H30 H 0.999007 0.880310 0.586203 0.077 Uiso 1 1 calc R U . . .
C31 C 0.8644(3) 0.8686(3) 0.58066(14) 0.0604(13) Uani 1 1 d . . . . .
H31 H 0.851353 0.911155 0.575895 0.073 Uiso 1 1 calc R U . . .
C32 C 0.7961(3) 0.8255(2) 0.58101(12) 0.0492(11) Uani 1 1 d . . . . .
H32 H 0.736636 0.838973 0.575941 0.059 Uiso 1 1 calc R U . . .
C33 C 0.5867(3) 0.5444(2) 0.50958(14) 0.0512(11) Uani 1 1 d . . . . .
H33A H 0.547337 0.551572 0.488674 0.061 Uiso 1 1 calc R U . . .
H33B H 0.548676 0.539600 0.531076 0.061 Uiso 1 1 calc R U . . .
C34 C 0.6445(3) 0.4873(2) 0.50402(18) 0.0662(15) Uani 1 1 d . . . . .
H34A H 0.618827 0.460024 0.485275 0.079 Uiso 1 1 calc R U . . .
H34B H 0.650190 0.463067 0.526398 0.079 Uiso 1 1 calc R U . . .
C35 C 0.7357(3) 0.5136(2) 0.49241(15) 0.0592(13) Uani 1 1 d . . . . .
H35A H 0.782329 0.505056 0.510615 0.071 Uiso 1 1 calc R U . . .
H35B H 0.754919 0.495276 0.469396 0.071 Uiso 1 1 calc R U . . .
C36 C 0.7198(3) 0.5822(2) 0.48876(13) 0.0525(11) Uani 1 1 d . . . . .
H36A H 0.774751 0.606088 0.494698 0.063 Uiso 1 1 calc R U . . .
H36B H 0.700947 0.592845 0.464163 0.063 Uiso 1 1 calc R U . . .
C37 C 0.2430(3) 0.6701(2) 0.48744(14) 0.0591(13) Uani 1 1 d . . . . .
H37A H 0.198685 0.698612 0.498499 0.071 Uiso 0.50(3) 1 calc R U P A 1
H37B H 0.264186 0.639960 0.505630 0.071 Uiso 0.50(3) 1 calc R U P A 1
H37C H 0.219384 0.691219 0.508980 0.071 Uiso 0.50(3) 1 calc R U P A 2
H37D H 0.261305 0.627074 0.493837 0.071 Uiso 0.50(3) 1 calc R U P A 2
C38 C 0.2013(15) 0.6353(11) 0.4544(4) 0.072(5) Uani 0.50(3) 1 d . . P A 1
H38A H 0.222817 0.591627 0.453349 0.087 Uiso 0.50(3) 1 calc R U P A 1
H38B H 0.134887 0.635142 0.455875 0.087 Uiso 0.50(3) 1 calc R U P A 1
C38A C 0.1745(10) 0.6697(15) 0.4581(4) 0.076(6) Uani 0.50(3) 1 d . . P A 2
H38C H 0.135062 0.632554 0.459891 0.091 Uiso 0.50(3) 1 calc R U P A 2
H38D H 0.136889 0.707770 0.458869 0.091 Uiso 0.50(3) 1 calc R U P A 2
C39 C 0.2292(4) 0.6676(4) 0.42516(16) 0.084(2) Uani 1 1 d . . . . .
H39A H 0.186105 0.701431 0.419427 0.101 Uiso 0.50(3) 1 calc R U P A 1
H39B H 0.234023 0.639566 0.404264 0.101 Uiso 0.50(3) 1 calc R U P A 1
H39C H 0.200324 0.692613 0.406098 0.101 Uiso 0.50(3) 1 calc R U P A 2
H39D H 0.235554 0.624105 0.416676 0.101 Uiso 0.50(3) 1 calc R U P A 2
C40 C 0.3182(4) 0.6941(3) 0.43431(14) 0.0800(19) Uani 1 1 d . . . . .
H40A H 0.366679 0.664510 0.427777 0.096 Uiso 1 1 calc R U . . .
H40B H 0.328230 0.733796 0.421404 0.096 Uiso 1 1 calc R U . . .
