# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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 
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data_155am22hv849nacnaccs_0ma
_database_code_depnum_ccdc_archive 'CCDC 2256945'
loop_
_audit_author_name
_audit_author_address
'Antonio Martinez-Martinez'
;University of Huelva
Spain
;
_audit_update_record             
;
2023-04-17 deposited with the CCDC.	2023-06-15 downloaded from the CCDC.
;
_audit_creation_date             2023-01-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H41 Cs N2'
_chemical_formula_sum            'C29 H41 Cs N2'
_chemical_formula_weight         550.55
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   20.7640(3)
_cell_length_b                   10.7073(2)
_cell_length_c                   12.7363(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2831.62(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9565
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      31.37
_cell_measurement_theta_min      2.73
_shelx_estimated_absorpt_T_max   0.708
_shelx_estimated_absorpt_T_min   0.633
_exptl_absorpt_coefficient_mu    1.325
_exptl_absorpt_correction_T_max  0.1199
_exptl_absorpt_correction_T_min  0.0743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1320 before and 0.0599 after correction.
The Ratio of minimum to maximum transmission is 0.6197.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            105261
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.538
_diffrn_reflns_theta_min         2.485
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker D8 Quest'
_diffrn_measurement_device_type  'Bruker CHi Fixed Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.923
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                8561
_reflns_number_total             9463
_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       'Bruker Apex3, 2020'
_computing_data_collection       'Bruker Apex3, 2020'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL 2018/3 (Sheldrick, 2015)'
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Flack x determined using 3724 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         9463
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0250
_refine_ls_restrained_S_all      1.036
_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)+(0.0243P)²+0.8804P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0579
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C24(H24), C27(H27), C12(H12), C15(H15)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C20(H20), C21(H21), C22(H22), C8(H8), C9(H9), C10(H10)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C5(H5A,H5B,H5C), C26(H26A,H26B,H26C), C25(H25A,H25B,H25C),
 C29(H29A,H29B,H29C), C28(H28A,H28B,H28C), C14(H14A,H14B,H14C), C13(H13A,H13B,
 H13C), C17(H17A,H17B,H17C), C16(H16A,H16B,H16C)
;
_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 0.57544(2) 0.45981(2) 0.39315(2) 0.03823(5) Uani 1 1 d . . . . .
N1 N 0.58421(9) 0.4864(2) 0.62535(18) 0.0266(4) Uani 1 1 d . . . . .
N2 N 0.69689(10) 0.4169(2) 0.50629(18) 0.0298(4) Uani 1 1 d . . . . .
C2 C 0.60118(15) 0.4939(4) 0.8162(2) 0.0430(7) Uani 1 1 d . . . . .
H2A H 0.581566 0.576898 0.822091 0.064 Uiso 1 1 calc R U . . .
H2B H 0.637933 0.488159 0.864258 0.064 Uiso 1 1 calc R U . . .
H2C H 0.569292 0.430090 0.834552 0.064 Uiso 1 1 calc R U . . .
C1 C 0.62410(12) 0.4733(2) 0.7041(2) 0.0282(5) Uani 1 1 d . . . . .
C3 C 0.68927(12) 0.4397(2) 0.6925(2) 0.0292(5) Uani 1 1 d . . . . .
H3 H 0.713676 0.434987 0.755455 0.035 Uiso 1 1 calc R U . . .
C4 C 0.72281(11) 0.4121(2) 0.5991(2) 0.0283(5) Uani 1 1 d . . . . .
C5 C 0.79335(13) 0.3764(3) 0.6121(3) 0.0406(6) Uani 1 1 d . . . . .
H5A H 0.806689 0.323592 0.553167 0.061 Uiso 1 1 calc R U . . .
H5B H 0.798951 0.330457 0.678050 0.061 Uiso 1 1 calc R U . . .
H5C H 0.819811 0.452174 0.613544 0.061 Uiso 1 1 calc R U . . .
C18 C 0.73115(11) 0.3881(3) 0.41400(18) 0.0306(6) Uani 1 1 d . . . . .
C19 C 0.72160(12) 0.2708(2) 0.36698(18) 0.0311(5) Uani 1 1 d . . . . .
C20 C 0.74966(15) 0.2471(3) 0.2691(2) 0.0390(6) Uani 1 1 d . . . . .
H20 H 0.743912 0.167729 0.237155 0.047 Uiso 1 1 calc R U . . .
C21 C 0.78545(15) 0.3369(3) 0.2181(2) 0.0433(7) Uani 1 1 d . . . . .
H21 H 0.803724 0.319712 0.151246 0.052 Uiso 1 1 calc R U . . .
C22 C 0.79459(16) 0.4516(3) 0.2646(3) 0.0442(7) Uani 1 1 d . . . . .
H22 H 0.819420 0.513057 0.229083 0.053 Uiso 1 1 calc R U . . .
C23 C 0.76816(14) 0.4800(3) 0.3629(2) 0.0411(7) Uani 1 1 d . . . . .
C24 C 0.68248(15) 0.1711(3) 0.4232(2) 0.0382(6) Uani 1 1 d . . . . .
H24 H 0.654151 0.214646 0.475111 0.046 Uiso 1 1 calc R U . . .
C26 C 0.7260(2) 0.0832(4) 0.4847(3) 0.0625(10) Uani 1 1 d . . . . .
H26A H 0.757197 0.044596 0.436928 0.094 Uiso 1 1 calc R U . . .
H26B H 0.699911 0.018043 0.517968 0.094 Uiso 1 1 calc R U . . .
H26C H 0.749059 0.130441 0.538928 0.094 Uiso 1 1 calc R U . . .
C25 C 0.6394(2) 0.0970(4) 0.3513(3) 0.0660(11) Uani 1 1 d . . . . .
H25A H 0.616026 0.154159 0.304756 0.099 Uiso 1 1 calc R U . . .
H25B H 0.608503 0.049008 0.393205 0.099 Uiso 1 1 calc R U . . .
H25C H 0.665558 0.039766 0.309088 0.099 Uiso 1 1 calc R U . . .
C27 C 0.77835(19) 0.6066(3) 0.4153(3) 0.0579(10) Uani 1 1 d . . . . .
H27 H 0.774829 0.592559 0.492724 0.069 Uiso 1 1 calc R U . . .
C29 C 0.7237(3) 0.6946(3) 0.3851(7) 0.0939(16) Uani 1 1 d . . . . .
H29A H 0.682890 0.661990 0.412462 0.141 Uiso 1 1 calc R U . . .
H29B H 0.721178 0.700913 0.308436 0.141 Uiso 1 1 calc R U . . .
H29C H 0.731787 0.777484 0.414950 0.141 Uiso 1 1 calc R U . . .
