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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_jw-74_auto_abs
_database_code_depnum_ccdc_archive 'CCDC 2293054'
loop_
_audit_author_name
_audit_author_address
'Alan Kennedy'
;University of Strathclyde
United Kingdom
;
_audit_update_record             
;
2023-09-05 deposited with the CCDC.	2023-11-22 downloaded from the CCDC.
;
_audit_creation_date             2023-08-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H7 Cs1 O1'
_chemical_formula_sum            'C8 H7 Cs1 O1'
_chemical_formula_weight         252.05
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.7457 7.9052 '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'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        Pbca
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   6.7766(1)
_cell_length_b                   8.3061(2)
_cell_length_c                   29.6225(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1667.37(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3071
_cell_measurement_theta_min      2.9740
_cell_measurement_theta_max      72.7540
_cell_measurement_temperature    100(2)
_shelx_estimated_absorpt_T_max   0.281
_shelx_estimated_absorpt_T_min   0.041
_exptl_absorpt_coefficient_mu    34.079
_exptl_absorpt_correction_T_min  0.059
_exptl_absorpt_correction_T_max  0.609
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.99a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.008
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            6552
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.183
_diffrn_reflns_theta_min         5.975
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Synergy-i'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1354
_reflns_number_total             1667
_reflns_special_details          
;
Samples were all twinned.
Best results were obtained by using crysalispro to separate out twin
components and write hklf 4 formatted file containing "only" reflections
from one twin part. 


 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
_computing_data_collection       CrysalisPro

_computing_data_reduction        CrysalisPro

_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.581
_refine_diff_density_min         -1.208
_refine_diff_density_rms         0.264
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0495
_refine_ls_restrained_S_all      1.057
_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)+(0.0933P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1378
_refine_special_details          Twin
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.55251(5) 0.31932(5) 0.45166(2) 0.0327(2) Uani 1 1 d . . . . .
O1 O 0.5499(6) 0.6723(7) 0.45112(15) 0.0362(14) Uani 1 1 d . . . . .
C1 C 0.4852(9) 0.7707(9) 0.4208(2) 0.0327(14) Uani 1 1 d . . . . .
C2 C 0.4212(10) 0.9241(10) 0.4305(3) 0.0381(15) Uani 1 1 d . . . . .
C3 C 0.4864(10) 0.7130(10) 0.3727(2) 0.0335(14) Uani 1 1 d . . . . .
C4 C 0.3536(10) 0.7739(10) 0.3399(2) 0.0389(15) Uani 1 1 d . . . . .
H4 H 0.2616 0.8555 0.3477 0.047 Uiso 1 1 calc R . . . .
C5 C 0.3586(12) 0.7142(11) 0.2964(3) 0.0473(19) Uani 1 1 d . . . . .
H5 H 0.2700 0.7564 0.2745 0.057 Uiso 1 1 calc R . . . .
C6 C 0.4881(12) 0.5957(12) 0.2841(2) 0.0471(19) Uani 1 1 d . . . . .
H6 H 0.4863 0.5537 0.2543 0.057 Uiso 1 1 calc R . . . .
C7 C 0.6231(11) 0.5371(11) 0.3157(2) 0.0444(17) Uani 1 1 d . . . . .
H7 H 0.7168 0.4573 0.3074 0.053 Uiso 1 1 calc R . . . .
C8 C 0.6183(9) 0.5969(9) 0.3596(2) 0.0348(14) Uani 1 1 d . . . . .
H8 H 0.7094 0.5561 0.3811 0.042 Uiso 1 1 calc R . . . .
H2A H 0.428(11) 0.992(10) 0.459(3) 0.03(2) Uiso 1 1 d . . . . .
H2B H 0.368(11) 0.986(9) 0.408(3) 0.026(17) 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
Cs1 Cs1 4.2092(8) 5_666 ?
Cs1 O1 2.932(6) . ?
Cs1 O1 2.958(5) 8_755 ?
Cs1 O1 2.963(5) 5_666 ?
Cs1 C1 3.858(7) 5_666 ?
Cs1 C1 3.886(8) . ?
Cs1 C1 3.288(6) 8_755 ?
Cs1 C1 3.778(6) 8_655 ?
Cs1 C2 3.385(7) 8_655 ?
Cs1 C2 3.724(7) 8_755 ?
Cs1 C2 3.458(8) 1_545 ?
Cs1 C8 3.599(7) . ?
O1 Cs1 2.958(5) 8_765 ?
O1 Cs1 2.963(5) 5_666 ?
O1 C1 1.290(9) . ?
C1 Cs1 3.778(6) 8_665 ?
C1 Cs1 3.858(7) 5_666 ?
C1 Cs1 3.288(6) 8_765 ?
C1 C2 1.376(11) . ?
C1 C3 1.505(9) . ?
C2 Cs1 3.385(7) 8_665 ?
C2 Cs1 3.724(7) 8_765 ?
C2 Cs1 3.458(8) 1_565 ?
C2 H2A 1.01(8) . ?
C2 H2B 0.92(8) . ?
C3 C4 1.419(9) . ?
C3 C8 1.371(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.368(13) . ?
C6 H6 0.9500 . ?
C6 C7 1.398(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.391(9) . ?
C8 H8 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cs1 Cs1 116.88(10) 8_755 5_666 ?
O1 Cs1 Cs1 44.74(9) . 5_666 ?
O1 Cs1 Cs1 44.14(11) 5_666 5_666 ?
O1 Cs1 O1 114.73(11) . 8_755 ?
O1 Cs1 O1 88.88(14) . 5_666 ?
O1 Cs1 O1 103.20(11) 8_755 5_666 ?
O1 Cs1 C1 120.27(14) 8_755 . ?
O1 Cs1 C1 89.17(13) 8_755 5_666 ?
O1 Cs1 C1 90.65(14) 5_666 8_655 ?
O1 Cs1 C1 97.30(16) . 8_755 ?
O1 Cs1 C1 119.72(15) 5_666 8_755 ?
O1 Cs1 C1 23.07(16) 8_755 8_755 ?
O1 Cs1 C1 101.47(15) . 5_666 ?
O1 Cs1 C1 14.79(14) . . ?
O1 Cs1 C1 15.80(15) 5_666 5_666 ?
O1 Cs1 C1 95.72(15) . 8_655 ?
O1 Cs1 C1 146.41(16) 8_755 8_655 ?
O1 Cs1 C1 100.26(16) 5_666 . ?
O1 Cs1 C2 74.70(16) . 8_655 ?
O1 Cs1 C2 165.70(17) 8_755 8_655 ?
O1 Cs1 C2 97.95(17) 5_666 1_545 ?
O1 Cs1 C2 161.19(15) . 1_545 ?
O1 Cs1 C2 80.88(16) 8_755 1_545 ?
O1 Cs1 C2 87.24(16) 5_666 8_655 ?
O1 Cs1 C2 39.05(16) 8_755 8_755 ?
O1 Cs1 C2 112.48(15) 5_666 8_755 ?
O1 Cs1 C2 76.77(15) . 8_755 ?
O1 Cs1 C8 138.62(16) 5_666 . ?
O1 Cs1 C8 98.48(14) 8_755 . ?
O1 Cs1 C8 49.90(15) . . ?
C1 Cs1 Cs1 57.39(12) 5_666 5_666 ?
C1 Cs1 Cs1 115.94(14) 8_755 5_666 ?
C1 Cs1 Cs1 94.44(11) 8_655 5_666 ?
C1 Cs1 Cs1 56.76(11) . 5_666 ?
C1 Cs1 C1 98.74(15) 8_655 5_666 ?
C1 Cs1 C1 114.15(12) 5_666 . ?
C1 Cs1 C1 86.16(14) 8_655 . ?
C1 Cs1 C1 108.11(16) 8_755 5_666 ?
C1 Cs1 C1 99.51(16) 8_755 . ?
C1 Cs1 C1 147.0(2) 8_755 8_655 ?
C1 Cs1 C2 152.11(18) 8_755 8_655 ?
C1 Cs1 C2 21.49(18) 8_755 8_755 ?
C1 Cs1 C2 94.49(19) 8_755 1_545 ?
C1 Cs1 C8 75.54(16) 8_755 . ?
C2 Cs1 Cs1 139.18(12) 1_545 5_666 ?
C2 Cs1 Cs1 96.30(12) 8_755 5_666 ?
C2 Cs1 Cs1 77.43(13) 8_655 5_666 ?
C2 Cs1 C1 66.23(16) 8_655 . ?
C2 Cs1 C1 105.87(15) 8_755 5_666 ?
C2 Cs1 C1 155.21(16) 8_755 8_655 ?
C2 Cs1 C1 88.65(17) 1_545 5_666 ?
C2 Cs1 C1 66.84(16) 1_545 8_655 ?
C2 Cs1 C1 99.70(16) 8_655 5_666 ?
C2 Cs1 C1 81.22(15) 8_755 . ?
C2 Cs1 C1 147.46(16) 1_545 . ?
C2 Cs1 C1 21.25(17) 8_655 8_655 ?
C2 Cs1 C2 88.08(13) 8_655 1_545 ?
C2 Cs1 C2 144.8(2) 8_655 8_755 ?
C2 Cs1 C2 115.96(18) 1_545 8_755 ?
C2 Cs1 C8 79.18(16) 8_655 . ?
C2 Cs1 C8 120.17(17) 1_545 . ?
C8 Cs1 Cs1 94.57(12) . 5_666 ?
C8 Cs1 C1 150.93(16) . 5_666 ?
C8 Cs1 C1 90.28(14) . 8_655 ?
C8 Cs1 C1 38.59(16) . . ?
C8 Cs1 C2 66.67(15) . 8_755 ?
Cs1 O1 Cs1 114.04(16) . 8_765 ?
Cs1 O1 Cs1 91.12(14) . 5_666 ?
Cs1 O1 Cs1 101.44(14) 8_765 5_666 ?
C1 O1 Cs1 93.0(4) . 8_765 ?
C1 O1 Cs1 125.5(4) . 5_666 ?
C1 O1 Cs1 129.8(5) . . ?
Cs1 C1 Cs1 73.77(12) 8_665 5_666 ?
Cs1 C1 Cs1 147.0(2) 8_765 8_665 ?
Cs1 C1 Cs1 79.35(14) 8_765 5_666 ?
Cs1 C1 Cs1 86.64(16) 8_765 . ?
Cs1 C1 Cs1 65.85(12) 5_666 . ?
Cs1 C1 Cs1 99.19(15) 8_665 . ?
O1 C1 Cs1 64.0(3) . 8_765 ?
O1 C1 Cs1 38.7(3) . 5_666 ?
O1 C1 Cs1 35.5(4) . . ?
O1 C1 Cs1 103.2(4) . 8_665 ?
O1 C1 C2 123.3(7) . . ?
O1 C1 C3 117.1(7) . . ?
C2 C1 Cs1 97.4(4) . 8_765 ?
C2 C1 Cs1 87.5(4) . 5_666 ?
C2 C1 Cs1 151.9(5) . . ?
C2 C1 Cs1 63.1(4) . 8_665 ?
C2 C1 C3 119.6(7) . . ?
C3 C1 Cs1 85.1(4) . . ?
C3 C1 Cs1 107.3(4) . 8_765 ?
C3 C1 Cs1 105.6(4) . 8_665 ?
C3 C1 Cs1 150.0(5) . 5_666 ?
Cs1 C2 Cs1 117.0(2) 8_665 1_565 ?
Cs1 C2 Cs1 144.8(2) 8_665 8_765 ?
Cs1 C2 Cs1 86.85(16) 1_565 8_765 ?
Cs1 C2 H2A 46(5) 1_565 . ?
Cs1 C2 H2A 87(4) 8_765 . ?
Cs1 C2 H2A 92(4) 8_665 . ?
Cs1 C2 H2B 129(5) 8_765 . ?
Cs1 C2 H2B 72(5) 1_565 . ?
Cs1 C2 H2B 85(5) 8_665 . ?
C1 C2 Cs1 95.7(4) . 8_665 ?
C1 C2 Cs1 146.7(5) . 1_565 ?
C1 C2 Cs1 61.1(4) . 8_765 ?
C1 C2 H2A 133(5) . . ?
C1 C2 H2B 120(5) . . ?
H2A C2 H2B 108(6) . . ?
C4 C3 C1 122.2(7) . . ?
C8 C3 C1 119.7(6) . . ?
C8 C3 C4 118.1(7) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(8) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.5(7) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.4(7) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 120.4 . . ?
C8 C7 C6 119.1(8) . . ?
C8 C7 H7 120.4 . . ?
Cs1 C8 H8 48.9 . . ?
C3 C8 Cs1 98.9(4) . . ?
C3 C8 C7 122.1(7) . . ?
C3 C8 H8 119.0 . . ?
C7 C8 Cs1 118.8(5) . . ?
C7 C8 H8 119.0 . . ?

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
Cs1 O1 C1 Cs1 -125.0(4) . . . 8_765 ?
Cs1 O1 C1 Cs1 -41.3(5) 5_666 . . 8_665 ?
Cs1 O1 C1 Cs1 -106.3(4) 8_765 . . 5_666 ?
Cs1 O1 C1 Cs1 106.3(4) 5_666 . . 8_765 ?
Cs1 O1 C1 Cs1 128.7(6) . . . 5_666 ?
Cs1 O1 C1 Cs1 87.4(4) . . . 8_665 ?
Cs1 O1 C1 Cs1 -128.7(6) 5_666 . . . ?
Cs1 O1 C1 Cs1 -147.62(19) 8_765 . . 8_665 ?
Cs1 O1 C1 Cs1 125.0(4) 8_765 . . . ?
Cs1 O1 C1 C2 153.6(5) . . . . ?
Cs1 O1 C1 C2 -81.4(6) 8_765 . . . ?
Cs1 O1 C1 C2 25.0(8) 5_666 . . . ?
Cs1 O1 C1 C3 -28.0(8) . . . . ?
Cs1 O1 C1 C3 97.0(5) 8_765 . . . ?
Cs1 O1 C1 C3 -156.7(4) 5_666 . . . ?
Cs1 C1 C2 Cs1 78.91(18) 5_666 . . 8_765 ?
Cs1 C1 C2 Cs1 114.2(9) . . . 1_565 ?
Cs1 C1 C2 Cs1 -151.98(19) 8_765 . . 8_665 ?
Cs1 C1 C2 Cs1 96.3(9) 5_666 . . 1_565 ?
Cs1 C1 C2 Cs1 -73.07(18) 5_666 . . 8_665 ?
Cs1 C1 C2 Cs1 151.98(19) 8_665 . . 8_765 ?
Cs1 C1 C2 Cs1 96.7(9) . . . 8_765 ?
Cs1 C1 C2 Cs1 17.4(10) 8_765 . . 1_565 ?
Cs1 C1 C2 Cs1 -55.2(10) . . . 8_665 ?
Cs1 C1 C2 Cs1 169.4(10) 8_665 . . 1_565 ?
Cs1 C1 C3 C4 39.7(8) 8_665 . . . ?
Cs1 C1 C3 C4 -137.2(6) 8_765 . . . ?
Cs1 C1 C3 C4 124.1(8) 5_666 . . . ?
Cs1 C1 C3 C4 137.9(7) . . . . ?
Cs1 C1 C3 C8 43.2(8) 8_765 . . . ?
Cs1 C1 C3 C8 -41.7(6) . . . . ?
Cs1 C1 C3 C8 -55.5(11) 5_666 . . . ?
Cs1 C1 C3 C8 -139.9(6) 8_665 . . . ?
O1 C1 C2 Cs1 81.0(11) . . . 1_565 ?
O1 C1 C2 Cs1 -88.4(6) . . . 8_665 ?
O1 C1 C2 Cs1 63.6(5) . . . 8_765 ?
O1 C1 C3 C4 153.8(6) . . . . ?
O1 C1 C3 C8 -25.8(9) . . . . ?
C1 C3 C4 C5 -178.7(7) . . . . ?
C1 C3 C8 Cs1 46.4(7) . . . . ?
C1 C3 C8 C7 178.7(7) . . . . ?
C2 C1 C3 C4 -27.8(10) . . . . ?
C2 C1 C3 C8 152.6(7) . . . . ?
C3 C1 C2 Cs1 -97.3(10) . . . 1_565 ?
C3 C1 C2 Cs1 93.3(6) . . . 8_665 ?
C3 C1 C2 Cs1 -114.7(6) . . . 8_765 ?
C3 C4 C5 C6 0.6(12) . . . . ?
C4 C3 C8 Cs1 -133.2(6) . . . . ?
C4 C3 C8 C7 -0.9(11) . . . . ?
C4 C5 C6 C7 -2.1(12) . . . . ?
C5 C6 C7 C8 2.1(12) . . . . ?
C6 C7 C8 Cs1 123.0(7) . . . . ?
C6 C7 C8 C3 -0.6(12) . . . . ?
C8 C3 C4 C5 0.9(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive




#===END




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

data_jrl3-101_auto_smart
_database_code_depnum_ccdc_archive 'CCDC 2293055'
loop_
_audit_author_name
_audit_author_address
'Alan Kennedy'
;University of Strathclyde
United Kingdom
;
_audit_update_record             
;
2023-09-05 deposited with the CCDC.	2023-11-22 downloaded from the CCDC.
;
_audit_creation_date             2023-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H12 N O Rb'
_chemical_formula_sum            'C14 H12 N O Rb'
_chemical_formula_weight         295.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         'N H C O Si Rb'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Rb Rb -0.4688 1.6079 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        P121/c1
_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                   12.6999(1)
_cell_length_b                   8.7124(1)
_cell_length_c                   12.2028(1)
_cell_angle_alpha                90
_cell_angle_beta                 113.878(1)
_cell_angle_gamma                90
_cell_volume                     1234.63(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20760
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      72.8880
_cell_measurement_theta_min      3.7910
_shelx_estimated_absorpt_T_max   0.616
_shelx_estimated_absorpt_T_min   0.481
_exptl_absorpt_coefficient_mu    5.360
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             592
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 2 8 0.0559
4 -1 -8 0.0540
-2 -3 -5 0.0566
-7 -2 5 0.0542
7 3 -3 0.0692
-7 2 -1 0.0395
4 5 -1 0.0883
6 -2 1 0.0516
0 -5 2 0.0578
7 0 1 0.0635
-7 -1 0 0.0450
-8 2 4 0.0516
2 -5 -4 0.0650
4 0 4 0.0600
-1 -3 6 0.0535
1 3 -6 0.0689
-4 3 -4 0.0486
3 5 -3 0.0843

_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
#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
#-3.4788 1.5366 7.6204 0.6067 0.7927 0.0589
#4.0125 -1.2521 -7.6837 -0.6073 -0.7940 0.0254
#-1.9312 -3.3914 -4.7921 -0.4178 -0.5415 -0.7296
#-7.2744 -1.7420 5.4017 0.3878 0.5117 -0.7667
#7.2056 2.7236 -3.2288 -0.2067 -0.2761 0.9387
#-6.6264 1.6108 -1.2079 0.6494 -0.4995 -0.5733
#3.7665 5.0273 -1.4065 0.3772 -0.2844 0.8814
#6.0890 -2.3956 1.4323 -0.7117 0.5466 0.4412
#-0.2543 -5.4722 1.9027 -0.6701 0.5101 -0.5393
#7.2604 0.3512 0.5781 -0.4458 0.3450 0.8260
#-7.2570 -1.0885 -0.3181 0.3530 -0.2743 -0.8945
#-7.5657 2.0077 4.2450 0.8824 0.1633 -0.4413
#2.4567 -4.9029 -3.8519 -0.9040 -0.1703 -0.3921
#4.2873 0.4768 4.4899 -0.1400 0.7377 0.6604
#-1.3080 -3.0493 6.4976 -0.1778 0.9556 -0.2350
#1.3312 3.0595 -6.4941 0.1776 -0.9547 0.2387
#-3.9952 2.6211 -3.8198 0.5459 -0.7902 -0.2787
#2.6612 5.0067 -3.4482 0.4083 -0.5962 0.6912

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0096
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25780
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         73.029
_diffrn_reflns_theta_min         3.806
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      220.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00 -20.00   0.50    0.40    --  -38.83 -49.00-102.00  170
  2  ω    -55.00  28.00   0.50    0.40    --  -38.83  49.00  44.00  166
  3  ω     85.00 171.00   0.50    1.80    --  104.00  49.00  44.00  172
  4  ω    -66.00  30.00   0.50    0.40    --  -38.83  77.00-150.00  192
  5  ω    -78.00  -2.00   0.50    0.40    --  -38.83 112.00   0.00  152
  6  ω   -113.00 -41.00   0.50    0.40    --  -38.83-178.00 120.00  144
  7  ω    -43.00  27.00   0.50    0.40    --  -38.83  38.00-150.00  140
  8  ω   -105.00 -23.00   0.50    0.40    --  -38.83 -38.00-150.00  164
  9  ω    -62.00  29.00   0.50    0.40    --  -38.83  64.00 120.00  182
 10  ω    -31.00  31.00   0.50    0.40    --  -38.83  25.00  90.00  124
 11  ω   -114.00  -4.00   0.50    0.40    --  -38.83 -12.00 -90.00  220
 12  ω   -118.00 -38.00   0.50    0.40    --  -38.83 178.00  30.00  160
 13  ω   -114.00  -4.00   0.50    0.40    --  -38.83 -12.00 -90.00  220
 14  ω    -31.00  31.00   0.50    0.40    --   38.83 -25.00 120.00  124
 15  ω     11.00  43.00   0.50    0.40    --   38.83  80.00-100.44   64
 16  ω    -27.00  55.00   0.50    0.40    --   38.83 -49.00-102.00  164
 17  ω     11.00  43.00   0.50    0.40    --   38.83  80.00 121.91   64
 18  ω     20.00 105.00   0.50    0.40    --   38.83  49.00  44.00  170
 19  ω    -36.00  24.00   0.50    0.40    --   38.83 -12.00-120.00  120
 20  ω    -68.00 -36.00   0.50    1.80    -- -104.00  59.00-150.00   64
 21  ω   -110.00 -40.00   0.50    1.80    -- -104.00 117.00   0.00  140
 22  ω   -106.00 -30.00   0.50    1.80    -- -104.00  96.00 -90.00  152
 23  ω   -170.00 -59.00   0.50    1.80    -- -104.00-145.00 -60.00  222
 24  ω   -174.00 -90.00   0.50    1.80    -- -104.00 -25.00 150.00  168
 25  ω   -127.00 -35.00   0.50    1.80    -- -104.00 145.00 150.00  184
 26  ω   -110.00 -40.00   0.50    1.80    -- -104.00 117.00  90.00  140
 27  ω   -171.00 -85.00   0.50    1.80    -- -104.00 -50.00  90.00  172
 28  ω    -68.00 -36.00   0.50    1.80    -- -104.00  59.00-120.00   64
 29  ω    -68.00 -36.00   0.50    1.80    -- -104.00  59.00-180.00   64
 30  ω   -172.00 -82.00   0.50    1.80    -- -104.00 -59.00 -60.00  180
 31  ω    -83.00 -36.00   0.50    1.80    -- -104.00  68.00 -90.00   94
 32  ω   -171.00 -85.00   0.50    1.80    -- -104.00 -50.00-150.00  172
 33  ω   -172.00 -77.00   0.50    1.80    -- -104.00 -76.00 125.96  190
 34  ω   -127.00 -35.00   0.50    1.80    -- -104.00 145.00  90.00  184
 35  ω   -174.00 -90.00   0.50    1.80    -- -104.00 -25.00  30.00  168
 36  ω    -83.00 -36.00   0.50    1.80    -- -104.00  68.00  90.00   94
 37  ω   -172.00 -80.00   0.50    1.80    -- -104.00 -68.00  30.00  184
 38  ω   -106.00 -30.00   0.50    1.80    -- -104.00  96.00-120.00  152
 39  ω   -114.00 -38.00   0.50    1.80    -- -104.00 127.00  46.71  152
 40  ω   -172.00 -63.00   0.50    1.80    -- -104.00-139.00 161.41  218
 41  ω   -127.00 -35.00   0.50    1.80    -- -104.00 145.00 -90.00  184
 42  ω   -171.00 -81.00   0.50    1.80    -- -104.00-110.00-109.65  180
 43  ω   -174.00 -90.00   0.50    1.80    -- -104.00 -25.00 120.00  168
 44  ω   -105.00 -35.00   0.50    1.80    -- -104.00  77.00  30.00  140
 45  ω   -109.00 -39.00   0.50    1.80    -- -104.00 113.00 -82.81  140
 46  ω   -171.00 -85.00   0.50    1.80    -- -104.00 -50.00  60.00  172
 47  ω   -168.00 -78.00   0.50    1.80    -- -104.00-117.00-180.00  180
 48  ω   -170.00 -85.00   0.50    1.80    -- -104.00 -49.00-102.00  170
 49  ω   -168.00 -76.00   0.50    1.80    -- -104.00-120.00-104.06  184
 50  ω   -172.00 -80.00   0.50    1.80    -- -104.00 -68.00   0.00  184
 51  ω   -172.00 -90.00   0.50    1.80    -- -104.00 -33.00 120.00  164
 52  ω     36.00  68.00   0.50    1.80    --  104.00 -59.00  90.00   64
 53  ω     34.00 135.00   0.50    1.80    --  104.00 -87.00  90.00  202
 54  ω     31.00 106.00   0.50    1.80    --  104.00 -96.00 -60.00  150
 55  ω     36.00  83.00   0.50    1.80    --  104.00 -68.00 -30.00   94
 56  ω     85.00 171.00   0.50    1.80    --  104.00  50.00-150.00  172
 57  ω     31.00 106.00   0.50    1.80    --  104.00 -96.00 -90.00  150
 58  ω     36.00  68.00   0.50    1.80    --  104.00 -59.00-150.00   64
 59  ω     40.00 110.00   0.50    1.80    --  104.00-117.00  90.00  140
 60  ω    -43.00  -7.00   0.50    0.40    --  -38.83 -90.00 100.67   72
 61  ω   -107.00 -12.00   0.50    0.40    --  -38.83 -77.00 120.00  190
 62  ω    -43.00 -10.00   0.50    0.40    --  -38.83 -82.00 -79.07   66
 63  ω    -43.00  -9.00   0.50    0.40    --  -38.83 -86.00-133.20   68
 64  ω   -107.00 -12.00   0.50    0.40    --  -38.83 -77.00  60.00  190
 65  ω   -105.00 -23.00   0.50    0.40    --  -38.83 -38.00 -60.00  164
 66  ω    -43.00  -9.00   0.50    0.40    --  -38.83 -86.00 -12.48   68
 67  ω   -106.00 -16.00   0.50    0.40    --  -38.83 -64.00  90.00  180
 68  ω   -106.00 -16.00   0.50    0.40    --  -38.83 -64.00 150.00  180
 69  ω    -43.00 -11.00   0.50    0.40    --  -38.83 -79.00  18.09   64
 70  ω   -105.00 -23.00   0.50    0.40    --  -38.83 -38.00 150.00  164
 71  ω    -24.00  37.00   0.50    0.40    --  -38.83  12.00  30.00  122
 72  ω    -35.00  -6.00   0.50    0.40    --  -38.83 -94.00-123.73   58
 73  ω     41.00 113.00   0.50    0.40    --   38.83 178.00   0.00  144
 74  ω      9.00  43.00   0.50    0.40    --   38.83  86.00  16.96   68
 75  ω     12.00 108.00   0.50    0.40    --   38.83  77.00 -30.00  192
 76  ω     11.00  43.00   0.50    0.40    --   38.83  81.00-160.07   64
 77  ω     24.00 105.00   0.50    0.40    --   38.83  38.00-150.00  162
 78  ω      9.00  43.00   0.50    0.40    --   38.83  85.00  91.99   68
 79  ω      3.00  79.00   0.50    0.40    --   38.83-112.00  30.00  152
 80  ω      6.00  35.00   0.50    0.40    --   38.83  93.00 -52.45   58
 81  ω   -172.00 -80.00   0.50    1.80    -- -104.00 -68.00 -30.00  184
 82  ω     77.00 149.00   0.50    1.80    --  104.00  77.00 -30.00  144
 83  ω     80.00 172.00   0.50    1.80    --  104.00  68.00-120.00  184
 84  ω     77.00 173.00   0.50    1.80    --  104.00  77.00 150.00  192
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0695159000
_diffrn_orient_matrix_UB_12      0.1330036000
_diffrn_orient_matrix_UB_13      0.0210650000
_diffrn_orient_matrix_UB_21      0.0393885000
_diffrn_orient_matrix_UB_22      -0.0491688000
_diffrn_orient_matrix_UB_23      0.1319222000
_diffrn_orient_matrix_UB_31      0.1058821000
_diffrn_orient_matrix_UB_32      0.1057170000
_diffrn_orient_matrix_UB_33      0.0347544000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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                2378
_reflns_number_total             2459
_reflns_odcompleteness_completeness 97.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
#_computing_structure_solution    ?
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2459
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0243
_refine_ls_restrained_S_all      1.075
_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)+(0.0302P)²+0.7162P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0640
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb1 Rb 0.44548(2) 0.51546(2) 0.22991(2) 0.04715(9) Uani 1 1 d . . . . .
O1 O 0.56648(16) 0.2981(2) 0.41592(14) 0.0641(4) Uani 1 1 d . . . . .
N1 N 0.49942(15) 0.2587(2) 0.56559(15) 0.0467(4) Uani 1 1 d . . . . .
C1 C 0.5813(2) 0.2763(2) 0.52671(18) 0.0461(5) Uani 1 1 d . . . . .
C2 C 0.70295(19) 0.2699(2) 0.6213(2) 0.0468(5) Uani 1 1 d . . . . .
C3 C 0.7922(3) 0.3340(3) 0.5989(3) 0.0766(9) Uani 1 1 d . . . . .
H3 H 0.7755 0.3856 0.5261 0.092 Uiso 1 1 calc R . . . .
C4 C 0.9053(3) 0.3234(4) 0.6815(4) 0.0875(10) Uani 1 1 d . . . . .
H4 H 0.9640 0.3695 0.6647 0.105 Uiso 1 1 calc R . . . .
C5 C 0.9328(2) 0.2463(3) 0.7877(3) 0.0704(7) Uani 1 1 d . . . . .
H5 H 1.0099 0.2366 0.8426 0.084 Uiso 1 1 calc R . . . .
C6 C 0.8455(2) 0.1837(3) 0.8121(2) 0.0580(6) Uani 1 1 d . . . . .
H6 H 0.8630 0.1313 0.8847 0.070 Uiso 1 1 calc R . . . .
C7 C 0.73175(19) 0.1970(3) 0.73077(18) 0.0479(5) Uani 1 1 d . . . . .
H7 H 0.6731 0.1558 0.7502 0.058 Uiso 1 1 calc R . . . .
C8 C 0.3838(2) 0.2690(3) 0.4696(2) 0.0559(5) Uani 1 1 d . . . . .
C9 C 0.29438(18) 0.2240(2) 0.51438(18) 0.0466(5) Uani 1 1 d . . . . .
C10 C 0.27222(18) 0.3147(2) 0.59661(18) 0.0479(5) Uani 1 1 d . . . . .
H10 H 0.3090 0.4104 0.6188 0.058 Uiso 1 1 calc R . . . .
C11 C 0.1975(2) 0.2672(3) 0.6461(2) 0.0567(5) Uani 1 1 d . . . . .
H11 H 0.1843 0.3302 0.7018 0.068 Uiso 1 1 calc R . . . .
C12 C 0.1421(2) 0.1278(3) 0.6143(2) 0.0658(6) Uani 1 1 d . . . . .
H12 H 0.0926 0.0943 0.6495 0.079 Uiso 1 1 calc R . . . .
C13 C 0.1600(2) 0.0388(3) 0.5311(3) 0.0679(7) Uani 1 1 d . . . . .
H13 H 0.1212 -0.0553 0.5078 0.082 Uiso 1 1 calc R . . . .
C14 C 0.2346(2) 0.0857(3) 0.4810(2) 0.0585(6) Uani 1 1 d . . . . .
H14 H 0.2452 0.0233 0.4235 0.070 Uiso 1 1 calc R . . . .
H8A H 0.387(2) 0.214(3) 0.395(3) 0.068(8) Uiso 1 1 d . . . . .
H8B H 0.372(2) 0.378(3) 0.442(2) 0.062(7) 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
Rb1 O1 2.8768(17) . ?
Rb1 O1 3.0058(17) 2_655 ?
Rb1 N1 3.0291(17) 3_666 ?
Rb1 N1 3.3625(18) 4_565 ?
Rb1 C1 3.6120(19) 3_666 ?
Rb1 C2 3.6215(18) 3_666 ?
Rb1 C7 3.528(2) 3_666 ?
Rb1 C9 3.296(2) 4_565 ?
Rb1 C10 3.658(2) 3_666 ?
Rb1 C10 3.587(2) 4_565 ?
Rb1 C13 3.483(3) 4_565 ?
Rb1 C14 3.254(2) 4_565 ?
O1 Rb1 3.0058(17) 2_645 ?
O1 C1 1.301(2) . ?
N1 Rb1 3.0291(17) 3_666 ?
N1 Rb1 3.3625(18) 4_566 ?
N1 C1 1.315(3) . ?
N1 C8 1.464(3) . ?
C1 Rb1 3.6120(19) 3_666 ?
C1 C2 1.509(3) . ?
C2 Rb1 3.6215(18) 3_666 ?
C2 C3 1.386(3) . ?
C2 C7 1.387(3) . ?
C3 H3 0.9400 . ?
C3 C4 1.384(5) . ?
C4 H4 0.9400 . ?
C4 C5 1.374(5) . ?
C5 H5 0.9400 . ?
C5 C6 1.371(4) . ?
C6 H6 0.9400 . ?
C6 C7 1.387(3) . ?
C7 Rb1 3.528(2) 3_666 ?
C7 H7 0.9400 . ?
C8 C9 1.498(3) . ?
C8 H8A 1.04(3) . ?
C8 H8B 1.00(3) . ?
C9 Rb1 3.296(2) 4_566 ?
C9 C10 1.393(3) . ?
C9 C14 1.394(3) . ?
C10 Rb1 3.658(2) 3_666 ?
C10 Rb1 3.587(2) 4_566 ?
C10 H10 0.9400 . ?
C10 C11 1.379(3) . ?
C11 H11 0.9400 . ?
C11 C12 1.378(4) . ?
C12 Rb1 3.741(3) 4_566 ?
C12 H12 0.9400 . ?
C12 C13 1.368(4) . ?
C13 Rb1 3.483(3) 4_566 ?
C13 H13 0.9400 . ?
C13 C14 1.380(4) . ?
C14 Rb1 3.254(2) 4_566 ?
C14 H14 0.9400 . ?