Mg2 Mg 0.7932(3) 0.7647(2) 0.7508(4) 0.0872(13) Uani 0.5 1 d . . P B -1
Cl4 Cl 0.9534(3) 0.7725(2) 0.7465(4) 0.144(3) Uani 0.5 1 d . . P B -1
O3 O 0.7886(17) 0.6905(12) 0.7873(6) 0.129(10) Uani 0.5 1 d D U P B -1
C41 C 0.8318(14) 0.6908(8) 0.8214(4) 0.101(5) Uani 0.5 1 d D U P B -1
H41A H 0.791028 0.707667 0.839910 0.121 Uiso 0.5 1 calc R U P B -1
H41B H 0.886953 0.716667 0.820728 0.121 Uiso 0.5 1 calc R U P B -1
C42 C 0.8545(14) 0.6242(9) 0.8290(6) 0.083(6) Uani 0.5 1 d D U P B -1
H42A H 0.853159 0.615818 0.855008 0.099 Uiso 0.5 1 calc R U P B -1
H42B H 0.914800 0.613537 0.819682 0.099 Uiso 0.5 1 calc R U P B -1
C43 C 0.7821(16) 0.5872(10) 0.8099(6) 0.137(10) Uani 0.5 1 d D U P B -1
H43A H 0.800604 0.543742 0.804819 0.165 Uiso 0.5 1 calc R U P B -1
H43B H 0.724021 0.587649 0.822776 0.165 Uiso 0.5 1 calc R U P B -1
C44 C 0.7812(18) 0.6274(11) 0.7772(6) 0.193(10) Uani 0.5 1 d D U P B -1
H44A H 0.832012 0.615911 0.761459 0.231 Uiso 0.5 1 calc R U P B -1
H44B H 0.724576 0.620798 0.763891 0.231 Uiso 0.5 1 calc R U P B -1
O4 O 0.7800(15) 0.8299(11) 0.7952(6) 0.162(10) Uani 0.5 1 d D U P B -1
C45 C 0.8584(12) 0.8451(7) 0.8169(5) 0.108(5) Uani 0.5 1 d D U P B -1
H45A H 0.914647 0.840704 0.803042 0.129 Uiso 0.5 1 calc R U P B -1
H45B H 0.861695 0.818234 0.838354 0.129 Uiso 0.5 1 calc R U P B -1
C46 C 0.8415(11) 0.9127(7) 0.8270(5) 0.090(4) Uani 0.5 1 d D U P B -1
H46A H 0.882477 0.940537 0.813571 0.108 Uiso 0.5 1 calc R U P B -1
H46B H 0.851801 0.918970 0.852810 0.108 Uiso 0.5 1 calc R U P B -1
C47 C 0.7392(12) 0.9278(9) 0.8171(6) 0.141(8) Uani 0.5 1 d D U P B -1
H47A H 0.706033 0.944733 0.837846 0.170 Uiso 0.5 1 calc R U P B -1
H47B H 0.735058 0.957656 0.796966 0.170 Uiso 0.5 1 calc R U P B -1
C48 C 0.7034(13) 0.8604(8) 0.8061(5) 0.124(6) Uani 0.5 1 d D U P B -1
H48A H 0.675334 0.838941 0.826692 0.149 Uiso 0.5 1 calc R U P B -1
H48B H 0.659028 0.863166 0.786464 0.149 Uiso 0.5 1 calc R U P B -1
O5 O 0.6499(5) 0.7629(4) 0.7469(6) 0.091(3) Uani 0.5 1 d D U P B -1
C49 C 0.5975(10) 0.7923(8) 0.7195(4) 0.109(5) Uani 0.5 1 d D U P B -1
H49A H 0.602144 0.768425 0.696978 0.130 Uiso 0.5 1 calc R U P B -1
H49B H 0.619295 0.835265 0.715232 0.130 Uiso 0.5 1 calc R U P B -1
C50 C 0.5028(12) 0.7935(9) 0.7321(6) 0.125(7) Uani 0.5 1 d D U P B -1
H50A H 0.462426 0.774239 0.714229 0.150 Uiso 0.5 1 calc R U P B -1
H50B H 0.482889 0.836871 0.736542 0.150 Uiso 0.5 1 calc R U P B -1
C51 C 0.5025(15) 0.7568(11) 0.7658(7) 0.184(12) Uani 0.5 1 d D U P B -1
H51A H 0.482413 0.783510 0.785810 0.221 Uiso 0.5 1 calc R U P B -1
H51B H 0.460301 0.721292 0.763642 0.221 Uiso 0.5 1 calc R U P B -1
C52 C 0.5930(11) 0.7337(9) 0.7728(5) 0.120(6) Uani 0.5 1 d D U P B -1
H52A H 0.612211 0.744891 0.797230 0.144 Uiso 0.5 1 calc R U P B -1
H52B H 0.595142 0.687718 0.770223 0.144 Uiso 0.5 1 calc R U P B -1
O6 O 0.7945(11) 0.6989(9) 0.7096(4) 0.076(5) Uani 0.5 1 d D U P B -1
C53 C 0.8752(13) 0.6799(11) 0.6903(7) 0.145(9) Uani 0.5 1 d D U P B -1
H53A H 0.928245 0.682908 0.706183 0.174 Uiso 0.5 1 calc R U P B -1
H53B H 0.884952 0.707643 0.669572 0.174 Uiso 0.5 1 calc R U P B -1
C54 C 0.8632(15) 0.6142(12) 0.6781(9) 0.126(12) Uani 0.5 1 d D U P B -1
H54A H 0.896638 0.584765 0.693517 0.151 Uiso 0.5 1 calc R U P B -1
H54B H 0.883685 0.609017 0.653095 0.151 Uiso 0.5 1 calc R U P B -1
C55 C 0.7632(10) 0.6043(7) 0.6812(4) 0.078(4) Uani 0.5 1 d D U P B -1
H55A H 0.738100 0.589322 0.658261 0.094 Uiso 0.5 1 calc R U P B -1
H55B H 0.749642 0.573174 0.699937 0.094 Uiso 0.5 1 calc R U P B -1
C56 C 0.7242(8) 0.6663(6) 0.6907(3) 0.080(4) Uani 0.5 1 d D U P B -1
H56A H 0.706473 0.689548 0.668995 0.096 Uiso 0.5 1 calc R U P B -1
H56B H 0.670600 0.661148 0.706129 0.096 Uiso 0.5 1 calc R U P B -1
O7 O 0.7853(9) 0.8374(7) 0.7127(3) 0.082(4) Uani 0.5 1 d D U P B -1
C57 C 0.7959(10) 0.8420(6) 0.6752(3) 0.077(3) Uani 0.5 1 d D U P B -1
H57A H 0.755581 0.812329 0.662859 0.093 Uiso 0.5 1 calc R U P B -1
H57B H 0.858753 0.832882 0.668285 0.093 Uiso 0.5 1 calc R U P B -1
C58 C 0.7717(16) 0.9082(8) 0.6661(5) 0.112(6) Uani 0.5 1 d D U P B -1
H58A H 0.706677 0.916403 0.669220 0.134 Uiso 0.5 1 calc R U P B -1
H58B H 0.790053 0.919379 0.641502 0.134 Uiso 0.5 1 calc R U P B -1
C59 C 0.828(2) 0.9409(12) 0.6938(6) 0.191(11) Uani 0.5 1 d D U P B -1
H59A H 0.892774 0.939240 0.688276 0.229 Uiso 0.5 1 calc R U P B -1
H59B H 0.808835 0.984728 0.697484 0.229 Uiso 0.5 1 calc R U P B -1
C60 C 0.8030(16) 0.8997(8) 0.7247(5) 0.165(8) Uani 0.5 1 d D U P B -1
H60A H 0.852762 0.899130 0.742250 0.198 Uiso 0.5 1 calc R U P B -1
H60B H 0.748923 0.916590 0.736736 0.198 Uiso 0.5 1 calc R U P B -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
Y O1 2.318(3) . ?