C28 C 0.8446(2) 0.6614(4) 0.3956(7) 0.0988(16) Uani 1 1 d . . . . .
H28A H 0.848404 0.685372 0.321622 0.148 Uiso 1 1 calc R U . . .
H28B H 0.877549 0.599016 0.412506 0.148 Uiso 1 1 calc R U . . .
H28C H 0.850684 0.735228 0.440018 0.148 Uiso 1 1 calc R U . . .
C6 C 0.51818(11) 0.5119(2) 0.63809(19) 0.0250(4) Uani 1 1 d . . . . .
C7 C 0.49556(12) 0.6370(2) 0.6376(2) 0.0284(5) Uani 1 1 d . . . . .
C8 C 0.42905(12) 0.6578(3) 0.6324(2) 0.0341(5) Uani 1 1 d . . . . .
H8 H 0.413416 0.741158 0.631734 0.041 Uiso 1 1 calc R U . . .
C9 C 0.38560(13) 0.5603(3) 0.6284(3) 0.0365(6) Uani 1 1 d . . . . .
H9 H 0.340705 0.576738 0.624416 0.044 Uiso 1 1 calc R U . . .
C10 C 0.40781(13) 0.4392(3) 0.6301(3) 0.0384(6) Uani 1 1 d . . . . .
H10 H 0.377746 0.372362 0.627938 0.046 Uiso 1 1 calc R U . . .
C11 C 0.47393(12) 0.4123(3) 0.6348(2) 0.0311(5) Uani 1 1 d . . . . .
C12 C 0.54275(14) 0.7448(2) 0.6398(3) 0.0381(6) Uani 1 1 d . . . . .
H12 H 0.585745 0.709616 0.659220 0.046 Uiso 1 1 calc R U . . .
C14 C 0.5499(3) 0.8051(5) 0.5339(4) 0.0806(16) Uani 1 1 d . . . . .
H14A H 0.567943 0.744595 0.484196 0.121 Uiso 1 1 calc R U . . .
H14B H 0.578851 0.877138 0.539476 0.121 Uiso 1 1 calc R U . . .
H14C H 0.507654 0.832953 0.508888 0.121 Uiso 1 1 calc R U . . .
C13 C 0.5264(2) 0.8437(4) 0.7210(4) 0.0680(13) Uani 1 1 d . . . . .
H13A H 0.486652 0.886601 0.700329 0.102 Uiso 1 1 calc R U . . .
H13B H 0.561630 0.904278 0.725348 0.102 Uiso 1 1 calc R U . . .
H13C H 0.520246 0.803950 0.789553 0.102 Uiso 1 1 calc R U . . .
C15 C 0.49658(15) 0.2782(3) 0.6368(3) 0.0459(7) Uani 1 1 d . . . . .
H15 H 0.544671 0.278607 0.632522 0.055 Uiso 1 1 calc R U . . .
C17 C 0.4710(3) 0.2031(4) 0.5432(4) 0.0647(12) Uani 1 1 d . . . . .
H17A H 0.478046 0.250247 0.478297 0.097 Uiso 1 1 calc R U . . .
H17B H 0.424781 0.187856 0.552433 0.097 Uiso 1 1 calc R U . . .
H17C H 0.493743 0.123031 0.539084 0.097 Uiso 1 1 calc R U . . .
C16 C 0.4775(3) 0.2126(4) 0.7393(4) 0.0800(15) Uani 1 1 d . . . . .
H16A H 0.494798 0.259368 0.799185 0.120 Uiso 1 1 calc R U . . .
H16B H 0.495125 0.127672 0.739770 0.120 Uiso 1 1 calc R U . . .
H16C H 0.430473 0.208837 0.744542 0.120 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 N1 2.977(2) . ?
Cs1 N2 2.941(2) . ?
Cs1 C18 3.334(2) . ?
Cs1 C19 3.663(2) . ?
Cs1 C6 3.798(2) 2_664 ?
Cs1 C6 3.385(2) . ?
Cs1 C7 3.721(2) 2_664 ?
Cs1 C8 3.552(3) 2_664 ?
Cs1 C9 3.475(3) 2_664 ?
Cs1 C10 3.538(3) 2_664 ?
Cs1 C11 3.708(3) 2_664 ?
Cs1 C11 3.765(3) . ?
N1 C1 1.308(3) . ?
N1 C6 1.407(3) . ?
N2 C4 1.300(3) . ?
N2 C18 1.408(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C1 1.522(4) . ?
C1 C3 1.408(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.409(4) . ?
C4 C5 1.523(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C18 C19 1.406(4) . ?
C18 C23 1.408(4) . ?
C19 C20 1.400(4) . ?
C19 C24 1.521(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.400(4) . ?
C23 C27 1.526(4) . ?
C24 H24 1.0000 . ?
C24 C26 1.522(5) . ?
C24 C25 1.506(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C29 1.525(6) . ?
C27 C28 1.516(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C6 C7 1.419(3) . ?
C6 C11 1.408(4) . ?
C7 C8 1.400(3) . ?
C7 C12 1.514(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.404(4) . ?
C11 C15 1.511(4) . ?
C12 H12 1.0000 . ?
C12 C14 1.504(5) . ?
C12 C13 1.518(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C17 1.533(6) . ?
C15 C16 1.535(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cs1 C18 83.32(5) . . ?
N1 Cs1 C19 95.31(5) . . ?
N1 Cs1 C6 24.50(5) . . ?
N1 Cs1 C6 150.87(5) . 2_664 ?
N1 Cs1 C7 156.94(6) . 2_664 ?
N1 Cs1 C8 164.62(6) . 2_664 ?
N1 Cs1 C9 162.94(6) . 2_664 ?
N1 Cs1 C10 154.91(7) . 2_664 ?
N1 Cs1 C11 40.08(6) . . ?
N1 Cs1 C11 149.66(6) . 2_664 ?
N2 Cs1 N1 58.37(6) . . ?
N2 Cs1 C18 24.94(6) . . ?
N2 Cs1 C19 41.22(6) . . ?
N2 Cs1 C6 150.53(5) . 2_664 ?
N2 Cs1 C6 82.84(6) . . ?
N2 Cs1 C7 136.48(6) . 2_664 ?
N2 Cs1 C8 115.17(6) . 2_664 ?
N2 Cs1 C9 105.44(6) . 2_664 ?
N2 Cs1 C10 115.31(6) . 2_664 ?
N2 Cs1 C11 93.35(6) . . ?
N2 Cs1 C11 136.85(6) . 2_664 ?
C18 Cs1 C19 22.55(6) . . ?
C18 Cs1 C6 107.77(5) . . ?