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 Rb1 O1 152.78(3) . 2_655 ?
O1 Rb1 N1 80.23(4) . 4_565 ?
O1 Rb1 N1 101.69(4) 2_655 4_565 ?
O1 Rb1 N1 84.62(5) . 3_666 ?
O1 Rb1 N1 83.97(4) 2_655 3_666 ?
O1 Rb1 C1 94.37(4) 2_655 3_666 ?
O1 Rb1 C1 83.11(4) . 3_666 ?
O1 Rb1 C2 87.82(5) 2_655 3_666 ?
O1 Rb1 C2 99.47(5) . 3_666 ?
O1 Rb1 C7 67.46(5) 2_655 3_666 ?
O1 Rb1 C7 121.77(5) . 3_666 ?
O1 Rb1 C9 99.93(5) 2_655 4_565 ?
O1 Rb1 C9 99.53(5) . 4_565 ?
O1 Rb1 C10 73.99(5) . 3_666 ?
O1 Rb1 C10 82.16(5) . 4_565 ?
O1 Rb1 C10 79.28(5) 2_655 3_666 ?
O1 Rb1 C10 120.92(5) 2_655 4_565 ?
O1 Rb1 C13 84.83(6) 2_655 4_565 ?
O1 Rb1 C13 122.22(6) . 4_565 ?
O1 Rb1 C14 81.03(5) 2_655 4_565 ?
O1 Rb1 C14 122.21(6) . 4_565 ?
N1 Rb1 N1 156.610(15) 3_666 4_565 ?
N1 Rb1 C1 163.11(4) 4_565 3_666 ?
N1 Rb1 C1 20.53(5) 3_666 3_666 ?
N1 Rb1 C2 159.83(5) 4_565 3_666 ?
N1 Rb1 C2 40.99(5) 3_666 3_666 ?
N1 Rb1 C7 51.25(5) 3_666 3_666 ?
N1 Rb1 C7 151.72(5) 4_565 3_666 ?
N1 Rb1 C9 159.10(5) 3_666 4_565 ?
N1 Rb1 C10 104.12(5) 4_565 3_666 ?
N1 Rb1 C10 54.20(5) 3_666 3_666 ?
N1 Rb1 C10 142.12(5) 3_666 4_565 ?
N1 Rb1 C10 52.81(5) 4_565 4_565 ?
N1 Rb1 C13 119.36(6) 3_666 4_565 ?
N1 Rb1 C13 83.92(6) 4_565 4_565 ?
N1 Rb1 C14 140.64(6) 3_666 4_565 ?
C1 Rb1 C2 24.09(5) 3_666 3_666 ?
C1 Rb1 C10 73.59(5) 3_666 3_666 ?
C2 Rb1 C10 95.06(5) 3_666 3_666 ?
C7 Rb1 C1 41.74(5) 3_666 3_666 ?
C7 Rb1 C2 22.33(5) 3_666 3_666 ?
C7 Rb1 C10 99.43(5) 3_666 3_666 ?
C7 Rb1 C10 108.85(5) 3_666 4_565 ?
C9 Rb1 N1 42.95(5) 4_565 4_565 ?
C9 Rb1 C1 139.09(5) 4_565 3_666 ?
C9 Rb1 C2 118.27(5) 4_565 3_666 ?
C9 Rb1 C7 111.13(5) 4_565 3_666 ?
C9 Rb1 C10 22.85(5) 4_565 4_565 ?
C9 Rb1 C10 146.66(5) 4_565 3_666 ?
C9 Rb1 C13 41.64(6) 4_565 4_565 ?
C10 Rb1 C1 122.08(5) 4_565 3_666 ?
C10 Rb1 C2 107.05(5) 4_565 3_666 ?
C10 Rb1 C10 149.83(5) 4_565 3_666 ?
C13 Rb1 C1 102.89(6) 4_565 3_666 ?
C13 Rb1 C2 79.23(6) 4_565 3_666 ?
C13 Rb1 C7 69.49(6) 4_565 3_666 ?
C13 Rb1 C10 45.63(5) 4_565 4_565 ?
C13 Rb1 C10 163.34(6) 4_565 3_666 ?
C14 Rb1 N1 62.65(6) 4_565 4_565 ?
C14 Rb1 C1 125.97(6) 4_565 3_666 ?
C14 Rb1 C2 102.05(6) 4_565 3_666 ?
C14 Rb1 C7 89.41(6) 4_565 3_666 ?
C14 Rb1 C9 24.57(6) 4_565 4_565 ?
C14 Rb1 C10 40.31(5) 4_565 4_565 ?
C14 Rb1 C10 153.30(6) 4_565 3_666 ?
C14 Rb1 C13 23.32(7) 4_565 4_565 ?
Rb1 O1 Rb1 100.91(5) . 2_645 ?
C1 O1 Rb1 136.25(13) . . ?
C1 O1 Rb1 116.54(13) . 2_645 ?
Rb1 N1 Rb1 90.29(4) 3_666 4_566 ?
C1 N1 Rb1 132.82(13) . 4_566 ?
C1 N1 Rb1 105.59(13) . 3_666 ?
C1 N1 C8 112.81(17) . . ?
C8 N1 Rb1 116.21(13) . 3_666 ?
C8 N1 Rb1 98.07(13) . 4_566 ?
O1 C1 Rb1 139.35(13) . 3_666 ?
O1 C1 N1 126.1(2) . . ?
O1 C1 C2 118.24(19) . . ?
N1 C1 Rb1 53.88(10) . 3_666 ?
N1 C1 C2 115.70(17) . . ?
C2 C1 Rb1 78.31(10) . 3_666 ?
C1 C2 Rb1 77.60(10) . 3_666 ?
C3 C2 Rb1 121.61(16) . 3_666 ?
C3 C2 C1 119.9(2) . . ?
C3 C2 C7 117.2(2) . . ?
C7 C2 Rb1 75.04(12) . 3_666 ?
C7 C2 C1 122.86(19) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.3(3) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.7(3) . . ?
C6 C5 H5 120.7 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.7(3) . . ?
C7 C6 H6 119.7 . . ?
Rb1 C7 H7 67.8 3_666 . ?
C2 C7 Rb1 82.63(12) . 3_666 ?
C2 C7 H7 119.4 . . ?
C6 C7 Rb1 119.92(14) . 3_666 ?
C6 C7 C2 121.3(2) . . ?
C6 C7 H7 119.4 . . ?
N1 C8 C9 110.78(18) . . ?
N1 C8 H8A 106.9(14) . . ?
N1 C8 H8B 107.2(15) . . ?
C9 C8 H8A 120.0(15) . . ?
C9 C8 H8B 109.5(15) . . ?
H8A C8 H8B 101(2) . . ?
C8 C9 Rb1 100.04(13) . 4_566 ?
C10 C9 Rb1 90.37(12) . 4_566 ?
C10 C9 C8 121.2(2) . . ?
C10 C9 C14 117.1(2) . . ?
C14 C9 Rb1 76.02(12) . 4_566 ?
C14 C9 C8 121.6(2) . . ?
Rb1 C10 Rb1 77.54(4) 4_566 3_666 ?
Rb1 C10 H10 116.0 4_566 . ?
Rb1 C10 H10 38.6 3_666 . ?
C9 C10 Rb1 102.12(14) . 3_666 ?
C9 C10 Rb1 66.78(11) . 4_566 ?
C9 C10 H10 119.3 . . ?
C11 C10 Rb1 88.00(14) . 4_566 ?
C11 C10 Rb1 123.71(15) . 3_666 ?
C11 C10 C9 121.4(2) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.3(2) . . ?
C12 C11 H11 119.8 . . ?
Rb1 C12 H12 120.1 4_566 . ?
C11 C12 Rb1 81.81(15) . 4_566 ?
C11 C12 H12 120.4 . . ?
C13 C12 Rb1 68.61(15) . 4_566 ?
C13 C12 C11 119.3(2) . . ?
C13 C12 H12 120.4 . . ?
Rb1 C13 H13 111.3 4_566 . ?
C12 C13 Rb1 89.93(16) . 4_566 ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.7(2) . . ?
C14 C13 Rb1 68.99(14) . 4_566 ?
C14 C13 H13 119.6 . . ?
Rb1 C14 H14 103.2 4_566 . ?
C9 C14 Rb1 79.41(12) . 4_566 ?
C9 C14 H14 119.4 . . ?
C13 C14 Rb1 87.69(15) . 4_566 ?
C13 C14 C9 121.1(2) . . ?
C13 C14 H14 119.4 . . ?

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
Rb1 O1 C1 Rb1 -164.04(14) 2_645 . . 3_666 ?
Rb1 O1 C1 Rb1 -18.2(4) . . . 3_666 ?
Rb1 O1 C1 N1 56.1(3) . . . . ?
Rb1 O1 C1 N1 -89.8(2) 2_645 . . . ?
Rb1 O1 C1 C2 -123.97(19) . . . . ?
Rb1 O1 C1 C2 90.2(2) 2_645 . . . ?
Rb1 N1 C1 Rb1 -105.40(17) 4_566 . . 3_666 ?
Rb1 N1 C1 O1 -129.08(19) 3_666 . . . ?
Rb1 N1 C1 O1 125.52(19) 4_566 . . . ?
Rb1 N1 C1 C2 -54.4(2) 4_566 . . . ?
Rb1 N1 C1 C2 50.98(18) 3_666 . . . ?
Rb1 N1 C8 C9 -66.8(2) 3_666 . . . ?
Rb1 N1 C8 C9 27.54(19) 4_566 . . . ?
Rb1 C1 C2 C3 -119.5(2) 3_666 . . . ?
Rb1 C1 C2 C7 62.84(18) 3_666 . . . ?
Rb1 C2 C3 C4 89.6(3) 3_666 . . . ?
Rb1 C2 C7 C6 -120.7(2) 3_666 . . . ?
Rb1 C9 C10 Rb1 70.60(7) 4_566 . . 3_666 ?
Rb1 C9 C10 C11 -72.2(2) 4_566 . . . ?
Rb1 C9 C14 C13 80.7(2) 4_566 . . . ?
Rb1 C10 C11 C12 -135.06(19) 3_666 . . . ?
Rb1 C10 C11 C12 -61.5(2) 4_566 . . . ?
Rb1 C12 C13 C14 -65.3(2) 4_566 . . . ?
Rb1 C13 C14 C9 -76.2(2) 4_566 . . . ?
O1 C1 C2 Rb1 140.20(18) . . . 3_666 ?
O1 C1 C2 C3 20.7(3) . . . . ?
O1 C1 C2 C7 -157.0(2) . . . . ?
N1 C1 C2 Rb1 -39.86(16) . . . 3_666 ?
N1 C1 C2 C3 -159.4(2) . . . . ?
N1 C1 C2 C7 23.0(3) . . . . ?
N1 C8 C9 Rb1 -28.3(2) . . . 4_566 ?
N1 C8 C9 C10 68.3(3) . . . . ?
N1 C8 C9 C14 -108.0(2) . . . . ?
C1 N1 C8 C9 171.08(18) . . . . ?
C1 C2 C3 C4 -176.8(3) . . . . ?
C1 C2 C7 Rb1 -64.08(17) . . . 3_666 ?
C1 C2 C7 C6 175.26(19) . . . . ?
C2 C3 C4 C5 1.2(5) . . . . ?
C3 C2 C7 Rb1 118.2(2) . . . 3_666 ?
C3 C2 C7 C6 -2.4(3) . . . . ?
C3 C4 C5 C6 -1.9(5) . . . . ?
C4 C5 C6 C7 0.5(4) . . . . ?
C5 C6 C7 Rb1 -98.4(2) . . . 3_666 ?
C5 C6 C7 C2 1.8(4) . . . . ?
C7 C2 C3 C4 1.0(4) . . . . ?
C8 N1 C1 Rb1 127.9(2) . . . 3_666 ?
C8 N1 C1 O1 -1.2(3) . . . . ?
C8 N1 C1 C2 178.91(18) . . . . ?
C8 C9 C10 Rb1 -102.00(19) . . . 4_566 ?
C8 C9 C10 Rb1 -31.4(2) . . . 3_666 ?
C8 C9 C10 C11 -174.2(2) . . . . ?
C8 C9 C14 Rb1 93.32(19) . . . 4_566 ?
C8 C9 C14 C13 174.1(2) . . . . ?
C9 C10 C11 C12 -0.4(4) . . . . ?
C10 C9 C14 Rb1 -83.12(17) . . . 4_566 ?
C10 C9 C14 C13 -2.4(3) . . . . ?
C10 C11 C12 Rb1 58.3(2) . . . 4_566 ?
C10 C11 C12 C13 -1.5(4) . . . . ?
C11 C12 C13 Rb1 66.7(2) . . . 4_566 ?
C11 C12 C13 C14 1.4(4) . . . . ?
C12 C13 C14 Rb1 76.7(3) . . . 4_566 ?
C12 C13 C14 C9 0.6(4) . . . . ?
C14 C9 C10 Rb1 145.05(16) . . . 3_666 ?
C14 C9 C10 Rb1 74.46(17) . . . 4_566 ?
C14 C9 C10 C11 2.3(3) . . . . ?

_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'

_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 1.385
_oxdiff_exptl_absorpt_empirical_full_min 0.790

#===END





_chemical_properties_physical    
;
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
;
####################################################################### 
# 
# 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_jw-78_1_auto
_database_code_depnum_ccdc_archive 'CCDC 2293056'
loop_
_audit_author_name
_audit_author_address
'Alan Kennedy'
;University of Strathclyde
United Kingdom
;
_audit_update_record             
;
2023-09-05 deposited with the CCDC.	2023-11-22 downloaded from the CCDC.
;
_audit_creation_date             2023-05-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C56 H48 Cs4 N4 O4)'
_chemical_formula_sum            'C14 H12 Cs N O'
_chemical_formula_weight         343.16
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.7457 7.9052 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        Pca21
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   18.6607(4)
_cell_length_b                   6.0929(2)
_cell_length_c                   22.6838(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2579.10(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    220(2)

_cell_measurement_reflns_used    24994
_cell_measurement_theta_min      3.8840
_cell_measurement_theta_max      72.9910

_shelx_estimated_absorpt_T_max   0.305
_shelx_estimated_absorpt_T_min   0.214
_exptl_absorpt_coefficient_mu    22.254
_exptl_absorpt_correction_T_min  0.216
_exptl_absorpt_correction_T_max  0.474
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            37960
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         74.464
_diffrn_reflns_theta_min         3.897
_diffrn_ambient_temperature      220(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaky Synegy-i'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microsource tube'
_reflns_Friedel_coverage         0.947
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                4496
_reflns_number_total             5087
_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
_computing_data_collection       CrysalisPro

_computing_data_reduction        CrysalisPro

_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.929
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.478(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5087
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.194
_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)+(0.0377P)²+7.6930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1147
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.522(15)
 0.478(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C18(H18A,H18B)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.41455(4) -0.08507(14) 0.50460(4) 0.0597(2) Uani 1 1 d . . . . .
Cs2 Cs 0.16244(4) 1.08191(13) 0.46220(3) 0.0553(2) Uani 1 1 d . . . . .
O1 O 0.5315(5) 0.1838(13) 0.4584(5) 0.058(2) Uani 1 1 d . . . . .
O2 O 0.3140(8) 0.2947(18) 0.4972(6) 0.095(4) Uani 1 1 d . . . . .
N1 N 0.5407(7) 0.5486(17) 0.4862(6) 0.054(3) Uani 1 1 d . . . . .
N2 N 0.2710(5) 0.6406(16) 0.4688(5) 0.049(2) Uani 1 1 d . . . . .
C1 C 0.5257(6) 0.3926(17) 0.4502(5) 0.041(3) Uani 1 1 d . . . . .
C3 C 0.5671(8) 0.477(3) 0.5441(7) 0.062(3) Uani 1 1 d . . . . .
H3A H 0.6195 0.4869 0.5451 0.074 Uiso 1 1 calc R . . . .
H3B H 0.5537 0.3233 0.5508 0.074 Uiso 1 1 calc R . . . .
C4 C 0.5353(7) 0.620(2) 0.5924(6) 0.059(3) Uani 1 1 d . . . . .
C5 C 0.4692(8) 0.569(3) 0.6160(7) 0.067(4) Uani 1 1 d . . . . .
H5 H 0.4466 0.4368 0.6056 0.081 Uiso 1 1 calc R . . . .
C6 C 0.4358(10) 0.714(4) 0.6556(8) 0.084(5) Uani 1 1 d . . . . .
H6 H 0.3908 0.6778 0.6714 0.101 Uiso 1 1 calc R . . . .
C7 C 0.4681(10) 0.909(4) 0.6715(7) 0.084(5) Uani 1 1 d . . . . .
H7 H 0.4449 1.0082 0.6968 0.101 Uiso 1 1 calc R . . . .
C8 C 0.5364(10) 0.955(3) 0.6490(7) 0.076(4) Uani 1 1 d . . . . .
H8 H 0.5602 1.0841 0.6603 0.091 Uiso 1 1 calc R . . . .
C9 C 0.5689(8) 0.811(3) 0.6105(6) 0.064(4) Uani 1 1 d . . . . .
H9 H 0.6150 0.8433 0.5961 0.077 Uiso 1 1 calc R . . . .
C10 C 0.4965(7) 0.458(2) 0.3907(6) 0.047(3) Uani 1 1 d . . . . .
C11 C 0.4625(7) 0.303(2) 0.3550(6) 0.055(3) Uani 1 1 d . . . . .
H11 H 0.4568 0.1593 0.3693 0.066 Uiso 1 1 calc R . . . .
C12 C 0.4371(8) 0.352(2) 0.3001(7) 0.061(3) Uani 1 1 d . . . . .
H12 H 0.4145 0.2427 0.2776 0.073 Uiso 1 1 calc R . . . .
C13 C 0.4442(8) 0.564(3) 0.2769(7) 0.064(4) Uani 1 1 d . . . . .
H13 H 0.4267 0.5994 0.2393 0.076 Uiso 1 1 calc R . . . .
C14 C 0.4781(7) 0.718(2) 0.3120(7) 0.059(3) Uani 1 1 d . . . . .
H14 H 0.4843 0.8611 0.2973 0.070 Uiso 1 1 calc R . . . .
C15 C 0.5028(6) 0.669(2) 0.3674(6) 0.049(3) Uani 1 1 d . . . . .
H15 H 0.5244 0.7802 0.3901 0.059 Uiso 1 1 calc R . . . .
C16 C 0.2870(6) 0.4873(19) 0.5067(7) 0.048(3) Uani 1 1 d . . . . .
C18 C 0.2893(8) 0.584(2) 0.4077(6) 0.051(3) Uani 1 1 d . . . . .
H18A H 0.2749 0.4326 0.3995 0.061 Uiso 1 1 calc R . . . .
H18B H 0.3412 0.5957 0.4020 0.061 Uiso 1 1 calc R . . . .
C19 C 0.2513(7) 0.738(2) 0.3662(6) 0.051(3) Uani 1 1 d . . . . .
C20 C 0.2840(7) 0.933(2) 0.3470(6) 0.055(3) Uani 1 1 d . . . . .
H20 H 0.3315 0.9630 0.3579 0.066 Uiso 1 1 calc R . . . .
C21 C 0.2473(8) 1.079(2) 0.3124(6) 0.059(3) Uani 1 1 d . . . . .
H21 H 0.2698 1.2086 0.2996 0.071 Uiso 1 1 calc R . . . .
C22 C 0.1770(8) 1.036(3) 0.2963(6) 0.066(4) Uani 1 1 d . . . . .
H22 H 0.1513 1.1388 0.2738 0.079 Uiso 1 1 calc R . . . .
C23 C 0.1449(7) 0.843(3) 0.3130(7) 0.065(4) Uani 1 1 d . . . . .
H23 H 0.0978 0.8121 0.3011 0.078 Uiso 1 1 calc R . . . .
C24 C 0.1819(7) 0.697(2) 0.3473(6) 0.058(3) Uani 1 1 d . . . . .
H24 H 0.1595 0.5656 0.3584 0.069 Uiso 1 1 calc R . . . .
C25 C 0.2693(6) 0.538(2) 0.5708(6) 0.044(3) Uani 1 1 d . . . . .
C26 C 0.2484(7) 0.745(2) 0.5892(6) 0.051(3) Uani 1 1 d . . . . .
H26 H 0.2458 0.8588 0.5615 0.061 Uiso 1 1 calc R . . . .
C27 C 0.2311(7) 0.788(2) 0.6473(6) 0.056(3) Uani 1 1 d . . . . .
H27 H 0.2172 0.9296 0.6587 0.067 Uiso 1 1 calc R . . . .
C28 C 0.2344(8) 0.621(2) 0.6884(6) 0.061(3) Uani 1 1 d . . . . .
H28 H 0.2232 0.6485 0.7282 0.073 Uiso 1 1 calc R . . . .
C29 C 0.2542(11) 0.415(3) 0.6707(7) 0.075(4) Uani 1 1 d . . . . .
H29 H 0.2551 0.2995 0.6982 0.090 Uiso 1 1 calc R . . . .
C30 C 0.2729(9) 0.375(2) 0.6130(7) 0.061(4) Uani 1 1 d . . . . .
H30 H 0.2884 0.2338 0.6020 0.073 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 O1 2.923(9) . ?
Cs1 O2 2.984(10) . ?
Cs1 N1 3.271(12) 1_545 ?
Cs1 N2 3.260(11) 1_545 ?
Cs1 C1 3.781(11) . ?
Cs1 C4 3.502(14) 1_545 ?
Cs1 C5 3.445(16) 1_545 ?
Cs1 C6 3.658(17) 1_545 ?
Cs1 C9 3.803(15) 1_545 ?
Cs1 C16 3.529(12) 1_545 ?
Cs1 C18 3.789(13) 1_545 ?
Cs1 C26 3.792(14) 1_545 ?
Cs2 O1 2.933(9) 3_465 ?
Cs2 O2 3.211(15) 1_565 ?
Cs2 N1 3.244(11) 3_475 ?
Cs2 N2 3.370(10) . ?
Cs2 C3 3.720(16) 3_475 ?
Cs2 C16 3.538(12) 1_565 ?
Cs2 C19 3.448(12) . ?
Cs2 C20 3.578(13) . ?
Cs2 C21 3.749(14) . ?
Cs2 C22 3.784(15) . ?
Cs2 C23 3.697(15) . ?
Cs2 C24 3.523(14) . ?
O1 Cs2 2.933(8) 3_565 ?
O1 C1 1.290(13) . ?
O2 Cs2 3.211(15) 1_545 ?
O2 C16 1.295(15) . ?
N1 Cs1 3.271(12) 1_565 ?
N1 Cs2 3.244(11) 3_575 ?
N1 C1 1.283(16) . ?
N1 C3 1.469(19) . ?
N2 Cs1 3.260(10) 1_565 ?
N2 C16 1.303(16) . ?
N2 C18 1.468(17) . ?
C1 Cs2 3.866(11) 3_565 ?
C1 C10 1.509(18) . ?
C3 Cs2 3.720(16) 3_575 ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 C4 1.52(2) . ?
C4 Cs1 3.502(14) 1_565 ?
C4 C5 1.38(2) . ?
C4 C9 1.38(2) . ?
C5 Cs1 3.445(16) 1_565 ?
C5 H5 0.9400 . ?
C5 C6 1.41(3) . ?
C6 Cs1 3.658(17) 1_565 ?
C6 H6 0.9400 . ?
C6 C7 1.38(3) . ?
C7 Cs1 3.915(17) 1_565 ?
C7 H7 0.9400 . ?
C7 C8 1.40(2) . ?
C8 H8 0.9400 . ?
C8 C9 1.38(2) . ?
C9 Cs1 3.803(15) 1_565 ?
C9 Cs2 3.845(14) 3_575 ?
C9 H9 0.9400 . ?
C10 C11 1.397(19) . ?
C10 C15 1.398(18) . ?
C11 H11 0.9400 . ?
C11 C12 1.37(2) . ?
C12 H12 0.9400 . ?
C12 C13 1.40(2) . ?
C13 H13 0.9400 . ?
C13 C14 1.38(2) . ?
C14 H14 0.9400 . ?
C14 C15 1.37(2) . ?
C15 Cs1 3.827(13) 1_565 ?
C15 H15 0.9400 . ?
C16 Cs1 3.529(12) 1_565 ?
C16 Cs2 3.538(12) 1_545 ?
C16 C25 1.525(19) . ?
C18 Cs1 3.789(13) 1_565 ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 C19 1.504(19) . ?
C19 C20 1.404(18) . ?
C19 C24 1.388(18) . ?
C20 H20 0.9400 . ?
C20 C21 1.37(2) . ?
C21 H21 0.9400 . ?
C21 C22 1.387(19) . ?
C22 H22 0.9400 . ?
C22 C23 1.37(2) . ?
C23 H23 0.9400 . ?
C23 C24 1.37(2) . ?
C24 H24 0.9400 . ?
C25 Cs1 3.856(12) 1_565 ?
C25 C26 1.379(18) . ?
C25 C30 1.383(18) . ?
C26 Cs1 3.792(14) 1_565 ?
C26 H26 0.9400 . ?
C26 C27 1.381(18) . ?
C27 H27 0.9400 . ?
C27 C28 1.381(19) . ?
C28 H28 0.9400 . ?
C28 C29 1.37(2) . ?
C29 H29 0.9400 . ?
C29 C30 1.38(2) . ?
C30 H30 0.9400 . ?

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 Cs1 O2 90.8(3) . . ?
O1 Cs1 N1 78.4(3) . 1_545 ?
O1 Cs1 N2 144.2(3) . 1_545 ?
O1 Cs1 C1 16.7(2) . . ?
O1 Cs1 C4 90.6(3) . 1_545 ?
O1 Cs1 C5 112.6(3) . 1_545 ?
O1 Cs1 C6 116.3(4) . 1_545 ?
O1 Cs1 C9 75.8(3) . 1_545 ?
O1 Cs1 C16 157.2(3) . 1_545 ?
O1 Cs1 C18 123.4(3) . 1_545 ?
O1 Cs1 C26 161.0(3) . 1_545 ?
O2 Cs1 N1 167.1(3) . 1_545 ?
O2 Cs1 N2 82.4(3) . 1_545 ?
O2 Cs1 C1 74.3(3) . . ?
O2 Cs1 C4 146.5(4) . 1_545 ?
O2 Cs1 C5 134.6(4) . 1_545 ?
O2 Cs1 C6 112.4(4) . 1_545 ?
O2 Cs1 C9 129.9(4) . 1_545 ?
O2 Cs1 C16 98.6(4) . 1_545 ?
O2 Cs1 C18 89.5(3) . 1_545 ?
O2 Cs1 C26 74.1(3) . 1_545 ?
N1 Cs1 C1 95.1(2) 1_545 . ?
N1 Cs1 C4 42.3(3) 1_545 1_545 ?
N1 Cs1 C5 57.5(3) 1_545 1_545 ?
N1 Cs1 C6 79.2(4) 1_545 1_545 ?
N1 Cs1 C9 54.7(3) 1_545 1_545 ?
N1 Cs1 C16 89.0(3) 1_545 1_545 ?
N1 Cs1 C18 90.4(3) 1_545 1_545 ?
N1 Cs1 C26 117.8(3) 1_545 1_545 ?
N2 Cs1 N1 102.1(3) 1_545 1_545 ?
N2 Cs1 C1 139.8(3) 1_545 . ?
N2 Cs1 C4 114.0(3) 1_545 1_545 ?
N2 Cs1 C5 96.4(3) 1_545 1_545 ?
N2 Cs1 C6 98.7(4) 1_545 1_545 ?
N2 Cs1 C9 133.9(3) 1_545 1_545 ?
N2 Cs1 C16 21.7(3) 1_545 1_545 ?
N2 Cs1 C18 22.5(3) 1_545 1_545 ?
N2 Cs1 C26 46.7(3) 1_545 1_545 ?
C1 Cs1 C9 85.3(3) . 1_545 ?
C1 Cs1 C18 124.0(3) . 1_545 ?
C1 Cs1 C26 145.5(3) . 1_545 ?
C4 Cs1 C1 103.1(3) 1_545 . ?
C4 Cs1 C6 39.3(4) 1_545 1_545 ?
C4 Cs1 C9 21.3(3) 1_545 1_545 ?
C4 Cs1 C16 92.8(3) 1_545 1_545 ?
C4 Cs1 C18 117.0(3) 1_545 1_545 ?
C4 Cs1 C26 95.6(3) 1_545 1_545 ?
C5 Cs1 C1 123.2(3) 1_545 . ?
C5 Cs1 C4 22.9(3) 1_545 1_545 ?
C5 Cs1 C6 22.6(4) 1_545 1_545 ?
C5 Cs1 C9 37.9(3) 1_545 1_545 ?
C5 Cs1 C16 74.8(3) 1_545 1_545 ?
C5 Cs1 C18 106.4(3) 1_545 1_545 ?
C5 Cs1 C26 72.7(3) 1_545 1_545 ?
C6 Cs1 C1 120.2(4) 1_545 . ?
C6 Cs1 C9 43.2(4) 1_545 1_545 ?
C6 Cs1 C18 115.6(4) 1_545 1_545 ?
C6 Cs1 C26 61.5(3) 1_545 1_545 ?
C16 Cs1 C1 160.5(3) 1_545 . ?
C16 Cs1 C6 79.3(4) 1_545 1_545 ?
C16 Cs1 C9 112.3(3) 1_545 1_545 ?
C16 Cs1 C18 36.8(3) 1_545 1_545 ?
C16 Cs1 C26 40.5(3) 1_545 1_545 ?
C18 Cs1 C9 138.2(3) 1_545 1_545 ?
C18 Cs1 C26 69.1(3) 1_545 1_545 ?
C26 Cs1 C9 104.7(3) 1_545 1_545 ?
O1 Cs2 O2 164.6(3) 3_465 1_565 ?
O1 Cs2 N1 78.7(3) 3_465 3_475 ?
O1 Cs2 N2 93.5(2) 3_465 . ?
O1 Cs2 C3 90.9(3) 3_465 3_475 ?
O1 Cs2 C16 160.3(3) 3_465 1_565 ?
O1 Cs2 C19 92.7(3) 3_465 . ?
O1 Cs2 C20 111.5(3) 3_465 . ?
O1 Cs2 C21 108.8(3) 3_465 . ?
O1 Cs2 C22 89.4(3) 3_465 . ?
O1 Cs2 C23 71.5(3) 3_465 . ?
O1 Cs2 C24 72.3(3) 3_465 . ?
O2 Cs2 N1 107.2(3) 1_565 3_475 ?
O2 Cs2 N2 77.4(3) 1_565 . ?
O2 Cs2 C3 90.3(3) 1_565 3_475 ?
O2 Cs2 C16 21.4(3) 1_565 1_565 ?
O2 Cs2 C19 88.7(3) 1_565 . ?
O2 Cs2 C20 74.0(3) 1_565 . ?
O2 Cs2 C21 81.6(3) 1_565 . ?
O2 Cs2 C22 102.3(3) 1_565 . ?
O2 Cs2 C23 117.6(3) 1_565 . ?
O2 Cs2 C24 111.1(3) 1_565 . ?
N1 Cs2 N2 165.3(3) 3_475 . ?
N1 Cs2 C3 23.1(3) 3_475 3_475 ?
N1 Cs2 C16 85.9(3) 3_475 1_565 ?
N1 Cs2 C19 149.9(3) 3_475 . ?
N1 Cs2 C20 138.0(3) 3_475 . ?
N1 Cs2 C21 116.8(3) 3_475 . ?
N1 Cs2 C22 105.6(3) 3_475 . ?
N1 Cs2 C23 111.4(3) 3_475 . ?
N1 Cs2 C24 131.1(3) 3_475 . ?
N2 Cs2 C3 147.3(3) . 3_475 ?
N2 Cs2 C16 98.6(3) . 1_565 ?
N2 Cs2 C19 41.7(3) . . ?
N2 Cs2 C20 56.5(3) . . ?
N2 Cs2 C21 77.4(3) . . ?
N2 Cs2 C22 86.7(3) . . ?
N2 Cs2 C23 77.3(3) . . ?
N2 Cs2 C24 56.0(3) . . ?
C3 Cs2 C21 131.1(3) 3_475 . ?
C3 Cs2 C22 125.8(3) 3_475 . ?
C16 Cs2 C3 70.6(3) 1_565 3_475 ?
C16 Cs2 C20 88.2(3) 1_565 . ?
C16 Cs2 C21 89.1(3) 1_565 . ?
C16 Cs2 C22 106.7(4) 1_565 . ?
C16 Cs2 C23 126.4(3) 1_565 . ?
C19 Cs2 C3 170.0(3) . 3_475 ?
C19 Cs2 C16 106.8(3) . 1_565 ?
C19 Cs2 C20 23.0(3) . . ?
C19 Cs2 C21 38.9(3) . . ?
C19 Cs2 C22 45.0(3) . . ?
C19 Cs2 C23 39.3(3) . . ?
C19 Cs2 C24 22.9(3) . . ?
C20 Cs2 C3 148.4(3) . 3_475 ?
C20 Cs2 C21 21.4(3) . . ?
C20 Cs2 C22 37.7(3) . . ?
C20 Cs2 C23 44.6(3) . . ?
C21 Cs2 C22 21.2(3) . . ?
C23 Cs2 C3 134.3(3) . 3_475 ?
C23 Cs2 C21 37.4(3) . . ?
C23 Cs2 C22 21.1(3) . . ?
C24 Cs2 C3 154.0(3) . 3_475 ?
C24 Cs2 C16 127.4(3) . 1_565 ?
C24 Cs2 C20 39.2(3) . . ?
C24 Cs2 C21 44.2(3) . . ?
C24 Cs2 C22 37.6(4) . . ?
C24 Cs2 C23 21.7(3) . . ?
Cs1 O1 Cs2 107.6(3) . 3_565 ?
C1 O1 Cs1 122.8(7) . . ?
C1 O1 Cs2 128.2(7) . 3_565 ?
Cs1 O2 Cs2 104.8(4) . 1_545 ?
C16 O2 Cs1 159.7(11) . . ?
C16 O2 Cs2 93.7(9) . 1_545 ?
Cs2 N1 Cs1 93.0(3) 3_575 1_565 ?
C1 N1 Cs1 115.4(8) . 1_565 ?
C1 N1 Cs2 124.1(9) . 3_575 ?
C1 N1 C3 114.9(11) . . ?
C3 N1 Cs1 109.3(8) . 1_565 ?
C3 N1 Cs2 97.0(8) . 3_575 ?
Cs1 N2 Cs2 95.5(3) 1_565 . ?
C16 N2 Cs1 90.9(7) . 1_565 ?
C16 N2 Cs2 137.6(9) . . ?
C16 N2 C18 113.6(11) . . ?
C18 N2 Cs1 99.5(7) . 1_565 ?
C18 N2 Cs2 106.5(7) . . ?
Cs1 C1 Cs2 76.3(2) . 3_565 ?
O1 C1 Cs1 40.5(6) . . ?
O1 C1 Cs2 36.6(5) . 3_565 ?
O1 C1 C10 114.7(11) . . ?
N1 C1 Cs1 118.8(8) . . ?
N1 C1 Cs2 111.4(8) . 3_565 ?
N1 C1 O1 128.4(13) . . ?
N1 C1 C10 116.9(10) . . ?
C10 C1 Cs1 107.3(7) . . ?
C10 C1 Cs2 119.9(7) . 3_565 ?
Cs2 C3 H3A 59.3 3_575 . ?
Cs2 C3 H3B 152.8 3_575 . ?
N1 C3 Cs2 59.9(7) . 3_575 ?
N1 C3 H3A 109.7 . . ?
N1 C3 H3B 109.7 . . ?
N1 C3 C4 110.0(11) . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 Cs2 97.5(9) . 3_575 ?
C4 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
C3 C4 Cs1 97.8(8) . 1_565 ?
C5 C4 Cs1 76.2(9) . 1_565 ?
C5 C4 C3 119.8(14) . . ?
C5 C4 C9 118.8(15) . . ?
C9 C4 Cs1 91.7(9) . 1_565 ?
C9 C4 C3 121.3(13) . . ?
Cs1 C5 H5 101.9 1_565 . ?
C4 C5 Cs1 80.9(9) . 1_565 ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.1(16) . . ?
C6 C5 Cs1 87.3(11) . 1_565 ?
C6 C5 H5 120.0 . . ?
Cs1 C6 H6 109.9 1_565 . ?
C5 C6 Cs1 70.2(10) . 1_565 ?
C5 C6 H6 119.5 . . ?
C7 C6 Cs1 90.3(11) . 1_565 ?
C7 C6 C5 120.9(16) . . ?
C7 C6 H6 119.5 . . ?
Cs1 C7 H7 117.8 1_565 . ?
C6 C7 Cs1 69.1(10) . 1_565 ?
C6 C7 H7 120.8 . . ?
C6 C7 C8 118.3(18) . . ?
C8 C7 Cs1 83.0(10) . 1_565 ?
C8 C7 H7 120.8 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.3(18) . . ?
C9 C8 H8 119.9 . . ?
Cs1 C9 Cs2 76.3(3) 1_565 3_575 ?
Cs1 C9 H9 116.1 1_565 . ?
Cs2 C9 H9 41.1 3_575 . ?
C4 C9 Cs1 67.0(8) . 1_565 ?
C4 C9 Cs2 95.1(9) . 3_575 ?
C4 C9 H9 119.3 . . ?
C8 C9 Cs1 87.8(10) . 1_565 ?
C8 C9 Cs2 130.3(12) . 3_575 ?
C8 C9 C4 121.5(15) . . ?
C8 C9 H9 119.3 . . ?
C11 C10 C1 120.3(12) . . ?
C11 C10 C15 116.2(13) . . ?
C15 C10 C1 123.4(12) . . ?
C10 C11 H11 118.7 . . ?
C12 C11 C10 122.6(13) . . ?
C12 C11 H11 118.7 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.8(14) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 121.5 . . ?
C14 C13 C12 117.0(15) . . ?
C14 C13 H13 121.5 . . ?
C13 C14 H14 118.9 . . ?
C15 C14 C13 122.2(14) . . ?
C15 C14 H14 118.9 . . ?
Cs1 C15 H15 57.2 1_565 . ?
C10 C15 Cs1 90.9(8) . 1_565 ?
C10 C15 H15 119.4 . . ?
C14 C15 Cs1 121.1(8) . 1_565 ?
C14 C15 C10 121.2(13) . . ?
C14 C15 H15 119.4 . . ?
Cs1 C16 Cs2 162.7(5) 1_565 1_545 ?
O2 C16 Cs1 113.8(9) . 1_565 ?
O2 C16 Cs2 64.9(8) . 1_545 ?
O2 C16 N2 129.0(15) . . ?
O2 C16 C25 115.4(13) . . ?
N2 C16 Cs1 67.4(7) . 1_565 ?
N2 C16 Cs2 99.3(8) . 1_545 ?
N2 C16 C25 115.6(11) . . ?
C25 C16 Cs1 90.4(7) . 1_565 ?
C25 C16 Cs2 105.8(7) . 1_545 ?
Cs1 C18 H18A 141.4 1_565 . ?
Cs1 C18 H18B 55.2 1_565 . ?
N2 C18 Cs1 58.1(6) . 1_565 ?
N2 C18 H18A 109.7 . . ?
N2 C18 H18B 109.7 . . ?
N2 C18 C19 109.6(10) . . ?
H18A C18 H18B 108.2 . . ?
C19 C18 Cs1 108.8(8) . 1_565 ?
C19 C18 H18A 109.7 . . ?
C19 C18 H18B 109.7 . . ?
C18 C19 Cs2 102.1(7) . . ?
C20 C19 Cs2 83.7(7) . . ?
C20 C19 C18 121.1(12) . . ?
C24 C19 Cs2 81.6(8) . . ?
C24 C19 C18 121.6(13) . . ?
C24 C19 C20 117.3(13) . . ?
Cs2 C20 H20 110.8 . . ?
C19 C20 Cs2 73.3(7) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 Cs2 86.3(8) . . ?
C21 C20 C19 120.8(12) . . ?
C21 C20 H20 119.6 . . ?
Cs2 C21 H21 117.7 . . ?
C20 C21 Cs2 72.3(8) . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0(13) . . ?
C22 C21 Cs2 80.8(9) . . ?
C22 C21 H21 120.0 . . ?
Cs2 C22 H22 117.0 . . ?
C21 C22 Cs2 78.0(9) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 Cs2 75.9(9) . . ?
C23 C22 C21 120.2(15) . . ?
C23 C22 H22 119.9 . . ?
Cs2 C23 H23 115.3 . . ?
C22 C23 Cs2 83.0(9) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 Cs2 72.0(9) . . ?
C24 C23 C22 119.5(13) . . ?
C24 C23 H23 120.2 . . ?
Cs2 C24 H24 109.0 . . ?
C19 C24 Cs2 75.5(8) . . ?
C19 C24 H24 118.9 . . ?
C23 C24 Cs2 86.3(9) . . ?
C23 C24 C19 122.1(13) . . ?
C23 C24 H24 118.9 . . ?
C16 C25 Cs1 66.3(6) . 1_565 ?
C26 C25 Cs1 77.0(8) . 1_565 ?
C26 C25 C16 122.4(11) . . ?
C26 C25 C30 117.4(13) . . ?
C30 C25 Cs1 131.6(9) . 1_565 ?
C30 C25 C16 120.1(12) . . ?
Cs1 C26 Cs2 79.5(2) 1_565 . ?
Cs1 C26 H26 60.0 1_565 . ?
Cs2 C26 H26 24.6 . . ?
C25 C26 Cs1 82.2(8) . 1_565 ?
C25 C26 Cs2 112.0(8) . . ?
C25 C26 H26 119.1 . . ?
C25 C26 C27 121.8(13) . . ?
C27 C26 Cs1 128.4(10) . 1_565 ?
C27 C26 Cs2 120.7(9) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.6(13) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.2(14) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.7(14) . . ?
C30 C29 H29 119.6 . . ?
C25 C30 H30 119.4 . . ?
C29 C30 C25 121.2(14) . . ?
C29 C30 H30 119.4 . . ?