Y C1 2.600(4) . ?
Y C25 2.609(4) . ?
Y C9 2.626(4) . ?
Y C26 2.629(4) . ?
Y C2 2.641(4) . ?
Y Cl1 2.7101(9) . ?
Y Cl3 2.7102(10) . ?
Y Cl2 2.7244(10) . ?
Y Cl2 3.0263(10) 4_566 ?
Y Mg1 3.6362(16) . ?
Y Y 4.0594(7) 4_566 ?
Cl2 Mg1 2.5524(17) . ?
Cl3 Mg1 2.4780(11) . ?
Mg1 O2 2.042(3) . ?
Mg1 O2 2.042(3) 4_566 ?
O1 C33 1.439(5) . ?
O1 C36 1.447(5) . ?
O2 C40 1.439(6) . ?
O2 C37 1.448(5) . ?
C1 C2 1.415(6) . ?
C1 C26 1.434(5) . ?
C1 H1 1.0000 . ?
C2 C9 1.436(6) . ?
C2 C3 1.474(5) . ?
C3 C4 1.382(6) . ?
C3 C8 1.396(6) . ?
C4 C5 1.393(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.394(7) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.435(6) . ?
C9 C25 1.460(6) . ?
C10 C17 1.402(6) . ?
C10 C11 1.459(6) . ?
C11 C12 1.407(7) . ?
C11 C16 1.409(7) . ?
C12 C13 1.394(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.398(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.370(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.398(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.419(6) . ?
C17 H17 0.9500 . ?
C18 C25 1.437(6) . ?
C18 C19 1.461(6) . ?
C19 C24 1.380(7) . ?
C19 C20 1.416(6) . ?
C20 C21 1.376(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.371(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.400(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.439(6) . ?
C26 C27 1.461(6) . ?
C27 C28 1.399(6) . ?
C27 C32 1.407(6) . ?
C28 C29 1.382(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.381(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.374(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.372(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.510(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.533(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.494(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38A 1.499(15) . ?
C37 C38 1.572(16) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 H37C 0.9900 . ?
C37 H37D 0.9900 . ?
C38 C39 1.360(17) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38A C39 1.479(16) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C39 C40 1.481(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 H39C 0.9900 . ?
C39 H39D 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
Mg2 O6 2.091(17) . ?
Mg2 O3 2.10(3) . ?
Mg2 O7 2.116(17) . ?
Mg2 O5 2.137(9) . ?
Mg2 O4 2.18(2) . ?
Mg2 Cl4 2.395(6) . ?
O3 C44 1.409(18) . ?
O3 C41 1.430(17) . ?
C41 C42 1.495(16) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.516(17) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.497(17) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
O4 C48 1.375(17) . ?
O4 C45 1.459(17) . ?
C45 C46 1.516(15) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.598(16) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.595(16) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
O5 C49 1.432(16) . ?
O5 C52 1.432(15) . ?
C49 C50 1.485(15) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.486(16) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.458(16) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
O6 C56 1.442(15) . ?
O6 C53 1.458(16) . ?
C53 C54 1.491(17) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.508(17) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.493(14) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
O7 C57 1.417(14) . ?
O7 C60 1.431(17) . ?
C57 C58 1.502(15) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.506(17) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.503(17) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y C1 133.85(12) . . ?
O1 Y C25 83.35(12) . . ?
C1 Y C25 52.23(13) . . ?
O1 Y C9 84.27(12) . . ?
C1 Y C9 52.11(13) . . ?
C25 Y C9 32.39(12) . . ?
O1 Y C26 112.30(11) . . ?
C1 Y C26 31.82(12) . . ?
C25 Y C26 31.88(13) . . ?
C9 Y C26 53.19(13) . . ?
O1 Y C2 113.81(12) . . ?
C1 Y C2 31.30(12) . . ?
C25 Y C2 52.78(13) . . ?
C9 Y C2 31.63(13) . . ?
C26 Y C2 52.85(12) . . ?
O1 Y Cl1 91.51(7) . . ?
C1 Y Cl1 103.07(9) . . ?
C25 Y Cl1 95.17(9) . . ?
C9 Y Cl1 127.56(10) . . ?
C26 Y Cl1 81.47(9) . . ?
C2 Y Cl1 133.00(9) . . ?
O1 Y Cl3 91.97(7) . . ?
C1 Y Cl3 103.31(9) . . ?
C25 Y Cl3 125.40(9) . . ?
C9 Y Cl3 93.02(10) . . ?
C26 Y Cl3 133.27(9) . . ?
C2 Y Cl3 81.18(9) . . ?
Cl1 Y Cl3 139.41(3) . . ?
O1 Y Cl2 144.43(8) . . ?
C1 Y Cl2 81.72(9) . . ?
C25 Y Cl2 130.58(10) . . ?
C9 Y Cl2 129.41(9) . . ?
C26 Y Cl2 99.25(9) . . ?