C18 Cs1 C6 125.66(5) . 2_664 ?
C18 Cs1 C7 112.94(5) . 2_664 ?
C18 Cs1 C8 91.05(6) . 2_664 ?
C18 Cs1 C9 80.63(6) . 2_664 ?
C18 Cs1 C10 92.89(6) . 2_664 ?
C18 Cs1 C11 115.08(6) . 2_664 ?
C18 Cs1 C11 116.53(6) . . ?
C19 Cs1 C6 112.97(5) . 2_664 ?
C19 Cs1 C7 95.44(5) . 2_664 ?
C19 Cs1 C11 117.62(6) . . ?
C19 Cs1 C11 110.63(6) . 2_664 ?
C6 Cs1 C19 117.77(5) . . ?
C6 Cs1 C6 126.541(8) . 2_664 ?
C6 Cs1 C7 135.48(5) . 2_664 ?
C6 Cs1 C8 155.60(6) . 2_664 ?
C6 Cs1 C9 170.58(6) . 2_664 ?
C6 Cs1 C10 148.98(7) . 2_664 ?
C6 Cs1 C11 21.89(6) . . ?
C6 Cs1 C11 131.28(6) . 2_664 ?
C7 Cs1 C6 21.73(5) 2_664 2_664 ?
C7 Cs1 C11 117.12(6) 2_664 . ?
C8 Cs1 C19 74.98(5) 2_664 . ?
C8 Cs1 C6 38.31(5) 2_664 2_664 ?
C8 Cs1 C7 22.05(5) 2_664 2_664 ?
C8 Cs1 C11 45.11(6) 2_664 2_664 ?
C8 Cs1 C11 134.56(6) 2_664 . ?
C9 Cs1 C19 71.61(6) 2_664 . ?
C9 Cs1 C6 45.09(6) 2_664 2_664 ?
C9 Cs1 C7 39.27(6) 2_664 2_664 ?
C9 Cs1 C8 22.62(7) 2_664 2_664 ?
C9 Cs1 C10 22.62(7) 2_664 2_664 ?
C9 Cs1 C11 39.30(6) 2_664 2_664 ?
C9 Cs1 C11 156.26(6) 2_664 . ?
C10 Cs1 C19 90.07(6) 2_664 . ?
C10 Cs1 C6 38.36(6) 2_664 2_664 ?
C10 Cs1 C7 45.22(6) 2_664 2_664 ?
C10 Cs1 C8 39.25(7) 2_664 2_664 ?
C10 Cs1 C11 22.19(6) 2_664 2_664 ?
C10 Cs1 C11 150.53(6) 2_664 . ?
C11 Cs1 C6 115.06(5) . 2_664 ?
C11 Cs1 C6 21.59(6) 2_664 2_664 ?
C11 Cs1 C7 38.47(6) 2_664 2_664 ?
C11 Cs1 C11 128.349(14) 2_664 . ?
C1 N1 Cs1 142.17(16) . . ?
C1 N1 C6 123.3(2) . . ?
C6 N1 Cs1 94.22(14) . . ?
C4 N2 Cs1 143.79(16) . . ?
C4 N2 C18 122.8(2) . . ?
C18 N2 Cs1 93.35(14) . . ?
Cs1 C2 H2A 57.7 2_665 . ?
Cs1 C2 H2B 126.5 2_665 . ?
Cs1 C2 H2C 51.8 2_665 . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C2 Cs1 123.96(18) . 2_665 ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
N1 C1 C2 120.4(2) . . ?
N1 C1 C3 123.8(2) . . ?
C3 C1 C2 115.8(2) . . ?
C1 C3 H3 116.0 . . ?
C1 C3 C4 128.1(2) . . ?
C4 C3 H3 116.0 . . ?
N2 C4 C3 123.7(2) . . ?
N2 C4 C5 120.5(2) . . ?
C3 C4 C5 115.9(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C18 Cs1 61.71(12) . . ?
N2 C18 C23 120.6(2) . . ?
C19 C18 Cs1 92.01(14) . . ?
C19 C18 N2 118.7(2) . . ?
C19 C18 C23 120.3(2) . . ?
C23 C18 Cs1 109.35(17) . . ?
C18 C19 Cs1 65.44(13) . . ?
C18 C19 C24 120.1(2) . . ?
C20 C19 Cs1 121.72(17) . . ?
C20 C19 C18 118.8(2) . . ?
C20 C19 C24 121.0(2) . . ?
C24 C19 Cs1 84.40(14) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.2(3) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.6(3) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.6(3) . . ?
C23 C22 H22 119.2 . . ?
C18 C23 C27 119.6(3) . . ?
C22 C23 C18 118.4(3) . . ?
C22 C23 C27 122.0(3) . . ?
Cs1 C24 H24 49.3 . . ?
C19 C24 Cs1 72.30(13) . . ?
C19 C24 H24 107.3 . . ?
C19 C24 C26 111.0(3) . . ?
C26 C24 Cs1 153.6(2) . . ?
C26 C24 H24 107.3 . . ?
C25 C24 Cs1 91.1(2) . . ?
C25 C24 C19 113.6(2) . . ?
C25 C24 H24 107.3 . . ?
C25 C24 C26 109.9(3) . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C27 H27 106.7 . . ?
C29 C27 C23 109.6(3) . . ?
C29 C27 H27 106.7 . . ?
C28 C27 C23 113.4(4) . . ?
C28 C27 H27 106.7 . . ?
C28 C27 C29 113.3(4) . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Cs1 C6 Cs1 168.89(7) . 2_665 ?
N1 C6 Cs1 127.79(15) . 2_665 ?
N1 C6 Cs1 61.28(12) . . ?
N1 C6 C7 120.3(2) . . ?
N1 C6 C11 119.0(2) . . ?
C7 C6 Cs1 105.52(16) . . ?
C7 C6 Cs1 76.07(14) . 2_665 ?
C11 C6 Cs1 75.61(14) . 2_665 ?
C11 C6 Cs1 94.43(16) . . ?
C11 C6 C7 119.9(2) . . ?
C6 C7 Cs1 82.20(14) . 2_665 ?
C6 C7 C12 120.3(2) . . ?
C8 C7 Cs1 72.21(15) . 2_665 ?
C8 C7 C6 118.5(2) . . ?
C8 C7 C12 121.2(2) . . ?
C12 C7 Cs1 116.88(17) . 2_665 ?
Cs1 C8 H8 109.4 2_665 . ?
C7 C8 Cs1 85.75(16) . 2_665 ?
C7 C8 H8 119.1 . . ?
C9 C8 Cs1 75.53(18) . 2_665 ?
C9 C8 C7 121.7(3) . . ?
C9 C8 H8 119.1 . . ?