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
Cs1 O1 C1 Cs2 164.6(15) . . . 3_565 ?
Cs1 O1 C1 N1 91.2(14) . . . . ?
Cs1 O1 C1 C10 -87.9(11) . . . . ?
Cs1 O2 C16 Cs1 43(4) . . . 1_565 ?
Cs1 O2 C16 Cs2 -156(3) . . . 1_545 ?
Cs1 O2 C16 N2 123(3) . . . . ?
Cs1 O2 C16 C25 -59(4) . . . . ?
Cs1 N1 C1 Cs1 -81.4(8) 1_565 . . . ?
Cs1 N1 C1 Cs2 -167.1(3) 1_565 . . 3_565 ?
Cs1 N1 C1 O1 -129.3(11) 1_565 . . . ?
Cs1 N1 C1 C10 49.8(12) 1_565 . . . ?
Cs1 N1 C3 Cs2 -95.6(5) 1_565 . . 3_575 ?
Cs1 N1 C3 C4 -8.5(13) 1_565 . . . ?
Cs1 N2 C16 Cs2 -168.3(3) 1_565 . . 1_545 ?
Cs1 N2 C16 O2 -103.1(15) 1_565 . . . ?
Cs1 N2 C16 C25 79.1(9) 1_565 . . . ?
Cs1 N2 C18 C19 -100.4(10) 1_565 . . . ?
Cs1 C1 C10 C11 -27.6(12) . . . . ?
Cs1 C1 C10 C15 153.9(10) . . . . ?
Cs1 C4 C5 C6 -81.4(15) 1_565 . . . ?
Cs1 C4 C9 Cs2 -72.8(4) 1_565 . . 3_575 ?
Cs1 C4 C9 C8 72.0(16) 1_565 . . . ?
Cs1 C5 C6 C7 -77.8(17) 1_565 . . . ?
Cs1 C6 C7 C8 -69.3(16) 1_565 . . . ?
Cs1 C7 C8 C9 -59.6(16) 1_565 . . . ?
Cs1 C16 C25 C26 55.2(11) 1_565 . . . ?
Cs1 C16 C25 C30 -125.7(11) 1_565 . . . ?
Cs1 C18 C19 Cs2 -60.2(6) 1_565 . . . ?
Cs1 C18 C19 C20 29.8(14) 1_565 . . . ?
Cs1 C18 C19 C24 -147.6(10) 1_565 . . . ?
Cs1 C25 C26 Cs2 75.3(5) 1_565 . . . ?
Cs1 C25 C26 C27 -130.8(13) 1_565 . . . ?
Cs1 C25 C30 C29 99.0(18) 1_565 . . . ?
Cs1 C26 C27 C28 -107.1(15) 1_565 . . . ?
Cs2 O1 C1 Cs1 -164.6(15) 3_565 . . . ?
Cs2 O1 C1 N1 -73.4(17) 3_565 . . . ?
Cs2 O1 C1 C10 107.5(11) 3_565 . . . ?
Cs2 O2 C16 Cs1 -161.0(5) 1_545 . . 1_565 ?
Cs2 O2 C16 N2 -81.4(14) 1_545 . . . ?
Cs2 O2 C16 C25 96.4(10) 1_545 . . . ?
Cs2 N1 C1 Cs1 165.6(4) 3_575 . . . ?
Cs2 N1 C1 Cs2 79.9(9) 3_575 . . 3_565 ?
Cs2 N1 C1 O1 117.7(12) 3_575 . . . ?
Cs2 N1 C1 C10 -63.2(13) 3_575 . . . ?
Cs2 N1 C3 C4 87.1(11) 3_575 . . . ?
Cs2 N2 C16 Cs1 -99.2(11) . . . 1_565 ?
Cs2 N2 C16 Cs2 92.5(11) . . . 1_545 ?
Cs2 N2 C16 O2 157.7(11) . . . . ?
Cs2 N2 C16 C25 -20.1(18) . . . . ?
Cs2 N2 C18 Cs1 98.7(5) . . . 1_565 ?
Cs2 N2 C18 C19 -1.8(12) . . . . ?
Cs2 C1 C10 C11 56.2(13) 3_565 . . . ?
Cs2 C1 C10 C15 -122.2(11) 3_565 . . . ?
Cs2 C3 C4 Cs1 68.2(5) 3_575 . . 1_565 ?
Cs2 C3 C4 C5 146.8(12) 3_575 . . . ?
Cs2 C3 C4 C9 -28.6(15) 3_575 . . . ?
Cs2 C16 C25 Cs1 -173.9(5) 1_545 . . 1_565 ?
Cs2 C16 C25 C26 -118.7(11) 1_545 . . . ?
Cs2 C16 C25 C30 60.4(12) 1_545 . . . ?
Cs2 C19 C20 C21 -75.2(13) . . . . ?
Cs2 C19 C24 C23 76.1(14) . . . . ?
Cs2 C20 C21 C22 -67.8(14) . . . . ?
Cs2 C21 C22 C23 -65.7(14) . . . . ?
Cs2 C22 C23 C24 -64.7(14) . . . . ?
Cs2 C23 C24 C19 -70.3(13) . . . . ?
Cs2 C26 C27 C28 151.4(11) . . . . ?
O1 C1 C10 C11 15.2(16) . . . . ?
O1 C1 C10 C15 -163.2(12) . . . . ?
O2 C16 C25 Cs1 116.8(12) . . . 1_565 ?
O2 C16 C25 C26 172.0(12) . . . . ?
O2 C16 C25 C30 -8.9(18) . . . . ?
N1 C1 C10 C11 -164.0(12) . . . . ?
N1 C1 C10 C15 17.6(17) . . . . ?
N1 C3 C4 Cs1 7.5(12) . . . 1_565 ?
N1 C3 C4 C5 86.1(17) . . . . ?
N1 C3 C4 C9 -89.3(17) . . . . ?
N2 C16 C25 Cs1 -65.1(9) . . . 1_565 ?
N2 C16 C25 C26 -9.8(17) . . . . ?
N2 C16 C25 C30 169.2(12) . . . . ?
N2 C18 C19 Cs2 1.7(11) . . . . ?
N2 C18 C19 C20 91.6(14) . . . . ?
N2 C18 C19 C24 -85.8(15) . . . . ?
C1 N1 C3 Cs2 132.8(13) . . . 3_575 ?
C1 N1 C3 C4 -140.1(12) . . . . ?
C1 C10 C11 C12 -178.0(12) . . . . ?
C1 C10 C15 Cs1 -55.0(11) . . . 1_565 ?
C1 C10 C15 C14 177.2(12) . . . . ?
C3 N1 C1 Cs1 47.2(14) . . . . ?
C3 N1 C1 Cs2 -38.5(14) . . . 3_565 ?
C3 N1 C1 O1 -1(2) . . . . ?
C3 N1 C1 C10 178.4(11) . . . . ?
C3 C4 C5 Cs1 -91.2(12) . . . 1_565 ?
C3 C4 C5 C6 -172.6(15) . . . . ?
C3 C4 C9 Cs1 100.2(13) . . . 1_565 ?
C3 C4 C9 Cs2 27.5(14) . . . 3_575 ?
C3 C4 C9 C8 172.2(15) . . . . ?
C4 C5 C6 Cs1 77.8(14) . . . 1_565 ?
C4 C5 C6 C7 0(3) . . . . ?
C5 C4 C9 Cs1 -75.2(13) . . . 1_565 ?
C5 C4 C9 Cs2 -148.0(12) . . . 3_575 ?
C5 C4 C9 C8 -3(2) . . . . ?
C5 C6 C7 Cs1 66.9(15) . . . 1_565 ?
C5 C6 C7 C8 -2(3) . . . . ?
C6 C7 C8 C9 2(3) . . . . ?
C7 C8 C9 Cs1 61.9(16) . . . 1_565 ?
C7 C8 C9 Cs2 131.8(15) . . . 3_575 ?
C7 C8 C9 C4 1(3) . . . . ?
C9 C4 C5 Cs1 84.3(13) . . . 1_565 ?
C9 C4 C5 C6 3(2) . . . . ?
C10 C11 C12 C13 0(2) . . . . ?
C11 C10 C15 Cs1 126.5(10) . . . 1_565 ?
C11 C10 C15 C14 -1.3(18) . . . . ?
C11 C12 C13 C14 0(2) . . . . ?
C12 C13 C14 C15 -1(2) . . . . ?
C13 C14 C15 Cs1 -111.1(13) . . . 1_565 ?
C13 C14 C15 C10 2(2) . . . . ?
C15 C10 C11 C12 0.5(19) . . . . ?
C16 N2 C18 Cs1 -95.2(10) . . . 1_565 ?
C16 N2 C18 C19 164.4(11) . . . . ?
C16 C25 C26 Cs1 -50.5(10) . . . 1_565 ?
C16 C25 C26 Cs2 24.8(14) . . . . ?
C16 C25 C26 C27 178.7(12) . . . . ?
C16 C25 C30 C29 -177.2(15) . . . . ?
C18 N2 C16 Cs1 100.7(10) . . . 1_565 ?
C18 N2 C16 Cs2 -67.6(10) . . . 1_545 ?
C18 N2 C16 O2 -2(2) . . . . ?
C18 N2 C16 C25 179.8(11) . . . . ?
C18 C19 C20 Cs2 -100.4(11) . . . . ?
C18 C19 C20 C21 -175.5(12) . . . . ?
C18 C19 C24 Cs2 99.1(11) . . . . ?
C18 C19 C24 C23 175.2(13) . . . . ?
C19 C20 C21 Cs2 68.1(11) . . . . ?
C19 C20 C21 C22 0(2) . . . . ?
C20 C19 C24 Cs2 -78.4(11) . . . . ?
C20 C19 C24 C23 -2(2) . . . . ?
C20 C21 C22 Cs2 63.3(13) . . . . ?
C20 C21 C22 C23 -2(2) . . . . ?
C21 C22 C23 Cs2 66.8(14) . . . . ?
C21 C22 C23 C24 2(2) . . . . ?
C22 C23 C24 Cs2 70.7(14) . . . . ?
C22 C23 C24 C19 0(2) . . . . ?
C24 C19 C20 Cs2 77.1(11) . . . . ?
C24 C19 C20 C21 2.0(19) . . . . ?
C25 C26 C27 C28 0(2) . . . . ?
C26 C25 C30 C29 2(2) . . . . ?
C26 C27 C28 C29 -1(2) . . . . ?
C27 C28 C29 C30 2(3) . . . . ?
C28 C29 C30 C25 -3(3) . . . . ?
C30 C25 C26 Cs1 130.4(11) . . . 1_565 ?
C30 C25 C26 Cs2 -154.3(10) . . . . ?
C30 C25 C26 C27 -0.4(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.522(15)
2 0.478(15)
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive





#===END





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

data_wit_exp_820_auto
_database_code_depnum_ccdc_archive 'CCDC 2293057'
loop_
_audit_author_name
_audit_author_address
'Alan Kennedy'
;University of Strathclyde
United Kingdom
;
_audit_update_record             
;
2023-09-05 deposited with the CCDC.	2023-11-22 downloaded from the CCDC.
;
_audit_creation_date             2023-08-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H57 O5.25 Rb3'
_chemical_formula_sum            'C57 H57 O5.25 Rb3'
_chemical_formula_weight         1082.43
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Rb Rb -0.4688 1.6079 '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'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        C12/c1
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.4358(3)
_cell_length_b                   15.8158(2)
_cell_length_c                   26.6220(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.424(1)
_cell_angle_gamma                90
_cell_volume                     10700.1(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12488
_cell_measurement_theta_min      3.2780
_cell_measurement_theta_max      72.6710
_cell_measurement_temperature    200(2)
_shelx_estimated_absorpt_T_max   0.797
_shelx_estimated_absorpt_T_min   0.651
_exptl_absorpt_coefficient_mu    3.825

_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             4416
_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.062
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            35064
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         73.205
_diffrn_reflns_theta_min         3.291
_diffrn_ambient_temperature      200.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Rigaku Synergy-i'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microsource tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6670
_reflns_number_total             10480
_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
_computing_data_collection       CrysalisPro

_computing_data_reduction        CrysalisPro

_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         10480
_refine_ls_number_restraints     112
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.076
_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)+(0.0948P)²+11.1797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1802
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{O6, C59}
{O7, C61}
3. Restrained distances
 O4-C52 = O4-C49
 1.43 with sigma of 0.01
 C49-C50 = C50-C51 = C51-C52
 1.53 with sigma of 0.01
 O4-C52A = O4-C49A
 1.43 with sigma of 0.01
 C49A-C50A = C50A-C51A = C51A-C52A
 1.53 with sigma of 0.01
 O6-C60 = O6-C57 = O7-C60 = O7-C58
 1.47 with sigma of 0.01
 C58-C57
 1.53 with sigma of 0.01
 C49A-C51A = C49A-C52A = C49-C52 = C50-C52
 2.4 with sigma of 0.02
 C57-C60 = C58-O6 = C57-O7
 2.4 with sigma of 0.02
 C36-H36A = C36-H36B = C20-H20A = C20-H20B = C4-H4A = C4-H4B
 0.95 with sigma of 0.01
4. Rigid bond restraints
 O4, C49, C50, C51, C52
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O6, C59, C57, C58, C60
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
O4 \\sim C49 \\sim C50 \\sim C51 \\sim C52: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.02
O6 \\sim C59 \\sim C57 \\sim C58 \\sim C60: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.02
Uanis(C49) = Uanis(C49A)
Uanis(C50) = Uanis(C50A)
Uanis(C51) = Uanis(C51A)
Uanis(C52) = Uanis(C52A)
Uanis(O6) = Uanis(C59)
Uanis(O7) = Uanis(C61)
6. Others
 Sof(C51A)=Sof(H51C)=Sof(H51D)=Sof(C50A)=Sof(H50C)=Sof(H50D)=Sof(C49A)=
 Sof(H49C)=Sof(H49D)=Sof(C52A)=Sof(H52C)=Sof(H52D)=1-FVAR(1)
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(C51)=Sof(H51A)=
 Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=FVAR(1)
 Fixed Sof: O6(0.125) O7(0.125) C59(0.125) H6A(0.125) H6B(0.125) C57(0.25)
 H57A(0.25) H57B(0.25) C58(0.25) H58A(0.25) H58B(0.25) C60(0.25) H60A(0.25)
 H60B(0.25) C61(0.125) H7A(0.125) H7B(0.125)
7.a Fixed occupancy and ADP/Uiso:
 H4A, H4B, H20A, H20B, H36A, H36B
7.b Riding coordinates:
 C59(H6A,H6B), C57(H57A,H57B), C58(H58A,H58B), C60(H60A,H60B), C61(H7A,H7B)
7.c Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,
 H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C51A(H51C,H51D),
 C50A(H50C,H50D), C49A(H49C,H49D), C52A(H52C,H52D)
7.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C18(H18), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34),
 C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46),
  C47(H47), C48(H48)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb1 Rb 0.66608(2) 0.77441(3) 0.71977(2) 0.05394(16) Uani 1 1 d . . . . .
Rb2 Rb 0.75839(2) 0.59477(4) 0.79431(2) 0.05695(17) Uani 1 1 d . . . . .
Rb3 Rb 0.73635(2) 0.45074(4) 0.66534(2) 0.06172(18) Uani 1 1 d . . . . .
O1 O 0.73271(16) 0.6298(3) 0.69433(13) 0.0616(10) Uani 1 1 d . . . . .
O2 O 0.80210(14) 0.4450(2) 0.75220(13) 0.0505(8) Uani 1 1 d . . . . .
O3 O 0.71327(14) 0.7600(3) 0.81152(12) 0.0538(9) Uani 1 1 d . . . . .
O4 O 0.6580(3) 0.5066(4) 0.8153(3) 0.123(2) Uani 1 1 d D U . . .
O5 O 0.70778(18) 0.4503(3) 0.55911(16) 0.0729(12) Uani 1 1 d . . . . .
C1 C 0.7250(2) 0.6522(4) 0.64793(19) 0.0530(13) Uani 1 1 d . . . . .
C2 C 0.6774(2) 0.6437(4) 0.62125(19) 0.0557(13) Uani 1 1 d . . . . .
H2 H 0.6767 0.6618 0.5872 0.067 Uiso 1 1 calc R . . . .
C3 C 0.6289(2) 0.6108(4) 0.6388(2) 0.0579(14) Uani 1 1 d . . . . .
C4 C 0.6208(3) 0.5779(5) 0.6847(2) 0.0681(16) Uani 1 1 d D . . . .
H4A H 0.6472(19) 0.569(4) 0.7105(18) 0.082 Uiso 1 1 d D . . . .
H4B H 0.5880(13) 0.552(4) 0.691(3) 0.082 Uiso 1 1 d D . . . .
C5 C 0.7711(2) 0.6874(4) 0.6219(2) 0.0576(14) Uani 1 1 d . . . . .
C6 C 0.7661(3) 0.7354(4) 0.5775(2) 0.0662(16) Uani 1 1 d . . . . .
H6 H 0.7321 0.7472 0.5631 0.079 Uiso 1 1 calc R . . . .
C7 C 0.8096(3) 0.7653(5) 0.5546(3) 0.081(2) Uani 1 1 d . . . . .
H7 H 0.8054 0.7964 0.5242 0.097 Uiso 1 1 calc R . . . .
C8 C 0.8603(3) 0.7505(6) 0.5757(3) 0.094(2) Uani 1 1 d . . . . .
H8 H 0.8905 0.7713 0.5598 0.113 Uiso 1 1 calc R . . . .
C9 C 0.8651(3) 0.7057(6) 0.6193(3) 0.098(3) Uani 1 1 d . . . . .
H9 H 0.8991 0.6958 0.6344 0.118 Uiso 1 1 calc R . . . .
C10 C 0.8215(3) 0.6745(5) 0.6418(3) 0.0781(19) Uani 1 1 d . . . . .
H10 H 0.8262 0.6430 0.6721 0.094 Uiso 1 1 calc R . . . .
C11 C 0.5828(2) 0.6128(4) 0.6011(2) 0.0576(14) Uani 1 1 d . . . . .
C12 C 0.5753(2) 0.6819(5) 0.5689(2) 0.0671(16) Uani 1 1 d . . . . .
H12 H 0.5990 0.7282 0.5714 0.081 Uiso 1 1 calc R . . . .
C13 C 0.5336(3) 0.6843(5) 0.5331(3) 0.0743(18) Uani 1 1 d . . . . .
H13 H 0.5293 0.7320 0.5116 0.089 Uiso 1 1 calc R . . . .
C14 C 0.4990(3) 0.6180(5) 0.5287(3) 0.081(2) Uani 1 1 d . . . . .
H14 H 0.4710 0.6193 0.5039 0.098 Uiso 1 1 calc R . . . .
C15 C 0.5050(3) 0.5495(5) 0.5605(3) 0.082(2) Uani 1 1 d . . . . .
H15 H 0.4809 0.5037 0.5578 0.099 Uiso 1 1 calc R . . . .
C16 C 0.5463(3) 0.5472(4) 0.5966(2) 0.0691(16) Uani 1 1 d . . . . .
H16 H 0.5496 0.5000 0.6185 0.083 Uiso 1 1 calc R . . . .
C17 C 0.8494(2) 0.4691(3) 0.76554(18) 0.0452(11) Uani 1 1 d . . . . .
C18 C 0.8695(2) 0.4714(4) 0.81416(18) 0.0492(12) Uani 1 1 d . . . . .
H18 H 0.9040 0.4939 0.8191 0.059 Uiso 1 1 calc R . . . .
C19 C 0.8437(2) 0.4432(3) 0.85902(18) 0.0493(12) Uani 1 1 d . . . . .
C20 C 0.7939(2) 0.4191(4) 0.8615(2) 0.0563(13) Uani 1 1 d D . . . .
H20A H 0.782(2) 0.392(3) 0.8909(14) 0.068 Uiso 1 1 d D . . . .
H20B H 0.7687(17) 0.418(4) 0.8344(15) 0.068 Uiso 1 1 d D . . . .
C21 C 0.88518(19) 0.4917(4) 0.72393(17) 0.0483(12) Uani 1 1 d . . . . .
C22 C 0.8806(2) 0.4455(4) 0.6794(2) 0.0611(15) Uani 1 1 d . . . . .
H22 H 0.8545 0.4028 0.6755 0.073 Uiso 1 1 calc R . . . .
C23 C 0.9144(3) 0.4618(5) 0.6404(2) 0.081(2) Uani 1 1 d . . . . .
H23 H 0.9114 0.4302 0.6101 0.097 Uiso 1 1 calc R . . . .
C24 C 0.9525(3) 0.5250(5) 0.6465(3) 0.084(2) Uani 1 1 d . . . . .
H24 H 0.9758 0.5365 0.6204 0.101 Uiso 1 1 calc R . . . .
C25 C 0.9562(3) 0.5698(5) 0.6899(3) 0.080(2) Uani 1 1 d . . . . .
H25 H 0.9824 0.6124 0.6939 0.096 Uiso 1 1 calc R . . . .
C26 C 0.9227(2) 0.5549(4) 0.7285(2) 0.0653(16) Uani 1 1 d . . . . .
H26 H 0.9254 0.5881 0.7582 0.078 Uiso 1 1 calc R . . . .
C27 C 0.8774(2) 0.4412(3) 0.90671(18) 0.0499(12) Uani 1 1 d . . . . .
C28 C 0.9298(2) 0.4159(4) 0.9067(2) 0.0571(13) Uani 1 1 d . . . . .
H28 H 0.9448 0.4008 0.8759 0.069 Uiso 1 1 calc R . . . .
C29 C 0.9607(3) 0.4122(4) 0.9513(2) 0.0722(18) Uani 1 1 d . . . . .
H29 H 0.9963 0.3946 0.9506 0.087 Uiso 1 1 calc R . . . .
C30 C 0.9397(3) 0.4339(5) 0.9958(2) 0.079(2) Uani 1 1 d . . . . .
H30 H 0.9607 0.4312 1.0261 0.095 Uiso 1 1 calc R . . . .
C31 C 0.8887(3) 0.4595(6) 0.9965(2) 0.087(2) Uani 1 1 d . . . . .
H31 H 0.8742 0.4750 1.0275 0.105 Uiso 1 1 calc R . . . .
C32 C 0.8573(3) 0.4632(5) 0.9519(2) 0.0702(17) Uani 1 1 d . . . . .
H32 H 0.8218 0.4811 0.9531 0.084 Uiso 1 1 calc R . . . .
C33 C 0.7311(2) 0.7575(3) 0.85724(17) 0.0436(11) Uani 1 1 d . . . . .
C34 C 0.7837(2) 0.7534(3) 0.87124(17) 0.0458(11) Uani 1 1 d . . . . .
H34 H 0.7922 0.7467 0.9061 0.055 Uiso 1 1 calc R . . . .
C35 C 0.8277(2) 0.7582(3) 0.83828(19) 0.0500(12) Uani 1 1 d . . . . .
C36 C 0.8252(2) 0.7733(5) 0.7884(2) 0.0638(16) Uani 1 1 d D . . . .
H36A H 0.7923(13) 0.779(4) 0.771(2) 0.077 Uiso 1 1 d D . . . .
H36B H 0.8568(14) 0.770(4) 0.771(2) 0.077 Uiso 1 1 d D . . . .
C37 C 0.6911(2) 0.7617(3) 0.89660(18) 0.0482(12) Uani 1 1 d . . . . .
C38 C 0.6393(2) 0.7407(4) 0.8834(2) 0.0643(16) Uani 1 1 d . . . . .
H38 H 0.6306 0.7221 0.8502 0.077 Uiso 1 1 calc R . . . .
C39 C 0.5999(3) 0.7464(5) 0.9179(2) 0.077(2) Uani 1 1 d . . . . .
H39 H 0.5649 0.7309 0.9081 0.093 Uiso 1 1 calc R . . . .
C40 C 0.6113(3) 0.7743(5) 0.9662(2) 0.0715(18) Uani 1 1 d . . . . .
H40 H 0.5844 0.7777 0.9898 0.086 Uiso 1 1 calc R . . . .
C41 C 0.6621(3) 0.7970(4) 0.9798(2) 0.0661(16) Uani 1 1 d . . . . .
H41 H 0.6702 0.8169 1.0129 0.079 Uiso 1 1 calc R . . . .
C42 C 0.7017(2) 0.7912(4) 0.94579(19) 0.0568(14) Uani 1 1 d . . . . .
H42 H 0.7366 0.8074 0.9559 0.068 Uiso 1 1 calc R . . . .
C43 C 0.8807(2) 0.7433(4) 0.8627(2) 0.0551(13) Uani 1 1 d . . . . .
C44 C 0.9217(3) 0.8013(5) 0.8558(3) 0.0780(19) Uani 1 1 d . . . . .
H44 H 0.9160 0.8500 0.8354 0.094 Uiso 1 1 calc R . . . .
C45 C 0.9715(3) 0.7862(5) 0.8799(3) 0.087(2) Uani 1 1 d . . . . .
H45 H 0.9989 0.8264 0.8765 0.104 Uiso 1 1 calc R . . . .
C46 C 0.9811(3) 0.7138(5) 0.9082(3) 0.0749(19) Uani 1 1 d . . . . .
H46 H 1.0149 0.7035 0.9235 0.090 Uiso 1 1 calc R . . . .
C47 C 0.9409(2) 0.6578(4) 0.9137(2) 0.0649(16) Uani 1 1 d . . . . .
H47 H 0.9471 0.6078 0.9327 0.078 Uiso 1 1 calc R . . . .
C48 C 0.8913(2) 0.6724(4) 0.8919(2) 0.0553(13) Uani 1 1 d . . . . .
H48 H 0.8639 0.6329 0.8972 0.066 Uiso 1 1 calc R . . . .
C49 C 0.6493(9) 0.4276(14) 0.7905(12) 0.111(4) Uani 0.354(12) 1 d D U P A 1
H49A H 0.6645 0.3801 0.8105 0.133 Uiso 0.354(12) 1 calc R . P A 1
H49B H 0.6642 0.4274 0.7567 0.133 Uiso 0.354(12) 1 calc R . P A 1
C50 C 0.5893(10) 0.423(2) 0.7871(10) 0.135(5) Uani 0.354(12) 1 d D U P A 1
H50A H 0.5754 0.3674 0.7766 0.162 Uiso 0.354(12) 1 calc R . P A 1
H50B H 0.5728 0.4690 0.7664 0.162 Uiso 0.354(12) 1 calc R . P A 1
C51 C 0.5879(13) 0.4394(18) 0.8438(10) 0.130(5) Uani 0.354(12) 1 d D U P A 1
H51A H 0.5513 0.4439 0.8548 0.157 Uiso 0.354(12) 1 calc R . P A 1
H51B H 0.6064 0.3941 0.8632 0.157 Uiso 0.354(12) 1 calc R . P A 1
C52 C 0.6168(10) 0.5234(19) 0.8495(12) 0.141(5) Uani 0.354(12) 1 d D U P A 1
H52A H 0.5945 0.5718 0.8384 0.169 Uiso 0.354(12) 1 calc R . P A 1
H52B H 0.6307 0.5329 0.8843 0.169 Uiso 0.354(12) 1 calc R . P A 1
C53 C 0.6567(3) 0.4296(5) 0.5409(3) 0.081(2) Uani 1 1 d . . . . .
H53A H 0.6303 0.4512 0.5641 0.097 Uiso 1 1 calc R . . . .
H53B H 0.6527 0.3675 0.5382 0.097 Uiso 1 1 calc R . . . .
C54 C 0.6487(3) 0.4698(7) 0.4901(3) 0.108(3) Uani 1 1 d . . . . .
H54A H 0.6273 0.4333 0.4670 0.130 Uiso 1 1 calc R . . . .
H54B H 0.6316 0.5257 0.4925 0.130 Uiso 1 1 calc R . . . .
C55 C 0.7038(4) 0.4781(7) 0.4733(3) 0.107(3) Uani 1 1 d . . . . .
H55A H 0.7157 0.4254 0.4572 0.129 Uiso 1 1 calc R . . . .
H55B H 0.7071 0.5257 0.4495 0.129 Uiso 1 1 calc R . . . .
C56 C 0.7343(3) 0.4947(5) 0.5215(3) 0.085(2) Uani 1 1 d . . . . .
H56A H 0.7709 0.4740 0.5195 0.101 Uiso 1 1 calc R . . . .
H56B H 0.7352 0.5560 0.5289 0.101 Uiso 1 1 calc R . . . .
C51A C 0.5656(5) 0.4774(9) 0.8132(8) 0.130(5) Uani 0.646(12) 1 d D . P A 2
H51C H 0.5441 0.4868 0.7818 0.157 Uiso 0.646(12) 1 calc R . P A 2
H51D H 0.5421 0.4765 0.8419 0.157 Uiso 0.646(12) 1 calc R . P A 2
C50A C 0.5964(5) 0.3949(9) 0.8104(9) 0.135(5) Uani 0.646(12) 1 d D . P A 2
H50C H 0.5834 0.3533 0.8347 0.162 Uiso 0.646(12) 1 calc R . P A 2
H50D H 0.5928 0.3705 0.7762 0.162 Uiso 0.646(12) 1 calc R . P A 2
C49A C 0.6531(5) 0.4174(6) 0.8231(8) 0.111(4) Uani 0.646(12) 1 d D . P A 2
H49C H 0.6624 0.4029 0.8586 0.133 Uiso 0.646(12) 1 calc R . P A 2
H49D H 0.6767 0.3860 0.8012 0.133 Uiso 0.646(12) 1 calc R . P A 2
C52A C 0.6069(5) 0.5451(9) 0.8202(9) 0.141(5) Uani 0.646(12) 1 d D . P A 2
H52C H 0.6013 0.5897 0.7944 0.169 Uiso 0.646(12) 1 calc R . P A 2
H52D H 0.6047 0.5712 0.8538 0.169 Uiso 0.646(12) 1 calc R . P A 2
O6 O 0.5419(7) 0.7429(15) 0.7667(8) 0.071(4) Uani 0.125 1 d D U P B -1
O7 O 0.4488(6) 0.7614(16) 0.7599(9) 0.066(7) Uani 0.125 1 d D . P B -1
C59 C 0.5419(7) 0.7429(15) 0.7667(8) 0.071(4) Uani 0.125 1 d . U P B -1
H6A H 0.5779 0.7610 0.7760 0.085 Uiso 0.125 1 d R . P B -1
H6B H 0.5544 0.6792 0.7463 0.085 Uiso 0.125 1 d R . P B -1
C57 C 0.5300(6) 0.7927(18) 0.7214(8) 0.066(5) Uani 0.25 1 d D U P B -1
H57A H 0.5469 0.7658 0.6926 0.079 Uiso 0.25 1 d R . P B -1
H57B H 0.5428 0.8516 0.7250 0.079 Uiso 0.25 1 d R . P B -1
C58 C 0.4708(6) 0.787(2) 0.7127(7) 0.071(6) Uani 0.25 1 d D U P B -1
H58A H 0.4575 0.8445 0.7038 0.085 Uiso 0.25 1 d R . P B -1
H58B H 0.4607 0.7486 0.6848 0.085 Uiso 0.25 1 d R . P B -1
C60 C 0.4931(10) 0.747(2) 0.7952(6) 0.081(6) Uani 0.25 1 d D U P B -1
H60A H 0.4866 0.6937 0.8137 0.097 Uiso 0.25 1 d R . P B -1
H60B H 0.4942 0.7938 0.8198 0.097 Uiso 0.25 1 d R . P B -1
C61 C 0.4488(6) 0.7614(16) 0.7599(9) 0.066(7) Uani 0.125 1 d . . P B -1
H7A H 0.4300 0.7084 0.7527 0.079 Uiso 0.125 1 d R . P B -1
H7B H 0.4255 0.8048 0.7711 0.079 Uiso 0.125 1 d R . 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
Rb1 O1 2.943(4) . ?
Rb1 O2 2.906(4) 4_656 ?
Rb1 O3 2.685(3) . ?
Rb1 C1 3.143(5) . ?
Rb1 C2 3.362(5) . ?
Rb1 C3 3.473(6) . ?
Rb1 C4 3.431(7) . ?
Rb1 C17 3.131(5) 4_656 ?
Rb1 C18 3.358(6) 4_656 ?
Rb1 C19 3.398(5) 4_656 ?
Rb1 C20 3.338(6) 4_656 ?
Rb1 C57 3.476(16) . ?
Rb2 O1 2.770(4) . ?
Rb2 O2 2.865(4) . ?
Rb2 O3 2.899(4) . ?
Rb2 O4 2.982(6) . ?
Rb2 C17 3.170(5) . ?
Rb2 C18 3.456(5) . ?
Rb2 C19 3.621(5) . ?
Rb2 C20 3.405(6) . ?
Rb2 C33 3.164(5) . ?
Rb2 C34 3.285(5) . ?
Rb2 C35 3.313(5) . ?
Rb2 C36 3.302(7) . ?
Rb3 O1 2.938(4) . ?
Rb3 O2 2.797(3) . ?
Rb3 O3 3.324(4) 4_646 ?
Rb3 O5 2.890(4) . ?
Rb3 C1 3.231(6) . ?
Rb3 C2 3.576(6) . ?
Rb3 C4 3.616(7) . ?
Rb3 C22 3.673(6) . ?
Rb3 C33 3.230(5) 4_646 ?
Rb3 C34 3.303(5) 4_646 ?
Rb3 C35 3.453(6) 4_646 ?
Rb3 C36 3.465(7) 4_646 ?
O1 C1 1.292(6) . ?
O2 Rb1 2.905(4) 4_646 ?
O2 C17 1.298(6) . ?
O3 Rb3 3.324(4) 4_656 ?
O3 C33 1.281(6) . ?
O4 C49 1.426(9) . ?
O4 C52 1.442(10) . ?
O4 C49A 1.433(8) . ?
O4 C52A 1.445(9) . ?
O5 C53 1.406(8) . ?
O5 C56 1.418(8) . ?
C1 C2 1.384(7) . ?
C1 C5 1.495(8) . ?
C2 C3 1.435(8) . ?
C3 C4 1.351(8) . ?
C3 C11 1.511(8) . ?
C5 C6 1.407(8) . ?
C5 C10 1.383(8) . ?
C6 C7 1.368(9) . ?
C7 C8 1.403(11) . ?
C8 C9 1.363(11) . ?
C9 C10 1.373(10) . ?
C11 C12 1.398(9) . ?
C11 C16 1.395(9) . ?
C12 C13 1.396(9) . ?
C13 C14 1.371(10) . ?
C14 C15 1.380(11) . ?
C15 C16 1.394(9) . ?
C17 Rb1 3.131(5) 4_646 ?
C17 C18 1.372(6) . ?
C17 C21 1.506(7) . ?
C18 Rb1 3.358(6) 4_646 ?
C18 C19 1.456(7) . ?
C19 Rb1 3.398(5) 4_646 ?
C19 C20 1.329(8) . ?
C19 C27 1.501(7) . ?
C20 Rb1 3.338(6) 4_646 ?
C21 C22 1.393(8) . ?
C21 C26 1.384(8) . ?
C22 C23 1.400(8) . ?
C23 C24 1.398(11) . ?
C24 C25 1.354(11) . ?
C25 C26 1.383(9) . ?
C27 C28 1.393(8) . ?
C27 C32 1.372(8) . ?
C28 C29 1.396(8) . ?
C29 C30 1.363(10) . ?
C30 C31 1.361(10) . ?
C31 C32 1.403(8) . ?
C33 Rb3 3.229(5) 4_656 ?
C33 C34 1.376(7) . ?
C33 C37 1.491(7) . ?
C34 Rb3 3.303(5) 4_656 ?
C34 C35 1.452(7) . ?
C35 Rb3 3.453(6) 4_656 ?
C35 C36 1.347(7) . ?
C35 C43 1.490(8) . ?
C36 Rb3 3.465(7) 4_656 ?
C37 C38 1.390(8) . ?
C37 C42 1.405(7) . ?
C38 C39 1.389(8) . ?
C39 C40 1.379(9) . ?
C40 C41 1.375(9) . ?
C41 C42 1.385(8) . ?
C43 C44 1.407(9) . ?
C43 C48 1.385(8) . ?
C44 C45 1.416(10) . ?
C45 C46 1.387(10) . ?
C46 C47 1.364(9) . ?
C47 C48 1.386(8) . ?
C49 C50 1.526(10) . ?
C50 C51 1.534(10) . ?
C51 C52 1.521(10) . ?
C53 C54 1.501(10) . ?
C54 C55 1.495(11) . ?
C55 C56 1.494(10) . ?
C51A C50A 1.525(9) . ?
C51A C52A 1.506(9) . ?
C50A C49A 1.509(9) . ?
O6 C57 1.462(10) . ?
O6 C60 1.483(10) . ?
O7 C58 1.456(9) . ?
O7 C60 1.455(10) . ?
C57 C58 1.515(9) . ?