C2 Y Cl2 98.00(10) . . ?
Cl1 Y Cl2 76.89(3) . . ?
Cl3 Y Cl2 77.02(3) . . ?
O1 Y Cl2 71.78(8) . 4_566 ?
C1 Y Cl2 154.37(9) . 4_566 ?
C25 Y Cl2 151.29(9) . 4_566 ?
C9 Y Cl2 150.18(10) . 4_566 ?
C26 Y Cl2 153.29(9) . 4_566 ?
C2 Y Cl2 151.82(9) . 4_566 ?
Cl1 Y Cl2 71.94(3) . 4_566 ?
Cl3 Y Cl2 70.88(3) . 4_566 ?
Cl2 Y Cl2 72.66(3) . 4_566 ?
O1 Y Mg1 105.99(7) . . ?
C1 Y Mg1 114.87(9) . . ?
C25 Y Mg1 163.93(9) . . ?
C9 Y Mg1 133.86(9) . . ?
C26 Y Mg1 141.71(9) . . ?
C2 Y Mg1 111.15(9) . . ?
Cl1 Y Mg1 97.57(3) . . ?
Cl3 Y Mg1 42.95(3) . . ?
Cl2 Y Mg1 44.51(2) . . ?
Cl2 Y Mg1 43.87(2) 4_566 . ?
O1 Y Y 101.90(7) . 4_566 ?
C1 Y Y 118.06(9) . 4_566 ?
C25 Y Y 135.87(9) . 4_566 ?
C9 Y Y 166.75(9) . 4_566 ?
C26 Y Y 113.61(9) . 4_566 ?
C2 Y Y 144.29(9) . 4_566 ?
Cl1 Y Y 41.50(2) . 4_566 ?
Cl3 Y Y 98.41(2) . 4_566 ?
Cl2 Y Y 48.20(2) . 4_566 ?
Cl2 Y Y 42.16(2) 4_566 4_566 ?
Mg1 Y Y 56.069(18) . 4_566 ?
Y Cl1 Y 97.00(4) 4_566 . ?
Mg1 Cl2 Y 87.05(4) . . ?
Mg1 Cl2 Y 80.87(3) . 4_566 ?
Y Cl2 Y 89.65(3) . 4_566 ?
Mg1 Cl3 Y 88.88(5) . . ?
O2 Mg1 O2 88.53(19) . 4_566 ?
O2 Mg1 Cl3 95.38(10) . . ?
O2 Mg1 Cl3 96.55(10) 4_566 . ?
O2 Mg1 Cl3 96.54(10) . 4_566 ?
O2 Mg1 Cl3 95.38(10) 4_566 4_566 ?
Cl3 Mg1 Cl3 163.32(10) . 4_566 ?
O2 Mg1 Cl2 177.72(11) . . ?
O2 Mg1 Cl2 93.74(9) 4_566 . ?
Cl3 Mg1 Cl2 84.54(5) . . ?
Cl3 Mg1 Cl2 83.09(5) 4_566 . ?
O2 Mg1 Cl2 93.74(9) . 4_566 ?
O2 Mg1 Cl2 177.72(11) 4_566 4_566 ?
Cl3 Mg1 Cl2 83.08(5) . 4_566 ?
Cl3 Mg1 Cl2 84.54(5) 4_566 4_566 ?
Cl2 Mg1 Cl2 83.99(7) . 4_566 ?
O2 Mg1 Y 122.93(9) . 4_566 ?
O2 Mg1 Y 130.14(9) 4_566 4_566 ?
Cl3 Mg1 Y 115.23(6) . 4_566 ?
Cl3 Mg1 Y 48.18(3) 4_566 4_566 ?
Cl2 Mg1 Y 55.26(4) . 4_566 ?
Cl2 Mg1 Y 48.44(3) 4_566 4_566 ?
O2 Mg1 Y 130.14(9) . . ?
O2 Mg1 Y 122.94(9) 4_566 . ?
Cl3 Mg1 Y 48.18(3) . . ?
Cl3 Mg1 Y 115.23(6) 4_566 . ?
Cl2 Mg1 Y 48.44(3) . . ?
Cl2 Mg1 Y 55.26(4) 4_566 . ?
Y Mg1 Y 67.86(3) 4_566 . ?
C33 O1 C36 104.1(3) . . ?
C33 O1 Y 126.2(2) . . ?
C36 O1 Y 127.3(2) . . ?
C40 O2 C37 108.4(4) . . ?
C40 O2 Mg1 124.9(3) . . ?
C37 O2 Mg1 126.2(3) . . ?
C2 C1 C26 110.9(4) . . ?
C2 C1 Y 76.0(2) . . ?
C26 C1 Y 75.2(2) . . ?
C2 C1 H1 124.2 . . ?
C26 C1 H1 124.2 . . ?
Y C1 H1 124.2 . . ?
C1 C2 C9 107.3(4) . . ?
C1 C2 C3 122.6(4) . . ?
C9 C2 C3 129.2(4) . . ?
C1 C2 Y 72.7(2) . . ?
C9 C2 Y 73.6(2) . . ?
C3 C2 Y 127.7(3) . . ?
C4 C3 C8 117.7(4) . . ?
C4 C3 C2 121.3(4) . . ?
C8 C3 C2 120.9(4) . . ?
C3 C4 C5 122.8(5) . . ?
C3 C4 H4 118.6 . . ?
C5 C4 H4 118.6 . . ?
C6 C5 C4 118.3(5) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
C7 C6 C5 120.2(5) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 120.3(5) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C3 120.5(5) . . ?
C7 C8 H8 119.7 . . ?
C3 C8 H8 119.7 . . ?
C10 C9 C2 144.5(4) . . ?