Cs1 C9 H9 106.9 2_665 . ?
C8 C9 Cs1 81.85(18) . 2_665 ?
C8 C9 H9 120.2 . . ?
C10 C9 Cs1 81.28(19) . 2_665 ?
C10 C9 C8 119.5(3) . . ?
C10 C9 H9 120.2 . . ?
Cs1 C10 H10 108.8 2_665 . ?
C9 C10 Cs1 76.10(19) . 2_665 ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.4(3) . . ?
C11 C10 Cs1 85.72(17) . 2_665 ?
C11 C10 H10 119.3 . . ?
Cs1 C11 Cs1 146.13(8) 2_665 . ?
C6 C11 Cs1 63.68(14) . . ?
C6 C11 Cs1 82.80(15) . 2_665 ?
C6 C11 C15 121.1(2) . . ?
C10 C11 Cs1 72.09(16) . 2_665 ?
C10 C11 Cs1 119.0(2) . . ?
C10 C11 C6 119.0(3) . . ?
C10 C11 C15 120.0(2) . . ?
C15 C11 Cs1 115.0(2) . 2_665 ?
C15 C11 Cs1 88.15(18) . . ?
C7 C12 H12 107.2 . . ?
C7 C12 C13 113.6(3) . . ?
C14 C12 C7 112.0(3) . . ?
C14 C12 H12 107.2 . . ?
C14 C12 C13 109.5(3) . . ?
C13 C12 H12 107.2 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C15 H15 107.8 . . ?
C11 C15 C17 112.2(3) . . ?
C11 C15 C16 111.6(3) . . ?
C17 C15 H15 107.8 . . ?
C17 C15 C16 109.4(3) . . ?
C16 C15 H15 107.8 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cs1 N1 C1 C2 -176.2(2) . . . . ?
Cs1 N1 C1 C3 3.5(5) . . . . ?
Cs1 N1 C6 Cs1 172.32(12) . . . 2_665 ?
Cs1 N1 C6 C7 -91.9(2) . . . . ?
Cs1 N1 C6 C11 78.3(2) . . . . ?
Cs1 N2 C4 C3 -4.0(5) . . . . ?
Cs1 N2 C4 C5 176.6(2) . . . . ?
Cs1 N2 C18 C19 -75.6(2) . . . . ?
Cs1 N2 C18 C23 96.9(2) . . . . ?
Cs1 C2 C1 N1 8.9(4) 2_665 . . . ?
Cs1 C2 C1 C3 -170.90(18) 2_665 . . . ?
Cs1 C18 C19 C20 114.1(2) . . . . ?
Cs1 C18 C19 C24 -67.1(2) . . . . ?
Cs1 C18 C23 C22 -104.0(3) . . . . ?
Cs1 C18 C23 C27 76.0(3) . . . . ?
Cs1 C19 C20 C21 76.6(3) . . . . ?
Cs1 C19 C24 C26 -152.2(2) . . . . ?
Cs1 C19 C24 C25 83.3(3) . . . . ?
Cs1 C6 C7 Cs1 168.63(8) . . . 2_665 ?
Cs1 C6 C7 C8 -64.8(2) 2_665 . . . ?
Cs1 C6 C7 C8 103.8(2) . . . . ?
Cs1 C6 C7 C12 -74.7(2) . . . . ?
Cs1 C6 C7 C12 116.7(2) 2_665 . . . ?
Cs1 C6 C11 Cs1 175.01(6) 2_665 . . . ?
Cs1 C6 C11 Cs1 -175.01(6) . . . 2_665 ?
Cs1 C6 C11 C10 64.9(2) 2_665 . . . ?
Cs1 C6 C11 C10 -110.1(2) . . . . ?
Cs1 C6 C11 C15 70.1(3) . . . . ?
Cs1 C6 C11 C15 -114.9(3) 2_665 . . . ?
Cs1 C7 C8 C9 -70.1(3) 2_665 . . . ?
Cs1 C7 C12 C14 -159.5(3) 2_665 . . . ?
Cs1 C7 C12 C13 -34.9(3) 2_665 . . . ?
Cs1 C8 C9 C10 -75.1(3) 2_665 . . . ?
Cs1 C9 C10 C11 -76.0(3) 2_665 . . . ?
Cs1 C10 C11 Cs1 -144.93(12) 2_665 . . . ?
Cs1 C10 C11 C6 -70.8(2) 2_665 . . . ?
Cs1 C10 C11 C15 109.0(3) 2_665 . . . ?
Cs1 C11 C15 C17 -67.2(3) . . . . ?
Cs1 C11 C15 C17 138.5(3) 2_665 . . . ?
Cs1 C11 C15 C16 169.6(3) . . . . ?
Cs1 C11 C15 C16 15.3(4) 2_665 . . . ?
N1 C1 C3 C4 -1.4(4) . . . . ?
N1 C6 C7 Cs1 -125.9(2) . . . 2_665 ?
N1 C6 C7 C8 169.3(2) . . . . ?
N1 C6 C7 C12 -9.2(4) . . . . ?
N1 C6 C11 Cs1 125.5(2) . . . 2_665 ?
N1 C6 C11 Cs1 -59.46(19) . . . . ?
N1 C6 C11 C10 -169.6(3) . . . . ?
N1 C6 C11 C15 10.7(4) . . . . ?
N2 C18 C19 Cs1 58.57(18) . . . . ?
N2 C18 C19 C20 172.7(2) . . . . ?
N2 C18 C19 C24 -8.5(3) . . . . ?
N2 C18 C23 C22 -171.9(3) . . . . ?
N2 C18 C23 C27 8.0(4) . . . . ?
C2 C1 C3 C4 178.3(3) . . . . ?
C1 N1 C6 Cs1 -175.2(3) . . . . ?
C1 N1 C6 Cs1 -2.8(3) . . . 2_665 ?
C1 N1 C6 C7 93.0(3) . . . . ?
C1 N1 C6 C11 -96.9(3) . . . . ?
C1 C3 C4 N2 1.6(4) . . . . ?
C1 C3 C4 C5 -179.0(3) . . . . ?
C4 N2 C18 Cs1 177.3(3) . . . . ?
C4 N2 C18 C19 101.8(3) . . . . ?
C4 N2 C18 C23 -85.8(3) . . . . ?
C18 N2 C4 C3 -179.5(3) . . . . ?
C18 N2 C4 C5 1.1(4) . . . . ?
C18 C19 C20 C21 -0.8(4) . . . . ?
C18 C19 C24 Cs1 57.3(2) . . . . ?
C18 C19 C24 C26 -94.9(3) . . . . ?
C18 C19 C24 C25 140.6(3) . . . . ?