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 Rb1 C1 24.23(12) . . ?
O1 Rb1 C2 43.39(12) . . ?
O1 Rb1 C3 54.72(12) . . ?
O1 Rb1 C4 54.78(15) . . ?
O1 Rb1 C17 150.45(13) . 4_656 ?
O1 Rb1 C18 144.15(12) . 4_656 ?
O1 Rb1 C19 119.78(12) . 4_656 ?
O1 Rb1 C20 100.90(13) . 4_656 ?
O1 Rb1 C57 130.6(5) . . ?
O2 Rb1 O1 128.61(11) 4_656 . ?
O2 Rb1 C1 126.34(13) 4_656 . ?
O2 Rb1 C2 137.69(12) 4_656 . ?
O2 Rb1 C3 156.48(12) 4_656 . ?
O2 Rb1 C4 176.40(14) 4_656 . ?
O2 Rb1 C17 24.46(11) 4_656 4_656 ?
O2 Rb1 C18 43.63(11) 4_656 4_656 ?
O2 Rb1 C19 56.03(11) 4_656 4_656 ?
O2 Rb1 C20 55.96(12) 4_656 4_656 ?
O2 Rb1 C57 100.7(5) 4_656 . ?
O3 Rb1 O1 84.48(11) . . ?
O3 Rb1 O2 74.70(11) . 4_656 ?
O3 Rb1 C1 107.17(12) . . ?
O3 Rb1 C2 127.44(13) . . ?
O3 Rb1 C3 126.93(13) . . ?
O3 Rb1 C4 107.63(14) . . ?
O3 Rb1 C17 91.35(12) . 4_656 ?
O3 Rb1 C18 115.36(12) . 4_656 ?
O3 Rb1 C19 130.27(12) . 4_656 ?
O3 Rb1 C20 120.70(13) . 4_656 ?
O3 Rb1 C57 113.8(3) . . ?
C1 Rb1 C2 24.26(13) . . ?
C1 Rb1 C3 44.65(14) . . ?
C1 Rb1 C4 55.97(16) . . ?
C1 Rb1 C18 122.47(13) . 4_656 ?
C1 Rb1 C19 97.59(13) . 4_656 ?
C1 Rb1 C20 82.00(15) . 4_656 ?
C1 Rb1 C57 124.0(5) . . ?
C2 Rb1 C3 24.17(14) . . ?
C2 Rb1 C4 43.04(15) . . ?
C2 Rb1 C19 90.47(13) . 4_656 ?
C2 Rb1 C57 100.3(5) . . ?
C3 Rb1 C57 79.9(5) . . ?
C4 Rb1 C3 22.56(14) . . ?
C4 Rb1 C57 75.9(5) . . ?
C17 Rb1 C1 138.29(14) 4_656 . ?
C17 Rb1 C2 135.87(13) 4_656 . ?
C17 Rb1 C3 141.06(13) 4_656 . ?
C17 Rb1 C4 151.93(15) 4_656 . ?
C17 Rb1 C18 24.08(12) 4_656 4_656 ?
C17 Rb1 C19 45.41(12) 4_656 4_656 ?
C17 Rb1 C20 56.64(14) 4_656 4_656 ?
C17 Rb1 C57 77.6(5) 4_656 . ?
C18 Rb1 C2 113.07(13) 4_656 . ?
C18 Rb1 C3 117.47(13) 4_656 . ?
C18 Rb1 C4 133.15(15) 4_656 . ?
C18 Rb1 C19 24.88(12) 4_656 4_656 ?
C18 Rb1 C57 70.7(4) 4_656 . ?
C19 Rb1 C3 101.04(13) 4_656 . ?
C19 Rb1 C4 121.92(14) 4_656 . ?
C19 Rb1 C57 84.0(3) 4_656 . ?
C20 Rb1 C2 82.97(15) 4_656 . ?
C20 Rb1 C3 101.04(14) 4_656 . ?
C20 Rb1 C4 123.57(15) 4_656 . ?
C20 Rb1 C18 43.58(13) 4_656 4_656 ?
C20 Rb1 C19 22.74(13) 4_656 4_656 ?
C20 Rb1 C57 106.4(3) 4_656 . ?
O1 Rb2 O2 82.47(11) . . ?
O1 Rb2 O3 83.84(11) . . ?
O1 Rb2 O4 96.01(17) . . ?
O1 Rb2 C17 92.19(12) . . ?
O1 Rb2 C18 114.71(11) . . ?
O1 Rb2 C19 134.58(12) . . ?
O1 Rb2 C20 135.59(13) . . ?
O1 Rb2 C33 107.33(12) . . ?
O1 Rb2 C34 118.58(12) . . ?
O1 Rb2 C35 106.49(13) . . ?
O1 Rb2 C36 83.37(14) . . ?
O2 Rb2 O3 165.94(10) . . ?
O2 Rb2 O4 92.08(16) . . ?
O2 Rb2 C17 24.16(11) . . ?
O2 Rb2 C18 42.68(11) . . ?
O2 Rb2 C19 53.42(10) . . ?
O2 Rb2 C20 55.41(12) . . ?
O2 Rb2 C33 167.73(11) . . ?
O2 Rb2 C34 143.72(11) . . ?
O2 Rb2 C35 125.00(12) . . ?
O2 Rb2 C36 118.64(14) . . ?
O3 Rb2 O4 92.53(16) . . ?
O3 Rb2 C17 154.37(12) . . ?
O3 Rb2 C18 144.23(12) . . ?
O3 Rb2 C19 139.03(10) . . ?
O3 Rb2 C20 138.64(12) . . ?
O3 Rb2 C33 23.88(10) . . ?
O3 Rb2 C34 44.06(11) . . ?
O3 Rb2 C35 56.57(12) . . ?
O3 Rb2 C36 56.26(14) . . ?
O4 Rb2 C17 113.08(17) . . ?
O4 Rb2 C18 114.10(17) . . ?
O4 Rb2 C19 95.87(17) . . ?
O4 Rb2 C20 74.34(18) . . ?
O4 Rb2 C33 94.13(17) . . ?
O4 Rb2 C34 112.76(17) . . ?
O4 Rb2 C35 138.16(17) . . ?
O4 Rb2 C36 148.74(19) . . ?
C17 Rb2 C18 23.38(11) . . ?
C17 Rb2 C19 43.15(11) . . ?
C17 Rb2 C20 55.62(13) . . ?
C17 Rb2 C34 120.23(13) . . ?
C17 Rb2 C35 101.03(13) . . ?
C17 Rb2 C36 98.16(15) . . ?
C18 Rb2 C19 23.60(12) . . ?
C20 Rb2 C18 42.47(13) . . ?
C20 Rb2 C19 21.53(13) . . ?
C33 Rb2 C17 144.78(13) . . ?
C33 Rb2 C18 125.07(12) . . ?
C33 Rb2 C19 115.29(12) . . ?
C33 Rb2 C20 116.42(13) . . ?
C33 Rb2 C34 24.55(13) . . ?
C33 Rb2 C35 45.90(13) . . ?
C33 Rb2 C36 56.95(15) . . ?
C34 Rb2 C18 101.43(13) . . ?
C34 Rb2 C19 96.37(12) . . ?
C34 Rb2 C20 104.78(13) . . ?
C34 Rb2 C35 25.42(13) . . ?
C34 Rb2 C36 44.67(14) . . ?
C35 Rb2 C18 88.11(13) . . ?
C35 Rb2 C19 92.80(13) . . ?
C35 Rb2 C20 109.01(13) . . ?
C36 Rb2 C18 94.05(15) . . ?
C36 Rb2 C19 106.79(14) . . ?
C36 Rb2 C20 126.65(15) . . ?
C36 Rb2 C35 23.49(13) . . ?
O1 Rb3 O3 147.37(9) . 4_646 ?
O1 Rb3 C1 23.57(11) . . ?
O1 Rb3 C2 41.08(11) . . ?
O1 Rb3 C4 52.54(14) . . ?
O1 Rb3 C22 92.15(13) . . ?
O1 Rb3 C33 166.49(12) . 4_646 ?
O1 Rb3 C34 169.19(12) . 4_646 ?
O1 Rb3 C35 146.88(12) . 4_646 ?
O1 Rb3 C36 131.91(13) . 4_646 ?
O2 Rb3 O1 80.70(10) . . ?
O2 Rb3 O3 66.75(9) . 4_646 ?
O2 Rb3 O5 157.76(12) . . ?
O2 Rb3 C1 101.38(12) . . ?
O2 Rb3 C2 121.78(11) . . ?
O2 Rb3 C4 111.19(13) . . ?
O2 Rb3 C22 49.85(11) . . ?
O2 Rb3 C33 88.52(11) . 4_646 ?
O2 Rb3 C34 107.02(11) . 4_646 ?
O2 Rb3 C35 105.03(11) . 4_646 ?
O2 Rb3 C36 86.77(13) . 4_646 ?
O3 Rb3 C2 171.09(10) 4_646 . ?
O3 Rb3 C4 141.94(12) 4_646 . ?
O3 Rb3 C22 65.48(12) 4_646 . ?
O3 Rb3 C35 51.87(11) 4_646 4_646 ?
O3 Rb3 C36 51.37(12) 4_646 4_646 ?
O5 Rb3 O1 104.47(12) . . ?
O5 Rb3 O3 104.96(11) . 4_646 ?
O5 Rb3 C1 81.06(13) . . ?
O5 Rb3 C2 66.19(13) . . ?
O5 Rb3 C4 88.19(14) . . ?
O5 Rb3 C22 107.97(12) . . ?
O5 Rb3 C33 82.62(13) . 4_646 ?
O5 Rb3 C34 71.33(13) . 4_646 ?
O5 Rb3 C35 82.63(13) . 4_646 ?
O5 Rb3 C36 104.29(14) . 4_646 ?
C1 Rb3 O3 162.33(12) . 4_646 ?
C1 Rb3 C2 22.73(13) . . ?
C1 Rb3 C4 53.39(15) . . ?
C1 Rb3 C22 96.90(15) . . ?
C1 Rb3 C34 151.38(12) . 4_646 ?
C1 Rb3 C35 145.74(14) . 4_646 ?
C1 Rb3 C36 144.16(15) . 4_646 ?
C2 Rb3 C4 40.55(13) . . ?
C2 Rb3 C22 117.14(14) . . ?
C4 Rb3 C22 144.34(15) . . ?
C33 Rb3 O3 22.48(10) 4_646 4_646 ?
C33 Rb3 C1 158.22(13) 4_646 . ?
C33 Rb3 C2 148.61(12) 4_646 . ?
C33 Rb3 C4 140.28(14) 4_646 . ?
C33 Rb3 C22 74.60(14) 4_646 . ?
C33 Rb3 C34 24.29(12) 4_646 4_646 ?
C33 Rb3 C35 44.32(13) 4_646 4_646 ?
C33 Rb3 C36 54.75(14) 4_646 4_646 ?
C34 Rb3 O3 41.47(10) 4_646 4_646 ?
C34 Rb3 C2 130.70(12) 4_646 . ?
C34 Rb3 C4 116.81(15) 4_646 . ?
C34 Rb3 C22 98.62(14) 4_646 . ?
C34 Rb3 C35 24.69(12) 4_646 4_646 ?
C34 Rb3 C36 43.34(13) 4_646 4_646 ?
C35 Rb3 C2 123.55(13) 4_646 . ?
C35 Rb3 C4 96.27(14) 4_646 . ?
C35 Rb3 C22 116.79(14) 4_646 . ?
C35 Rb3 C36 22.45(13) 4_646 4_646 ?
C36 Rb3 C2 128.18(14) 4_646 . ?
C36 Rb3 C4 91.01(15) 4_646 . ?
C36 Rb3 C22 114.19(15) 4_646 . ?
Rb2 O1 Rb1 92.81(11) . . ?
Rb2 O1 Rb3 92.91(12) . . ?
Rb3 O1 Rb1 146.57(15) . . ?
C1 O1 Rb1 86.6(3) . . ?
C1 O1 Rb2 173.6(4) . . ?
C1 O1 Rb3 91.1(3) . . ?
Rb2 O2 Rb1 140.88(13) . 4_646 ?
Rb3 O2 Rb1 113.12(12) . 4_646 ?
Rb3 O2 Rb2 93.92(11) . . ?
C17 O2 Rb1 87.6(3) . 4_646 ?
C17 O2 Rb2 91.2(3) . . ?
C17 O2 Rb3 137.0(3) . . ?
Rb1 O3 Rb2 95.59(11) . . ?
Rb1 O3 Rb3 104.22(12) . 4_656 ?
Rb2 O3 Rb3 134.05(12) . 4_656 ?
C33 O3 Rb1 173.3(3) . . ?
C33 O3 Rb2 89.8(3) . . ?
C33 O3 Rb3 74.6(3) . 4_656 ?
C49 O4 Rb2 116.1(10) . . ?
C49 O4 C52 110.5(12) . . ?
C52 O4 Rb2 133.2(9) . . ?
C49A O4 Rb2 124.7(6) . . ?
C49A O4 C52A 108.4(8) . . ?
C52A O4 Rb2 126.9(7) . . ?
C53 O5 Rb3 121.9(4) . . ?
C53 O5 C56 109.4(5) . . ?
C56 O5 Rb3 125.7(4) . . ?
Rb1 C1 Rb3 124.14(17) . . ?
O1 C1 Rb1 69.2(3) . . ?
O1 C1 Rb3 65.4(3) . . ?
O1 C1 C2 124.0(5) . . ?
O1 C1 C5 117.0(5) . . ?
C2 C1 Rb1 86.8(3) . . ?
C2 C1 Rb3 92.8(4) . . ?
C2 C1 C5 119.0(5) . . ?
C5 C1 Rb1 117.1(3) . . ?
C5 C1 Rb3 111.5(3) . . ?
Rb1 C2 Rb3 108.49(14) . . ?
C1 C2 Rb1 69.0(3) . . ?
C1 C2 Rb3 64.5(3) . . ?
C1 C2 C3 127.8(5) . . ?
C3 C2 Rb1 82.3(3) . . ?
C3 C2 Rb3 86.4(3) . . ?
C2 C3 Rb1 73.5(3) . . ?
C2 C3 C11 115.4(5) . . ?
C4 C3 Rb1 77.0(4) . . ?
C4 C3 C2 126.9(6) . . ?
C4 C3 C11 117.7(6) . . ?
C11 C3 Rb1 125.4(4) . . ?
Rb1 C4 Rb3 106.07(18) . . ?
C3 C4 Rb1 80.5(4) . . ?
C3 C4 Rb3 86.0(4) . . ?
C6 C5 C1 123.1(5) . . ?
C10 C5 C1 120.1(5) . . ?
C10 C5 C6 116.8(6) . . ?
C7 C6 C5 121.0(6) . . ?
C6 C7 C8 120.7(7) . . ?
C9 C8 C7 118.4(7) . . ?
C8 C9 C10 120.9(7) . . ?
C9 C10 C5 122.2(7) . . ?
C12 C11 C3 120.5(5) . . ?
C16 C11 C3 122.5(6) . . ?
C16 C11 C12 117.1(6) . . ?
C13 C12 C11 121.4(7) . . ?
C14 C13 C12 120.3(7) . . ?
C13 C14 C15 119.6(7) . . ?
C14 C15 C16 120.3(7) . . ?
C15 C16 C11 121.3(7) . . ?
Rb1 C17 Rb2 119.30(17) 4_646 . ?
O2 C17 Rb1 68.0(3) . 4_646 ?
O2 C17 Rb2 64.6(3) . . ?
O2 C17 C18 124.7(5) . . ?
O2 C17 C21 116.8(4) . . ?
C18 C17 Rb1 87.3(3) . 4_646 ?
C18 C17 Rb2 90.1(3) . . ?
C18 C17 C21 118.4(5) . . ?
C21 C17 Rb1 114.1(3) . 4_646 ?
C21 C17 Rb2 120.0(3) . . ?
Rb1 C18 Rb2 105.87(14) 4_646 . ?
C17 C18 Rb1 68.7(3) . 4_646 ?
C17 C18 Rb2 66.5(3) . . ?
C17 C18 C19 127.1(5) . . ?
C19 C18 Rb1 79.1(3) . 4_646 ?
C19 C18 Rb2 84.6(3) . . ?
Rb1 C19 Rb2 101.51(12) 4_646 . ?
C18 C19 Rb1 76.0(3) . 4_646 ?
C18 C19 Rb2 71.9(3) . . ?
C18 C19 C27 116.1(5) . . ?
C20 C19 Rb1 76.1(3) . 4_646 ?
C20 C19 Rb2 70.1(3) . . ?
C20 C19 C18 126.3(5) . . ?
C20 C19 C27 117.6(5) . . ?
C27 C19 Rb1 122.0(3) . 4_646 ?
C27 C19 Rb2 136.5(3) . . ?
Rb1 C20 Rb2 107.49(15) 4_646 . ?
C19 C20 Rb1 81.2(4) . 4_646 ?
C19 C20 Rb2 88.4(4) . . ?
C22 C21 C17 118.0(5) . . ?
C26 C21 C17 122.8(5) . . ?
C26 C21 C22 119.1(5) . . ?
C21 C22 Rb3 97.0(3) . . ?
C21 C22 C23 120.2(6) . . ?
C23 C22 Rb3 124.2(4) . . ?
C24 C23 C22 119.4(7) . . ?
C25 C24 C23 119.7(6) . . ?
C24 C25 C26 121.5(7) . . ?
C25 C26 C21 120.1(6) . . ?
C28 C27 C19 121.2(5) . . ?
C32 C27 C19 121.1(5) . . ?
C32 C27 C28 117.7(5) . . ?
C27 C28 C29 121.0(6) . . ?
C30 C29 C28 120.2(6) . . ?
C31 C30 C29 119.7(6) . . ?
C30 C31 C32 120.6(6) . . ?
C27 C32 C31 120.8(6) . . ?
Rb2 C33 Rb3 127.40(16) . 4_656 ?
O3 C33 Rb2 66.4(3) . . ?
O3 C33 Rb3 82.9(3) . 4_656 ?
O3 C33 C34 124.0(5) . . ?
O3 C33 C37 116.3(4) . . ?
C34 C33 Rb2 82.6(3) . . ?
C34 C33 Rb3 80.8(3) . 4_656 ?
C34 C33 C37 119.7(4) . . ?
C37 C33 Rb2 125.4(3) . . ?
C37 C33 Rb3 106.0(3) . 4_656 ?
Rb2 C34 Rb3 120.94(14) . 4_656 ?
C33 C34 Rb2 72.8(3) . . ?
C33 C34 Rb3 74.9(3) . 4_656 ?
C33 C34 C35 126.8(4) . . ?
C35 C34 Rb2 78.4(3) . . ?
C35 C34 Rb3 83.5(3) . 4_656 ?
Rb2 C35 Rb3 115.78(15) . 4_656 ?
C34 C35 Rb2 76.2(3) . . ?
C34 C35 Rb3 71.8(3) . 4_656 ?
C34 C35 C43 115.7(4) . . ?
C36 C35 Rb2 77.8(4) . . ?
C36 C35 Rb3 79.3(4) . 4_656 ?
C36 C35 C34 126.8(5) . . ?
C36 C35 C43 117.5(5) . . ?
C43 C35 Rb2 119.3(4) . . ?
C43 C35 Rb3 124.6(4) . 4_656 ?
Rb2 C36 Rb3 115.76(17) . 4_656 ?
C35 C36 Rb2 78.7(4) . . ?
C35 C36 Rb3 78.3(4) . 4_656 ?
C38 C37 C33 118.6(5) . . ?
C38 C37 C42 117.2(5) . . ?
C42 C37 C33 124.0(5) . . ?
C39 C38 C37 121.3(6) . . ?
C40 C39 C38 120.6(6) . . ?
C41 C40 C39 119.1(6) . . ?
C40 C41 C42 120.9(6) . . ?
C41 C42 C37 120.9(5) . . ?
C44 C43 C35 120.2(6) . . ?
C48 C43 C35 121.6(5) . . ?
C48 C43 C44 118.2(6) . . ?
C43 C44 C45 119.0(7) . . ?
C46 C45 C44 121.3(7) . . ?
C47 C46 C45 118.6(6) . . ?
C46 C47 C48 121.4(6) . . ?
C43 C48 C47 121.4(6) . . ?
O4 C49 C50 101.6(14) . . ?
C49 C50 C51 89.9(19) . . ?
C52 C51 C50 102.2(13) . . ?
O4 C52 C51 97.9(14) . . ?
O5 C53 C54 107.4(6) . . ?
C55 C54 C53 102.4(6) . . ?
C56 C55 C54 102.6(7) . . ?
O5 C56 C55 105.9(6) . . ?
C52A C51A C50A 104.8(10) . . ?
C49A C50A C51A 106.0(10) . . ?
O4 C49A C50A 106.8(9) . . ?
O4 C52A C51A 108.4(9) . . ?
C57 O6 Rb1 77.7(11) . . ?
C57 O6 C60 104.6(11) . . ?
C60 O6 Rb1 165.7(18) . . ?
C60 O7 C58 106.7(11) . . ?
O6 C57 Rb1 78.1(11) . . ?
O6 C57 C58 105.4(9) . . ?
C58 C57 Rb1 168(2) . . ?
O7 C58 C57 107.5(10) . . ?
O7 C60 O6 108.5(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rb1 O1 C1 Rb3 -146.63(15) . . . . ?
Rb1 O1 C1 C2 -70.8(6) . . . . ?
Rb1 O1 C1 C5 110.7(4) . . . . ?
Rb1 O2 C17 Rb2 -140.88(13) 4_646 . . . ?
Rb1 O2 C17 C18 -69.9(5) 4_646 . . . ?
Rb1 O2 C17 C21 106.8(4) 4_646 . . . ?
Rb1 C1 C2 Rb3 -124.06(17) . . . . ?
Rb1 C1 C2 C3 -61.3(6) . . . . ?
Rb1 C1 C5 C6 -82.5(6) . . . . ?
Rb1 C1 C5 C10 96.5(6) . . . . ?
Rb1 C2 C3 C4 -58.9(7) . . . . ?
Rb1 C2 C3 C11 121.9(5) . . . . ?
Rb1 C3 C4 Rb3 -107.05(13) . . . . ?
Rb1 C3 C11 C12 48.1(7) . . . . ?
Rb1 C3 C11 C16 -132.0(5) . . . . ?
Rb1 C17 C18 Rb2 -119.33(16) 4_646 . . . ?
Rb1 C17 C18 C19 -56.6(6) 4_646 . . . ?
Rb1 C17 C21 C22 41.0(6) 4_646 . . . ?
Rb1 C17 C21 C26 -137.8(5) 4_646 . . . ?
Rb1 C18 C19 Rb2 -107.34(11) 4_646 . . . ?
Rb1 C18 C19 C20 -60.6(6) 4_646 . . . ?
Rb1 C18 C19 C27 119.0(4) 4_646 . . . ?
Rb1 C19 C20 Rb2 -107.97(12) 4_646 . . . ?
Rb1 C19 C27 C28 51.2(7) 4_646 . . . ?
Rb1 C19 C27 C32 -128.0(5) 4_646 . . . ?
Rb1 O6 C57 C58 168(2) . . . . ?
Rb1 O6 C60 O7 123(4) . . . . ?
Rb1 C57 C58 O7 124(5) . . . . ?
Rb2 O2 C17 Rb1 140.88(13) . . . 4_646 ?
Rb2 O2 C17 C18 71.0(5) . . . . ?
Rb2 O2 C17 C21 -112.3(4) . . . . ?
Rb2 O3 C33 Rb3 136.25(11) . . . 4_656 ?
Rb2 O3 C33 C34 62.4(5) . . . . ?
Rb2 O3 C33 C37 -119.3(4) . . . . ?
Rb2 O4 C49 C50 -152.8(16) . . . . ?
Rb2 O4 C52 C51 -168.5(14) . . . . ?
Rb2 O4 C49A C50A -156.2(10) . . . . ?
Rb2 O4 C52A C51A 161.1(11) . . . . ?
Rb2 C17 C18 Rb1 119.33(16) . . . 4_646 ?
Rb2 C17 C18 C19 62.7(6) . . . . ?
Rb2 C17 C21 C22 -110.2(5) . . . . ?
Rb2 C17 C21 C26 71.0(6) . . . . ?
Rb2 C18 C19 Rb1 107.34(11) . . . 4_646 ?
Rb2 C18 C19 C20 46.7(6) . . . . ?
Rb2 C18 C19 C27 -133.6(4) . . . . ?
Rb2 C19 C20 Rb1 107.97(12) . . . 4_646 ?
Rb2 C19 C27 C28 -128.9(5) . . . . ?
Rb2 C19 C27 C32 51.9(8) . . . . ?
Rb2 C33 C34 Rb3 129.88(12) . . . 4_656 ?
Rb2 C33 C34 C35 60.3(5) . . . . ?
Rb2 C33 C37 C38 -58.1(6) . . . . ?
Rb2 C33 C37 C42 126.4(5) . . . . ?
Rb2 C34 C35 Rb3 123.49(11) . . . 4_656 ?
Rb2 C34 C35 C36 62.9(6) . . . . ?
Rb2 C34 C35 C43 -116.1(5) . . . . ?
Rb2 C35 C36 Rb3 119.60(12) . . . 4_656 ?
Rb2 C35 C43 C44 143.1(5) . . . . ?
Rb2 C35 C43 C48 -36.0(6) . . . . ?
Rb3 O1 C1 Rb1 146.63(15) . . . . ?
Rb3 O1 C1 C2 75.9(6) . . . . ?
Rb3 O1 C1 C5 -102.7(4) . . . . ?
Rb3 O2 C17 Rb1 -122.1(4) . . . 4_646 ?
Rb3 O2 C17 Rb2 97.1(4) . . . . ?
Rb3 O2 C17 C18 168.0(4) . . . . ?
Rb3 O2 C17 C21 -15.3(7) . . . . ?
Rb3 O3 C33 Rb2 -136.25(11) 4_656 . . . ?
Rb3 O3 C33 C34 -73.9(5) 4_656 . . . ?
Rb3 O3 C33 C37 104.4(4) 4_656 . . . ?
Rb3 O5 C53 C54 156.3(5) . . . . ?
Rb3 O5 C56 C55 -177.5(5) . . . . ?
Rb3 C1 C2 Rb1 124.06(17) . . . . ?
Rb3 C1 C2 C3 62.8(6) . . . . ?
Rb3 C1 C5 C6 125.8(5) . . . . ?
Rb3 C1 C5 C10 -55.1(7) . . . . ?
Rb3 C2 C3 Rb1 109.22(11) . . . . ?
Rb3 C2 C3 C4 50.3(7) . . . . ?
Rb3 C2 C3 C11 -128.9(4) . . . . ?
Rb3 C22 C23 C24 124.2(6) . . . . ?
Rb3 C33 C34 Rb2 -129.88(12) 4_656 . . . ?
Rb3 C33 C34 C35 -69.5(5) 4_656 . . . ?
Rb3 C33 C37 C38 110.5(5) 4_656 . . . ?
Rb3 C33 C37 C42 -65.0(6) 4_656 . . . ?
Rb3 C34 C35 Rb2 -123.49(11) 4_656 . . . ?
Rb3 C34 C35 C36 -60.6(6) 4_656 . . . ?
Rb3 C34 C35 C43 120.4(4) 4_656 . . . ?
Rb3 C35 C36 Rb2 -119.60(12) 4_656 . . . ?
Rb3 C35 C43 C44 -43.8(7) 4_656 . . . ?
Rb3 C35 C43 C48 137.0(4) 4_656 . . . ?
O1 C1 C2 Rb1 62.1(5) . . . . ?
O1 C1 C2 Rb3 -61.9(5) . . . . ?
O1 C1 C2 C3 0.8(10) . . . . ?
O1 C1 C5 C6 -161.7(6) . . . . ?
O1 C1 C5 C10 17.3(8) . . . . ?
O2 C17 C18 Rb1 60.7(5) . . . 4_646 ?
O2 C17 C18 Rb2 -58.7(5) . . . . ?
O2 C17 C18 C19 4.0(9) . . . . ?
O2 C17 C21 C22 -35.4(7) . . . . ?
O2 C17 C21 C26 145.8(5) . . . . ?
O3 C33 C34 Rb2 -54.9(5) . . . . ?
O3 C33 C34 Rb3 75.0(5) . . . 4_656 ?
O3 C33 C34 C35 5.4(9) . . . . ?
O3 C33 C37 C38 20.5(7) . . . . ?
O3 C33 C37 C42 -155.0(5) . . . . ?
O4 C49 C50 C51 -53(2) . . . . ?
O5 C53 C54 C55 24.8(10) . . . . ?
C1 C2 C3 Rb1 55.7(6) . . . . ?
C1 C2 C3 C4 -3.2(11) . . . . ?
C1 C2 C3 C11 177.6(6) . . . . ?
C1 C5 C6 C7 -179.1(6) . . . . ?
C1 C5 C10 C9 -179.9(7) . . . . ?
C2 C1 C5 C6 19.7(9) . . . . ?
C2 C1 C5 C10 -161.3(6) . . . . ?
C2 C3 C4 Rb1 57.5(6) . . . . ?
C2 C3 C4 Rb3 -49.6(6) . . . . ?
C2 C3 C11 C12 -39.2(8) . . . . ?
C2 C3 C11 C16 140.7(6) . . . . ?
C3 C11 C12 C13 178.6(6) . . . . ?
C3 C11 C16 C15 -178.1(6) . . . . ?
C4 C3 C11 C12 141.6(6) . . . . ?
C4 C3 C11 C16 -38.5(9) . . . . ?
C5 C1 C2 Rb1 -119.4(5) . . . . ?
C5 C1 C2 Rb3 116.5(5) . . . . ?
C5 C1 C2 C3 179.3(6) . . . . ?
C5 C6 C7 C8 -1.5(11) . . . . ?
C6 C5 C10 C9 -0.8(11) . . . . ?
C6 C7 C8 C9 0.0(13) . . . . ?
C7 C8 C9 C10 1.0(15) . . . . ?
C8 C9 C10 C5 -0.6(14) . . . . ?
C10 C5 C6 C7 1.8(10) . . . . ?
C11 C3 C4 Rb1 -123.4(5) . . . . ?
C11 C3 C4 Rb3 129.6(5) . . . . ?
C11 C12 C13 C14 -0.2(10) . . . . ?
C12 C11 C16 C15 1.8(9) . . . . ?
C12 C13 C14 C15 1.1(11) . . . . ?
C13 C14 C15 C16 -0.5(11) . . . . ?
C14 C15 C16 C11 -0.9(10) . . . . ?
C16 C11 C12 C13 -1.2(9) . . . . ?
C17 C18 C19 Rb1 52.4(5) . . . 4_646 ?
C17 C18 C19 Rb2 -54.9(5) . . . . ?
C17 C18 C19 C20 -8.2(10) . . . . ?
C17 C18 C19 C27 171.4(5) . . . . ?
C17 C21 C22 Rb3 46.0(5) . . . . ?
C17 C21 C22 C23 -177.4(5) . . . . ?
C17 C21 C26 C25 176.7(6) . . . . ?
C18 C17 C21 C22 141.5(5) . . . . ?
C18 C17 C21 C26 -37.3(8) . . . . ?
C18 C19 C20 Rb1 60.6(6) . . . 4_646 ?
C18 C19 C20 Rb2 -47.4(6) . . . . ?
C18 C19 C27 C28 -38.1(8) . . . . ?
C18 C19 C27 C32 142.7(6) . . . . ?
C19 C27 C28 C29 -178.6(6) . . . . ?
C19 C27 C32 C31 178.7(7) . . . . ?
C20 C19 C27 C28 141.5(6) . . . . ?
C20 C19 C27 C32 -37.6(8) . . . . ?
C21 C17 C18 Rb1 -116.0(5) . . . 4_646 ?
C21 C17 C18 Rb2 124.7(5) . . . . ?
C21 C17 C18 C19 -172.7(5) . . . . ?
C21 C22 C23 C24 -0.2(10) . . . . ?
C22 C21 C26 C25 -2.1(9) . . . . ?
C22 C23 C24 C25 -0.3(11) . . . . ?
C23 C24 C25 C26 -0.4(12) . . . . ?
C24 C25 C26 C21 1.6(11) . . . . ?
C26 C21 C22 Rb3 -135.2(5) . . . . ?
C26 C21 C22 C23 1.4(9) . . . . ?
C27 C19 C20 Rb1 -119.1(5) . . . 4_646 ?
C27 C19 C20 Rb2 133.0(4) . . . . ?
C27 C28 C29 C30 -0.2(10) . . . . ?
C28 C27 C32 C31 -0.5(10) . . . . ?
C28 C29 C30 C31 -0.3(12) . . . . ?
C29 C30 C31 C32 0.5(13) . . . . ?
C30 C31 C32 C27 -0.1(13) . . . . ?
C32 C27 C28 C29 0.6(9) . . . . ?
C33 C34 C35 Rb2 -57.9(5) . . . . ?
C33 C34 C35 Rb3 65.6(5) . . . 4_656 ?
C33 C34 C35 C36 4.9(10) . . . . ?
C33 C34 C35 C43 -174.1(5) . . . . ?
C33 C37 C38 C39 -177.6(6) . . . . ?
C33 C37 C42 C41 177.0(6) . . . . ?
C34 C33 C37 C38 -161.1(5) . . . . ?
C34 C33 C37 C42 23.4(8) . . . . ?
C34 C35 C36 Rb2 -62.2(6) . . . . ?
C34 C35 C36 Rb3 57.4(6) . . . 4_656 ?
C34 C35 C43 C44 -128.8(6) . . . . ?
C34 C35 C43 C48 52.1(7) . . . . ?
C35 C43 C44 C45 179.3(6) . . . . ?
C35 C43 C48 C47 178.5(5) . . . . ?
C36 C35 C43 C44 52.1(8) . . . . ?
C36 C35 C43 C48 -127.0(6) . . . . ?
C37 C33 C34 Rb2 126.8(5) . . . . ?
C37 C33 C34 Rb3 -103.3(4) . . . 4_656 ?
C37 C33 C34 C35 -172.8(5) . . . . ?
C37 C38 C39 C40 0.9(12) . . . . ?
C38 C37 C42 C41 1.4(9) . . . . ?
C38 C39 C40 C41 0.4(12) . . . . ?
C39 C40 C41 C42 -0.7(11) . . . . ?
C40 C41 C42 C37 -0.2(10) . . . . ?
C42 C37 C38 C39 -1.8(10) . . . . ?
C43 C35 C36 Rb2 116.8(5) . . . . ?
C43 C35 C36 Rb3 -123.6(5) . . . 4_656 ?
C43 C44 C45 C46 2.6(12) . . . . ?
C44 C43 C48 C47 -0.6(9) . . . . ?
C44 C45 C46 C47 -1.6(12) . . . . ?
C45 C46 C47 C48 -0.6(10) . . . . ?
C46 C47 C48 C43 1.7(9) . . . . ?
C48 C43 C44 C45 -1.5(10) . . . . ?
C49 O4 C52 C51 5(3) . . . . ?
C49 C50 C51 C52 58(3) . . . . ?
C50 C51 C52 O4 -41(3) . . . . ?
C52 O4 C49 C50 32(3) . . . . ?
C53 O5 C56 C55 -17.1(9) . . . . ?
C53 C54 C55 C56 -33.8(10) . . . . ?
C54 C55 C56 O5 32.1(10) . . . . ?
C56 O5 C53 C54 -5.0(9) . . . . ?
C51A C50A C49A O4 -20(2) . . . . ?
C50A C51A C52A O4 7(2) . . . . ?
C49A O4 C52A C51A -19.8(19) . . . . ?
C52A O4 C49A C50A 24.6(18) . . . . ?
C52A C51A C50A C49A 8(2) . . . . ?
O6 C57 C58 O7 19(3) . . . . ?
C57 O6 C60 O7 26(3) . . . . ?
C58 O7 C60 O6 -14(3) . . . . ?
C60 O6 C57 Rb1 165.5(19) . . . . ?
C60 O6 C57 C58 -27(3) . . . . ?
C60 O7 C58 C57 -3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive

#===END

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

data_jrl3099
_database_code_depnum_ccdc_archive 'CCDC 2293058'
loop_
_audit_author_name
_audit_author_address
'Alan Kennedy'
;University of Strathclyde
United Kingdom
;
_audit_update_record             
;
2023-09-05 deposited with the CCDC.	2023-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20.76 H22.51 Cs O2.19'
_chemical_formula_weight         439.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.7457 7.9052 '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'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.3301(2)
_cell_length_b                   16.6470(2)
_cell_length_c                   28.3794(2)
_cell_angle_alpha                73.521(1)
_cell_angle_beta                 83.579(1)
_cell_angle_gamma                80.046(1)
_cell_volume                     5934.82(13)
_cell_formula_units_Z            12
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    50028
_cell_measurement_theta_min      2.8020
_cell_measurement_theta_max      72.9160


_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_F_000             2635
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.043