C10 C9 C25 107.9(4) . . ?
C2 C9 C25 107.4(4) . . ?
C10 C9 Y 119.6(3) . . ?
C2 C9 Y 74.8(2) . . ?
C25 C9 Y 73.2(2) . . ?
C17 C10 C9 105.9(4) . . ?
C17 C10 C11 123.3(4) . . ?
C9 C10 C11 130.7(4) . . ?
C12 C11 C16 117.7(5) . . ?
C12 C11 C10 122.8(5) . . ?
C16 C11 C10 119.5(5) . . ?
C13 C12 C11 121.2(6) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 120.0(7) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 119.4(6) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 121.4(6) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C11 120.3(6) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C10 C17 C18 112.8(4) . . ?
C10 C17 H17 123.6 . . ?
C18 C17 H17 123.6 . . ?
C17 C18 C25 105.2(4) . . ?
C17 C18 C19 123.4(4) . . ?
C25 C18 C19 131.0(4) . . ?
C24 C19 C20 117.3(4) . . ?
C24 C19 C18 122.7(4) . . ?
C20 C19 C18 119.9(4) . . ?
C21 C20 C19 121.2(5) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C22 C21 C20 120.5(5) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 119.5(5) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C24 C23 C22 119.9(5) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C19 121.7(5) . . ?
C23 C24 H24 119.1 . . ?
C19 C24 H24 119.1 . . ?
C18 C25 C26 143.2(4) . . ?
C18 C25 C9 108.1(4) . . ?
C26 C25 C9 108.5(3) . . ?
C18 C25 Y 119.3(3) . . ?
C26 C25 Y 74.8(2) . . ?
C9 C25 Y 74.4(2) . . ?
C1 C26 C25 105.9(3) . . ?
C1 C26 C27 121.6(4) . . ?
C25 C26 C27 131.4(4) . . ?
C1 C26 Y 73.0(2) . . ?
C25 C26 Y 73.3(2) . . ?
C27 C26 Y 127.6(3) . . ?
C28 C27 C32 116.1(4) . . ?
C28 C27 C26 121.9(4) . . ?
C32 C27 C26 121.9(4) . . ?
C29 C28 C27 121.7(5) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C30 C29 C28 120.5(5) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C31 C30 C29 119.1(4) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C32 C31 C30 120.6(5) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C27 122.0(5) . . ?
C31 C32 H32 119.0 . . ?
C27 C32 H32 119.0 . . ?
O1 C33 C34 105.5(4) . . ?
O1 C33 H33A 110.6 . . ?
C34 C33 H33A 110.6 . . ?
O1 C33 H33B 110.6 . . ?
C34 C33 H33B 110.6 . . ?
H33A C33 H33B 108.8 . . ?
C33 C34 C35 104.2(4) . . ?
C33 C34 H34A 110.9 . . ?
C35 C34 H34A 110.9 . . ?
C33 C34 H34B 110.9 . . ?
C35 C34 H34B 110.9 . . ?
H34A C34 H34B 108.9 . . ?
C36 C35 C34 104.3(4) . . ?
C36 C35 H35A 110.9 . . ?
C34 C35 H35A 110.9 . . ?
C36 C35 H35B 110.9 . . ?
C34 C35 H35B 110.9 . . ?
H35A C35 H35B 108.9 . . ?
O1 C36 C35 104.4(4) . . ?
O1 C36 H36A 110.9 . . ?
C35 C36 H36A 110.9 . . ?
O1 C36 H36B 110.9 . . ?
C35 C36 H36B 110.9 . . ?
H36A C36 H36B 108.9 . . ?
O2 C37 C38A 103.6(7) . . ?
O2 C37 C38 103.5(8) . . ?
O2 C37 H37A 111.1 . . ?
C38 C37 H37A 111.1 . . ?
O2 C37 H37B 111.1 . . ?
C38 C37 H37B 111.1 . . ?
H37A C37 H37B 109.0 . . ?
O2 C37 H37C 111.0 . . ?
C38A C37 H37C 111.0 . . ?
O2 C37 H37D 111.0 . . ?
C38A C37 H37D 111.0 . . ?
H37C C37 H37D 109.0 . . ?
C39 C38 C37 105.9(10) . . ?
C39 C38 H38A 110.6 . . ?
C37 C38 H38A 110.6 . . ?
C39 C38 H38B 110.6 . . ?
C37 C38 H38B 110.6 . . ?
H38A C38 H38B 108.7 . . ?
C39 C38A C37 103.8(10) . . ?
C39 C38A H38C 111.0 . . ?
C37 C38A H38C 111.0 . . ?
C39 C38A H38D 111.0 . . ?
C37 C38A H38D 111.0 . . ?
H38C C38A H38D 109.0 . . ?
C38 C39 C40 106.3(8) . . ?
C38A C39 C40 106.7(7) . . ?
C38 C39 H39A 110.5 . . ?
C40 C39 H39A 110.5 . . ?
C38 C39 H39B 110.5 . . ?
C40 C39 H39B 110.5 . . ?
H39A C39 H39B 108.7 . . ?
C38A C39 H39C 110.4 . . ?
C40 C39 H39C 110.4 . . ?
C38A C39 H39D 110.4 . . ?
C40 C39 H39D 110.4 . . ?
H39C C39 H39D 108.6 . . ?
O2 C40 C39 106.3(4) . . ?
O2 C40 H40A 110.5 . . ?
C39 C40 H40A 110.5 . . ?
O2 C40 H40B 110.5 . . ?
C39 C40 H40B 110.5 . . ?
H40A C40 H40B 108.7 . . ?
O6 Mg2 O3 88.4(5) . . ?
O6 Mg2 O7 90.0(10) . . ?