C18 C23 C27 C29 -88.4(5) . . . . ?
C18 C23 C27 C28 144.0(4) . . . . ?
C19 C18 C23 C22 0.4(4) . . . . ?
C19 C18 C23 C27 -179.7(3) . . . . ?
C19 C20 C21 C22 0.8(5) . . . . ?
C20 C19 C24 Cs1 -123.9(2) . . . . ?
C20 C19 C24 C26 83.9(3) . . . . ?
C20 C19 C24 C25 -40.6(4) . . . . ?
C20 C21 C22 C23 -0.2(5) . . . . ?
C21 C22 C23 C18 -0.4(5) . . . . ?
C21 C22 C23 C27 179.6(3) . . . . ?
C22 C23 C27 C29 91.6(5) . . . . ?
C22 C23 C27 C28 -36.0(6) . . . . ?
C23 C18 C19 Cs1 -113.9(2) . . . . ?
C23 C18 C19 C20 0.2(4) . . . . ?
C23 C18 C19 C24 179.0(2) . . . . ?
C24 C19 C20 C21 -179.6(3) . . . . ?
C6 N1 C1 C2 -4.1(4) . . . . ?
C6 N1 C1 C3 175.7(2) . . . . ?
C6 C7 C8 Cs1 70.4(2) . . . 2_665 ?
C6 C7 C8 C9 0.3(4) . . . . ?
C6 C7 C12 C14 103.5(4) . . . . ?
C6 C7 C12 C13 -131.8(3) . . . . ?
C6 C11 C15 C17 -124.7(3) . . . . ?
C6 C11 C15 C16 112.1(4) . . . . ?
C7 C6 C11 Cs1 -64.3(2) . . . 2_665 ?
C7 C6 C11 Cs1 110.7(2) . . . . ?
C7 C6 C11 C10 0.6(4) . . . . ?
C7 C6 C11 C15 -179.1(3) . . . . ?
C7 C8 C9 Cs1 75.5(3) . . . 2_665 ?
C7 C8 C9 C10 0.4(5) . . . . ?
C8 C7 C12 C14 -74.9(4) . . . . ?
C8 C7 C12 C13 49.7(4) . . . . ?
C8 C9 C10 Cs1 75.4(3) . . . 2_665 ?
C8 C9 C10 C11 -0.6(5) . . . . ?
C9 C10 C11 Cs1 70.9(3) . . . 2_665 ?
C9 C10 C11 Cs1 -74.1(3) . . . . ?
C9 C10 C11 C6 0.1(4) . . . . ?
C9 C10 C11 C15 179.9(3) . . . . ?
C10 C11 C15 C17 55.5(4) . . . . ?
C10 C11 C15 C16 -67.7(4) . . . . ?
C11 C6 C7 Cs1 64.0(2) . . . 2_665 ?
C11 C6 C7 C8 -0.8(4) . . . . ?
C11 C6 C7 C12 -179.3(2) . . . . ?
C12 C7 C8 Cs1 -111.1(2) . . . 2_665 ?
C12 C7 C8 C9 178.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_113am21hv652_0m
_database_code_depnum_ccdc_archive 'CCDC 2256946'
loop_
_audit_author_name
_audit_author_address
'Antonio Martinez-Martinez'
;University of Huelva
Spain
;
_audit_update_record             
;
2023-04-17 deposited with the CCDC.	2023-06-15 downloaded from the CCDC.
;
_audit_creation_date             2023-01-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H48 Cs O12, C29 H41 N2, C7 H8'
_chemical_formula_sum            'C60 H97 Cs N2 O12'
_chemical_formula_weight         1171.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.7097(6)
_cell_length_b                   15.1667(7)
_cell_length_c                   16.4016(8)
_cell_angle_alpha                77.660(3)
_cell_angle_beta                 77.052(2)
_cell_angle_gamma                73.081(2)
_cell_volume                     3139.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9844
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      26.82
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.892
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.1375
_exptl_absorpt_correction_T_min  0.0913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1110 before and 0.0836 after correction.
The Ratio of minimum to maximum transmission is 0.6640.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            101941
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.101
_diffrn_reflns_theta_min         2.204
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'Bruker D8 Quest'
_diffrn_measurement_device_type  'Bruker CHi Fixed Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12113
_reflns_number_total             15060
_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       'Bruker Apex3, 2020'
_computing_data_collection       'Bruker Apex3, 2020'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.106
_refine_diff_density_min         -1.334
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         15060
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.033
_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)+(0.0651P)²+2.5520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1279
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O10-C48A \\sim O10-C48 \\sim O11-C49A \\sim O11-C49
 with sigma of 0.01
 C49A-C48A \\sim C49-C48
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C48 \\sim C49 \\sim C48A \\sim C49A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C48, C49, C48A, C49A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C48A)=Sof(H48C)=Sof(H48D)=Sof(C49A)=Sof(H49C)=Sof(H49D)=1-FVAR(1)
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C49)=Sof(H49A)=Sof(H49B)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
6.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,
 H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B),
 C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B),
  C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C50(H50A,
 H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C48(H48A,H48B),
 C49(H49A,H49B), C48A(H48C,H48D), C49A(H49C,H49D)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C55(H55),
 C56(H56), C57(H57), C58(H58), C59(H59)
6.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C60(H60A,H60B,H60C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.59242(2) 0.72850(2) 0.75060(2) 0.03264(7) Uani 1 1 d . . . . .
O1 O 0.78513(15) 0.56007(14) 0.79511(13) 0.0352(4) Uani 1 1 d . . . . .
O2 O 0.79858(15) 0.64971(14) 0.62324(13) 0.0330(4) Uani 1 1 d . . . . .
O3 O 0.66646(15) 0.81698(13) 0.55265(12) 0.0322(4) Uani 1 1 d . . . . .
O4 O 0.46386(16) 0.79065(14) 0.58564(13) 0.0364(5) Uani 1 1 d . . . . .
O5 O 0.46687(15) 0.60873(14) 0.68029(13) 0.0350(4) Uani 1 1 d . . . . .
O6 O 0.60268(16) 0.49791(14) 0.79702(13) 0.0344(4) Uani 1 1 d . . . . .
O7 O 0.77023(17) 0.82710(17) 0.74324(17) 0.0476(6) Uani 1 1 d . . . . .
O8 O 0.57680(16) 0.95291(14) 0.70512(14) 0.0373(5) Uani 1 1 d . . . . .
O9 O 0.38934(17) 0.91194(16) 0.80483(14) 0.0414(5) Uani 1 1 d . . . . .
O10 O 0.3810(2) 0.72752(19) 0.88214(16) 0.0568(7) Uani 1 1 d D . . . .