_exptl_absorpt_coefficient_mu    14.669
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.083
_exptl_absorpt_correction_T_max  0.428
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.92a (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   ?
_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Rigaku Synergy-i'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            111321
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.843
_diffrn_reflns_theta_max         73.918
_diffrn_reflns_theta_full        70.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             23704
_reflns_number_gt                19131
_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
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL in WinGX'
_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)+(0.0886P)²+3.9287P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23704
_refine_ls_number_parameters     1394
_refine_ls_number_restraints     334
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_ref         0.1511
_refine_ls_wR_factor_gt          0.1425
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.083
_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
Cs1 Cs 1.15306(2) 0.08738(2) 0.22531(2) 0.05649(9) Uani 1 1 d . . . . .
Cs2 Cs 0.94135(3) 0.25442(2) 0.29001(2) 0.05711(9) Uani 1 1 d . . . . .
Cs3 Cs 0.96843(3) 0.45477(2) 0.15007(2) 0.06083(10) Uani 1 1 d . . . . .
Cs4 Cs 0.78032(2) 0.61479(2) 0.26010(2) 0.05529(9) Uani 1 1 d . . . . .
Cs5 Cs 1.02221(3) 0.78454(2) 0.18771(2) 0.06623(10) Uani 1 1 d . . . . .
Cs6 Cs 0.92566(3) 0.89123(2) 0.32742(2) 0.06194(10) Uani 1 1 d . . . . .
O1 O 1.0048(3) 0.2607(3) 0.18918(14) 0.0592(9) Uani 1 1 d . . . . .
O2 O 0.8292(3) 0.4332(2) 0.23926(14) 0.0552(8) Uani 1 1 d . . . . .
O3 O 0.9199(3) 0.6343(3) 0.17365(14) 0.0608(9) Uani 1 1 d . . . . .
O4 O 0.9256(3) 0.7250(3) 0.28513(15) 0.0614(9) Uani 1 1 d . . . . .
O5 O 1.0724(3) 0.9078(3) 0.24068(14) 0.0578(9) Uani 1 1 d . . . . .
O6 O 1.0183(3) 1.0575(2) 0.31195(13) 0.0545(8) Uani 1 1 d . . . . .
O7 O 0.8677(6) 0.4954(5) 0.0524(2) 0.121(2) Uani 1 1 d . . . . .
O8 O 0.4207(5) 0.4288(4) 0.3748(2) 0.1026(18) Uani 1 1 d . . . . .
O9 O 0.5702(5) 0.6602(5) 0.2186(3) 0.136(2) Uani 1 1 d D U . . .
O10 O 0.8074(7) 0.8843(6) 0.1648(4) 0.159(4) Uani 1 1 d . . . . .
O11 O 0.9019(7) 0.8292(5) 0.4444(2) 0.132(3) Uani 1 1 d . . . . .
O13 O 1.3808(4) 1.0628(4) 0.2533(2) 0.1042(19) Uani 1 1 d . . . . .
C1 C 1.0276(4) 0.2534(4) 0.1449(2) 0.0538(12) Uani 1 1 d . . . . .
C2 C 1.1232(4) 0.2567(4) 0.1208(2) 0.0571(12) Uani 1 1 d . . . . .
H2 H 1.130907 0.247626 0.088908 0.069 Uiso 1 1 calc R U . . .
C3 C 1.2125(4) 0.2726(4) 0.1390(2) 0.0559(12) Uani 1 1 d . . . . .
C4 C 1.2160(5) 0.3017(4) 0.1778(2) 0.0648(14) Uani 1 1 d . . . . .
C5 C 1.3109(4) 0.2480(4) 0.1129(2) 0.0581(13) Uani 1 1 d . . . . .
C6 C 1.3858(5) 0.2998(5) 0.0986(2) 0.0710(16) Uani 1 1 d . . . . .
H6 H 1.372410 0.354736 0.103732 0.085 Uiso 1 1 calc R U . . .
C7 C 1.4805(5) 0.2739(6) 0.0767(3) 0.083(2) Uani 1 1 d . . . . .
H7 H 1.530518 0.310802 0.067341 0.100 Uiso 1 1 calc R U . . .
C8 C 1.5011(5) 0.1941(6) 0.0688(3) 0.085(2) Uani 1 1 d . . . . .
H8 H 1.565120 0.176089 0.053860 0.102 Uiso 1 1 calc R U . . .
C9 C 1.4276(5) 0.1410(5) 0.0829(3) 0.0783(19) Uani 1 1 d . . . . .
H9 H 1.442291 0.085589 0.078465 0.094 Uiso 1 1 calc R U . . .
C10 C 1.3331(5) 0.1678(4) 0.1033(2) 0.0650(14) Uani 1 1 d . . . . .
H10 H 1.282226 0.131655 0.110954 0.078 Uiso 1 1 calc R U . . .
C11 C 0.9430(4) 0.2390(4) 0.1192(2) 0.0598(13) Uani 1 1 d . U . . .
C12 C 0.9449(5) 0.2542(6) 0.0685(3) 0.088(2) Uani 1 1 d . U . . .
H12 H 1.002498 0.274119 0.048627 0.105 Uiso 1 1 calc R U . . .
C13 C 0.8644(6) 0.2409(8) 0.0464(3) 0.110(3) Uani 1 1 d . U . . .
H13 H 0.868470 0.250008 0.011719 0.132 Uiso 1 1 calc R U . . .
C14 C 0.7800(6) 0.2150(8) 0.0734(4) 0.111(3) Uani 1 1 d . U . . .
H14 H 0.725398 0.205562 0.057766 0.134 Uiso 1 1 calc R U . . .
C15 C 0.7737(6) 0.2026(7) 0.1230(4) 0.101(2) Uani 1 1 d . U . . .
H15 H 0.714191 0.184939 0.142030 0.121 Uiso 1 1 calc R U . . .
C16 C 0.8550(5) 0.2157(5) 0.1462(3) 0.0766(17) Uani 1 1 d . U . . .
H16 H 0.849154 0.208566 0.180737 0.092 Uiso 1 1 calc R U . . .
C17 C 0.7731(9) 0.4642(8) 0.0589(4) 0.119(3) Uani 1 1 d . . . . .
H17A H 0.722971 0.493564 0.079247 0.143 Uiso 1 1 calc R U . . .
H17B H 0.782125 0.402623 0.075307 0.143 Uiso 1 1 calc R U . . .
C18 C 0.7371(9) 0.4820(8) 0.0072(4) 0.122(4) Uani 1 1 d . . . . .
H18A H 0.725238 0.429250 0.000539 0.147 Uiso 1 1 calc R U . . .
H18B H 0.673378 0.523131 0.002823 0.147 Uiso 1 1 calc R U . . .
C19 C 0.8246(8) 0.5187(7) -0.0263(4) 0.106(3) Uani 1 1 d . . . . .
H19A H 0.872882 0.473879 -0.036957 0.127 Uiso 1 1 calc R U . . .
H19B H 0.799121 0.562599 -0.055759 0.127 Uiso 1 1 calc R U . . .
C20 C 0.8730(9) 0.5555(7) 0.0051(3) 0.113(3) Uani 1 1 d . . . . .
H20A H 0.944667 0.561446 -0.006897 0.135 Uiso 1 1 calc R U . . .
H20B H 0.835227 0.611651 0.006254 0.135 Uiso 1 1 calc R U . . .
C21 C 0.7524(4) 0.4099(3) 0.2686(2) 0.0533(12) Uani 1 1 d . . . . .
C22 C 0.7472(4) 0.3990(3) 0.3188(2) 0.0524(11) Uani 1 1 d . . . . .
H22 H 0.686804 0.380807 0.336586 0.063 Uiso 1 1 calc R U . . .
C23 C 0.8231(4) 0.4119(4) 0.3474(2) 0.0539(12) Uani 1 1 d . . . . .
C24 C 0.9153(4) 0.4353(4) 0.3310(3) 0.0593(13) Uani 1 1 d . . . . .
C25 C 0.7959(5) 0.3958(5) 0.4016(2) 0.0668(15) Uani 1 1 d . . . . .
C26 C 0.7973(5) 0.4618(6) 0.4238(3) 0.082(2) Uani 1 1 d . . . . .
H26 H 0.816142 0.514278 0.404383 0.098 Uiso 1 1 calc R U . . .
C27 C 0.7714(8) 0.4502(8) 0.4736(3) 0.113(3) Uani 1 1 d . . . . .
H27 H 0.770325 0.495544 0.487819 0.136 Uiso 1 1 calc R U . . .
C28 C 0.7480(8) 0.3766(8) 0.5017(4) 0.113(3) Uani 1 1 d . U . . .
H28 H 0.731261 0.369985 0.535866 0.136 Uiso 1 1 calc R U . . .
C29 C 0.7475(7) 0.3089(8) 0.4821(4) 0.128(4) Uani 1 1 d . . . . .
H29 H 0.733064 0.255826 0.502927 0.153 Uiso 1 1 calc R U . . .
C30 C 0.7690(6) 0.3202(6) 0.4300(3) 0.099(3) Uani 1 1 d . . . . .
H30 H 0.764555 0.276103 0.415558 0.119 Uiso 1 1 calc R U . . .
C31 C 0.6658(4) 0.3904(4) 0.2459(2) 0.0565(12) Uani 1 1 d . . . . .
C32 C 0.5673(5) 0.3892(5) 0.2682(3) 0.0714(16) Uani 1 1 d . . . . .
H32 H 0.552777 0.399720 0.299667 0.086 Uiso 1 1 calc R U . . .
C33 C 0.4911(5) 0.3730(6) 0.2449(3) 0.092(2) Uani 1 1 d . . . . .
H33 H 0.424235 0.372570 0.260441 0.111 Uiso 1 1 calc R U . . .
C34 C 0.5099(6) 0.3575(6) 0.1997(3) 0.098(3) Uani 1 1 d . . . . .
H34 H 0.456199 0.347823 0.183535 0.117 Uiso 1 1 calc R U . . .
C35 C 0.6063(7) 0.3560(7) 0.1782(3) 0.100(3) Uani 1 1 d . . . . .
H35 H 0.620752 0.342658 0.147487 0.120 Uiso 1 1 calc R U . . .
C36 C 0.6832(5) 0.3737(5) 0.2006(3) 0.0767(18) Uani 1 1 d . . . . .
H36 H 0.749580 0.374490 0.184493 0.092 Uiso 1 1 calc R U . . .
C37 C 0.9505(5) 0.6588(4) 0.1283(2) 0.0581(13) Uani 1 1 d . . . . .
C38 C 1.0514(5) 0.6495(4) 0.1104(2) 0.0586(13) Uani 1 1 d . . . . .
H38 H 1.064622 0.671799 0.076003 0.070 Uiso 1 1 calc R U . . .
C39 C 1.1390(5) 0.6091(4) 0.1390(2) 0.0587(13) Uani 1 1 d . . . . .
C40 C 1.1363(6) 0.5705(4) 0.1878(2) 0.0659(15) Uani 1 1 d . . . . .
C41 C 1.2413(5) 0.6107(4) 0.1109(2) 0.0640(14) Uani 1 1 d . . . . .
C42 C 1.3142(5) 0.5384(5) 0.1169(3) 0.0745(17) Uani 1 1 d . . . . .
H42 H 1.298622 0.486539 0.138781 0.089 Uiso 1 1 calc R U . . .
C43 C 1.4098(6) 0.5411(6) 0.0914(3) 0.091(2) Uani 1 1 d . . . . .
H43 H 1.458685 0.491181 0.095913 0.109 Uiso 1 1 calc R U . . .
C44 C 1.4333(6) 0.6153(7) 0.0598(3) 0.095(2) Uani 1 1 d . . . . .
H44 H 1.498287 0.617034 0.042353 0.114 Uiso 1 1 calc R U . . .
C45 C 1.3624(6) 0.6873(6) 0.0535(3) 0.097(3) Uani 1 1 d . . . . .
H45 H 1.378988 0.738865 0.031719 0.117 Uiso 1 1 calc R U . . .
C46 C 1.2667(6) 0.6858(5) 0.0787(3) 0.081(2) Uani 1 1 d . . . . .
H46 H 1.218415 0.736082 0.073857 0.098 Uiso 1 1 calc R U . . .
C47 C 0.8641(12) 0.6874(11) 0.0939(8) 0.060(3) Uani 0.634(17) 1 d D U P A 1
C48 C 0.7713(11) 0.6575(11) 0.1100(6) 0.073(3) Uani 0.634(17) 1 d D U P A 1
H48 H 0.761420 0.619278 0.141550 0.088 Uiso 0.634(17) 1 calc R U P A 1
C49 C 0.6923(11) 0.6873(12) 0.0770(6) 0.087(4) Uani 0.634(17) 1 d . U P A 1
H49 H 0.628155 0.668112 0.086908 0.105 Uiso 0.634(17) 1 calc R U P A 1
C50 C 0.7044(12) 0.7414(13) 0.0322(6) 0.096(3) Uani 0.634(17) 1 d . U P A 1
H50 H 0.649886 0.759758 0.010968 0.115 Uiso 0.634(17) 1 calc R U P A 1
C51 C 0.7984(12) 0.7701(13) 0.0175(5) 0.094(4) Uani 0.634(17) 1 d . U P A 1
H51 H 0.807765 0.807870 -0.014229 0.113 Uiso 0.634(17) 1 calc R U P A 1
C52 C 0.8792(11) 0.7443(11) 0.0487(6) 0.073(3) Uani 0.634(17) 1 d . U P A 1
H52 H 0.942349 0.765425 0.039068 0.088 Uiso 0.634(17) 1 calc R U P A 1
C53 C 0.4903(9) 0.7324(9) 0.2149(14) 0.149(5) Uani 0.51(3) 1 d D U P B 1
H53A H 0.488839 0.770478 0.181034 0.179 Uiso 0.51(3) 1 calc R U P B 1
H53B H 0.497180 0.764960 0.238309 0.179 Uiso 0.51(3) 1 calc R U P B 1
C54 C 0.3956(8) 0.6864(8) 0.2290(6) 0.150(4) Uani 1 1 d D U . . .
H54A H 0.386436 0.662553 0.265120 0.180 Uiso 1 1 calc R U . B 1
H54B H 0.332914 0.725023 0.217105 0.180 Uiso 1 1 calc R U . B 1
C55 C 0.4216(8) 0.6174(8) 0.2030(5) 0.140(4) Uani 1 1 d D U . . .
H55A H 0.407685 0.562179 0.225200 0.168 Uiso 1 1 calc R U . . .
H55B H 0.382249 0.630767 0.173473 0.168 Uiso 1 1 calc R U . . .
C56 C 0.5334(8) 0.6165(8) 0.1891(5) 0.138(3) Uani 1 1 d D U . . .
H56A H 0.569107 0.557521 0.195557 0.166 Uiso 1 1 calc R U . . .
H56B H 0.544891 0.645282 0.153740 0.166 Uiso 1 1 calc R U . . .
C57 C 0.9098(4) 0.6874(3) 0.3306(2) 0.0536(11) Uani 1 1 d . . . . .
C58 C 0.8193(4) 0.7040(4) 0.3583(2) 0.0551(12) Uani 1 1 d . . . . .
H58 H 0.815015 0.671568 0.391741 0.066 Uiso 1 1 calc R U . . .
C59 C 0.7309(4) 0.7657(4) 0.3412(2) 0.0580(13) Uani 1 1 d . . . . .
C60 C 0.7179(6) 0.8160(4) 0.2955(3) 0.0665(15) Uani 1 1 d . . . . .
C61 C 0.6471(4) 0.7747(4) 0.3799(2) 0.0609(13) Uani 1 1 d . . . . .
C62 C 0.6034(5) 0.8539(5) 0.3856(3) 0.0710(17) Uani 1 1 d . . . . .
H62 H 0.626576 0.903170 0.364120 0.085 Uiso 1 1 calc R U . . .
C63 C 0.5277(5) 0.8623(6) 0.4216(3) 0.086(2) Uani 1 1 d . . . . .
H63 H 0.499228 0.917155 0.424613 0.103 Uiso 1 1 calc R U . . .
C64 C 0.4928(6) 0.7925(7) 0.4530(3) 0.094(3) Uani 1 1 d . . . . .
H64 H 0.440761 0.798520 0.478067 0.113 Uiso 1 1 calc R U . . .
C65 C 0.5343(5) 0.7123(6) 0.4480(3) 0.082(2) Uani 1 1 d . . . . .
H65 H 0.509935 0.663392 0.469320 0.098 Uiso 1 1 calc R U . . .
C66 C 0.6107(5) 0.7042(5) 0.4121(3) 0.0700(16) Uani 1 1 d . . . . .
H66 H 0.639300 0.649263 0.409218 0.084 Uiso 1 1 calc R U . . .
C67 C 0.9942(4) 0.6214(3) 0.3550(2) 0.0546(12) Uani 1 1 d . . . . .
C68 C 0.9998(5) 0.5899(5) 0.4060(3) 0.0705(16) Uani 1 1 d . . . . .
H68 H 0.948116 0.610408 0.427366 0.085 Uiso 1 1 calc R U . . .
C69 C 1.0799(5) 0.5292(5) 0.4255(3) 0.0802(19) Uani 1 1 d . . . . .
H69 H 1.082732 0.507747 0.460159 0.096 Uiso 1 1 calc R U . . .
C70 C 1.1550(5) 0.4999(5) 0.3949(3) 0.082(2) Uani 1 1 d . . . . .
H70 H 1.210167 0.458571 0.408594 0.099 Uiso 1 1 calc R U . . .
C71 C 1.1514(5) 0.5294(4) 0.3452(3) 0.0761(18) Uani 1 1 d . . . . .
H71 H 1.203391 0.508092 0.324220 0.091 Uiso 1 1 calc R U . . .
C72 C 1.0718(5) 0.5907(4) 0.3251(3) 0.0674(15) Uani 1 1 d . . . . .
H72 H 1.070498 0.611999 0.290358 0.081 Uiso 1 1 calc R U . . .
C73 C 0.8166(9) 0.8004(6) 0.4735(4) 0.111(3) Uani 1 1 d . . . . .
H73A H 0.765603 0.793664 0.452606 0.134 Uiso 1 1 calc R U . . .
H73B H 0.784449 0.841032 0.492267 0.134 Uiso 1 1 calc R U . . .
C74 C 0.8544(9) 0.7176(7) 0.5074(4) 0.117(3) Uani 1 1 d . . . . .
H74A H 0.856462 0.670698 0.492186 0.140 Uiso 1 1 calc R U . . .
H74B H 0.811296 0.706517 0.538690 0.140 Uiso 1 1 calc R U . . .
C75 C 0.9612(9) 0.7292(8) 0.5157(4) 0.131(4) Uani 1 1 d . . . . .
H75A H 0.960455 0.751523 0.544603 0.158 Uiso 1 1 calc R U . . .
H75B H 1.008298 0.674906 0.520850 0.158 Uiso 1 1 calc R U . . .
C76 C 0.9920(9) 0.7917(8) 0.4693(4) 0.118(3) Uani 1 1 d . . . . .
H76A H 1.024089 0.835464 0.476929 0.142 Uiso 1 1 calc R U . . .
H76B H 1.041566 0.762801 0.448473 0.142 Uiso 1 1 calc R U . . .
C77 C 0.732(4) 0.879(3) 0.1398(17) 0.218(18) Uiso 0.55 1 d . . P C 1
H77A H 0.727890 0.818880 0.143508 0.261 Uiso 0.55 1 calc R U P C 1
H77B H 0.745819 0.906831 0.104432 0.261 Uiso 0.55 1 calc R U P C 1
C78 C 0.628(3) 0.923(3) 0.1593(16) 0.203(17) Uiso 0.55 1 d . . P C 1
H78A H 0.573354 0.936297 0.136454 0.244 Uiso 0.55 1 calc R U P C 1
H78B H 0.604859 0.892975 0.192961 0.244 Uiso 0.55 1 calc R U P C 1
C79 C 0.675(4) 0.995(3) 0.1578(17) 0.234(19) Uiso 0.55 1 d . . P C 1
H79A H 0.630148 1.028431 0.177759 0.280 Uiso 0.55 1 calc R U P C 1
H79B H 0.677843 1.030274 0.123369 0.280 Uiso 0.55 1 calc R U P C 1
C80 C 0.788(4) 0.973(3) 0.1774(18) 0.25(2) Uiso 0.55 1 d . . P C 1
H80A H 0.834534 1.013127 0.157931 0.296 Uiso 0.55 1 calc R U P C 1
H80B H 0.788674 0.968369 0.212984 0.296 Uiso 0.55 1 calc R U P C 1
C81 C 1.1680(4) 0.8856(4) 0.2335(2) 0.0572(12) Uani 1 1 d . . . . .
C82 C 1.2237(5) 0.9037(4) 0.1888(3) 0.0718(17) Uani 1 1 d . . . . .
H82 H 1.295015 0.884235 0.188904 0.086 Uiso 1 1 calc R U . . .
C83 C 1.1838(7) 0.9491(5) 0.1422(3) 0.079(2) Uani 1 1 d . . . . .
C84 C 1.0904(7) 0.9931(5) 0.1353(3) 0.084(2) Uani 1 1 d . . . . .
H84A H 1.043671 0.996146 0.162792 0.101 Uiso 1 1 calc R U . . .
H84B H 1.070701 1.021264 0.102878 0.101 Uiso 1 1 calc R U . . .
C85 C 1.2240(5) 0.8371(4) 0.2782(2) 0.0606(13) Uani 1 1 d . . . . .
C86 C 1.1791(5) 0.7734(4) 0.3136(2) 0.0622(13) Uani 1 1 d . . . . .
H86 H 1.114004 0.762302 0.308783 0.075 Uiso 1 1 calc R U . . .
C87 C 1.2282(5) 0.7266(4) 0.3553(3) 0.0696(15) Uani 1 1 d . . . . .
H87 H 1.197381 0.682772 0.378413 0.084 Uiso 1 1 calc R U . . .
C88 C 1.3215(6) 0.7430(5) 0.3637(3) 0.0777(18) Uani 1 1 d . . . . .
H88 H 1.354009 0.711826 0.392862 0.093 Uiso 1 1 calc R U . . .
C89 C 1.3669(5) 0.8044(5) 0.3296(3) 0.081(2) Uani 1 1 d . . . . .
H89 H 1.431437 0.815364 0.335352 0.097 Uiso 1 1 calc R U . . .
C90 C 1.3200(5) 0.8514(5) 0.2866(3) 0.0769(18) Uani 1 1 d . . . . .
H90 H 1.353377 0.893062 0.263014 0.092 Uiso 1 1 calc R U . . .
C91 C 0.9889(4) 1.0511(3) 0.35750(19) 0.0510(11) Uani 1 1 d . . . . .
C92 C 0.8889(4) 1.0674(3) 0.3749(2) 0.0533(11) Uani 1 1 d . . . . .
H92 H 0.876994 1.061288 0.409242 0.064 Uiso 1 1 calc R U . . .
C93 C 0.7993(4) 1.0930(3) 0.3459(2) 0.0534(11) Uani 1 1 d . . . . .
C94 C 0.7984(5) 1.1042(4) 0.2965(2) 0.0622(14) Uani 1 1 d . . . . .
C95 C 0.7011(4) 1.1100(4) 0.3744(2) 0.0580(13) Uani 1 1 d . . . . .
C96 C 0.6350(5) 1.1846(4) 0.3589(3) 0.0714(16) Uani 1 1 d . . . . .
H96 H 0.651565 1.224699 0.328976 0.086 Uiso 1 1 calc R U . . .
C97 C 0.5445(6) 1.2020(6) 0.3863(4) 0.090(2) Uani 1 1 d . . . . .
H97 H 0.501083 1.254428 0.375558 0.109 Uiso 1 1 calc R U . . .
C98 C 0.5182(6) 1.1439(8) 0.4286(3) 0.101(3) Uani 1 1 d . . . . .
H98 H 0.455694 1.155128 0.446886 0.122 Uiso 1 1 calc R U . . .
C99 C 0.5817(6) 1.0698(7) 0.4446(3) 0.096(3) Uani 1 1 d . . . . .
H99 H 0.563428 1.030090 0.474355 0.116 Uiso 1 1 calc R U . . .
C100 C 0.6738(5) 1.0508(5) 0.4178(2) 0.0717(16) Uani 1 1 d . . . . .
H100 H 0.717030 0.998519 0.429086 0.086 Uiso 1 1 calc R U . . .
C101 C 1.0702(4) 1.0194(4) 0.3938(2) 0.0529(11) Uani 1 1 d . . . . .
C102 C 1.0645(5) 1.0430(4) 0.4376(2) 0.0632(14) Uani 1 1 d . . . . .
H102 H 1.006740 1.080288 0.445421 0.076 Uiso 1 1 calc R U . . .
C103 C 1.1418(5) 1.0129(5) 0.4697(3) 0.0745(17) Uani 1 1 d . . . . .
H103 H 1.136821 1.029500 0.499399 0.089 Uiso 1 1 calc R U . . .
C104 C 1.2264(5) 0.9586(5) 0.4586(3) 0.081(2) Uani 1 1 d . . . . .
H104 H 1.279667 0.938270 0.480536 0.098 Uiso 1 1 calc R U . . .
C105 C 1.2334(5) 0.9342(5) 0.4160(3) 0.0781(18) Uani 1 1 d . . . . .
H105 H 1.290598 0.895938 0.408630 0.094 Uiso 1 1 calc R U . . .
C106 C 1.1557(4) 0.9659(4) 0.3833(2) 0.0632(14) Uani 1 1 d . . . . .
H106 H 1.161882 0.950262 0.353278 0.076 Uiso 1 1 calc R U . . .
C107 C 0.4278(8) 0.5146(7) 0.3514(4) 0.113(3) Uani 1 1 d . . . . .
H10A H 0.362796 0.551054 0.356464 0.136 Uiso 1 1 calc R U . . .
H10B H 0.444696 0.523385 0.315625 0.136 Uiso 1 1 calc R U . . .
C108 C 0.5117(7) 0.5341(7) 0.3753(5) 0.114(3) Uani 1 1 d . . . . .
H10C H 0.504583 0.595412 0.372702 0.137 Uiso 1 1 calc R U . . .
H10D H 0.579635 0.515532 0.360676 0.137 Uiso 1 1 calc R U . . .
C109 C 0.4955(10) 0.4833(8) 0.4278(4) 0.128(4) Uani 1 1 d . . . . .
H10E H 0.444059 0.515005 0.446387 0.154 Uiso 1 1 calc R U . . .
H10F H 0.560061 0.467486 0.444596 0.154 Uiso 1 1 calc R U . . .
C110 C 0.4578(9) 0.4063(7) 0.4225(4) 0.121(3) Uani 1 1 d . . . . .
H11I H 0.514123 0.358098 0.426064 0.146 Uiso 1 1 calc R U . . .
H11J H 0.402633 0.389821 0.448079 0.146 Uiso 1 1 calc R U . . .
C114 C 1.182(3) 1.190(2) 0.3529(9) 0.106(4) Uiso 0.278(11) 1 d D . P D 1
H11K H 1.200716 1.127422 0.359270 0.127 Uiso 0.278(11) 1 calc R U P D 1
H11L H 1.112692 1.202330 0.367954 0.127 Uiso 0.278(11) 1 calc R U P D 1
O12 O 1.187(2) 1.2304(17) 0.3008(8) 0.095(2) Uiso 0.278(11) 1 d D . P D 1
C111 C 1.215(4) 1.313(2) 0.2961(12) 0.118(4) Uiso 0.278(11) 1 d D . P D 1
H11M H 1.169199 1.358811 0.275026 0.142 Uiso 0.278(11) 1 calc R U P D 1
H11N H 1.286732 1.316013 0.283463 0.142 Uiso 0.278(11) 1 calc R U P D 1
C112 C 1.198(3) 1.313(2) 0.3503(12) 0.116(4) Uiso 0.278(11) 1 d D . P D 1
H11O H 1.226750 1.359766 0.356619 0.140 Uiso 0.278(11) 1 calc R U P D 1
H11P H 1.125302 1.315819 0.361975 0.140 Uiso 0.278(11) 1 calc R U P D 1
C113 C 1.259(3) 1.227(2) 0.3730(19) 0.124(5) Uiso 0.278(11) 1 d D . P D 1
H11Q H 1.329766 1.217991 0.358117 0.149 Uiso 0.278(11) 1 calc R U P D 1
H11R H 1.258187 1.211003 0.409441 0.149 Uiso 0.278(11) 1 calc R U P D 1
C115 C 1.4393(15) 1.1319(13) 0.2244(7) 0.103(4) Uiso 0.543(13) 1 d . . P E 1
H11A H 1.468662 1.120239 0.193007 0.123 Uiso 0.543(13) 1 calc R U P E 1
H11B H 1.393374 1.186744 0.216809 0.123 Uiso 0.543(13) 1 calc R U P E 1
C116 C 1.5189(15) 1.1356(14) 0.2530(7) 0.107(4) Uiso 0.543(13) 1 d . . P E 1
H11C H 1.586393 1.118959 0.237275 0.128 Uiso 0.543(13) 1 calc R U P E 1
H11D H 1.515614 1.193848 0.256011 0.128 Uiso 0.543(13) 1 calc R U P E 1
C117 C 1.5049(14) 1.0804(12) 0.2986(7) 0.088(3) Uiso 0.543(13) 1 d . . P E 1
H11E H 1.493961 1.112332 0.323825 0.106 Uiso 0.543(13) 1 calc R U P E 1
H11F H 1.567600 1.038653 0.305765 0.106 Uiso 0.543(13) 1 calc R U P E 1
C118 C 1.4179(14) 1.0350(12) 0.3026(7) 0.089(3) Uiso 0.543(13) 1 d . . P E 1
H11G H 1.439821 0.972914 0.312361 0.107 Uiso 0.543(13) 1 calc R U P E 1
H11H H 1.364389 1.050025 0.327039 0.107 Uiso 0.543(13) 1 calc R U P E 1
C85A C 1.3448(10) 0.8788(6) 0.1026(3) 0.099(4) Uani 0.536(9) 1 d G U P F 1
H85A H 1.351172 0.833966 0.132045 0.119 Uiso 0.536(9) 1 calc R U P F 1
C86A C 1.4132(9) 0.8763(7) 0.0622(4) 0.117(5) Uani 0.536(9) 1 d G U P F 1
H86A H 1.466466 0.829702 0.063968 0.140 Uiso 0.536(9) 1 calc R U P F 1
C87A C 1.4039(9) 0.9419(8) 0.0191(3) 0.100(4) Uani 0.536(9) 1 d G U P F 1
H87A H 1.450669 0.940154 -0.008535 0.121 Uiso 0.536(9) 1 calc R U P F 1
C88A C 1.3260(10) 1.0100(7) 0.0165(3) 0.109(5) Uani 0.536(9) 1 d G U P F 1
H88A H 1.319580 1.054871 -0.012962 0.131 Uiso 0.536(9) 1 calc R U P F 1
C89A C 1.2575(8) 1.0126(6) 0.0569(4) 0.097(4) Uani 0.536(9) 1 d G U P F 1
H89A H 1.204286 1.059136 0.055114 0.117 Uiso 0.536(9) 1 calc R U P F 1
C90A C 1.2669(8) 0.9470(7) 0.1000(3) 0.093(3) Uani 0.536(9) 1 d G U P F 1
C85B C 1.3392(12) 0.9437(10) 0.0903(5) 0.119(5) Uani 0.464(9) 1 d G U P F 2
H85B H 1.371804 0.943515 0.118406 0.143 Uiso 0.464(9) 1 calc R U P F 2
C86B C 1.3966(10) 0.9414(11) 0.0465(6) 0.129(6) Uani 0.464(9) 1 d G U P F 2
H86B H 1.468529 0.939603 0.044802 0.154 Uiso 0.464(9) 1 calc R U P F 2
C87B C 1.3489(13) 0.9417(11) 0.0054(5) 0.133(6) Uani 0.464(9) 1 d G U P F 2
H87B H 1.388130 0.940107 -0.024498 0.160 Uiso 0.464(9) 1 calc R U P F 2
C88B C 1.2436(13) 0.9443(10) 0.0079(4) 0.124(5) Uani 0.464(9) 1 d G U P F 2
H88B H 1.211008 0.944521 -0.020196 0.148 Uiso 0.464(9) 1 calc R U P F 2
C89B C 1.1862(10) 0.9466(10) 0.0517(5) 0.122(5) Uani 0.464(9) 1 d G U P F 2
H89B H 1.114282 0.948434 0.053407 0.147 Uiso 0.464(9) 1 calc R U P F 2
C90B C 1.2339(12) 0.9463(9) 0.0928(4) 0.093(3) Uani 0.464(9) 1 d G U P F 2
C47A C 0.876(2) 0.711(2) 0.0909(15) 0.060(3) Uani 0.366(17) 1 d D . P A 2
C51A C 0.815(2) 0.817(2) 0.0156(10) 0.090(5) Uani 0.366(17) 1 d . U P A 2
H51A H 0.828550 0.857734 -0.014420 0.108 Uiso 0.366(17) 1 calc R U P A 2
C48A C 0.777(2) 0.6908(19) 0.0989(11) 0.073(3) Uani 0.366(17) 1 d D U P A 2
H48A H 0.763740 0.644421 0.125971 0.088 Uiso 0.366(17) 1 calc R U P A 2
C50A C 0.718(2) 0.794(2) 0.0274(10) 0.096(3) Uani 0.366(17) 1 d . U P A 2
H50A H 0.665408 0.820870 0.005693 0.115 Uiso 0.366(17) 1 calc R U P A 2
C52A C 0.894(2) 0.7799(17) 0.0471(11) 0.080(6) Uani 0.366(17) 1 d . U P A 2
H52A H 0.958212 0.799474 0.040070 0.096 Uiso 0.366(17) 1 calc R U P A 2
C49A C 0.698(2) 0.734(2) 0.0695(12) 0.096(6) Uani 0.366(17) 1 d . U P A 2
H49A H 0.630185 0.722590 0.078867 0.116 Uiso 0.366(17) 1 calc R U P A 2
C215 C 1.4530(17) 1.0867(17) 0.2166(8) 0.103(4) Uiso 0.457(13) 1 d . . P E 2
H21A H 1.428829 1.142720 0.194362 0.123 Uiso 0.457(13) 1 calc R U P E 2
H21B H 1.469756 1.044846 0.197028 0.123 Uiso 0.457(13) 1 calc R U P E 2
C218 C 1.4464(17) 1.0170(14) 0.2917(8) 0.089(3) Uiso 0.457(13) 1 d . . P E 2
H21C H 1.469968 0.959044 0.288312 0.107 Uiso 0.457(13) 1 calc R U P E 2
H21D H 1.407940 1.012342 0.324031 0.107 Uiso 0.457(13) 1 calc R U P E 2
C217 C 1.5326(17) 1.0586(14) 0.2896(8) 0.088(3) Uiso 0.457(13) 1 d . . P E 2
H21E H 1.517324 1.103235 0.307204 0.106 Uiso 0.457(13) 1 calc R U P E 2
H21F H 1.592831 1.018043 0.302992 0.106 Uiso 0.457(13) 1 calc R U P E 2
C216 C 1.5457(18) 1.0907(17) 0.2419(9) 0.107(4) Uiso 0.457(13) 1 d . . P E 2
H21G H 1.606995 1.058791 0.228937 0.128 Uiso 0.457(13) 1 calc R U P E 2
H21H H 1.556811 1.150387 0.234888 0.128 Uiso 0.457(13) 1 calc R U P E 2
C78A C 0.643(2) 0.9194(19) 0.1341(12) 0.125(8) Uiso 0.46 1 d . . P C 2
H78C H 0.630787 0.914309 0.101370 0.150 Uiso 0.46 1 calc R U P C 2
H78D H 0.576330 0.922955 0.153509 0.150 Uiso 0.46 1 calc R U P C 2
C77A C 0.7141(17) 0.8449(14) 0.1599(9) 0.094(5) Uiso 0.46 1 d . . P C 2
H77C H 0.732582 0.803355 0.140274 0.112 Uiso 0.46 1 calc R U P C 2
H77D H 0.683987 0.816673 0.192667 0.112 Uiso 0.46 1 calc R U P C 2
C79A C 0.6886(17) 0.9939(14) 0.1289(9) 0.098(6) Uiso 0.46 1 d . . P C 2
H79C H 0.639354 1.037476 0.140134 0.118 Uiso 0.46 1 calc R U P C 2
H79D H 0.711319 1.017984 0.094032 0.118 Uiso 0.46 1 calc R U P C 2
C80A C 0.7798(18) 0.9646(15) 0.1610(9) 0.092(5) Uiso 0.46 1 d . . P C 2
H80C H 0.836578 0.996540 0.145601 0.110 Uiso 0.46 1 calc R U P C 2
H80D H 0.760299 0.973892 0.193936 0.110 Uiso 0.46 1 calc R U P C 2
O12A O 1.1529(7) 1.2637(6) 0.3051(3) 0.095(2) Uiso 0.722(11) 1 d D . P D 2
C212 C 1.2558(13) 1.2976(8) 0.3529(5) 0.116(4) Uiso 0.722(11) 1 d D . P D 2
H21I H 1.220764 1.318783 0.380635 0.140 Uiso 0.722(11) 1 calc R U P D 2