O3 Mg2 O7 174.7(8) . . ?
O6 Mg2 O5 86.9(7) . . ?
O3 Mg2 O5 90.0(9) . . ?
O7 Mg2 O5 84.9(7) . . ?
O6 Mg2 O4 174.8(8) . . ?
O3 Mg2 O4 89.1(11) . . ?
O7 Mg2 O4 92.1(5) . . ?
O5 Mg2 O4 88.5(8) . . ?
O6 Mg2 Cl4 89.3(6) . . ?
O3 Mg2 Cl4 97.4(8) . . ?
O7 Mg2 Cl4 87.6(6) . . ?
O5 Mg2 Cl4 171.6(10) . . ?
O4 Mg2 Cl4 95.5(7) . . ?
C44 O3 C41 106.2(19) . . ?
C44 O3 Mg2 123.7(17) . . ?
C41 O3 Mg2 124.4(17) . . ?
O3 C41 C42 105.6(16) . . ?
O3 C41 H41A 110.6 . . ?
C42 C41 H41A 110.6 . . ?
O3 C41 H41B 110.6 . . ?
C42 C41 H41B 110.6 . . ?
H41A C41 H41B 108.8 . . ?
C41 C42 C43 104.4(16) . . ?
C41 C42 H42A 110.9 . . ?
C43 C42 H42A 110.9 . . ?
C41 C42 H42B 110.9 . . ?
C43 C42 H42B 110.9 . . ?
H42A C42 H42B 108.9 . . ?
C44 C43 C42 95.4(17) . . ?
C44 C43 H43A 112.7 . . ?
C42 C43 H43A 112.7 . . ?
C44 C43 H43B 112.7 . . ?
C42 C43 H43B 112.7 . . ?
H43A C43 H43B 110.2 . . ?
O3 C44 C43 109.4(19) . . ?
O3 C44 H44A 109.8 . . ?
C43 C44 H44A 109.8 . . ?
O3 C44 H44B 109.8 . . ?
C43 C44 H44B 109.8 . . ?
H44A C44 H44B 108.3 . . ?
C48 O4 C45 113.0(19) . . ?
C48 O4 Mg2 127.2(15) . . ?
C45 O4 Mg2 119.7(15) . . ?
O4 C45 C46 102.6(15) . . ?
O4 C45 H45A 111.2 . . ?
C46 C45 H45A 111.2 . . ?
O4 C45 H45B 111.2 . . ?
C46 C45 H45B 111.2 . . ?
H45A C45 H45B 109.2 . . ?
C45 C46 C47 107.1(13) . . ?
C45 C46 H46A 110.3 . . ?
C47 C46 H46A 110.3 . . ?
C45 C46 H46B 110.3 . . ?
C47 C46 H46B 110.3 . . ?
H46A C46 H46B 108.5 . . ?
C48 C47 C46 101.2(14) . . ?
C48 C47 H47A 111.5 . . ?
C46 C47 H47A 111.5 . . ?
C48 C47 H47B 111.5 . . ?
C46 C47 H47B 111.5 . . ?
H47A C47 H47B 109.3 . . ?
O4 C48 C47 103.3(16) . . ?
O4 C48 H48A 111.1 . . ?
C47 C48 H48A 111.1 . . ?
O4 C48 H48B 111.1 . . ?
C47 C48 H48B 111.1 . . ?
H48A C48 H48B 109.1 . . ?
C49 O5 C52 110.8(11) . . ?
C49 O5 Mg2 125.8(12) . . ?
C52 O5 Mg2 123.4(14) . . ?
O5 C49 C50 107.3(13) . . ?
O5 C49 H49A 110.3 . . ?
C50 C49 H49A 110.3 . . ?
O5 C49 H49B 110.3 . . ?
C50 C49 H49B 110.3 . . ?
H49A C49 H49B 108.5 . . ?
C49 C50 C51 105.2(18) . . ?
C49 C50 H50A 110.7 . . ?
C51 C50 H50A 110.7 . . ?
C49 C50 H50B 110.7 . . ?
C51 C50 H50B 110.7 . . ?
H50A C50 H50B 108.8 . . ?
C52 C51 C50 109(2) . . ?
C52 C51 H51A 109.8 . . ?
C50 C51 H51A 109.8 . . ?
C52 C51 H51B 109.8 . . ?
C50 C51 H51B 109.8 . . ?
H51A C51 H51B 108.3 . . ?
O5 C52 C51 106.0(16) . . ?
O5 C52 H52A 110.5 . . ?
C51 C52 H52A 110.5 . . ?
O5 C52 H52B 110.5 . . ?
C51 C52 H52B 110.5 . . ?
H52A C52 H52B 108.7 . . ?
C56 O6 C53 102.8(13) . . ?
C56 O6 Mg2 132.9(11) . . ?
C53 O6 Mg2 124.1(12) . . ?
O6 C53 C54 108.5(18) . . ?
O6 C53 H53A 110.0 . . ?
C54 C53 H53A 110.0 . . ?
O6 C53 H53B 110.0 . . ?
C54 C53 H53B 110.0 . . ?
H53A C53 H53B 108.4 . . ?
C53 C54 C55 103.1(18) . . ?
C53 C54 H54A 111.2 . . ?
C55 C54 H54A 111.2 . . ?
C53 C54 H54B 111.2 . . ?
C55 C54 H54B 111.2 . . ?
H54A C54 H54B 109.1 . . ?
C56 C55 C54 106.1(14) . . ?
C56 C55 H55A 110.5 . . ?
C54 C55 H55A 110.5 . . ?
C56 C55 H55B 110.5 . . ?
C54 C55 H55B 110.5 . . ?
H55A C55 H55B 108.7 . . ?