O11 O 0.5631(2) 0.6438(3) 0.95893(18) 0.0837(11) Uani 1 1 d D . . . .
O12 O 0.7172(3) 0.7486(2) 0.91598(18) 0.0715(9) Uani 1 1 d . . . . .
C30 C 0.8732(2) 0.5358(2) 0.73109(19) 0.0369(7) Uani 1 1 d . . . . .
H30A H 0.865357 0.486642 0.703705 0.044 Uiso 1 1 calc R U . . .
H30B H 0.936240 0.510532 0.757213 0.044 Uiso 1 1 calc R U . . .
C31 C 0.8847(2) 0.6191(2) 0.6660(2) 0.0360(7) Uani 1 1 d . . . . .
H31A H 0.888448 0.669751 0.693566 0.043 Uiso 1 1 calc R U . . .
H31B H 0.949455 0.602763 0.624854 0.043 Uiso 1 1 calc R U . . .
C32 C 0.8224(2) 0.6983(2) 0.54026(19) 0.0353(6) Uani 1 1 d . . . . .
H32A H 0.869925 0.654254 0.503293 0.042 Uiso 1 1 calc R U . . .
H32B H 0.857164 0.746530 0.541875 0.042 Uiso 1 1 calc R U . . .
C33 C 0.7241(2) 0.7431(2) 0.50580(18) 0.0338(6) Uani 1 1 d . . . . .
H33A H 0.739627 0.768283 0.444824 0.041 Uiso 1 1 calc R U . . .
H33B H 0.683630 0.696774 0.512358 0.041 Uiso 1 1 calc R U . . .
C34 C 0.5840(2) 0.8805(2) 0.5148(2) 0.0372(7) Uani 1 1 d . . . . .
H34A H 0.612953 0.909684 0.458099 0.045 Uiso 1 1 calc R U . . .
H34B H 0.550818 0.930684 0.549621 0.045 Uiso 1 1 calc R U . . .
C35 C 0.5025(3) 0.8367(2) 0.5054(2) 0.0392(7) Uani 1 1 d . . . . .
H35A H 0.445380 0.885436 0.482355 0.047 Uiso 1 1 calc R U . . .
H35B H 0.532733 0.791318 0.465464 0.047 Uiso 1 1 calc R U . . .
C36 C 0.3991(2) 0.7354(2) 0.5782(2) 0.0396(7) Uani 1 1 d . . . . .
H36A H 0.434561 0.695381 0.534402 0.048 Uiso 1 1 calc R U . . .
H36B H 0.334088 0.776544 0.560694 0.048 Uiso 1 1 calc R U . . .
C37 C 0.3748(2) 0.6760(2) 0.6612(2) 0.0382(7) Uani 1 1 d . . . . .
H37A H 0.346082 0.715340 0.706279 0.046 Uiso 1 1 calc R U . . .
H37B H 0.322407 0.644027 0.658368 0.046 Uiso 1 1 calc R U . . .
C38 C 0.4456(2) 0.5326(2) 0.74230(19) 0.0353(6) Uani 1 1 d . . . . .
H38A H 0.400112 0.503723 0.723436 0.042 Uiso 1 1 calc R U . . .
H38B H 0.409574 0.554856 0.796435 0.042 Uiso 1 1 calc R U . . .
C39 C 0.5455(3) 0.4626(2) 0.75464(19) 0.0364(7) Uani 1 1 d . . . . .
H39A H 0.531483 0.403855 0.788597 0.044 Uiso 1 1 calc R U . . .
H39B H 0.586669 0.448669 0.698920 0.044 Uiso 1 1 calc R U . . .
C40 C 0.7007(2) 0.4355(2) 0.8064(2) 0.0380(7) Uani 1 1 d . . . . .
H40A H 0.740556 0.421768 0.750248 0.046 Uiso 1 1 calc R U . . .
H40B H 0.691367 0.376026 0.842122 0.046 Uiso 1 1 calc R U . . .
C41 C 0.7580(3) 0.4798(2) 0.84706(19) 0.0397(7) Uani 1 1 d . . . . .
H41A H 0.714538 0.497795 0.900828 0.048 Uiso 1 1 calc R U . . .
H41B H 0.821950 0.433226 0.861034 0.048 Uiso 1 1 calc R U . . .
C42 C 0.7604(3) 0.9064(2) 0.6789(2) 0.0482(8) Uani 1 1 d . . . . .
H42A H 0.756782 0.887585 0.625694 0.058 Uiso 1 1 calc R U . . .
H42B H 0.822796 0.930145 0.668836 0.058 Uiso 1 1 calc R U . . .
C43 C 0.6660(3) 0.9838(2) 0.7007(2) 0.0436(8) Uani 1 1 d . . . . .
H43A H 0.665963 1.000516 0.755874 0.052 Uiso 1 1 calc R U . . .
H43B H 0.666350 1.039895 0.656864 0.052 Uiso 1 1 calc R U . . .
C44 C 0.4846(3) 1.0204(2) 0.7305(2) 0.0457(8) Uani 1 1 d . . . . .
H44A H 0.480698 1.079182 0.689629 0.055 Uiso 1 1 calc R U . . .
H44B H 0.484713 1.033744 0.786955 0.055 Uiso 1 1 calc R U . . .
C45 C 0.3932(3) 0.9844(2) 0.7340(2) 0.0443(8) Uani 1 1 d . . . . .
H45A H 0.328887 1.035301 0.739887 0.053 Uiso 1 1 calc R U . . .
H45B H 0.399473 0.959941 0.681193 0.053 Uiso 1 1 calc R U . . .
C46 C 0.3009(2) 0.8783(2) 0.8158(2) 0.0458(8) Uani 1 1 d . . . . .
H46A H 0.303678 0.849694 0.766110 0.055 Uiso 1 1 calc R U . . .
H46B H 0.237855 0.930618 0.820315 0.055 Uiso 1 1 calc R U . . .
C47 C 0.2968(3) 0.8077(3) 0.8939(2) 0.0604(11) Uani 1 1 d . . . . .
H47A H 0.301297 0.834288 0.942620 0.072 Uiso 1 1 calc R U . . .
H47B H 0.230359 0.789967 0.905949 0.072 Uiso 1 1 calc R U . . .
C50 C 0.6091(6) 0.6681(4) 1.0188(3) 0.109(3) Uani 1 1 d . . . . .
H50A H 0.608719 0.621042 1.071014 0.131 Uiso 1 1 calc R U . . .
H50B H 0.568398 0.729543 1.034301 0.131 Uiso 1 1 calc R U . . .
C51 C 0.7162(5) 0.6718(3) 0.9816(3) 0.0847(17) Uani 1 1 d . . . . .