H21J H 1.324309 1.315403 0.346092 0.140 Uiso 0.722(11) 1 calc R U P D 2
C211 C 1.1947(12) 1.3355(8) 0.3074(6) 0.118(4) Uiso 0.722(11) 1 d D . P D 2
H21K H 1.140617 1.382079 0.311841 0.142 Uiso 0.722(11) 1 calc R U P D 2
H21L H 1.239228 1.356349 0.277601 0.142 Uiso 0.722(11) 1 calc R U P D 2
C213 C 1.2666(15) 1.2011(9) 0.3669(6) 0.124(5) Uiso 0.722(11) 1 d D . P D 2
H21M H 1.338943 1.174756 0.369797 0.149 Uiso 0.722(11) 1 calc R U P D 2
H21N H 1.226975 1.178846 0.398198 0.149 Uiso 0.722(11) 1 calc R U P D 2
C214 C 1.2224(10) 1.1867(8) 0.3236(6) 0.106(4) Uiso 0.722(11) 1 d D . P D 2
H21O H 1.276850 1.177558 0.298094 0.127 Uiso 0.722(11) 1 calc R U P D 2
H21P H 1.185701 1.137017 0.334235 0.127 Uiso 0.722(11) 1 calc R U P D 2
C53A C 0.4927(9) 0.704(2) 0.2457(14) 0.149(5) Uani 0.49(3) 1 d D . P B 2
H53C H 0.496465 0.765159 0.236717 0.179 Uiso 0.49(3) 1 calc R U P B 2
H53D H 0.497612 0.680045 0.281703 0.179 Uiso 0.49(3) 1 calc R U P B 2
O14 O 1.035(4) 1.053(3) -0.0271(19) 0.117(19) Uiso 0.125 1 d D . P G -1
C120 C 1.080(3) 0.966(3) -0.0216(19) 0.075(15) Uiso 0.125 1 d D . P G -1
H12A H 1.134849 0.949223 0.001922 0.091 Uiso 0.125 1 calc R U P G -1
H12B H 1.108927 0.956415 -0.053527 0.091 Uiso 0.125 1 calc R U P G -1
C121 C 0.989(4) 0.920(2) -0.0013(19) 0.075(13) Uiso 0.125 1 d D . P G -1
H12C H 1.009460 0.858827 0.012895 0.090 Uiso 0.125 1 calc R U P G -1
H12D H 0.939105 0.929820 -0.026438 0.090 Uiso 0.125 1 calc R U P G -1
C122 C 0.949(4) 0.966(3) 0.0382(14) 0.09(2) Uiso 0.125 1 d D . P G -1
H12E H 0.880551 0.953299 0.052687 0.110 Uiso 0.125 1 calc R U P G -1
H12F H 0.996639 0.953097 0.064573 0.110 Uiso 0.125 1 calc R U P G -1
C123 C 0.945(4) 1.057(2) 0.0059(18) 0.064(12) Uiso 0.125 1 d D . P G -1
H12G H 0.882589 1.074997 -0.012356 0.077 Uiso 0.125 1 calc R U P G -1
H12H H 0.948078 1.096226 0.025861 0.077 Uiso 0.125 1 calc R U P G -1
H60A H 0.763(5) 0.814(4) 0.271(2) 0.053(16) Uiso 1 1 d . . . . .
H24A H 0.956(5) 0.442(4) 0.353(3) 0.070(19) Uiso 1 1 d . . . . .
H94A H 0.743(5) 1.119(4) 0.281(2) 0.062(18) Uiso 1 1 d . . . . .
H24B H 0.938(5) 0.452(4) 0.295(3) 0.069(19) Uiso 1 1 d . . . . .
H4A H 1.277(6) 0.310(5) 0.187(3) 0.08(2) Uiso 1 1 d . . . . .
H40A H 1.197(6) 0.550(4) 0.206(3) 0.08(2) Uiso 1 1 d . . . . .
H4B H 1.157(4) 0.312(4) 0.200(2) 0.050(15) Uiso 1 1 d . . . . .
H40B H 1.068(7) 0.567(5) 0.209(3) 0.10(3) Uiso 1 1 d . . . . .
H60B H 0.659(6) 0.851(5) 0.289(3) 0.09(2) Uiso 1 1 d . . . . .
H94B H 0.867(7) 1.105(6) 0.272(4) 0.12(3) 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
Cs1 O6 2.854(4) 1_545 ?
Cs1 O13 3.153(5) 1_545 ?
Cs1 O1 3.176(4) . ?
Cs1 O5 3.249(4) 1_545 ?
Cs1 C81 3.272(6) 1_545 ?
Cs1 C1 3.364(5) . ?
Cs1 C82 3.449(7) 1_545 ?
Cs1 C2 3.469(6) . ?
Cs1 C3 3.501(6) . ?
Cs1 C84 3.591(7) 1_545 ?
Cs1 C4 3.648(7) . ?
Cs1 C83 3.682(7) 1_545 ?
Cs2 O1 2.869(4) . ?
Cs2 O12A 2.935(9) 1_545 ?
Cs2 O2 3.111(4) . ?
Cs2 O6 3.163(4) 1_545 ?
Cs2 C21 3.257(5) . ?
Cs2 O12 3.27(3) 1_545 ?
Cs2 C94 3.351(7) 1_545 ?
Cs2 C91 3.373(5) 1_545 ?
Cs2 C22 3.412(5) . ?
Cs2 C93 3.463(5) 1_545 ?
Cs2 C24 3.475(6) . ?
Cs2 C92 3.479(6) 1_545 ?
Cs2 H24B 3.32(7) . ?
Cs3 O2 2.940(4) . ?
Cs3 O7 3.065(6) . ?
Cs3 O1 3.074(4) . ?
Cs3 O3 3.189(4) . ?
Cs3 C37 3.246(6) . ?
Cs3 C1 3.350(5) . ?
Cs3 C38 3.448(6) . ?
Cs3 C40 3.615(7) . ?
Cs3 C39 3.643(6) . ?
Cs3 C4 3.813(7) . ?
Cs3 C17 3.825(11) . ?
Cs3 C2 3.826(6) . ?
Cs3 H4B 3.28(6) . ?
Cs3 H40B 3.34(9) . ?
Cs4 O3 2.885(4) . ?
Cs4 O9 3.050(6) . ?
Cs4 O4 3.146(4) . ?
Cs4 O2 3.187(4) . ?
Cs4 C57 3.364(5) . ?
Cs4 C24 3.428(7) . ?
Cs4 C21 3.432(5) . ?
Cs4 C23 3.574(6) . ?
Cs4 C22 3.587(6) . ?
Cs4 C58 3.630(5) . ?
Cs4 C60 3.699(7) . ?
Cs4 C59 3.796(6) . ?
Cs4 H60A 3.37(6) . ?
Cs4 H24B 3.12(7) . ?
Cs5 O4 2.894(4) . ?
Cs5 O5 3.060(4) . ?
Cs5 O10 3.089(8) . ?
Cs5 O3 3.184(4) . ?
Cs5 C37 3.344(5) . ?
Cs5 C81 3.353(6) . ?
Cs5 C38 3.509(6) . ?
Cs5 C84 3.598(7) . ?
Cs5 C82 3.612(7) . ?
Cs5 C39 3.620(6) . ?
Cs5 C40 3.623(7) . ?
Cs5 C83 3.637(7) . ?
Cs5 H40B 3.46(8) . ?
Cs6 O5 2.947(4) . ?
Cs6 O6 3.123(4) . ?
Cs6 O11 3.182(7) . ?
Cs6 C91 3.278(5) . ?
Cs6 O4 3.314(4) . ?
Cs6 C57 3.411(5) . ?
Cs6 C58 3.492(6) . ?
Cs6 C92 3.499(5) . ?
Cs6 C59 3.527(6) . ?
Cs6 C60 3.530(7) . ?
Cs6 C94 3.564(7) . ?
Cs6 C93 3.638(5) . ?
Cs6 H60A 3.45(6) . ?
Cs6 H94B 3.46(9) . ?
O1 C1 1.294(6) . ?
O2 C21 1.287(6) . ?
O3 C37 1.276(7) . ?
O4 C57 1.276(7) . ?
O5 C81 1.275(7) . ?
O6 C91 1.288(6) . ?
O7 C17 1.419(12) . ?
O7 C20 1.432(11) . ?
O8 C107 1.409(12) . ?
O8 C110 1.422(11) . ?
O9 C56 1.425(8) . ?
O9 C53A 1.437(10) . ?
O9 C53 1.450(9) . ?
O10 C80A 1.30(2) . ?
O10 C77 1.32(4) . ?
O10 C77A 1.54(2) . ?
O10 C80 1.60(5) . ?
O11 C73 1.399(13) . ?
O11 C76 1.417(13) . ?
O13 C215 1.36(2) . ?
O13 C218 1.43(2) . ?
O13 C118 1.456(18) . ?
O13 C115 1.50(2) . ?
C1 C2 1.379(8) . ?
C1 C11 1.495(8) . ?
C2 C3 1.442(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.333(8) . ?
C3 C5 1.485(8) . ?
C4 H4A 0.92(8) . ?
C4 H4B 0.99(6) . ?
C5 C6 1.384(8) . ?
C5 C10 1.414(9) . ?
C6 C7 1.397(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.385(12) . ?
C7 H7 0.9500 . ?
C8 C9 1.382(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.382(9) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.378(8) . ?
C11 C12 1.388(9) . ?
C12 C13 1.379(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.351(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.357(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.407(10) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.528(13) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.518(14) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.470(13) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.379(8) . ?
C21 C31 1.505(7) . ?
C22 C23 1.445(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.347(8) . ?
C23 C25 1.497(8) . ?
C24 H24A 0.91(7) . ?
C24 H24B 1.00(7) . ?
C25 C30 1.370(10) . ?
C25 C26 1.416(10) . ?
C26 C27 1.383(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.324(15) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(16) . ?
C28 H28 0.9500 . ?
C29 C30 1.439(15) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.377(9) . ?
C31 C32 1.393(8) . ?
C32 C33 1.375(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.367(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.359(12) . ?
C34 H34 0.9500 . ?
C35 C36 1.379(10) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.382(8) . ?
C37 C47A 1.51(4) . ?
C37 C47 1.52(2) . ?
C38 C39 1.451(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.352(8) . ?
C39 C41 1.501(8) . ?
C40 H40A 0.97(8) . ?
C40 H40B 1.04(9) . ?
C41 C42 1.392(10) . ?
C41 C46 1.392(10) . ?
C42 C43 1.395(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.367(12) . ?
C43 H43 0.9500 . ?
C44 C45 1.373(13) . ?
C44 H44 0.9500 . ?
C45 C46 1.391(11) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.38(2) . ?
C47 C48 1.394(9) . ?
C48 C49 1.42(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.34(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.40(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.403(19) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.544(10) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.507(9) . ?
C54 C53A 1.524(10) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.497(9) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.395(8) . ?
C57 C67 1.506(8) . ?
C58 C59 1.451(8) . ?
C58 H58 0.9500 . ?
C59 C60 1.340(9) . ?
C59 C61 1.497(8) . ?
C60 H60A 0.88(6) . ?
C60 H60B 0.90(8) . ?
C61 C66 1.391(9) . ?
C61 C62 1.392(9) . ?
C62 C63 1.371(10) . ?
C62 H62 0.9500 . ?
C63 C64 1.368(13) . ?
C63 H63 0.9500 . ?
C64 C65 1.394(12) . ?
C64 H64 0.9500 . ?
C65 C66 1.376(10) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.384(8) . ?
C67 C68 1.398(9) . ?
C68 C69 1.382(9) . ?
C68 H68 0.9500 . ?
C69 C70 1.366(11) . ?
C69 H69 0.9500 . ?
C70 C71 1.361(11) . ?
C70 H70 0.9500 . ?
C71 C72 1.387(9) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.481(13) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.522(15) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.496(14) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.57(5) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.41(5) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.62(6) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.379(8) . ?
C81 C85 1.496(9) . ?
C82 C83 1.433(11) . ?
C82 H82 0.9500 . ?
C83 C84 1.335(11) . ?
C83 C90B 1.494(12) . ?
C83 C90A 1.542(10) . ?
C84 H84A 0.9500 . ?
C84 H84B 0.9500 . ?
C85 C90 1.399(9) . ?
C85 C86 1.404(9) . ?
C86 C87 1.383(9) . ?
C86 H86 0.9500 . ?
C87 C88 1.377(10) . ?
C87 H87 0.9500 . ?
C88 C89 1.366(11) . ?
C88 H88 0.9500 . ?
C89 C90 1.398(11) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C91 C92 1.377(8) . ?
C91 C101 1.502(7) . ?
C92 C93 1.459(7) . ?
C92 H92 0.9500 . ?
C93 C94 1.361(8) . ?
C93 C95 1.489(8) . ?
C94 H94A 0.87(7) . ?
C94 H94B 1.09(10) . ?
C95 C96 1.382(9) . ?
C95 C100 1.398(9) . ?
C96 C97 1.394(10) . ?
C96 H96 0.9500 . ?
C97 C98 1.367(13) . ?
C97 H97 0.9500 . ?
C98 C99 1.360(14) . ?
C98 H98 0.9500 . ?
C99 C100 1.407(10) . ?
C99 H99 0.9500 . ?
C100 H100 0.9500 . ?
C101 C106 1.380(8) . ?
C101 C102 1.396(8) . ?
C102 C103 1.385(9) . ?
C102 H102 0.9500 . ?
C103 C104 1.385(10) . ?
C103 H103 0.9500 . ?
C104 C105 1.371(11) . ?
C104 H104 0.9500 . ?
C105 C106 1.400(9) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 C108 1.495(13) . ?
C107 H10A 0.9900 . ?
C107 H10B 0.9900 . ?
C108 C109 1.503(16) . ?
C108 H10C 0.9900 . ?
C108 H10D 0.9900 . ?
C109 C110 1.504(15) . ?
C109 H10E 0.9900 . ?
C109 H10F 0.9900 . ?
C110 H11I 0.9900 . ?
C110 H11J 0.9900 . ?
C114 O12 1.440(10) . ?
C114 C113 1.524(10) . ?
C114 H11K 0.9900 . ?
C114 H11L 0.9900 . ?
O12 C111 1.443(10) . ?
C111 C112 1.530(10) . ?
C111 H11M 0.9900 . ?
C111 H11N 0.9900 . ?
C112 C113 1.525(10) . ?
C112 H11O 0.9900 . ?
C112 H11P 0.9900 . ?
C113 H11Q 0.9900 . ?
C113 H11R 0.9900 . ?
C115 C116 1.43(3) . ?
C115 H11A 0.9900 . ?
C115 H11B 0.9900 . ?
C116 C117 1.37(3) . ?
C116 H11C 0.9900 . ?
C116 H11D 0.9900 . ?
C117 C118 1.47(2) . ?
C117 H11E 0.9900 . ?
C117 H11F 0.9900 . ?
C118 H11G 0.9900 . ?
C118 H11H 0.9900 . ?
C85A C86A 1.3900 . ?
C85A C90A 1.3900 . ?
C85A H85A 0.9500 . ?
C86A C87A 1.3900 . ?
C86A H86A 0.9500 . ?
C87A C88A 1.3900 . ?
C87A H87A 0.9500 . ?
C88A C89A 1.3900 . ?
C88A H88A 0.9500 . ?
C89A C90A 1.3900 . ?
C89A H89A 0.9500 . ?
C85B C86B 1.3900 . ?
C85B C90B 1.3900 . ?
C85B H85B 0.9500 . ?
C86B C87B 1.3900 . ?
C86B H86B 0.9500 . ?
C87B C88B 1.3900 . ?
C87B H87B 0.9500 . ?
C88B C89B 1.3900 . ?
C88B H88B 0.9500 . ?
C89B C90B 1.3900 . ?
C89B H89B 0.9500 . ?
C47A C48A 1.392(10) . ?
C47A C52A 1.46(4) . ?
C51A C50A 1.39(4) . ?
C51A C52A 1.39(4) . ?
C51A H51A 0.9500 . ?
C48A C49A 1.39(4) . ?
C48A H48A 0.9500 . ?
C50A C49A 1.36(4) . ?
C50A H50A 0.9500 . ?
C52A H52A 0.9500 . ?
C49A H49A 0.9500 . ?
C215 C216 1.52(3) . ?
C215 H21A 0.9900 . ?
C215 H21B 0.9900 . ?
C218 C217 1.43(3) . ?
C218 H21C 0.9900 . ?
C218 H21D 0.9900 . ?
C217 C216 1.31(3) . ?
C217 H21E 0.9900 . ?
C217 H21F 0.9900 . ?
C216 H21G 0.9900 . ?
C216 H21H 0.9900 . ?
C78A C79A 1.44(4) . ?
C78A C77A 1.49(4) . ?
C78A H78C 0.9900 . ?
C78A H78D 0.9900 . ?
C77A H77C 0.9900 . ?
C77A H77D 0.9900 . ?
C79A C80A 1.53(3) . ?
C79A H79C 0.9900 . ?
C79A H79D 0.9900 . ?
C80A H80C 0.9900 . ?
C80A H80D 0.9900 . ?
O12A C211 1.423(9) . ?
O12A C214 1.447(9) . ?
C212 C211 1.525(9) . ?
C212 C213 1.527(9) . ?
C212 H21I 0.9900 . ?
C212 H21J 0.9900 . ?
C211 H21K 0.9900 . ?
C211 H21L 0.9900 . ?
C213 C214 1.515(9) . ?
C213 H21M 0.9900 . ?
C213 H21N 0.9900 . ?
C214 H21O 0.9900 . ?
C214 H21P 0.9900 . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
O14 C123 1.434(10) . ?
O14 C120 1.434(10) . ?
C120 C121 1.524(10) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C121 C122 1.526(10) . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
C122 C123 1.522(10) . ?
C122 H12E 0.9900 . ?
C122 H12F 0.9900 . ?
C123 H12G 0.9900 . ?
C123 H12H 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
O6 Cs1 O13 110.49(15) 1_545 1_545 ?
O6 Cs1 O1 85.64(10) 1_545 . ?
O13 Cs1 O1 127.52(14) 1_545 . ?
O6 Cs1 O5 71.25(10) 1_545 1_545 ?
O13 Cs1 O5 112.13(14) 1_545 1_545 ?
O1 Cs1 O5 120.33(10) . 1_545 ?
O6 Cs1 C81 86.68(12) 1_545 1_545 ?
O13 Cs1 C81 91.65(16) 1_545 1_545 ?
O1 Cs1 C81 140.19(13) . 1_545 ?
O5 Cs1 C81 22.54(12) 1_545 1_545 ?
O6 Cs1 C1 104.76(12) 1_545 . ?
O13 Cs1 C1 127.73(15) 1_545 . ?
O1 Cs1 C1 22.59(11) . . ?
O5 Cs1 C1 115.12(12) 1_545 . ?
C81 Cs1 C1 128.27(14) 1_545 . ?
O6 Cs1 C82 110.02(13) 1_545 1_545 ?
O13 Cs1 C82 85.90(18) 1_545 1_545 ?
O1 Cs1 C82 136.50(15) . 1_545 ?
O5 Cs1 C82 41.19(13) 1_545 1_545 ?
C81 Cs1 C82 23.48(14) 1_545 1_545 ?
C1 Cs1 C82 116.67(15) . 1_545 ?
O6 Cs1 C2 126.93(12) 1_545 . ?
O13 Cs1 C2 107.45(15) 1_545 . ?
O1 Cs1 C2 41.49(11) . . ?
O5 Cs1 C2 124.66(12) 1_545 . ?
C81 Cs1 C2 127.89(14) 1_545 . ?
C1 Cs1 C2 23.22(13) . . ?
C82 Cs1 C2 108.39(15) 1_545 . ?
O6 Cs1 C3 132.86(12) 1_545 . ?
O13 Cs1 C3 84.94(15) 1_545 . ?
O1 Cs1 C3 52.74(11) . . ?
O5 Cs1 C3 145.11(12) 1_545 . ?
C81 Cs1 C3 138.78(14) 1_545 . ?
C1 Cs1 C3 43.02(13) . . ?
C82 Cs1 C3 115.47(14) 1_545 . ?
C2 Cs1 C3 23.87(13) . . ?
O6 Cs1 C84 112.32(15) 1_545 1_545 ?
O13 Cs1 C84 120.2(2) 1_545 1_545 ?
O1 Cs1 C84 95.61(16) . 1_545 ?
O5 Cs1 C84 50.37(13) 1_545 1_545 ?
C81 Cs1 C84 52.26(16) 1_545 1_545 ?
C1 Cs1 C84 77.35(16) . 1_545 ?
C82 Cs1 C84 40.96(19) 1_545 1_545 ?
C2 Cs1 C84 76.75(15) . 1_545 ?
C3 Cs1 C84 94.77(15) . 1_545 ?
O6 Cs1 C4 116.17(13) 1_545 . ?
O13 Cs1 C4 77.92(16) 1_545 . ?
O1 Cs1 C4 51.08(13) . . ?
O5 Cs1 C4 165.43(12) 1_545 . ?
C81 Cs1 C4 156.95(15) 1_545 . ?
C1 Cs1 C4 51.90(14) . . ?
C82 Cs1 C4 133.81(15) 1_545 . ?
C2 Cs1 C4 40.78(14) . . ?
C3 Cs1 C4 21.36(14) . . ?
C84 Cs1 C4 115.82(16) 1_545 . ?
O6 Cs1 C83 120.89(14) 1_545 1_545 ?
O13 Cs1 C83 99.6(2) 1_545 1_545 ?
O1 Cs1 C83 114.39(15) . 1_545 ?
O5 Cs1 C83 50.27(13) 1_545 1_545 ?
C81 Cs1 C83 41.70(15) 1_545 1_545 ?
C1 Cs1 C83 93.83(16) . 1_545 ?
C82 Cs1 C83 22.88(17) 1_545 1_545 ?
C2 Cs1 C83 86.76(15) . 1_545 ?
C3 Cs1 C83 98.37(14) . 1_545 ?
C84 Cs1 C83 21.11(18) 1_545 1_545 ?
C4 Cs1 C83 119.26(15) . 1_545 ?
O1 Cs2 O12A 88.1(2) . 1_545 ?
O1 Cs2 O2 80.59(11) . . ?
O12A Cs2 O2 110.42(19) 1_545 . ?
O1 Cs2 O6 85.62(10) . 1_545 ?
O2 Cs2 O6 159.46(10) . 1_545 ?
O1 Cs2 C21 97.11(13) . . ?
O12A Cs2 C21 127.3(2) 1_545 . ?
O2 Cs2 C21 23.16(12) . . ?
O6 Cs2 C21 148.48(12) 1_545 . ?
O1 Cs2 O12 82.9(4) . 1_545 ?
O2 Cs2 O12 118.8(4) . 1_545 ?
O6 Cs2 O12 74.1(5) 1_545 1_545 ?
C21 Cs2 O12 137.5(5) . 1_545 ?
O1 Cs2 C94 90.81(14) . 1_545 ?
O2 Cs2 C94 111.03(13) . 1_545 ?
O6 Cs2 C94 53.74(13) 1_545 1_545 ?
C21 Cs2 C94 94.75(14) . 1_545 ?
O12 Cs2 C94 127.8(5) 1_545 1_545 ?
O1 Cs2 C91 108.05(12) . 1_545 ?
O2 Cs2 C91 162.38(12) . 1_545 ?
O6 Cs2 C91 22.43(11) 1_545 1_545 ?
C21 Cs2 C91 139.52(14) . 1_545 ?
O12 Cs2 C91 78.1(4) 1_545 1_545 ?
C94 Cs2 C91 54.77(14) 1_545 1_545 ?
O1 Cs2 C22 120.66(12) . . ?
O12A Cs2 C22 120.0(2) 1_545 . ?
O2 Cs2 C22 42.01(12) . . ?
O6 Cs2 C22 142.48(12) 1_545 . ?
C21 Cs2 C22 23.73(13) . . ?
O12 Cs2 C22 131.0(5) 1_545 . ?
C94 Cs2 C22 96.49(14) 1_545 . ?
C91 Cs2 C22 123.88(13) 1_545 . ?
O1 Cs2 C93 112.85(12) . 1_545 ?
O2 Cs2 C93 119.20(11) . 1_545 ?
O6 Cs2 C93 53.26(11) 1_545 1_545 ?
C21 Cs2 C93 97.74(13) . 1_545 ?
O12 Cs2 C93 121.6(4) 1_545 1_545 ?
C94 Cs2 C93 22.97(14) 1_545 1_545 ?
C91 Cs2 C93 43.51(13) 1_545 1_545 ?
C22 Cs2 C93 90.15(13) . 1_545 ?
O1 Cs2 C24 120.51(14) . . ?
O12A Cs2 C24 77.5(2) 1_545 . ?
O2 Cs2 C24 53.28(13) . . ?
O6 Cs2 C24 146.93(13) 1_545 . ?
C21 Cs2 C24 54.80(14) . . ?
O12 Cs2 C24 88.5(5) 1_545 . ?
C94 Cs2 C24 136.32(15) 1_545 . ?
C91 Cs2 C24 127.43(14) 1_545 . ?
C22 Cs2 C24 42.62(13) . . ?
C93 Cs2 C24 121.34(14) 1_545 . ?
O1 Cs2 C92 121.54(12) . 1_545 ?
O2 Cs2 C92 139.50(11) . 1_545 ?
O6 Cs2 C92 41.27(11) 1_545 1_545 ?
C21 Cs2 C92 116.44(13) . 1_545 ?
O12 Cs2 C92 98.7(4) 1_545 1_545 ?
C94 Cs2 C92 43.24(14) 1_545 1_545 ?
C91 Cs2 C92 23.12(13) 1_545 1_545 ?
C22 Cs2 C92 101.93(13) . 1_545 ?
C93 Cs2 C92 24.26(12) 1_545 1_545 ?
C24 Cs2 C92 117.95(14) . 1_545 ?
O1 Cs2 H24B 103.8(12) . . ?
O12A Cs2 H24B 75.1(11) 1_545 . ?
O2 Cs2 H24B 43.4(12) . . ?
O6 Cs2 H24B 156.7(12) 1_545 . ?
C21 Cs2 H24B 52.7(11) . . ?
O12 Cs2 H24B 85.8(12) 1_545 . ?
C94 Cs2 H24B 145.2(12) 1_545 . ?
C91 Cs2 H24B 142.0(12) 1_545 . ?
C22 Cs2 H24B 48.9(12) . . ?
C93 Cs2 H24B 135.8(12) 1_545 . ?
C24 Cs2 H24B 16.7(12) . . ?
C92 Cs2 H24B 134.7(12) 1_545 . ?
O2 Cs3 O7 115.91(16) . . ?
O2 Cs3 O1 80.12(10) . . ?
O7 Cs3 O1 106.45(17) . . ?
O2 Cs3 O3 73.53(10) . . ?
O7 Cs3 O3 100.95(17) . . ?
O1 Cs3 O3 148.20(10) . . ?
O2 Cs3 C37 95.10(13) . . ?
O7 Cs3 C37 84.88(18) . . ?
O1 Cs3 C37 168.66(12) . . ?
O3 Cs3 C37 22.85(12) . . ?
O2 Cs3 C1 100.19(12) . . ?
O7 Cs3 C1 88.13(18) . . ?
O1 Cs3 C1 22.72(11) . . ?
O3 Cs3 C1 170.53(12) . . ?
C37 Cs3 C1 164.70(14) . . ?
O2 Cs3 C38 114.36(12) . . ?
O7 Cs3 C38 88.58(17) . . ?
O1 Cs3 C38 152.53(12) . . ?
O3 Cs3 C38 41.33(12) . . ?
C37 Cs3 C38 23.58(14) . . ?
C1 Cs3 C38 142.90(14) . . ?
O2 Cs3 C40 96.50(13) . . ?
O7 Cs3 C40 129.32(17) . . ?
O1 Cs3 C40 117.20(13) . . ?
O3 Cs3 C40 50.48(14) . . ?
C37 Cs3 C40 52.79(15) . . ?
C1 Cs3 C40 124.89(15) . . ?
C38 Cs3 C40 41.33(14) . . ?
O2 Cs3 C39 113.77(12) . . ?
O7 Cs3 C39 108.33(17) . . ?
O1 Cs3 C39 130.28(12) . . ?
O3 Cs3 C39 51.07(12) . . ?
C37 Cs3 C39 42.60(14) . . ?
C1 Cs3 C39 128.60(14) . . ?
C38 Cs3 C39 23.40(13) . . ?
C40 Cs3 C39 21.47(13) . . ?
O2 Cs3 C4 109.49(13) . . ?
O7 Cs3 C4 122.90(19) . . ?
O1 Cs3 C4 49.73(13) . . ?
O3 Cs3 C4 124.31(12) . . ?
C37 Cs3 C4 124.03(15) . . ?
C1 Cs3 C4 50.41(14) . . ?
C38 Cs3 C4 102.80(14) . . ?
C40 Cs3 C4 74.49(15) . . ?
C39 Cs3 C4 81.46(14) . . ?
O2 Cs3 C17 97.60(18) . . ?
O7 Cs3 C17 20.2(2) . . ?
O1 Cs3 C17 95.9(2) . . ?
O3 Cs3 C17 104.8(2) . . ?
C37 Cs3 C17 94.9(2) . . ?
C1 Cs3 C17 82.8(2) . . ?
C38 Cs3 C17 104.5(2) . . ?
C40 Cs3 C17 145.7(2) . . ?
C39 Cs3 C17 126.37(19) . . ?
C4 Cs3 C17 128.5(2) . . ?
O2 Cs3 C2 118.37(12) . . ?
O7 Cs3 C2 88.87(18) . . ?
O1 Cs3 C2 38.25(11) . . ?
O3 Cs3 C2 159.49(11) . . ?
C37 Cs3 C2 145.02(13) . . ?
C1 Cs3 C2 20.83(13) . . ?
C38 Cs3 C2 122.17(13) . . ?
C40 Cs3 C2 109.58(14) . . ?
C39 Cs3 C2 108.82(13) . . ?
C4 Cs3 C2 37.97(12) . . ?
C17 Cs3 C2 90.7(2) . . ?
O2 Cs3 H4B 96.0(11) . . ?
O7 Cs3 H4B 133.6(10) . . ?
O1 Cs3 H4B 44.5(10) . . ?
O3 Cs3 H4B 120.7(10) . . ?
C37 Cs3 H4B 126.8(10) . . ?
C1 Cs3 H4B 52.0(10) . . ?
C38 Cs3 H4B 108.8(10) . . ?
C40 Cs3 H4B 74.3(10) . . ?
C39 Cs3 H4B 85.8(10) . . ?
C4 Cs3 H4B 13.5(10) . . ?
C17 Cs3 H4B 134.5(10) . . ?
C2 Cs3 H4B 45.2(10) . . ?
O2 Cs3 H40B 80.5(15) . . ?
O7 Cs3 H40B 135.0(14) . . ?
O1 Cs3 H40B 117.8(14) . . ?
O3 Cs3 H40B 40.8(14) . . ?
C37 Cs3 H40B 50.9(14) . . ?
C1 Cs3 H40B 132.1(14) . . ?
C38 Cs3 H40B 48.0(15) . . ?
C40 Cs3 H40B 16.5(15) . . ?
C39 Cs3 H40B 34.5(15) . . ?
C4 Cs3 H40B 83.8(15) . . ?
C17 Cs3 H40B 145.0(14) . . ?
C2 Cs3 H40B 121.3(15) . . ?
H4B Cs3 H40B 80.1(18) . . ?
O3 Cs4 O9 103.85(19) . . ?
O3 Cs4 O4 80.10(11) . . ?
O9 Cs4 O4 132.21(17) . . ?
O3 Cs4 O2 74.26(11) . . ?
O9 Cs4 O2 95.22(16) . . ?
O4 Cs4 O2 130.43(10) . . ?
O3 Cs4 C57 99.09(12) . . ?
O9 Cs4 C57 136.69(17) . . ?
O4 Cs4 C57 22.29(12) . . ?
O2 Cs4 C57 126.42(12) . . ?
O3 Cs4 C24 97.12(14) . . ?
O9 Cs4 C24 135.2(2) . . ?
O4 Cs4 C24 89.86(12) . . ?
O2 Cs4 C24 53.22(12) . . ?
C57 Cs4 C24 76.00(14) . . ?
O3 Cs4 C21 95.57(12) . . ?
O9 Cs4 C21 84.79(18) . . ?
O4 Cs4 C21 142.86(12) . . ?
O2 Cs4 C21 22.02(11) . . ?
C57 Cs4 C21 129.03(13) . . ?
C24 Cs4 C21 53.80(13) . . ?
O3 Cs4 C23 114.22(12) . . ?
O9 Cs4 C23 114.7(2) . . ?
O4 Cs4 C23 105.95(11) . . ?
O2 Cs4 C23 51.95(11) . . ?
C57 Cs4 C23 87.56(13) . . ?
C24 Cs4 C23 22.05(13) . . ?
C21 Cs4 C23 42.35(13) . . ?
O3 Cs4 C22 113.53(12) . . ?
O9 Cs4 C22 93.48(19) . . ?
O4 Cs4 C22 129.24(11) . . ?
O2 Cs4 C22 40.14(11) . . ?
C57 Cs4 C22 110.28(13) . . ?
C24 Cs4 C22 41.74(13) . . ?
C21 Cs4 C22 22.53(13) . . ?
C23 Cs4 C22 23.29(12) . . ?
O3 Cs4 C58 119.90(12) . . ?
O9 Cs4 C58 117.44(16) . . ?
O4 Cs4 C58 39.86(12) . . ?
O2 Cs4 C58 136.34(11) . . ?
C57 Cs4 C58 22.60(13) . . ?
C24 Cs4 C58 83.26(14) . . ?
C21 Cs4 C58 128.08(13) . . ?
C23 Cs4 C58 86.78(12) . . ?
C22 Cs4 C58 105.76(13) . . ?
O3 Cs4 C60 110.26(15) . . ?
O9 Cs4 C60 85.73(17) . . ?
O4 Cs4 C60 50.14(14) . . ?
O2 Cs4 C60 175.04(13) . . ?
C57 Cs4 C60 51.73(14) . . ?
C24 Cs4 C60 123.17(14) . . ?
C21 Cs4 C60 153.94(15) . . ?
C23 Cs4 C60 123.28(14) . . ?
C22 Cs4 C60 134.99(14) . . ?
C58 Cs4 C60 39.91(13) . . ?
O3 Cs4 C59 124.23(12) . . ?
O9 Cs4 C59 96.19(16) . . ?
O4 Cs4 C59 49.52(11) . . ?
O2 Cs4 C59 154.72(12) . . ?
C57 Cs4 C59 41.03(13) . . ?
C24 Cs4 C59 103.97(14) . . ?
C21 Cs4 C59 138.19(13) . . ?
C23 Cs4 C59 102.77(12) . . ?
C22 Cs4 C59 116.52(13) . . ?
C58 Cs4 C59 22.39(12) . . ?
C60 Cs4 C59 20.55(14) . . ?
O3 Cs4 H60A 97.0(11) . . ?
O9 Cs4 H60A 89.6(10) . . ?
O4 Cs4 H60A 43.2(10) . . ?
O2 Cs4 H60A 170.8(11) . . ?
C57 Cs4 H60A 51.1(10) . . ?
C24 Cs4 H60A 126.7(10) . . ?
C21 Cs4 H60A 167.1(11) . . ?
C23 Cs4 H60A 132.3(10) . . ?
C22 Cs4 H60A 147.4(11) . . ?
C58 Cs4 H60A 45.7(10) . . ?
C60 Cs4 H60A 13.3(11) . . ?
C59 Cs4 H60A 31.0(11) . . ?
O3 Cs4 H24B 80.8(13) . . ?
O9 Cs4 H24B 137.3(12) . . ?
O4 Cs4 H24B 90.4(12) . . ?
O2 Cs4 H24B 44.4(12) . . ?
C57 Cs4 H24B 82.1(12) . . ?
C24 Cs4 H24B 16.7(13) . . ?
C21 Cs4 H24B 52.6(12) . . ?
C23 Cs4 H24B 35.2(13) . . ?
C22 Cs4 H24B 48.5(12) . . ?
C58 Cs4 H24B 94.4(13) . . ?
C60 Cs4 H24B 133.2(13) . . ?
C59 Cs4 H24B 116.4(13) . . ?
H60A Cs4 H24B 132.5(16) . . ?
O4 Cs5 O5 77.83(11) . . ?
O4 Cs5 O10 83.2(2) . . ?
O5 Cs5 O10 93.1(2) . . ?
O4 Cs5 O3 79.32(10) . . ?
O5 Cs5 O3 157.04(10) . . ?
O10 Cs5 O3 82.1(2) . . ?
O4 Cs5 C37 101.58(13) . . ?
O5 Cs5 C37 175.75(13) . . ?
O10 Cs5 C37 82.7(2) . . ?
O3 Cs5 C37 22.37(12) . . ?
O4 Cs5 C81 89.51(13) . . ?
O5 Cs5 C81 22.34(12) . . ?
O10 Cs5 C81 113.6(2) . . ?
O3 Cs5 C81 159.71(13) . . ?
C37 Cs5 C81 161.52(14) . . ?
O4 Cs5 C38 117.01(13) . . ?
O5 Cs5 C38 160.18(12) . . ?
O10 Cs5 C38 101.4(2) . . ?
O3 Cs5 C38 40.83(12) . . ?
C37 Cs5 C38 23.10(14) . . ?
C81 Cs5 C38 138.54(14) . . ?
O4 Cs5 C84 125.28(15) . . ?
O5 Cs5 C84 51.38(14) . . ?
O10 Cs5 C84 81.0(3) . . ?
O3 Cs5 C84 147.76(14) . . ?
C37 Cs5 C84 127.46(15) . . ?
C81 Cs5 C84 51.64(16) . . ?
C38 Cs5 C84 117.38(16) . . ?
O4 Cs5 C82 111.71(14) . . ?
O5 Cs5 C82 40.43(12) . . ?
O10 Cs5 C82 117.7(2) . . ?
O3 Cs5 C82 157.62(13) . . ?
C37 Cs5 C82 142.22(15) . . ?
C81 Cs5 C82 22.44(14) . . ?
C38 Cs5 C82 119.83(15) . . ?
C84 Cs5 C82 40.01(18) . . ?
O4 Cs5 C39 111.12(12) . . ?
O5 Cs5 C39 141.80(12) . . ?
O10 Cs5 C39 124.3(2) . . ?
O3 Cs5 C39 51.34(12) . . ?
C37 Cs5 C39 42.37(14) . . ?
C81 Cs5 C39 119.77(13) . . ?
C38 Cs5 C39 23.41(13) . . ?
C84 Cs5 C39 121.05(17) . . ?
C82 Cs5 C39 106.39(14) . . ?
O4 Cs5 C40 91.16(13) . . ?
O5 Cs5 C40 132.01(13) . . ?
O10 Cs5 C40 132.3(2) . . ?
O3 Cs5 C40 50.42(13) . . ?
C37 Cs5 C40 52.06(15) . . ?