O6 C56 C55 105.4(12) . . ?
O6 C56 H56A 110.7 . . ?
C55 C56 H56A 110.7 . . ?
O6 C56 H56B 110.7 . . ?
C55 C56 H56B 110.7 . . ?
H56A C56 H56B 108.8 . . ?
C57 O7 C60 103.1(11) . . ?
C57 O7 Mg2 135.5(12) . . ?
C60 O7 Mg2 117.7(11) . . ?
O7 C57 C58 105.4(13) . . ?
O7 C57 H57A 110.7 . . ?
C58 C57 H57A 110.7 . . ?
O7 C57 H57B 110.7 . . ?
C58 C57 H57B 110.7 . . ?
H57A C57 H57B 108.8 . . ?
C57 C58 C59 98.5(16) . . ?
C57 C58 H58A 112.1 . . ?
C59 C58 H58A 112.1 . . ?
C57 C58 H58B 112.1 . . ?
C59 C58 H58B 112.1 . . ?
H58A C58 H58B 109.7 . . ?
C60 C59 C58 97.0(16) . . ?
C60 C59 H59A 112.3 . . ?
C58 C59 H59A 112.4 . . ?
C60 C59 H59B 112.4 . . ?
C58 C59 H59B 112.4 . . ?
H59A C59 H59B 109.9 . . ?
O7 C60 C59 110.5(15) . . ?
O7 C60 H60A 109.5 . . ?
C59 C60 H60A 109.5 . . ?
O7 C60 H60B 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C26 C1 C2 C9 -1.8(5) . . . . ?
Y C1 C2 C9 66.0(3) . . . . ?
C26 C1 C2 C3 168.0(4) . . . . ?
Y C1 C2 C3 -124.1(4) . . . . ?
C26 C1 C2 Y -67.9(3) . . . . ?
C1 C2 C3 C4 34.9(6) . . . . ?
C9 C2 C3 C4 -157.6(5) . . . . ?
Y C2 C3 C4 -57.9(6) . . . . ?
C1 C2 C3 C8 -142.1(5) . . . . ?
C9 C2 C3 C8 25.4(7) . . . . ?
Y C2 C3 C8 125.1(4) . . . . ?
C8 C3 C4 C5 -0.2(7) . . . . ?
C2 C3 C4 C5 -177.3(5) . . . . ?
C3 C4 C5 C6 -1.2(8) . . . . ?
C4 C5 C6 C7 2.0(10) . . . . ?
C5 C6 C7 C8 -1.3(10) . . . . ?
C6 C7 C8 C3 -0.2(9) . . . . ?
C4 C3 C8 C7 0.9(7) . . . . ?
C2 C3 C8 C7 178.0(5) . . . . ?
C1 C2 C9 C10 174.5(6) . . . . ?
C3 C2 C9 C10 5.6(10) . . . . ?
Y C2 C9 C10 -120.0(7) . . . . ?
C1 C2 C9 C25 1.0(5) . . . . ?
C3 C2 C9 C25 -168.0(4) . . . . ?
Y C2 C9 C25 66.5(3) . . . . ?
C1 C2 C9 Y -65.5(3) . . . . ?
C3 C2 C9 Y 125.6(5) . . . . ?
C2 C9 C10 C17 -172.0(6) . . . . ?
C25 C9 C10 C17 1.5(5) . . . . ?
Y C9 C10 C17 81.9(4) . . . . ?
C2 C9 C10 C11 11.5(11) . . . . ?
C25 C9 C10 C11 -175.0(5) . . . . ?
Y C9 C10 C11 -94.6(5) . . . . ?
C17 C10 C11 C12 -144.1(5) . . . . ?
C9 C10 C11 C12 31.8(8) . . . . ?
C17 C10 C11 C16 34.5(7) . . . . ?
C9 C10 C11 C16 -149.5(5) . . . . ?
C16 C11 C12 C13 -2.6(8) . . . . ?
C10 C11 C12 C13 176.0(5) . . . . ?
C11 C12 C13 C14 2.1(9) . . . . ?
C12 C13 C14 C15 0.5(11) . . . . ?
C13 C14 C15 C16 -2.5(11) . . . . ?
C14 C15 C16 C11 1.9(10) . . . . ?
C12 C11 C16 C15 0.7(8) . . . . ?
C10 C11 C16 C15 -178.0(5) . . . . ?
C9 C10 C17 C18 -2.7(6) . . . . ?
C11 C10 C17 C18 174.1(4) . . . . ?
C10 C17 C18 C25 2.7(5) . . . . ?
C10 C17 C18 C19 -170.6(4) . . . . ?
C17 C18 C19 C24 149.4(5) . . . . ?
C25 C18 C19 C24 -22.1(8) . . . . ?
C17 C18 C19 C20 -27.8(7) . . . . ?
C25 C18 C19 C20 160.8(5) . . . . ?
C24 C19 C20 C21 -2.1(8) . . . . ?
C18 C19 C20 C21 175.2(5) . . . . ?
C19 C20 C21 C22 2.4(10) . . . . ?
C20 C21 C22 C23 -1.5(10) . . . . ?
C21 C22 C23 C24 0.4(10) . . . . ?
C22 C23 C24 C19 -0.2(8) . . . . ?
C20 C19 C24 C23 1.0(7) . . . . ?
C18 C19 C24 C23 -176.2(5) . . . . ?
C17 C18 C25 C26 172.0(6) . . . . ?
C19 C18 C25 C26 -15.3(9) . . . . ?
C17 C18 C25 C9 -1.7(5) . . . . ?
C19 C18 C25 C9 171.0(4) . . . . ?
C17 C18 C25 Y -83.6(4) . . . . ?