H51A H 0.751695 0.677330 1.025902 0.102 Uiso 1 1 calc R U . . .
H51B H 0.754168 0.613432 0.958844 0.102 Uiso 1 1 calc R U . . .
C52 C 0.8199(4) 0.7503(3) 0.8738(3) 0.0739(14) Uani 1 1 d . . . . .
H52A H 0.852095 0.694188 0.846151 0.089 Uiso 1 1 calc R U . . .
H52B H 0.862452 0.749981 0.915319 0.089 Uiso 1 1 calc R U . . .
C53 C 0.8156(3) 0.8355(3) 0.8094(3) 0.0675(12) Uani 1 1 d . . . . .
H53A H 0.773976 0.890945 0.835446 0.081 Uiso 1 1 calc R U . . .
H53B H 0.886273 0.843452 0.786778 0.081 Uiso 1 1 calc R U . . .
C48 C 0.4069(5) 0.6412(4) 0.9448(3) 0.0390(14) Uani 0.552(7) 1 d D U P A 1
H48A H 0.451798 0.589458 0.915135 0.047 Uiso 0.552(7) 1 calc R U P A 1
H48B H 0.342682 0.623215 0.974866 0.047 Uiso 0.552(7) 1 calc R U P A 1
C49 C 0.4616(4) 0.6576(4) 1.0074(3) 0.0404(14) Uani 0.552(7) 1 d D U P A 1
H49A H 0.434208 0.721639 1.021237 0.048 Uiso 0.552(7) 1 calc R U P A 1
H49B H 0.458284 0.611618 1.060202 0.048 Uiso 0.552(7) 1 calc R U P A 1
C48A C 0.3680(6) 0.6864(5) 0.9730(4) 0.0411(17) Uani 0.448(7) 1 d D U P A 2
H48C H 0.304960 0.663048 0.991282 0.049 Uiso 0.448(7) 1 calc R U P A 2
H48D H 0.365901 0.731559 1.009365 0.049 Uiso 0.448(7) 1 calc R U P A 2
C49A C 0.4653(5) 0.6076(5) 0.9733(5) 0.051(2) Uani 0.448(7) 1 d D U P A 2
H49C H 0.471410 0.571251 0.928065 0.061 Uiso 0.448(7) 1 calc R U P A 2
H49D H 0.460311 0.565311 1.028238 0.061 Uiso 0.448(7) 1 calc R U P A 2
N1 N 0.84674(17) 0.81757(15) 0.29236(14) 0.0264(5) Uani 1 1 d . . . . .
N2 N 0.74089(17) 0.57229(15) 0.28990(14) 0.0275(5) Uani 1 1 d . . . . .
C1 C 0.9007(2) 0.72955(18) 0.30314(16) 0.0261(5) Uani 1 1 d . . . . .
C3 C 0.8613(2) 0.65137(18) 0.31187(17) 0.0260(5) Uani 1 1 d . . . . .
H3 H 0.903449 0.593207 0.333782 0.031 Uiso 1 1 calc R U . . .
C4 C 0.7669(2) 0.64804(18) 0.29226(16) 0.0258(5) Uani 1 1 d . . . . .
C2 C 1.0153(2) 0.7072(2) 0.3062(2) 0.0364(7) Uani 1 1 d . . . . .
H2A H 1.055427 0.701897 0.249157 0.055 Uiso 1 1 calc R U . . .
H2B H 1.035347 0.648035 0.344053 0.055 Uiso 1 1 calc R U . . .
H2C H 1.029255 0.757236 0.327450 0.055 Uiso 1 1 calc R U . . .
C5 C 0.6869(2) 0.7371(2) 0.2691(2) 0.0351(6) Uani 1 1 d . . . . .
H5A H 0.629185 0.722127 0.253649 0.053 Uiso 1 1 calc R U . . .
H5B H 0.718279 0.776425 0.220893 0.053 Uiso 1 1 calc R U . . .
H5C H 0.661195 0.770704 0.317617 0.053 Uiso 1 1 calc R U . . .
C6 C 0.8971(2) 0.88864(18) 0.25756(17) 0.0269(5) Uani 1 1 d . . . . .
C7 C 0.9021(2) 0.95307(19) 0.30654(18) 0.0311(6) Uani 1 1 d . . . . .
C8 C 0.9433(2) 1.0287(2) 0.2669(2) 0.0369(7) Uani 1 1 d . . . . .
H8 H 0.946798 1.071677 0.299918 0.044 Uiso 1 1 calc R U . . .
C9 C 0.9792(2) 1.0422(2) 0.1804(2) 0.0381(7) Uani 1 1 d . . . . .
H9 H 1.006034 1.094505 0.154071 0.046 Uiso 1 1 calc R U . . .
C10 C 0.9754(2) 0.9784(2) 0.13293(19) 0.0369(7) Uani 1 1 d . . . . .
H10 H 1.000898 0.987225 0.073728 0.044 Uiso 1 1 calc R U . . .
C11 C 0.9355(2) 0.90207(19) 0.16916(18) 0.0313(6) Uani 1 1 d . . . . .
C12 C 0.8667(2) 0.9388(2) 0.40219(19) 0.0361(6) Uani 1 1 d . . . . .
H12 H 0.828877 0.888633 0.416897 0.043 Uiso 1 1 calc R U . . .
C13 C 0.9583(3) 0.9057(3) 0.4485(2) 0.0525(9) Uani 1 1 d . . . . .
H13A H 1.002654 0.846761 0.431629 0.079 Uiso 1 1 calc R U . . .
H13B H 0.933314 0.896318 0.509769 0.079 Uiso 1 1 calc R U . . .
H13C H 0.998101 0.952838 0.434009 0.079 Uiso 1 1 calc R U . . .
C14 C 0.7920(3) 1.0266(3) 0.4325(2) 0.0476(8) Uani 1 1 d . . . . .
H14A H 0.829224 1.074717 0.425238 0.071 Uiso 1 1 calc R U . . .
H14B H 0.762908 1.011807 0.492565 0.071 Uiso 1 1 calc R U . . .
H14C H 0.735941 1.049512 0.399281 0.071 Uiso 1 1 calc R U . . .
C15 C 0.9264(3) 0.8380(2) 0.1134(2) 0.0432(8) Uani 1 1 d . . . . .
H15 H 0.906685 0.782582 0.151313 0.052 Uiso 1 1 calc R U . . .
C16 C 1.0293(4) 0.8020(3) 0.0550(2) 0.0629(11) Uani 1 1 d . . . . .
H16A H 1.022226 0.754641 0.026012 0.094 Uiso 1 1 calc R U . . .
H16B H 1.084384 0.774486 0.089006 0.094 Uiso 1 1 calc R U . . .