C81 Cs5 C40 113.69(14) . . ?
C38 Cs5 C40 40.95(13) . . ?
C84 Cs5 C40 136.03(19) . . ?
C82 Cs5 C40 108.44(15) . . ?
C39 Cs5 C40 21.52(14) . . ?
O4 Cs5 C83 129.35(14) . . ?
O5 Cs5 C83 51.78(13) . . ?
O10 Cs5 C83 102.2(3) . . ?
O3 Cs5 C83 151.17(13) . . ?
C37 Cs5 C83 129.05(15) . . ?
C81 Cs5 C83 41.76(16) . . ?
C38 Cs5 C83 111.17(15) . . ?
C84 Cs5 C83 21.26(18) . . ?
C82 Cs5 C83 22.80(17) . . ?
C39 Cs5 C83 106.66(15) . . ?
C40 Cs5 C83 117.12(17) . . ?
O4 Cs5 H40B 76.9(15) . . ?
O5 Cs5 H40B 134.2(14) . . ?
O10 Cs5 H40B 120.8(15) . . ?
O3 Cs5 H40B 39.9(14) . . ?
C37 Cs5 H40B 49.2(14) . . ?
C81 Cs5 H40B 121.2(14) . . ?
C38 Cs5 H40B 46.7(14) . . ?
C84 Cs5 H40B 152.6(15) . . ?
C82 Cs5 H40B 121.5(15) . . ?
C39 Cs5 H40B 34.2(15) . . ?
C40 Cs5 H40B 16.6(14) . . ?
C83 Cs5 H40B 133.2(15) . . ?
O5 Cs6 O6 71.96(10) . . ?
O5 Cs6 O11 144.63(19) . . ?
O6 Cs6 O11 100.84(15) . . ?
O5 Cs6 C91 93.66(12) . . ?
O6 Cs6 C91 23.05(11) . . ?
O11 Cs6 C91 78.59(17) . . ?
O5 Cs6 O4 73.15(10) . . ?
O6 Cs6 O4 145.12(10) . . ?
O11 Cs6 O4 107.60(16) . . ?
C91 Cs6 O4 164.77(12) . . ?
O5 Cs6 C57 91.56(12) . . ?
O6 Cs6 C57 159.89(12) . . ?
O11 Cs6 C57 85.81(17) . . ?
C91 Cs6 C57 159.69(13) . . ?
O4 Cs6 C57 21.82(11) . . ?
O5 Cs6 C58 113.38(12) . . ?
O6 Cs6 C58 173.79(11) . . ?
O11 Cs6 C58 72.98(17) . . ?
C91 Cs6 C58 150.81(13) . . ?
O4 Cs6 C58 40.37(12) . . ?
C57 Cs6 C58 23.28(13) . . ?
O5 Cs6 C92 112.88(12) . . ?
O6 Cs6 C92 41.26(11) . . ?
O11 Cs6 C92 70.80(18) . . ?
C91 Cs6 C92 23.16(13) . . ?
O4 Cs6 C92 172.01(12) . . ?
C57 Cs6 C92 154.80(13) . . ?
C58 Cs6 C92 133.69(13) . . ?
O5 Cs6 C59 119.73(12) . . ?
O6 Cs6 C59 156.49(12) . . ?
O11 Cs6 C59 80.80(17) . . ?
C91 Cs6 C59 143.84(13) . . ?
O4 Cs6 C59 51.28(12) . . ?
C57 Cs6 C59 42.94(13) . . ?
C58 Cs6 C59 23.85(13) . . ?
C92 Cs6 C59 120.97(13) . . ?
O5 Cs6 C60 105.16(14) . . ?
O6 Cs6 C60 141.48(13) . . ?
O11 Cs6 C60 101.22(19) . . ?
C91 Cs6 C60 142.92(15) . . ?
O4 Cs6 C60 50.84(14) . . ?
C57 Cs6 C60 52.96(14) . . ?
C58 Cs6 C60 41.75(14) . . ?
C92 Cs6 C60 121.36(15) . . ?
C59 Cs6 C60 21.90(15) . . ?
O5 Cs6 C94 97.29(13) . . ?
O6 Cs6 C94 51.83(13) . . ?
O11 Cs6 C94 105.0(2) . . ?
C91 Cs6 C94 53.56(14) . . ?
O4 Cs6 C94 134.18(13) . . ?
C57 Cs6 C94 144.88(14) . . ?
C58 Cs6 C94 128.43(14) . . ?
C92 Cs6 C94 41.78(13) . . ?
C59 Cs6 C94 104.89(14) . . ?
C60 Cs6 C94 91.95(15) . . ?
O5 Cs6 C93 113.81(12) . . ?
O6 Cs6 C93 51.66(11) . . ?
O11 Cs6 C93 83.63(19) . . ?
C91 Cs6 C93 42.61(13) . . ?
O4 Cs6 C93 150.02(11) . . ?
C57 Cs6 C93 148.45(13) . . ?
C58 Cs6 C93 125.70(12) . . ?
C92 Cs6 C93 23.49(12) . . ?
C59 Cs6 C93 105.85(13) . . ?
C60 Cs6 C93 100.31(14) . . ?
C94 Cs6 C93 21.76(13) . . ?
O5 Cs6 H60A 90.9(11) . . ?
O6 Cs6 H60A 138.6(10) . . ?
O11 Cs6 H60A 113.4(11) . . ?
C91 Cs6 H60A 149.2(10) . . ?
O4 Cs6 H60A 41.6(10) . . ?
C57 Cs6 H60A 50.1(10) . . ?
C58 Cs6 H60A 46.3(10) . . ?
C92 Cs6 H60A 131.2(10) . . ?
C59 Cs6 H60A 32.6(11) . . ?
C60 Cs6 H60A 14.4(10) . . ?
C94 Cs6 H60A 95.7(10) . . ?
C93 Cs6 H60A 108.4(10) . . ?
O5 Cs6 H94B 79.9(16) . . ?
O6 Cs6 H94B 41.2(16) . . ?
O11 Cs6 H94B 118.0(16) . . ?
C91 Cs6 H94B 51.3(16) . . ?
O4 Cs6 H94B 130.6(16) . . ?
C57 Cs6 H94B 149.0(16) . . ?
C58 Cs6 H94B 141.1(16) . . ?
C92 Cs6 H94B 48.5(16) . . ?
C59 Cs6 H94B 117.4(16) . . ?
C60 Cs6 H94B 100.3(16) . . ?
C94 Cs6 H94B 17.8(16) . . ?
C93 Cs6 H94B 35.4(16) . . ?
H60A Cs6 H94B 99.9(19) . . ?
C1 O1 Cs2 171.6(4) . . ?
C1 O1 Cs3 90.7(3) . . ?
Cs2 O1 Cs3 96.26(11) . . ?
C1 O1 Cs1 86.9(3) . . ?
Cs2 O1 Cs1 89.29(11) . . ?
Cs3 O1 Cs1 150.83(14) . . ?
C21 O2 Cs3 158.0(3) . . ?
C21 O2 Cs2 84.8(3) . . ?
Cs3 O2 Cs2 94.04(10) . . ?
C21 O2 Cs4 89.8(3) . . ?
Cs3 O2 Cs4 105.45(11) . . ?
Cs2 O2 Cs4 137.19(13) . . ?
C37 O3 Cs4 158.2(4) . . ?
C37 O3 Cs5 85.9(3) . . ?
Cs4 O3 Cs5 97.87(11) . . ?
C37 O3 Cs3 81.1(3) . . ?
Cs4 O3 Cs3 106.75(12) . . ?
Cs5 O3 Cs3 143.59(14) . . ?
C57 O4 Cs5 162.9(4) . . ?
C57 O4 Cs4 88.5(3) . . ?
Cs5 O4 Cs4 98.54(11) . . ?
C57 O4 Cs6 83.4(3) . . ?
Cs5 O4 Cs6 99.72(12) . . ?
Cs4 O4 Cs6 142.78(14) . . ?
C81 O5 Cs6 135.4(4) . . ?
C81 O5 Cs5 91.8(3) . . ?
Cs6 O5 Cs5 104.59(12) . . ?
C81 O5 Cs1 79.8(3) . 1_565 ?
Cs6 O5 Cs1 105.45(11) . 1_565 ?
Cs5 O5 Cs1 144.50(13) . 1_565 ?
C91 O6 Cs1 156.8(3) . 1_565 ?
C91 O6 Cs6 85.3(3) . . ?
Cs1 O6 Cs6 111.17(11) 1_565 . ?
C91 O6 Cs2 88.0(3) . 1_565 ?
Cs1 O6 Cs2 89.81(10) 1_565 1_565 ?
Cs6 O6 Cs2 138.14(13) . 1_565 ?
C17 O7 C20 108.3(7) . . ?
C17 O7 Cs3 111.7(5) . . ?
C20 O7 Cs3 137.1(6) . . ?
C107 O8 C110 109.6(8) . . ?
C56 O9 C53A 115.2(9) . . ?
C56 O9 C53 100.8(11) . . ?
C56 O9 Cs4 124.9(6) . . ?
C53A O9 Cs4 115.3(9) . . ?
C53 O9 Cs4 133.5(10) . . ?
C80A O10 C77A 109.3(15) . . ?
C77 O10 C80 110(3) . . ?
C80A O10 Cs5 125.6(13) . . ?
C77 O10 Cs5 136(2) . . ?
C77A O10 Cs5 124.9(9) . . ?
C80 O10 Cs5 113.4(19) . . ?
C73 O11 C76 110.1(7) . . ?
C73 O11 Cs6 127.0(6) . . ?
C76 O11 Cs6 117.1(6) . . ?
C215 O13 C218 98.8(14) . . ?
C118 O13 C115 106.4(11) . . ?
C118 O13 Cs1 127.2(8) . 1_565 ?
C115 O13 Cs1 114.3(8) . 1_565 ?
O1 C1 C2 124.8(5) . . ?
O1 C1 C11 116.3(5) . . ?
C2 C1 C11 118.9(5) . . ?
O1 C1 Cs3 66.6(3) . . ?
C2 C1 Cs3 99.4(4) . . ?
C11 C1 Cs3 105.0(3) . . ?
O1 C1 Cs1 70.5(3) . . ?
C2 C1 Cs1 82.7(3) . . ?
C11 C1 Cs1 118.8(4) . . ?
Cs3 C1 Cs1 128.55(16) . . ?
C1 C2 C3 126.6(5) . . ?
C1 C2 Cs1 74.1(3) . . ?
C3 C2 Cs1 79.3(3) . . ?
C1 C2 Cs3 59.8(3) . . ?
C3 C2 Cs3 90.3(3) . . ?
Cs1 C2 Cs3 111.92(15) . . ?
C1 C2 H2 116.7 . . ?
C3 C2 H2 116.7 . . ?
Cs1 C2 H2 120.8 . . ?
Cs3 C2 H2 123.6 . . ?
C4 C3 C2 127.1(6) . . ?
C4 C3 C5 117.6(5) . . ?
C2 C3 C5 115.1(5) . . ?
C4 C3 Cs1 85.5(4) . . ?
C2 C3 Cs1 76.8(3) . . ?
C5 C3 Cs1 106.1(4) . . ?
C3 C4 Cs1 73.1(4) . . ?
C3 C4 Cs3 92.6(4) . . ?
Cs1 C4 Cs3 108.30(17) . . ?
C3 C4 H4A 121(5) . . ?
Cs1 C4 H4A 116(5) . . ?
Cs3 C4 H4A 130(5) . . ?
C3 C4 H4B 124(3) . . ?
Cs1 C4 H4B 80(3) . . ?
Cs3 C4 H4B 51(3) . . ?
H4A C4 H4B 115(6) . . ?
C6 C5 C10 117.0(6) . . ?
C6 C5 C3 122.6(6) . . ?
C10 C5 C3 120.4(5) . . ?
C5 C6 C7 122.0(7) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C8 C7 C6 119.7(7) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C9 C8 C7 119.5(7) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C10 C9 C8 120.6(7) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C5 121.1(6) . . ?
C9 C10 H10 119.5 . . ?
C5 C10 H10 119.5 . . ?
C16 C11 C12 117.3(6) . . ?
C16 C11 C1 119.3(6) . . ?
C12 C11 C1 123.2(6) . . ?
C13 C12 C11 121.0(7) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C12 121.1(8) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 119.6(7) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 120.2(7) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C15 120.6(7) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
O7 C17 C18 105.7(8) . . ?
O7 C17 Cs3 48.1(4) . . ?
C18 C17 Cs3 153.5(7) . . ?
O7 C17 H17A 110.6 . . ?
C18 C17 H17A 110.6 . . ?
Cs3 C17 H17A 86.6 . . ?
O7 C17 H17B 110.6 . . ?
C18 C17 H17B 110.6 . . ?
Cs3 C17 H17B 80.7 . . ?
H17A C17 H17B 108.7 . . ?
C19 C18 C17 103.7(8) . . ?
C19 C18 H18A 111.0 . . ?
C17 C18 H18A 111.0 . . ?
C19 C18 H18B 111.0 . . ?
C17 C18 H18B 111.0 . . ?
H18A C18 H18B 109.0 . . ?
C20 C19 C18 103.2(8) . . ?
C20 C19 H19A 111.1 . . ?
C18 C19 H19A 111.1 . . ?
C20 C19 H19B 111.1 . . ?
C18 C19 H19B 111.1 . . ?
H19A C19 H19B 109.1 . . ?
O7 C20 C19 103.5(8) . . ?
O7 C20 H20A 111.1 . . ?
C19 C20 H20A 111.1 . . ?
O7 C20 H20B 111.1 . . ?
C19 C20 H20B 111.1 . . ?
H20A C20 H20B 109.0 . . ?
O2 C21 C22 124.0(5) . . ?
O2 C21 C31 116.7(5) . . ?
C22 C21 C31 119.2(5) . . ?
O2 C21 Cs2 72.0(3) . . ?
C22 C21 Cs2 84.4(3) . . ?
C31 C21 Cs2 113.1(3) . . ?
O2 C21 Cs4 68.2(3) . . ?
C22 C21 Cs4 85.0(3) . . ?
C31 C21 Cs4 121.3(3) . . ?
Cs2 C21 Cs4 122.43(16) . . ?
C21 C22 C23 127.6(5) . . ?
C21 C22 Cs2 71.8(3) . . ?
C23 C22 Cs2 82.4(3) . . ?
C21 C22 Cs4 72.4(3) . . ?
C23 C22 Cs4 77.9(3) . . ?
Cs2 C22 Cs4 113.80(15) . . ?
C21 C22 H22 116.2 . . ?
C23 C22 H22 116.2 . . ?
Cs2 C22 H22 120.1 . . ?
Cs4 C22 H22 125.4 . . ?
C24 C23 C22 127.4(5) . . ?
C24 C23 C25 116.9(5) . . ?
C22 C23 C25 115.7(5) . . ?
C24 C23 Cs2 76.8(3) . . ?
C22 C23 Cs2 73.6(3) . . ?
C25 C23 Cs2 124.1(4) . . ?
C24 C23 Cs4 72.9(4) . . ?
C22 C23 Cs4 78.8(3) . . ?
C25 C23 Cs4 124.5(4) . . ?
Cs2 C23 Cs4 111.35(15) . . ?
C23 C24 Cs4 85.1(4) . . ?
C23 C24 Cs2 81.1(3) . . ?
Cs4 C24 Cs2 116.30(18) . . ?
C23 C24 H24A 119(4) . . ?
Cs4 C24 H24A 117(4) . . ?
Cs2 C24 H24A 124(4) . . ?
C23 C24 H24B 123(4) . . ?
Cs4 C24 H24B 64(4) . . ?
Cs2 C24 H24B 73(4) . . ?
H24A C24 H24B 118(6) . . ?
C30 C25 C26 119.3(7) . . ?
C30 C25 C23 122.4(7) . . ?
C26 C25 C23 118.3(6) . . ?
C27 C26 C25 120.3(9) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C26 120.9(11) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C29 121.3(10) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C28 C29 C30 119.1(9) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C25 C30 C29 118.8(10) . . ?
C25 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
C36 C31 C32 117.6(6) . . ?
C36 C31 C21 119.2(5) . . ?
C32 C31 C21 123.2(5) . . ?
C33 C32 C31 120.2(7) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 121.2(7) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C35 C34 C33 119.1(7) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C34 C35 C36 120.4(8) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 121.4(7) . . ?
C31 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
O3 C37 C38 124.7(6) . . ?
O3 C37 C47A 120.0(14) . . ?
C38 C37 C47A 114.9(14) . . ?
O3 C37 C47 113.4(8) . . ?
C38 C37 C47 121.3(9) . . ?
O3 C37 Cs3 76.0(3) . . ?
C38 C37 Cs3 86.4(4) . . ?
C47A C37 Cs3 116.0(12) . . ?
C47 C37 Cs3 100.2(7) . . ?
O3 C37 Cs5 71.7(3) . . ?
C38 C37 Cs5 85.2(3) . . ?
C47A C37 Cs5 109.0(13) . . ?
C47 C37 Cs5 123.0(7) . . ?
Cs3 C37 Cs5 133.43(19) . . ?
C37 C38 C39 126.5(5) . . ?
C37 C38 Cs3 70.0(3) . . ?
C39 C38 Cs3 85.9(3) . . ?
C37 C38 Cs5 71.7(3) . . ?
C39 C38 Cs5 82.6(3) . . ?
Cs3 C38 Cs5 120.95(17) . . ?
C37 C38 H38 116.7 . . ?
C39 C38 H38 116.7 . . ?
Cs3 C38 H38 117.4 . . ?
Cs5 C38 H38 119.5 . . ?
C40 C39 C38 126.0(6) . . ?
C40 C39 C41 118.0(6) . . ?
C38 C39 C41 116.0(5) . . ?
C40 C39 Cs5 79.4(4) . . ?
C38 C39 Cs5 74.0(3) . . ?
C41 C39 Cs5 120.6(4) . . ?
C40 C39 Cs3 78.1(4) . . ?
C38 C39 Cs3 70.7(3) . . ?
C41 C39 Cs3 125.8(4) . . ?
Cs5 C39 Cs3 112.92(15) . . ?
C39 C40 Cs3 80.5(4) . . ?
C39 C40 Cs5 79.1(4) . . ?
Cs3 C40 Cs5 113.52(19) . . ?
C39 C40 H40A 124(4) . . ?
Cs3 C40 H40A 130(4) . . ?
Cs5 C40 H40A 114(4) . . ?
C39 C40 H40B 121(5) . . ?
Cs3 C40 H40B 66(5) . . ?
Cs5 C40 H40B 73(5) . . ?
H40A C40 H40B 115(6) . . ?
C42 C41 C46 118.1(7) . . ?
C42 C41 C39 121.4(6) . . ?
C46 C41 C39 120.5(6) . . ?
C41 C42 C43 120.9(7) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C44 C43 C42 120.2(8) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 119.7(8) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C44 C45 C46 120.9(8) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C45 C46 C41 120.2(8) . . ?
C45 C46 H46 119.9 . . ?
C41 C46 H46 119.9 . . ?
C52 C47 C48 122.6(15) . . ?
C52 C47 C37 118.7(11) . . ?
C48 C47 C37 118.6(14) . . ?
C49 C48 C47 116.5(13) . . ?
C49 C48 Cs3 137.0(11) . . ?
C47 C48 Cs3 77.4(8) . . ?
C49 C48 H48 121.7 . . ?
C47 C48 H48 121.7 . . ?
Cs3 C48 H48 60.8 . . ?
C50 C49 C48 122.8(14) . . ?
C50 C49 H49 118.6 . . ?
C48 C49 H49 118.6 . . ?
C49 C50 C51 118.9(13) . . ?
C49 C50 H50 120.5 . . ?
C51 C50 H50 120.5 . . ?
C52 C51 C50 121.2(13) . . ?
C52 C51 H51 119.4 . . ?
C50 C51 H51 119.4 . . ?
C47 C52 C51 117.9(13) . . ?
C47 C52 H52 121.1 . . ?
C51 C52 H52 121.1 . . ?
O9 C53 C54 100.0(9) . . ?
O9 C53 H53A 111.8 . . ?
C54 C53 H53A 111.8 . . ?
O9 C53 H53B 111.8 . . ?
C54 C53 H53B 111.8 . . ?
H53A C53 H53B 109.5 . . ?
C55 C54 C53A 109.7(10) . . ?
C55 C54 C53 102.4(12) . . ?
C55 C54 H54A 111.3 . . ?
C53 C54 H54A 111.3 . . ?
C55 C54 H54B 111.3 . . ?
C53 C54 H54B 111.3 . . ?
H54A C54 H54B 109.2 . . ?
C56 C55 C54 103.3(9) . . ?
C56 C55 H55A 111.1 . . ?
C54 C55 H55A 111.1 . . ?
C56 C55 H55B 111.1 . . ?
C54 C55 H55B 111.1 . . ?
H55A C55 H55B 109.1 . . ?
O9 C56 C55 106.6(8) . . ?
O9 C56 H56A 110.4 . . ?
C55 C56 H56A 110.4 . . ?
O9 C56 H56B 110.4 . . ?
C55 C56 H56B 110.4 . . ?
H56A C56 H56B 108.6 . . ?
O4 C57 C58 123.6(5) . . ?
O4 C57 C67 117.4(5) . . ?
C58 C57 C67 119.1(5) . . ?
O4 C57 Cs4 69.2(3) . . ?
C58 C57 Cs4 89.5(3) . . ?
C67 C57 Cs4 112.1(3) . . ?
O4 C57 Cs6 74.8(3) . . ?
C58 C57 Cs6 81.7(3) . . ?
C67 C57 Cs6 115.8(3) . . ?
Cs4 C57 Cs6 129.30(17) . . ?
C57 C58 C59 126.6(5) . . ?
C57 C58 Cs6 75.1(3) . . ?
C59 C58 Cs6 79.4(3) . . ?
C57 C58 Cs4 67.9(3) . . ?
C59 C58 Cs4 85.2(3) . . ?
Cs6 C58 Cs4 118.50(16) . . ?
C57 C58 H58 116.7 . . ?
C59 C58 H58 116.7 . . ?
Cs6 C58 H58 119.4 . . ?
Cs4 C58 H58 120.7 . . ?
C60 C59 C58 127.4(6) . . ?
C60 C59 C61 117.5(6) . . ?
C58 C59 C61 115.1(5) . . ?
C60 C59 Cs6 79.1(4) . . ?
C58 C59 Cs6 76.7(3) . . ?
C61 C59 Cs6 116.5(3) . . ?
C60 C59 Cs4 75.7(4) . . ?
C58 C59 Cs4 72.4(3) . . ?
C61 C59 Cs4 130.0(4) . . ?
Cs6 C59 Cs4 113.38(15) . . ?
C59 C60 Cs6 79.0(4) . . ?
C59 C60 Cs4 83.8(4) . . ?
Cs6 C60 Cs4 115.7(2) . . ?
C59 C60 H60A 123(4) . . ?
Cs6 C60 H60A 78(4) . . ?
Cs4 C60 H60A 62(4) . . ?
C59 C60 H60B 120(5) . . ?
Cs6 C60 H60B 119(5) . . ?
Cs4 C60 H60B 123(5) . . ?
H60A C60 H60B 117(6) . . ?
C66 C61 C62 117.4(6) . . ?
C66 C61 C59 121.3(6) . . ?
C62 C61 C59 121.3(6) . . ?
C63 C62 C61 121.5(8) . . ?
C63 C62 H62 119.3 . . ?
C61 C62 H62 119.3 . . ?
C64 C63 C62 120.5(8) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C63 C64 C65 119.4(7) . . ?
C63 C64 H64 120.3 . . ?
C65 C64 H64 120.3 . . ?
C66 C65 C64 119.8(8) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C65 C66 C61 121.4(7) . . ?
C65 C66 H66 119.3 . . ?
C61 C66 H66 119.3 . . ?
C72 C67 C68 117.9(6) . . ?
C72 C67 C57 118.1(5) . . ?
C68 C67 C57 124.0(5) . . ?
C69 C68 C67 120.5(7) . . ?
C69 C68 H68 119.8 . . ?
C67 C68 H68 119.8 . . ?
C70 C69 C68 120.1(7) . . ?
C70 C69 H69 119.9 . . ?
C68 C69 H69 119.9 . . ?
C71 C70 C69 120.6(7) . . ?
C71 C70 H70 119.7 . . ?
C69 C70 H70 119.7 . . ?
C70 C71 C72 119.9(7) . . ?
C70 C71 H71 120.1 . . ?
C72 C71 H71 120.1 . . ?
C67 C72 C71 121.0(7) . . ?
C67 C72 H72 119.5 . . ?
C71 C72 H72 119.5 . . ?
O11 C73 C74 106.4(9) . . ?
O11 C73 H73A 110.5 . . ?
C74 C73 H73A 110.5 . . ?
O11 C73 H73B 110.5 . . ?
C74 C73 H73B 110.5 . . ?
H73A C73 H73B 108.6 . . ?
C73 C74 C75 102.4(9) . . ?
C73 C74 H74A 111.3 . . ?
C75 C74 H74A 111.3 . . ?
C73 C74 H74B 111.3 . . ?
C75 C74 H74B 111.3 . . ?
H74A C74 H74B 109.2 . . ?
C76 C75 C74 103.8(9) . . ?
C76 C75 H75A 111.0 . . ?
C74 C75 H75A 111.0 . . ?
C76 C75 H75B 111.0 . . ?
C74 C75 H75B 111.0 . . ?
H75A C75 H75B 109.0 . . ?
O11 C76 C75 107.0(9) . . ?
O11 C76 H76A 110.3 . . ?
C75 C76 H76A 110.3 . . ?
O11 C76 H76B 110.3 . . ?
C75 C76 H76B 110.3 . . ?
H76A C76 H76B 108.6 . . ?
O10 C77 C78 110(3) . . ?
O10 C77 H77A 109.6 . . ?
C78 C77 H77A 109.6 . . ?
O10 C77 H77B 109.6 . . ?
C78 C77 H77B 109.6 . . ?
H77A C77 H77B 108.2 . . ?
C79 C78 C77 90(3) . . ?
C79 C78 H78A 113.6 . . ?
C77 C78 H78A 113.6 . . ?
C79 C78 H78B 113.6 . . ?
C77 C78 H78B 113.6 . . ?
H78A C78 H78B 110.9 . . ?
C78 C79 C80 116(4) . . ?
C78 C79 H79A 108.4 . . ?
C80 C79 H79A 108.4 . . ?
C78 C79 H79B 108.4 . . ?
C80 C79 H79B 108.4 . . ?
H79A C79 H79B 107.5 . . ?
O10 C80 C79 91(3) . . ?
O10 C80 H80A 113.4 . . ?
C79 C80 H80A 113.4 . . ?
O10 C80 H80B 113.4 . . ?
C79 C80 H80B 113.4 . . ?
H80A C80 H80B 110.7 . . ?
O5 C81 C82 125.9(6) . . ?
O5 C81 C85 116.2(5) . . ?
C82 C81 C85 117.9(6) . . ?
O5 C81 Cs1 77.7(3) . 1_565 ?
C82 C81 Cs1 85.4(4) . 1_565 ?
C85 C81 Cs1 107.6(3) . 1_565 ?
O5 C81 Cs5 65.8(3) . . ?
C82 C81 Cs5 89.4(4) . . ?
C85 C81 Cs5 118.3(4) . . ?
Cs1 C81 Cs5 130.18(19) 1_565 . ?
C81 C82 C83 126.0(7) . . ?
C81 C82 Cs1 71.1(3) . 1_565 ?
C83 C82 Cs1 87.8(4) . 1_565 ?
C81 C82 Cs5 68.2(4) . . ?
C83 C82 Cs5 79.6(4) . . ?
Cs1 C82 Cs5 116.64(19) 1_565 . ?
C81 C82 H82 117.0 . . ?
C83 C82 H82 117.0 . . ?
Cs1 C82 H82 113.6 1_565 . ?
Cs5 C82 H82 127.5 . . ?
C84 C83 C82 126.0(7) . . ?
C84 C83 C90B 107.6(9) . . ?
C82 C83 C90B 126.0(9) . . ?
C84 C83 C90A 123.1(8) . . ?
C82 C83 C90A 110.7(8) . . ?
C84 C83 Cs5 77.8(5) . . ?
C82 C83 Cs5 77.6(4) . . ?
C90B C83 Cs5 110.6(7) . . ?
C90A C83 Cs5 122.1(6) . . ?
C84 C83 Cs1 75.6(4) . 1_565 ?
C82 C83 Cs1 69.4(4) . 1_565 ?
C90A C83 Cs1 126.5(6) . 1_565 ?
Cs5 C83 Cs1 110.36(18) . 1_565 ?
C83 C84 Cs1 83.3(5) . 1_565 ?
C83 C84 Cs5 81.0(5) . . ?
Cs1 C84 Cs5 113.40(19) 1_565 . ?
C83 C84 H84A 120.0 . . ?
Cs1 C84 H84A 60.7 1_565 . ?
Cs5 C84 H84A 73.3 . . ?
C83 C84 H84B 120.0 . . ?
Cs1 C84 H84B 127.3 1_565 . ?
Cs5 C84 H84B 116.4 . . ?
H84A C84 H84B 120.0 . . ?
C90 C85 C86 117.8(6) . . ?
C90 C85 C81 123.2(6) . . ?
C86 C85 C81 119.0(5) . . ?
C87 C86 C85 121.0(6) . . ?
C87 C86 Cs6 119.0(4) . . ?
C85 C86 Cs6 98.8(4) . . ?
C87 C86 H86 119.5 . . ?
C85 C86 H86 119.5 . . ?
Cs6 C86 H86 49.5 . . ?
C88 C87 C86 120.5(7) . . ?
C88 C87 H87 119.8 . . ?
C86 C87 H87 119.8 . . ?
C89 C88 C87 119.5(7) . . ?
C89 C88 H88 120.2 . . ?
C87 C88 H88 120.2 . . ?
C88 C89 C90 121.2(7) . . ?
C88 C89 H89 119.4 . . ?
C90 C89 H89 119.4 . . ?
C89 C90 C85 120.0(7) . . ?
C89 C90 H90 120.0 . . ?
C85 C90 H90 120.0 . . ?
O6 C91 C92 124.6(5) . . ?
O6 C91 C101 116.6(5) . . ?
C92 C91 C101 118.8(5) . . ?
O6 C91 Cs6 71.7(3) . . ?
C92 C91 Cs6 87.5(3) . . ?
C101 C91 Cs6 109.7(3) . . ?
O6 C91 Cs2 69.6(3) . 1_565 ?
C92 C91 Cs2 82.8(3) . 1_565 ?
C101 C91 Cs2 123.3(3) . 1_565 ?
Cs6 C91 Cs2 123.93(16) . 1_565 ?
C91 C92 C93 126.7(5) . . ?
C91 C92 Cs2 74.1(3) . 1_565 ?
C93 C92 Cs2 77.2(3) . 1_565 ?
C91 C92 Cs6 69.4(3) . . ?
C93 C92 Cs6 83.6(3) . . ?
Cs2 C92 Cs6 114.56(15) 1_565 . ?
C91 C92 H92 116.7 . . ?
C93 C92 H92 116.7 . . ?
Cs2 C92 H92 123.5 1_565 . ?
Cs6 C92 H92 121.1 . . ?
C94 C93 C92 126.6(5) . . ?
C94 C93 C95 118.7(5) . . ?
C92 C93 C95 114.7(5) . . ?
C94 C93 Cs2 73.9(4) . 1_565 ?
C92 C93 Cs2 78.5(3) . 1_565 ?
C95 C93 Cs2 120.6(4) . 1_565 ?
C94 C93 Cs6 76.1(4) . . ?
C92 C93 Cs6 72.9(3) . . ?
C95 C93 Cs6 127.8(4) . . ?
Cs2 C93 Cs6 111.53(14) 1_565 . ?
C93 C94 Cs2 83.1(4) . 1_565 ?
C93 C94 Cs6 82.2(4) . . ?
Cs2 C94 Cs6 116.17(18) 1_565 . ?
C93 C94 H94A 123(4) . . ?
Cs2 C94 H94A 118(4) 1_565 . ?
Cs6 C94 H94A 122(4) . . ?
C93 C94 H94B 124(5) . . ?
Cs2 C94 H94B 63(5) 1_565 . ?
Cs6 C94 H94B 75(5) . . ?
H94A C94 H94B 113(6) . . ?
C96 C95 C100 118.4(6) . . ?
C96 C95 C93 121.0(6) . . ?
C100 C95 C93 120.6(6) . . ?
C95 C96 C97 121.2(8) . . ?
C95 C96 H96 119.4 . . ?
C97 C96 H96 119.4 . . ?
C98 C97 C96 120.0(8) . . ?
C98 C97 H97 120.0 . . ?
C96 C97 H97 120.0 . . ?
C99 C98 C97 119.9(8) . . ?
C99 C98 H98 120.1 . . ?
C97 C98 H98 120.1 . . ?
C98 C99 C100 121.2(8) . . ?
C98 C99 H99 119.4 . . ?
C100 C99 H99 119.4 . . ?
C95 C100 C99 119.2(8) . . ?
C95 C100 H100 120.4 . . ?
C99 C100 H100 120.4 . . ?
C106 C101 C102 118.0(5) . . ?
C106 C101 C91 119.0(5) . . ?
C102 C101 C91 123.0(5) . . ?
C103 C102 C101 121.0(6) . . ?
C103 C102 H102 119.5 . . ?
C101 C102 H102 119.5 . . ?
C104 C103 C102 119.9(6) . . ?
C104 C103 H103 120.0 . . ?
C102 C103 H103 120.0 . . ?
C105 C104 C103 120.1(6) . . ?
C105 C104 H104 120.0 . . ?
C103 C104 H104 120.0 . . ?
C104 C105 C106 119.6(6) . . ?
C104 C105 H105 120.2 . . ?
C106 C105 H105 120.2 . . ?
C101 C106 C105 121.3(6) . . ?
C101 C106 H106 119.3 . . ?
C105 C106 H106 119.3 . . ?
O8 C107 C108 104.9(9) . . ?
O8 C107 H10A 110.8 . . ?
C108 C107 H10A 110.8 . . ?
O8 C107 H10B 110.8 . . ?
C108 C107 H10B 110.8 . . ?
H10A C107 H10B 108.8 . . ?
C107 C108 C109 101.8(9) . . ?
C107 C108 H10C 111.4 . . ?
C109 C108 H10C 111.4 . . ?
C107 C108 H10D 111.4 . . ?
C109 C108 H10D 111.4 . . ?
H10C C108 H10D 109.3 . . ?
C108 C109 C110 103.0(9) . . ?
C108 C109 H10E 111.2 . . ?
C110 C109 H10E 111.2 . . ?
C108 C109 H10F 111.2 . . ?
C110 C109 H10F 111.2 . . ?
H10E C109 H10F 109.1 . . ?
O8 C110 C109 106.6(9) . . ?
O8 C110 H11I 110.4 . . ?
C109 C110 H11I 110.4 . . ?
O8 C110 H11J 110.4 . . ?
C109 C110 H11J 110.4 . . ?
H11I C110 H11J 108.6 . . ?
O12 C114 C113 104(3) . . ?
O12 C114 Cs2 61.9(16) . 1_565 ?
C113 C114 Cs2 141(2) . 1_565 ?
O12 C114 H11K 110.9 . . ?
C113 C114 H11K 110.9 . . ?
Cs2 C114 H11K 108.3 1_565 . ?
O12 C114 H11L 110.9 . . ?
C113 C114 H11L 110.9 . . ?
Cs2 C114 H11L 53.0 1_565 . ?
H11K C114 H11L 108.9 . . ?
C114 O12 C111 105(2) . . ?
C114 O12 Cs2 95.2(19) . 1_565 ?
C111 O12 Cs2 108(2) . 1_565 ?
C114 O12 Cs1 112.7(19) . 1_565 ?
C111 O12 Cs1 141.5(17) . 1_565 ?
Cs2 O12 Cs1 74.4(5) 1_565 1_565 ?
O12 C111 C112 99(3) . . ?
O12 C111 H11M 112.0 . . ?
C112 C111 H11M 112.0 . . ?
O12 C111 H11N 112.0 . . ?
C112 C111 H11N 112.0 . . ?
H11M C111 H11N 109.7 . . ?
C113 C112 C111 99(3) . . ?
C113 C112 H11O 112.0 . . ?
C111 C112 H11O 112.0 . . ?
C113 C112 H11P 112.0 . . ?
C111 C112 H11P 112.0 . . ?
H11O C112 H11P 109.7 . . ?
C114 C113 C112 86(3) . . ?
C114 C113 H11Q 114.3 . . ?
C112 C113 H11Q 114.3 . . ?
C114 C113 H11R 114.3 . . ?
C112 C113 H11R 114.3 . . ?
H11Q C113 H11R 111.4 . . ?
C116 C115 O13 108.5(15) . . ?
C116 C115 H11A 110.0 . . ?
O13 C115 H11A 110.0 . . ?
C116 C115 H11B 110.0 . . ?
O13 C115 H11B 110.0 . . ?
H11A C115 H11B 108.4 . . ?
C117 C116 C115 107.0(17) . . ?
C117 C116 H11C 110.3 . . ?
C115 C116 H11C 110.3 . . ?
C117 C116 H11D 110.3 . . ?
C115 C116 H11D 110.3 . . ?
H11C C116 H11D 108.6 . . ?
C116 C117 C118 113.0(16) . . ?
C116 C117 H11E 109.0 . . ?
C118 C117 H11E 109.0 . . ?
C116 C117 H11F 109.0 . . ?
C118 C117 H11F 109.0 . . ?
H11E C117 H11F 107.8 . . ?
O13 C118 C117 104.3(14) . . ?
O13 C118 H11G 110.9 . . ?
C117 C118 H11G 110.9 . . ?
O13 C118 H11H 110.9 . . ?
C117 C118 H11H 110.9 . . ?
H11G C118 H11H 108.9 . . ?
C86A C85A C90A 120.0 . . ?
C86A C85A H85A 120.0 . . ?
C90A C85A H85A 120.0 . . ?
C85A C86A C87A 120.0 . . ?
C85A C86A H86A 120.0 . . ?
C87A C86A H86A 120.0 . . ?
C88A C87A C86A 120.0 . . ?
C88A C87A H87A 120.0 . . ?
C86A C87A H87A 120.0 . . ?
C89A C88A C87A 120.0 . . ?
C89A C88A H88A 120.0 . . ?
C87A C88A H88A 120.0 . . ?
C88A C89A C90A 120.0 . . ?
C88A C89A H89A 120.0 . . ?
C90A C89A H89A 120.0 . . ?
C89A C90A C85A 120.0 . . ?
C89A C90A C83 117.9(7) . . ?
C85A C90A C83 121.9(7) . . ?
C86B C85B C90B 120.0 . . ?
C86B C85B H85B 120.0 . . ?
C90B C85B H85B 120.0 . . ?
C87B C86B C85B 120.0 . . ?
C87B C86B H86B 120.0 . . ?
C85B C86B H86B 120.0 . . ?
C88B C87B C86B 120.0 . . ?
C88B C87B H87B 120.0 . . ?
C86B C87B H87B 120.0 . . ?
C87B C88B C89B 120.0 . . ?
C87B C88B H88B 120.0 . . ?
C89B C88B H88B 120.0 . . ?
C88B C89B C90B 120.0 . . ?
C88B C89B H89B 120.0 . . ?
C90B C89B H89B 120.0 . . ?
C89B C90B C85B 120.0 . . ?
C89B C90B C83 126.8(11) . . ?
C85B C90B C83 113.2(11) . . ?
C48A C47A C37 116(2) . . ?
C48A C47A C52A 115(3) . . ?
C37 C47A C52A 129(2) . . ?
C50A C51A C52A 121(3) . . ?
C50A C51A H51A 119.4 . . ?
C52A C51A H51A 119.4 . . ?
C47A C48A C49A 124(3) . . ?
C47A C48A H48A 118.1 . . ?
C49A C48A H48A 118.1 . . ?
C49A C50A C51A 120(2) . . ?
C49A C50A H50A 119.8 . . ?
C51A C50A H50A 119.8 . . ?
C51A C52A C47A 119(3) . . ?
C51A C52A H52A 120.4 . . ?