C19 C18 C25 Y 89.0(5) . . . . ?
C10 C9 C25 C18 0.1(5) . . . . ?
C2 C9 C25 C18 176.2(4) . . . . ?
Y C9 C25 C18 -116.3(3) . . . . ?
C10 C9 C25 C26 -175.9(4) . . . . ?
C2 C9 C25 C26 0.2(5) . . . . ?
Y C9 C25 C26 67.7(3) . . . . ?
C10 C9 C25 Y 116.4(3) . . . . ?
C2 C9 C25 Y -67.5(3) . . . . ?
C2 C1 C26 C25 1.9(5) . . . . ?
Y C1 C26 C25 -66.4(3) . . . . ?
C2 C1 C26 C27 -167.6(4) . . . . ?
Y C1 C26 C27 124.0(4) . . . . ?
C2 C1 C26 Y 68.3(3) . . . . ?
C18 C25 C26 C1 -174.9(5) . . . . ?
C9 C25 C26 C1 -1.2(5) . . . . ?
Y C25 C26 C1 66.2(3) . . . . ?
C18 C25 C26 C27 -6.8(9) . . . . ?
C9 C25 C26 C27 166.9(4) . . . . ?
Y C25 C26 C27 -125.7(5) . . . . ?
C18 C25 C26 Y 118.9(6) . . . . ?
C9 C25 C26 Y -67.4(3) . . . . ?
C1 C26 C27 C28 142.5(4) . . . . ?
C25 C26 C27 C28 -24.1(7) . . . . ?
Y C26 C27 C28 -125.3(4) . . . . ?
C1 C26 C27 C32 -34.5(6) . . . . ?
C25 C26 C27 C32 158.9(5) . . . . ?
Y C26 C27 C32 57.7(5) . . . . ?
C32 C27 C28 C29 1.0(7) . . . . ?
C26 C27 C28 C29 -176.2(4) . . . . ?
C27 C28 C29 C30 -1.5(8) . . . . ?
C28 C29 C30 C31 1.9(8) . . . . ?
C29 C30 C31 C32 -1.8(8) . . . . ?
C30 C31 C32 C27 1.3(8) . . . . ?
C28 C27 C32 C31 -0.9(7) . . . . ?
C26 C27 C32 C31 176.3(4) . . . . ?
C36 O1 C33 C34 38.6(5) . . . . ?
Y O1 C33 C34 -157.9(3) . . . . ?
O1 C33 C34 C35 -19.8(6) . . . . ?
C33 C34 C35 C36 -5.5(6) . . . . ?
C33 O1 C36 C35 -42.2(5) . . . . ?
Y O1 C36 C35 154.6(3) . . . . ?
C34 C35 C36 O1 28.8(5) . . . . ?
C40 O2 C37 C38A -30.6(14) . . . . ?
Mg1 O2 C37 C38A 157.5(13) . . . . ?
C40 O2 C37 C38 2.3(11) . . . . ?
Mg1 O2 C37 C38 -169.6(10) . . . . ?
O2 C37 C38 C39 -21.1(19) . . . . ?
O2 C37 C38A C39 33(2) . . . . ?
C37 C38 C39 C40 30.9(19) . . . . ?
C37 C38A C39 C40 -24(2) . . . . ?
C37 O2 C40 C39 15.7(7) . . . . ?
Mg1 O2 C40 C39 -172.3(4) . . . . ?
C38 C39 C40 O2 -30.1(15) . . . . ?
C38A C39 C40 O2 5.9(16) . . . . ?
C44 O3 C41 C42 4(3) . . . . ?
Mg2 O3 C41 C42 -150.1(18) . . . . ?
O3 C41 C42 C43 -30(2) . . . . ?
C41 C42 C43 C44 41(2) . . . . ?
C41 O3 C44 C43 24(3) . . . . ?
Mg2 O3 C44 C43 178.6(17) . . . . ?
C42 C43 C44 O3 -40(3) . . . . ?
C48 O4 C45 C46 -33(3) . . . . ?
Mg2 O4 C45 C46 146.6(15) . . . . ?
O4 C45 C46 C47 13(2) . . . . ?
C45 C46 C47 C48 7(2) . . . . ?
C45 O4 C48 C47 38(3) . . . . ?
Mg2 O4 C48 C47 -141.7(19) . . . . ?
C46 C47 C48 O4 -26(2) . . . . ?
C52 O5 C49 C50 12(2) . . . . ?
Mg2 O5 C49 C50 -165.5(12) . . . . ?
O5 C49 C50 C51 -7(2) . . . . ?
C49 C50 C51 C52 -1(2) . . . . ?
C49 O5 C52 C51 -12(2) . . . . ?
Mg2 O5 C52 C51 165.2(14) . . . . ?
C50 C51 C52 O5 8(2) . . . . ?
C56 O6 C53 C54 -34(3) . . . . ?
Mg2 O6 C53 C54 151(2) . . . . ?
O6 C53 C54 C55 17(3) . . . . ?
C53 C54 C55 C56 6(3) . . . . ?
C53 O6 C56 C55 38(2) . . . . ?
Mg2 O6 C56 C55 -148.1(17) . . . . ?
C54 C55 C56 O6 -28(2) . . . . ?
C60 O7 C57 C58 -28.8(19) . . . . ?
Mg2 O7 C57 C58 174.8(13) . . . . ?
O7 C57 C58 C59 49(2) . . . . ?
C57 C58 C59 C60 -45(3) . . . . ?
C57 O7 C60 C59 -2(2) . . . . ?
Mg2 O7 C60 C59 159.4(17) . . . . ?
C58 C59 C60 O7 31(3) . . . . ?

_refine_diff_density_max         0.505
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.064