C47A C52A H52A 120.4 . . ?
C50A C49A C48A 119(3) . . ?
C50A C49A H49A 120.4 . . ?
C48A C49A H49A 120.4 . . ?
O13 C215 C216 105.7(17) . . ?
O13 C215 H21A 110.6 . . ?
C216 C215 H21A 110.6 . . ?
O13 C215 H21B 110.6 . . ?
C216 C215 H21B 110.6 . . ?
H21A C215 H21B 108.7 . . ?
O13 C218 C217 110.9(17) . . ?
O13 C218 H21C 109.5 . . ?
C217 C218 H21C 109.5 . . ?
O13 C218 H21D 109.5 . . ?
C217 C218 H21D 109.5 . . ?
H21C C218 H21D 108.1 . . ?
C216 C217 C218 100(2) . . ?
C216 C217 H21E 111.7 . . ?
C218 C217 H21E 111.7 . . ?
C216 C217 H21F 111.7 . . ?
C218 C217 H21F 111.7 . . ?
H21E C217 H21F 109.5 . . ?
C217 C216 C215 110(2) . . ?
C217 C216 H21G 109.6 . . ?
C215 C216 H21G 109.6 . . ?
C217 C216 H21H 109.6 . . ?
C215 C216 H21H 109.6 . . ?
H21G C216 H21H 108.1 . . ?
C79A C78A C77A 108(2) . . ?
C79A C78A H78C 110.2 . . ?
C77A C78A H78C 110.2 . . ?
C79A C78A H78D 110.2 . . ?
C77A C78A H78D 110.2 . . ?
H78C C78A H78D 108.5 . . ?
C78A C77A O10 103.0(19) . . ?
C78A C77A H77C 111.2 . . ?
O10 C77A H77C 111.2 . . ?
C78A C77A H77D 111.2 . . ?
O10 C77A H77D 111.2 . . ?
H77C C77A H77D 109.1 . . ?
C78A C79A C80A 106(2) . . ?
C78A C79A H79C 110.6 . . ?
C80A C79A H79C 110.6 . . ?
C78A C79A H79D 110.6 . . ?
C80A C79A H79D 110.6 . . ?
H79C C79A H79D 108.7 . . ?
O10 C80A C79A 106.9(19) . . ?
O10 C80A H80C 110.3 . . ?
C79A C80A H80C 110.3 . . ?
O10 C80A H80D 110.3 . . ?
C79A C80A H80D 110.3 . . ?
H80C C80A H80D 108.6 . . ?
C211 O12A C214 110.4(10) . . ?
C211 C212 C213 110.0(11) . . ?
C211 C212 H21I 109.7 . . ?
C213 C212 H21I 109.7 . . ?
C211 C212 H21J 109.7 . . ?
C213 C212 H21J 109.7 . . ?
H21I C212 H21J 108.2 . . ?
O12A C211 C212 100.8(10) . . ?
O12A C211 H21K 111.6 . . ?
C212 C211 H21K 111.6 . . ?
O12A C211 H21L 111.6 . . ?
C212 C211 H21L 111.6 . . ?
H21K C211 H21L 109.4 . . ?
C214 C213 C212 101.4(11) . . ?
C214 C213 H21M 111.5 . . ?
C212 C213 H21M 111.5 . . ?
C214 C213 H21N 111.5 . . ?
C212 C213 H21N 111.5 . . ?
H21M C213 H21N 109.3 . . ?
O12A C214 C213 104.4(10) . . ?
Cs2 C214 Cs1 66.6(2) 1_565 1_565 ?
O12A C214 H21O 110.9 . . ?
C213 C214 H21O 110.9 . . ?
Cs2 C214 H21O 120.2 1_565 . ?
Cs1 C214 H21O 63.4 1_565 . ?
O12A C214 H21P 110.9 . . ?
C213 C214 H21P 110.9 . . ?
Cs2 C214 H21P 70.2 1_565 . ?
Cs1 C214 H21P 60.7 1_565 . ?
H21O C214 H21P 108.9 . . ?
O9 C53A C54 101.5(10) . . ?
O9 C53A Cs4 45.2(7) . . ?
C54 C53A Cs4 142.2(11) . . ?
O9 C53A H53C 111.5 . . ?
C54 C53A H53C 111.5 . . ?
Cs4 C53A H53C 99.6 . . ?
O9 C53A H53D 111.5 . . ?
C54 C53A H53D 111.5 . . ?
Cs4 C53A H53D 75.8 . . ?
H53C C53A H53D 109.3 . . ?
C123 O14 C120 110.1(12) . . ?
O14 C120 C121 101.0(13) . . ?
O14 C120 H12A 111.6 . . ?
C121 C120 H12A 111.6 . . ?
O14 C120 H12B 111.6 . . ?
C121 C120 H12B 111.6 . . ?
H12A C120 H12B 109.4 . . ?
C120 C121 C122 97.8(12) . . ?
C120 C121 H12C 112.2 . . ?
C122 C121 H12C 112.2 . . ?
C120 C121 H12D 112.2 . . ?
C122 C121 H12D 112.2 . . ?
H12C C121 H12D 109.8 . . ?
C123 C122 C121 98.2(12) . . ?
C123 C122 H12E 112.1 . . ?
C121 C122 H12E 112.1 . . ?
C123 C122 H12F 112.1 . . ?
C121 C122 H12F 112.1 . . ?
H12E C122 H12F 109.8 . . ?
O14 C123 C122 103.6(13) . . ?
O14 C123 H12G 111.0 . . ?
C122 C123 H12G 111.0 . . ?
O14 C123 H12H 111.0 . . ?
C122 C123 H12H 111.0 . . ?
H12G C123 H12H 109.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cs3 O1 C1 C2 85.2(6) . . . . ?
Cs1 O1 C1 C2 -65.7(6) . . . . ?
Cs3 O1 C1 C11 -95.8(5) . . . . ?
Cs1 O1 C1 C11 113.3(5) . . . . ?
Cs1 O1 C1 Cs3 -150.91(14) . . . . ?
Cs3 O1 C1 Cs1 150.91(14) . . . . ?
O1 C1 C2 C3 -3.1(10) . . . . ?
C11 C1 C2 C3 177.9(6) . . . . ?
Cs3 C1 C2 C3 64.9(6) . . . . ?
Cs1 C1 C2 C3 -63.1(6) . . . . ?
O1 C1 C2 Cs1 60.1(5) . . . . ?
C11 C1 C2 Cs1 -119.0(5) . . . . ?
Cs3 C1 C2 Cs1 127.99(18) . . . . ?
O1 C1 C2 Cs3 -67.9(5) . . . . ?
C11 C1 C2 Cs3 113.1(5) . . . . ?
Cs1 C1 C2 Cs3 -127.99(18) . . . . ?
C1 C2 C3 C4 -13.1(11) . . . . ?
Cs1 C2 C3 C4 -73.9(7) . . . . ?
Cs3 C2 C3 C4 38.4(7) . . . . ?
C1 C2 C3 C5 162.7(6) . . . . ?
Cs1 C2 C3 C5 101.9(5) . . . . ?
Cs3 C2 C3 C5 -145.9(4) . . . . ?
C1 C2 C3 Cs1 60.8(6) . . . . ?
Cs3 C2 C3 Cs1 112.26(12) . . . . ?
C2 C3 C4 Cs1 69.8(6) . . . . ?
C5 C3 C4 Cs1 -105.9(5) . . . . ?
C2 C3 C4 Cs3 -38.6(7) . . . . ?
C5 C3 C4 Cs3 145.8(5) . . . . ?
Cs1 C3 C4 Cs3 -108.34(14) . . . . ?
C4 C3 C5 C6 -49.0(9) . . . . ?
C2 C3 C5 C6 134.8(6) . . . . ?
Cs1 C3 C5 C6 -142.4(5) . . . . ?
C4 C3 C5 C10 128.7(7) . . . . ?
C2 C3 C5 C10 -47.5(8) . . . . ?
Cs1 C3 C5 C10 35.2(6) . . . . ?
C10 C5 C6 C7 -1.7(10) . . . . ?
C3 C5 C6 C7 176.0(6) . . . . ?
C5 C6 C7 C8 0.2(11) . . . . ?
C6 C7 C8 C9 -0.3(12) . . . . ?
C7 C8 C9 C10 2.0(12) . . . . ?
C8 C9 C10 C5 -3.6(11) . . . . ?
C6 C5 C10 C9 3.4(9) . . . . ?
C3 C5 C10 C9 -174.4(6) . . . . ?
O1 C1 C11 C16 -14.2(9) . . . . ?
C2 C1 C11 C16 164.8(6) . . . . ?
Cs3 C1 C11 C16 -85.2(6) . . . . ?
Cs1 C1 C11 C16 66.9(7) . . . . ?
O1 C1 C11 C12 160.5(7) . . . . ?
C2 C1 C11 C12 -20.4(10) . . . . ?
Cs3 C1 C11 C12 89.6(7) . . . . ?
Cs1 C1 C11 C12 -118.3(7) . . . . ?
C16 C11 C12 C13 -4.4(13) . . . . ?
C1 C11 C12 C13 -179.2(8) . . . . ?
C11 C12 C13 C14 2.0(17) . . . . ?
C12 C13 C14 C15 0.6(19) . . . . ?
C13 C14 C15 C16 -0.6(17) . . . . ?
C12 C11 C16 C15 4.3(12) . . . . ?
C1 C11 C16 C15 179.4(7) . . . . ?
C14 C15 C16 C11 -1.9(15) . . . . ?
C20 O7 C17 C18 20.5(13) . . . . ?
Cs3 O7 C17 C18 -175.1(7) . . . . ?
C20 O7 C17 Cs3 -164.4(10) . . . . ?
O7 C17 C18 C19 4.1(13) . . . . ?
Cs3 C17 C18 C19 -4(2) . . . . ?
C17 C18 C19 C20 -26.0(13) . . . . ?
C17 O7 C20 C19 -37.7(12) . . . . ?
Cs3 O7 C20 C19 163.9(7) . . . . ?
C18 C19 C20 O7 38.6(11) . . . . ?
Cs3 O2 C21 C22 157.9(6) . . . . ?
Cs2 O2 C21 C22 70.0(5) . . . . ?
Cs4 O2 C21 C22 -67.5(5) . . . . ?
Cs3 O2 C21 C31 -19.4(12) . . . . ?
Cs2 O2 C21 C31 -107.4(4) . . . . ?
Cs4 O2 C21 C31 115.2(4) . . . . ?
Cs3 O2 C21 Cs2 88.0(9) . . . . ?
Cs4 O2 C21 Cs2 -137.48(12) . . . . ?
Cs3 O2 C21 Cs4 -134.6(9) . . . . ?
Cs2 O2 C21 Cs4 137.48(12) . . . . ?
O2 C21 C22 C23 0.9(9) . . . . ?
C31 C21 C22 C23 178.1(5) . . . . ?
Cs2 C21 C22 C23 64.7(6) . . . . ?
Cs4 C21 C22 C23 -58.6(6) . . . . ?
O2 C21 C22 Cs2 -63.9(5) . . . . ?
C31 C21 C22 Cs2 113.4(5) . . . . ?
Cs4 C21 C22 Cs2 -123.32(13) . . . . ?
O2 C21 C22 Cs4 59.5(5) . . . . ?
C31 C21 C22 Cs4 -123.3(5) . . . . ?
Cs2 C21 C22 Cs4 123.32(13) . . . . ?
C21 C22 C23 C24 -1.8(10) . . . . ?
Cs2 C22 C23 C24 58.3(6) . . . . ?
Cs4 C22 C23 C24 -58.1(6) . . . . ?
C21 C22 C23 C25 179.4(6) . . . . ?
Cs2 C22 C23 C25 -120.5(5) . . . . ?
Cs4 C22 C23 C25 123.1(5) . . . . ?
C21 C22 C23 Cs2 -60.1(5) . . . . ?
Cs4 C22 C23 Cs2 -116.42(11) . . . . ?
C21 C22 C23 Cs4 56.3(6) . . . . ?
Cs2 C22 C23 Cs4 116.42(11) . . . . ?
C22 C23 C24 Cs4 60.6(6) . . . . ?
C25 C23 C24 Cs4 -120.6(5) . . . . ?
Cs2 C23 C24 Cs4 117.63(14) . . . . ?
C22 C23 C24 Cs2 -57.0(6) . . . . ?
C25 C23 C24 Cs2 121.8(5) . . . . ?
Cs4 C23 C24 Cs2 -117.63(14) . . . . ?
C24 C23 C25 C30 -123.5(7) . . . . ?
C22 C23 C25 C30 55.5(8) . . . . ?
Cs2 C23 C25 C30 -31.5(8) . . . . ?
Cs4 C23 C25 C30 149.5(6) . . . . ?
C24 C23 C25 C26 57.2(8) . . . . ?
C22 C23 C25 C26 -123.8(6) . . . . ?
Cs2 C23 C25 C26 149.2(5) . . . . ?
Cs4 C23 C25 C26 -29.8(7) . . . . ?
C30 C25 C26 C27 -0.2(11) . . . . ?
C23 C25 C26 C27 179.1(7) . . . . ?
C25 C26 C27 C28 2.1(14) . . . . ?
C26 C27 C28 C29 -0.8(17) . . . . ?
C27 C28 C29 C30 -2.4(16) . . . . ?
C26 C25 C30 C29 -2.9(11) . . . . ?
C23 C25 C30 C29 177.8(7) . . . . ?
C28 C29 C30 C25 4.2(14) . . . . ?
O2 C21 C31 C36 18.9(8) . . . . ?
C22 C21 C31 C36 -158.6(6) . . . . ?
Cs2 C21 C31 C36 -61.8(7) . . . . ?
Cs4 C21 C31 C36 98.5(6) . . . . ?
O2 C21 C31 C32 -160.2(6) . . . . ?
C22 C21 C31 C32 22.3(9) . . . . ?
Cs2 C21 C31 C32 119.1(6) . . . . ?
Cs4 C21 C31 C32 -80.6(7) . . . . ?
C36 C31 C32 C33 -0.8(11) . . . . ?
C21 C31 C32 C33 178.3(7) . . . . ?
C31 C32 C33 C34 0.2(14) . . . . ?
C32 C33 C34 C35 1.7(16) . . . . ?
C33 C34 C35 C36 -2.9(16) . . . . ?
C32 C31 C36 C35 -0.4(12) . . . . ?
C21 C31 C36 C35 -179.6(8) . . . . ?
C34 C35 C36 C31 2.3(15) . . . . ?
Cs4 O3 C37 C38 171.3(6) . . . . ?
Cs5 O3 C37 C38 70.4(6) . . . . ?
Cs3 O3 C37 C38 -75.5(6) . . . . ?
Cs4 O3 C37 C47A -0.9(19) . . . . ?
Cs5 O3 C37 C47A -101.8(14) . . . . ?
Cs3 O3 C37 C47A 112.3(14) . . . . ?
Cs4 O3 C37 C47 -17.9(14) . . . . ?
Cs5 O3 C37 C47 -118.8(8) . . . . ?
Cs3 O3 C37 C47 95.3(8) . . . . ?
Cs4 O3 C37 Cs3 -113.2(9) . . . . ?
Cs5 O3 C37 Cs3 145.89(12) . . . . ?
Cs4 O3 C37 Cs5 100.9(9) . . . . ?
Cs3 O3 C37 Cs5 -145.89(12) . . . . ?
O3 C37 C38 C39 1.7(10) . . . . ?
C47A C37 C38 C39 174.2(15) . . . . ?
C47 C37 C38 C39 -168.4(9) . . . . ?
Cs3 C37 C38 C39 -68.6(6) . . . . ?
Cs5 C37 C38 C39 65.5(6) . . . . ?
O3 C37 C38 Cs3 70.3(5) . . . . ?
C47A C37 C38 Cs3 -117.1(14) . . . . ?
C47 C37 C38 Cs3 -99.8(9) . . . . ?
Cs5 C37 C38 Cs3 134.15(16) . . . . ?
O3 C37 C38 Cs5 -63.9(5) . . . . ?
C47A C37 C38 Cs5 108.7(14) . . . . ?
C47 C37 C38 Cs5 126.0(9) . . . . ?
Cs3 C37 C38 Cs5 -134.15(16) . . . . ?
C37 C38 C39 C40 2.9(10) . . . . ?
Cs3 C38 C39 C40 -58.4(6) . . . . ?
Cs5 C38 C39 C40 63.6(6) . . . . ?
C37 C38 C39 C41 -177.4(6) . . . . ?
Cs3 C38 C39 C41 121.3(5) . . . . ?
Cs5 C38 C39 C41 -116.7(5) . . . . ?
C37 C38 C39 Cs5 -60.7(6) . . . . ?
Cs3 C38 C39 Cs5 -121.96(14) . . . . ?
C37 C38 C39 Cs3 61.3(6) . . . . ?
Cs5 C38 C39 Cs3 121.96(14) . . . . ?
C38 C39 C40 Cs3 55.2(6) . . . . ?
C41 C39 C40 Cs3 -124.4(5) . . . . ?
Cs5 C39 C40 Cs3 116.40(13) . . . . ?
C38 C39 C40 Cs5 -61.2(6) . . . . ?
C41 C39 C40 Cs5 119.2(5) . . . . ?
Cs3 C39 C40 Cs5 -116.40(13) . . . . ?
C40 C39 C41 C42 46.1(9) . . . . ?
C38 C39 C41 C42 -133.6(6) . . . . ?
Cs5 C39 C41 C42 140.3(5) . . . . ?
Cs3 C39 C41 C42 -49.4(7) . . . . ?
C40 C39 C41 C46 -132.4(7) . . . . ?
C38 C39 C41 C46 47.9(8) . . . . ?
Cs5 C39 C41 C46 -38.2(7) . . . . ?
Cs3 C39 C41 C46 132.1(5) . . . . ?
C46 C41 C42 C43 -0.1(10) . . . . ?
C39 C41 C42 C43 -178.7(6) . . . . ?
C41 C42 C43 C44 0.0(12) . . . . ?
C42 C43 C44 C45 0.2(13) . . . . ?
C43 C44 C45 C46 -0.3(14) . . . . ?
C44 C45 C46 C41 0.2(13) . . . . ?
C42 C41 C46 C45 0.0(11) . . . . ?
C39 C41 C46 C45 178.6(7) . . . . ?
O3 C37 C47 C52 154.7(12) . . . . ?
C38 C37 C47 C52 -34.1(18) . . . . ?
Cs3 C37 C47 C52 -126.2(13) . . . . ?
Cs5 C37 C47 C52 72.0(17) . . . . ?
O3 C37 C47 C48 -22.7(16) . . . . ?
C38 C37 C47 C48 148.5(12) . . . . ?
Cs3 C37 C47 C48 56.4(15) . . . . ?
Cs5 C37 C47 C48 -105.4(12) . . . . ?
C52 C47 C48 C49 1(2) . . . . ?
C37 C47 C48 C49 178.7(14) . . . . ?
C52 C47 C48 Cs3 138.0(16) . . . . ?
C37 C47 C48 Cs3 -44.8(11) . . . . ?
C47 C48 C49 C50 0(2) . . . . ?
Cs3 C48 C49 C50 -100.2(18) . . . . ?
C48 C49 C50 C51 0(3) . . . . ?
C49 C50 C51 C52 -1(3) . . . . ?
C48 C47 C52 C51 -3(2) . . . . ?
C37 C47 C52 C51 -179.8(14) . . . . ?
C50 C51 C52 C47 2(2) . . . . ?
C56 O9 C53 C54 51(2) . . . . ?
Cs4 O9 C53 C54 -138.3(11) . . . . ?
O9 C53 C54 C55 -40(2) . . . . ?
C53A C54 C55 C56 -19(2) . . . . ?
C53 C54 C55 C56 14.2(19) . . . . ?
C53A O9 C56 C55 -10(2) . . . . ?
C53 O9 C56 C55 -43.9(16) . . . . ?
Cs4 O9 C56 C55 144.6(9) . . . . ?
C54 C55 C56 O9 17.3(15) . . . . ?
Cs5 O4 C57 C58 170.4(9) . . . . ?
Cs4 O4 C57 C58 -74.8(5) . . . . ?
Cs6 O4 C57 C58 68.9(5) . . . . ?
Cs5 O4 C57 C67 -10.0(15) . . . . ?
Cs4 O4 C57 C67 104.9(4) . . . . ?
Cs6 O4 C57 C67 -111.5(4) . . . . ?
Cs5 O4 C57 Cs4 -114.8(12) . . . . ?
Cs6 O4 C57 Cs4 143.61(12) . . . . ?
Cs5 O4 C57 Cs6 101.5(12) . . . . ?
Cs4 O4 C57 Cs6 -143.61(12) . . . . ?
O4 C57 C58 C59 -1.2(9) . . . . ?
C67 C57 C58 C59 179.2(5) . . . . ?
Cs4 C57 C58 C59 -65.6(6) . . . . ?
Cs6 C57 C58 C59 64.3(5) . . . . ?
O4 C57 C58 Cs6 -65.5(5) . . . . ?
C67 C57 C58 Cs6 114.9(5) . . . . ?
Cs4 C57 C58 Cs6 -129.90(15) . . . . ?
O4 C57 C58 Cs4 64.4(5) . . . . ?
C67 C57 C58 Cs4 -115.2(5) . . . . ?
Cs6 C57 C58 Cs4 129.90(15) . . . . ?
C57 C58 C59 C60 2.6(10) . . . . ?
Cs6 C58 C59 C60 64.9(6) . . . . ?
Cs4 C58 C59 C60 -55.3(6) . . . . ?
C57 C58 C59 C61 -175.6(5) . . . . ?
Cs6 C58 C59 C61 -113.3(5) . . . . ?
Cs4 C58 C59 C61 126.6(4) . . . . ?
C57 C58 C59 Cs6 -62.3(5) . . . . ?
Cs4 C58 C59 Cs6 -120.18(12) . . . . ?
C57 C58 C59 Cs4 57.9(5) . . . . ?
Cs6 C58 C59 Cs4 120.18(12) . . . . ?
C58 C59 C60 Cs6 -63.8(6) . . . . ?
C61 C59 C60 Cs6 114.3(5) . . . . ?
Cs4 C59 C60 Cs6 -117.78(14) . . . . ?
C58 C59 C60 Cs4 53.9(6) . . . . ?
C61 C59 C60 Cs4 -127.9(5) . . . . ?
Cs6 C59 C60 Cs4 117.78(14) . . . . ?
C60 C59 C61 C66 133.3(6) . . . . ?
C58 C59 C61 C66 -48.3(7) . . . . ?
Cs6 C59 C61 C66 -135.4(5) . . . . ?
Cs4 C59 C61 C66 39.2(7) . . . . ?
C60 C59 C61 C62 -47.6(8) . . . . ?
C58 C59 C61 C62 130.8(6) . . . . ?
Cs6 C59 C61 C62 43.6(6) . . . . ?
Cs4 C59 C61 C62 -141.7(5) . . . . ?
C66 C61 C62 C63 0.1(9) . . . . ?
C59 C61 C62 C63 -178.9(6) . . . . ?
C61 C62 C63 C64 0.0(11) . . . . ?
C62 C63 C64 C65 -0.6(11) . . . . ?
C63 C64 C65 C66 1.0(11) . . . . ?
C64 C65 C66 C61 -0.9(10) . . . . ?
C62 C61 C66 C65 0.3(9) . . . . ?
C59 C61 C66 C65 179.4(6) . . . . ?
O4 C57 C67 C72 -15.5(7) . . . . ?
C58 C57 C67 C72 164.2(5) . . . . ?
Cs4 C57 C67 C72 61.7(6) . . . . ?
Cs6 C57 C67 C72 -101.0(5) . . . . ?
O4 C57 C67 C68 163.7(5) . . . . ?
C58 C57 C67 C68 -16.6(8) . . . . ?
Cs4 C57 C67 C68 -119.0(5) . . . . ?
Cs6 C57 C67 C68 78.2(6) . . . . ?
C72 C67 C68 C69 -0.9(10) . . . . ?
C57 C67 C68 C69 179.9(6) . . . . ?
C67 C68 C69 C70 0.6(11) . . . . ?
C68 C69 C70 C71 -0.6(12) . . . . ?
C69 C70 C71 C72 1.0(11) . . . . ?
C68 C67 C72 C71 1.3(9) . . . . ?
C57 C67 C72 C71 -179.5(6) . . . . ?
C70 C71 C72 C67 -1.3(10) . . . . ?
C76 O11 C73 C74 -24.0(12) . . . . ?
Cs6 O11 C73 C74 128.0(7) . . . . ?
O11 C73 C74 C75 32.3(11) . . . . ?
C73 C74 C75 C76 -28.4(13) . . . . ?
C73 O11 C76 C75 4.9(13) . . . . ?
Cs6 O11 C76 C75 -150.1(8) . . . . ?
C74 C75 C76 O11 15.3(13) . . . . ?
C80 O10 C77 C78 -36(4) . . . . ?
Cs5 O10 C77 C78 157(2) . . . . ?
O10 C77 C78 C79 47(4) . . . . ?
C77 C78 C79 C80 -42(5) . . . . ?
C77 O10 C80 C79 9(4) . . . . ?
Cs5 O10 C80 C79 179(2) . . . . ?
C78 C79 C80 O10 25(5) . . . . ?
Cs6 O5 C81 C82 -176.7(4) . . . . ?
Cs5 O5 C81 C82 70.2(6) . . . . ?
Cs1 O5 C81 C82 -75.1(6) 1_565 . . . ?
Cs6 O5 C81 C85 2.1(8) . . . . ?
Cs5 O5 C81 C85 -110.9(4) . . . . ?
Cs1 O5 C81 C85 103.8(5) 1_565 . . . ?
Cs6 O5 C81 Cs1 -101.7(4) . . . 1_565 ?
Cs5 O5 C81 Cs1 145.27(12) . . . 1_565 ?
Cs6 O5 C81 Cs5 113.1(4) . . . . ?
Cs1 O5 C81 Cs5 -145.27(12) 1_565 . . . ?
O5 C81 C82 C83 -1.3(11) . . . . ?
C85 C81 C82 C83 179.9(6) . . . . ?
Cs1 C81 C82 C83 -72.5(7) 1_565 . . . ?
Cs5 C81 C82 C83 57.9(7) . . . . ?
O5 C81 C82 Cs1 71.2(6) . . . 1_565 ?
C85 C81 C82 Cs1 -107.6(5) . . . 1_565 ?
Cs5 C81 C82 Cs1 130.40(17) . . . 1_565 ?
O5 C81 C82 Cs5 -59.2(5) . . . . ?
C85 C81 C82 Cs5 122.0(5) . . . . ?
Cs1 C81 C82 Cs5 -130.40(17) 1_565 . . . ?
C81 C82 C83 C84 11.6(12) . . . . ?
Cs1 C82 C83 C84 -52.9(8) 1_565 . . . ?
Cs5 C82 C83 C84 64.7(8) . . . . ?
C81 C82 C83 C90B -159.7(9) . . . . ?
Cs1 C82 C83 C90B 135.7(9) 1_565 . . . ?
Cs5 C82 C83 C90B -106.7(9) . . . . ?
C81 C82 C83 C90A -172.9(7) . . . . ?
Cs1 C82 C83 C90A 122.5(6) 1_565 . . . ?
Cs5 C82 C83 C90A -119.9(6) . . . . ?
C81 C82 C83 Cs5 -53.0(6) . . . . ?
Cs1 C82 C83 Cs5 -117.60(15) 1_565 . . . ?
C81 C82 C83 Cs1 64.6(6) . . . 1_565 ?
Cs5 C82 C83 Cs1 117.60(15) . . . 1_565 ?
C82 C83 C84 Cs1 50.4(7) . . . 1_565 ?
C90B C83 C84 Cs1 -136.9(7) . . . 1_565 ?
C90A C83 C84 Cs1 -124.5(8) . . . 1_565 ?
Cs5 C83 C84 Cs1 115.06(14) . . . 1_565 ?
C82 C83 C84 Cs5 -64.6(7) . . . . ?
C90B C83 C84 Cs5 108.0(7) . . . . ?
C90A C83 C84 Cs5 120.5(8) . . . . ?
Cs1 C83 C84 Cs5 -115.06(14) 1_565 . . . ?
O5 C81 C85 C90 -138.5(6) . . . . ?
C82 C81 C85 C90 40.5(9) . . . . ?
Cs1 C81 C85 C90 -53.8(7) 1_565 . . . ?
Cs5 C81 C85 C90 146.2(5) . . . . ?
O5 C81 C85 C86 42.1(8) . . . . ?
C82 C81 C85 C86 -139.0(6) . . . . ?
Cs1 C81 C85 C86 126.8(5) 1_565 . . . ?
Cs5 C81 C85 C86 -33.2(7) . . . . ?
C90 C85 C86 C87 0.1(9) . . . . ?
C81 C85 C86 C87 179.6(6) . . . . ?
C90 C85 C86 Cs6 132.0(5) . . . . ?
C81 C85 C86 Cs6 -48.5(5) . . . . ?
C85 C86 C87 C88 1.6(10) . . . . ?
Cs6 C86 C87 C88 -121.0(6) . . . . ?
C86 C87 C88 C89 -1.9(11) . . . . ?
C87 C88 C89 C90 0.4(12) . . . . ?
C88 C89 C90 C85 1.3(12) . . . . ?
C86 C85 C90 C89 -1.6(10) . . . . ?
C81 C85 C90 C89 179.0(6) . . . . ?
Cs1 O6 C91 C92 150.0(6) 1_565 . . . ?
Cs6 O6 C91 C92 -73.5(5) . . . . ?
Cs2 O6 C91 C92 65.2(5) 1_565 . . . ?
Cs1 O6 C91 C101 -33.1(11) 1_565 . . . ?
Cs6 O6 C91 C101 103.4(4) . . . . ?
Cs2 O6 C91 C101 -117.9(4) 1_565 . . . ?
Cs1 O6 C91 Cs6 -136.5(8) 1_565 . . . ?
Cs2 O6 C91 Cs6 138.65(12) 1_565 . . . ?
Cs1 O6 C91 Cs2 84.8(8) 1_565 . . 1_565 ?
Cs6 O6 C91 Cs2 -138.65(12) . . . 1_565 ?
O6 C91 C92 C93 1.1(9) . . . . ?
C101 C91 C92 C93 -175.8(5) . . . . ?
Cs6 C91 C92 C93 -64.6(6) . . . . ?
Cs2 C91 C92 C93 60.1(5) 1_565 . . . ?
O6 C91 C92 Cs2 -59.0(5) . . . 1_565 ?
C101 C91 C92 Cs2 124.2(5) . . . 1_565 ?
Cs6 C91 C92 Cs2 -124.67(13) . . . 1_565 ?
O6 C91 C92 Cs6 65.6(5) . . . . ?
C101 C91 C92 Cs6 -111.2(5) . . . . ?
Cs2 C91 C92 Cs6 124.67(13) 1_565 . . . ?
C91 C92 C93 C94 1.1(10) . . . . ?
Cs2 C92 C93 C94 59.8(6) 1_565 . . . ?
Cs6 C92 C93 C94 -57.2(6) . . . . ?
C91 C92 C93 C95 -177.3(5) . . . . ?
Cs2 C92 C93 C95 -118.6(4) 1_565 . . . ?
Cs6 C92 C93 C95 124.4(4) . . . . ?
C91 C92 C93 Cs2 -58.7(5) . . . 1_565 ?
Cs6 C92 C93 Cs2 -117.02(11) . . . 1_565 ?
C91 C92 C93 Cs6 58.3(5) . . . . ?
Cs2 C92 C93 Cs6 117.02(11) 1_565 . . . ?
C92 C93 C94 Cs2 -61.8(6) . . . 1_565 ?
C95 C93 C94 Cs2 116.5(5) . . . 1_565 ?
Cs6 C93 C94 Cs2 -117.71(13) . . . 1_565 ?
C92 C93 C94 Cs6 55.9(6) . . . . ?
C95 C93 C94 Cs6 -125.8(5) . . . . ?
Cs2 C93 C94 Cs6 117.71(13) 1_565 . . . ?
C94 C93 C95 C96 -49.7(8) . . . . ?
C92 C93 C95 C96 128.8(6) . . . . ?
Cs2 C93 C95 C96 37.9(7) 1_565 . . . ?
Cs6 C93 C95 C96 -144.1(5) . . . . ?
C94 C93 C95 C100 130.7(6) . . . . ?
C92 C93 C95 C100 -50.7(7) . . . . ?
Cs2 C93 C95 C100 -141.7(5) 1_565 . . . ?
Cs6 C93 C95 C100 36.3(7) . . . . ?
C100 C95 C96 C97 1.7(10) . . . . ?
C93 C95 C96 C97 -177.9(6) . . . . ?
C95 C96 C97 C98 -1.9(12) . . . . ?
C96 C97 C98 C99 1.6(13) . . . . ?
C97 C98 C99 C100 -1.1(13) . . . . ?
C96 C95 C100 C99 -1.2(10) . . . . ?
C93 C95 C100 C99 178.4(6) . . . . ?
C98 C99 C100 C95 0.9(12) . . . . ?
O6 C91 C101 C106 -28.4(8) . . . . ?
C92 C91 C101 C106 148.7(6) . . . . ?
Cs6 C91 C101 C106 50.4(6) . . . . ?
Cs2 C91 C101 C106 -110.4(5) 1_565 . . . ?
O6 C91 C101 C102 150.3(6) . . . . ?
C92 C91 C101 C102 -32.7(8) . . . . ?
Cs6 C91 C101 C102 -130.9(5) . . . . ?
Cs2 C91 C101 C102 68.2(7) 1_565 . . . ?
C106 C101 C102 C103 -0.7(10) . . . . ?
C91 C101 C102 C103 -179.3(6) . . . . ?
C101 C102 C103 C104 0.1(11) . . . . ?
C102 C103 C104 C105 -0.4(12) . . . . ?
C103 C104 C105 C106 1.4(13) . . . . ?
C102 C101 C106 C105 1.7(10) . . . . ?
C91 C101 C106 C105 -179.6(6) . . . . ?
C104 C105 C106 C101 -2.1(11) . . . . ?
C110 O8 C107 C108 25.3(11) . . . . ?
O8 C107 C108 C109 -36.9(10) . . . . ?
C107 C108 C109 C110 34.2(11) . . . . ?
C107 O8 C110 C109 -3.0(12) . . . . ?
C108 C109 C110 O8 -20.2(12) . . . . ?
C113 C114 O12 C111 -30(4) . . . . ?
Cs2 C114 O12 C111 110(3) 1_565 . . . ?
C113 C114 O12 Cs2 -140(3) . . . 1_565 ?
C113 C114 O12 Cs1 144(2) . . . 1_565 ?
Cs2 C114 O12 Cs1 -75.2(10) 1_565 . . 1_565 ?
C114 O12 C111 C112 -12(4) . . . . ?
Cs2 O12 C111 C112 89(3) 1_565 . . . ?
Cs1 O12 C111 C112 176(3) 1_565 . . . ?
O12 C111 C112 C113 50(4) . . . . ?
O12 C114 C113 C112 57(4) . . . . ?
Cs2 C114 C113 C112 -6(5) 1_565 . . . ?
C111 C112 C113 C114 -63(3) . . . . ?
C118 O13 C115 C116 9(2) . . . . ?
Cs1 O13 C115 C116 154.3(12) 1_565 . . . ?
O13 C115 C116 C117 -7(2) . . . . ?
C115 C116 C117 C118 2(2) . . . . ?
C115 O13 C118 C117 -7.2(17) . . . . ?
Cs1 O13 C118 C117 -146.9(9) 1_565 . . . ?
C116 C117 C118 O13 4(2) . . . . ?
C90A C85A C86A C87A 0.0 . . . . ?
C85A C86A C87A C88A 0.0 . . . . ?
C86A C87A C88A C89A 0.0 . . . . ?
C87A C88A C89A C90A 0.0 . . . . ?
C88A C89A C90A C85A 0.0 . . . . ?
C88A C89A C90A C83 -175.0(10) . . . . ?
C86A C85A C90A C89A 0.0 . . . . ?
C86A C85A C90A C83 174.8(11) . . . . ?
C84 C83 C90A C89A 21.5(12) . . . . ?
C82 C83 C90A C89A -154.1(7) . . . . ?
Cs5 C83 C90A C89A 117.8(6) . . . . ?
Cs1 C83 C90A C89A -75.0(9) 1_565 . . . ?
C84 C83 C90A C85A -153.4(8) . . . . ?
C82 C83 C90A C85A 31.0(10) . . . . ?
Cs5 C83 C90A C85A -57.1(10) . . . . ?
Cs1 C83 C90A C85A 110.1(8) 1_565 . . . ?
C90B C85B C86B C87B 0.0 . . . . ?
C85B C86B C87B C88B 0.0 . . . . ?
C86B C87B C88B C89B 0.0 . . . . ?
C87B C88B C89B C90B 0.0 . . . . ?
C88B C89B C90B C85B 0.0 . . . . ?
C88B C89B C90B C83 179.6(13) . . . . ?
C86B C85B C90B C89B 0.0 . . . . ?
C86B C85B C90B C83 -179.7(12) . . . . ?
C84 C83 C90B C89B -30.9(12) . . . . ?
C82 C83 C90B C89B 141.7(10) . . . . ?
Cs5 C83 C90B C89B 52.3(11) . . . . ?
Cs1 C83 C90B C89B -118.9(11) 1_565 . . . ?
C84 C83 C90B C85B 148.7(8) . . . . ?
C82 C83 C90B C85B -38.6(13) . . . . ?
Cs5 C83 C90B C85B -128.1(7) . . . . ?
Cs1 C83 C90B C85B 60.8(14) 1_565 . . . ?
O3 C37 C47A C48A -36(3) . . . . ?
C38 C37 C47A C48A 151(2) . . . . ?
Cs3 C37 C47A C48A 52(3) . . . . ?
Cs5 C37 C47A C48A -115(2) . . . . ?
O3 C37 C47A C52A 144(3) . . . . ?
C38 C37 C47A C52A -28(4) . . . . ?
Cs3 C37 C47A C52A -127(3) . . . . ?
Cs5 C37 C47A C52A 65(4) . . . . ?
C37 C47A C48A C49A 177(3) . . . . ?
C52A C47A C48A C49A -3(5) . . . . ?
C52A C51A C50A C49A -1(5) . . . . ?
C50A C51A C52A C47A 6(4) . . . . ?
C48A C47A C52A C51A -3(4) . . . . ?
C37 C47A C52A C51A 176(3) . . . . ?
C51A C50A C49A C48A -5(5) . . . . ?
C47A C48A C49A C50A 8(5) . . . . ?
C218 O13 C215 C216 -27(2) . . . . ?
Cs1 O13 C215 C216 164.6(13) 1_565 . . . ?
C215 O13 C218 C217 39(2) . . . . ?
Cs1 O13 C218 C217 -157.8(12) 1_565 . . . ?
O13 C218 C217 C216 -33(2) . . . . ?
C218 C217 C216 C215 14(3) . . . . ?
O13 C215 C216 C217 9(3) . . . . ?
C79A C78A C77A O10 -4(3) . . . . ?
C80A O10 C77A C78A 21(2) . . . . ?
Cs5 O10 C77A C78A -163.1(16) . . . . ?
C77A C78A C79A C80A -11(3) . . . . ?
C77A O10 C80A C79A -28(2) . . . . ?
Cs5 O10 C80A C79A 156.1(12) . . . . ?
C78A C79A C80A O10 25(3) . . . . ?
C214 O12A C211 C212 -32.1(15) . . . . ?
Cs2 O12A C211 C212 133.4(10) 1_565 . . . ?
C213 C212 C211 O12A 13.8(18) . . . . ?
C211 C212 C213 C214 8(2) . . . . ?
C211 O12A C214 C213 38.7(16) . . . . ?
Cs2 O12A C214 C213 -128.1(11) 1_565 . . . ?
C211 O12A C214 Cs2 166.8(14) . . . 1_565 ?
C211 O12A C214 Cs1 -142.8(9) . . . 1_565 ?
Cs2 O12A C214 Cs1 50.4(8) 1_565 . . 1_565 ?
C212 C213 C214 O12A -26.0(17) . . . . ?
C212 C213 C214 Cs2 -65.5(17) . . . 1_565 ?
C212 C213 C214 Cs1 159(4) . . . 1_565 ?
C56 O9 C53A C54 -2(3) . . . . ?
Cs4 O9 C53A C54 -159.2(15) . . . . ?
C56 O9 C53A Cs4 157(2) . . . . ?
C55 C54 C53A O9 13(3) . . . . ?
C55 C54 C53A Cs4 -11(4) . . . . ?
C123 O14 C120 C121 25(5) . . . . ?
O14 C120 C121 C122 -47(3) . . . . ?
C120 C121 C122 C123 52(2) . . . . ?
C120 O14 C123 C122 8(5) . . . . ?
C121 C122 C123 O14 -38(4) . . . . ?

_refine_diff_density_max         1.027
_refine_diff_density_min         -1.570
_refine_diff_density_rms         0.103


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive


#===END