H16C H 1.046802 0.854115 0.012978 0.094 Uiso 1 1 calc R U . . .
C17 C 0.8403(3) 0.8870(3) 0.0620(2) 0.0575(10) Uani 1 1 d . . . . .
H17A H 0.857402 0.942015 0.024356 0.086 Uiso 1 1 calc R U . . .
H17B H 0.774994 0.906487 0.100507 0.086 Uiso 1 1 calc R U . . .
H17C H 0.833110 0.844088 0.028031 0.086 Uiso 1 1 calc R U . . .
C18 C 0.8029(2) 0.48157(18) 0.30967(17) 0.0255(5) Uani 1 1 d . . . . .
C19 C 0.8064(2) 0.43843(18) 0.39491(17) 0.0266(5) Uani 1 1 d . . . . .
C20 C 0.8565(2) 0.3439(2) 0.41133(19) 0.0318(6) Uani 1 1 d . . . . .
H20 H 0.859131 0.314624 0.468379 0.038 Uiso 1 1 calc R U . . .
C21 C 0.9025(2) 0.2916(2) 0.3468(2) 0.0343(6) Uani 1 1 d . . . . .
H21 H 0.936233 0.227296 0.359385 0.041 Uiso 1 1 calc R U . . .
C22 C 0.8986(2) 0.3342(2) 0.26338(19) 0.0332(6) Uani 1 1 d . . . . .
H22 H 0.930059 0.298443 0.219003 0.040 Uiso 1 1 calc R U . . .
C23 C 0.8497(2) 0.42825(19) 0.24346(17) 0.0286(6) Uani 1 1 d . . . . .
C24 C 0.7506(2) 0.49391(19) 0.46578(17) 0.0304(6) Uani 1 1 d . . . . .
H24 H 0.756395 0.559497 0.445251 0.036 Uiso 1 1 calc R U . . .
C25 C 0.6354(3) 0.4970(3) 0.4847(2) 0.0515(9) Uani 1 1 d . . . . .
H25A H 0.606349 0.520851 0.432440 0.077 Uiso 1 1 calc R U . . .
H25B H 0.599366 0.538070 0.526735 0.077 Uiso 1 1 calc R U . . .
H25C H 0.626635 0.433908 0.506991 0.077 Uiso 1 1 calc R U . . .
C26 C 0.7969(3) 0.4593(2) 0.5464(2) 0.0470(8) Uani 1 1 d . . . . .
H26A H 0.785453 0.397788 0.571897 0.071 Uiso 1 1 calc R U . . .
H26B H 0.763741 0.503307 0.586458 0.071 Uiso 1 1 calc R U . . .
H26C H 0.871419 0.454655 0.532737 0.071 Uiso 1 1 calc R U . . .
C27 C 0.8434(2) 0.4749(2) 0.15244(18) 0.0348(6) Uani 1 1 d . . . . .
H27 H 0.774637 0.521593 0.153004 0.042 Uiso 1 1 calc R U . . .
C28 C 0.9267(3) 0.5289(2) 0.1172(2) 0.0428(7) Uani 1 1 d . . . . .
H28A H 0.995412 0.485172 0.115463 0.064 Uiso 1 1 calc R U . . .
H28B H 0.919676 0.574426 0.153887 0.064 Uiso 1 1 calc R U . . .
H28C H 0.918212 0.561558 0.059871 0.064 Uiso 1 1 calc R U . . .
C29 C 0.8489(3) 0.4079(3) 0.0932(2) 0.0526(9) Uani 1 1 d . . . . .
H29A H 0.833904 0.443548 0.038130 0.079 Uiso 1 1 calc R U . . .
H29B H 0.797870 0.371447 0.117777 0.079 Uiso 1 1 calc R U . . .
H29C H 0.918412 0.365612 0.085661 0.079 Uiso 1 1 calc R U . . .
C54 C 0.3645(4) 0.8744(3) 1.1222(3) 0.0678(12) Uani 1 1 d . . . . .
C55 C 0.2580(3) 0.8924(3) 1.1412(3) 0.0639(11) Uani 1 1 d . . . . .
H55 H 0.217281 0.929677 1.100294 0.077 Uiso 1 1 calc R U . . .
C56 C 0.2109(4) 0.8566(3) 1.2190(4) 0.0743(13) Uani 1 1 d . . . . .
H56 H 0.137471 0.870199 1.232122 0.089 Uiso 1 1 calc R U . . .
C57 C 0.2695(5) 0.8005(3) 1.2787(4) 0.0852(15) Uani 1 1 d . . . . .
H57 H 0.235906 0.775496 1.332118 0.102 Uiso 1 1 calc R U . . .
C58 C 0.3751(5) 0.7810(3) 1.2612(4) 0.0774(14) Uani 1 1 d . . . . .
H58 H 0.415102 0.742570 1.302121 0.093 Uiso 1 1 calc R U . . .
C59 C 0.4212(4) 0.8165(3) 1.1860(4) 0.0739(15) Uani 1 1 d . . . . .
H59 H 0.494595 0.802835 1.174319 0.089 Uiso 1 1 calc R U . . .
C60 C 0.4158(6) 0.9260(6) 1.0382(6) 0.141(3) Uani 1 1 d . . . . .
H60A H 0.404102 0.991786 1.042904 0.211 Uiso 1 1 calc R U . . .
H60B H 0.385284 0.921837 0.990985 0.211 Uiso 1 1 calc R U . . .
H60C H 0.490418 0.896937 1.027823 0.211 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 O1 3.190(2) . ?
Cs1 O2 3.1993(19) . ?
Cs1 O3 3.290(2) . ?
Cs1 O4 3.376(2) . ?
Cs1 O5 3.346(2) . ?
Cs1 O6 3.384(2) . ?
Cs1 O7 3.179(2) . ?
Cs1 O8 3.278(2) . ?
Cs1 O9 3.424(2) . ?
Cs1 O10 3.204(3) . ?
Cs1 O11 3.361(3) . ?
Cs1 O12 3.621(3) . ?
O1 C30 1.426(3) . ?
O1 C41 1.423(4) . ?
O2 C31 1.419(4) . ?
O2 C32 1.419(4) . ?
O3 C33 1.432(3) . ?
O3 C34 1.420(4) . ?
O4 C35 1.417(4) . ?
O4 C36 1.425(4) . ?
O5 C37 1.422(4) . ?
O5 C38 1.419(4) . ?
O6 C39 1.426(4) . ?
O6 C40 1.419(4) . ?
O7 C42 1.416(5) . ?
O7 C53 1.410(4) . ?
O8 C43 1.414(4) . ?
O8 C44 1.418(4) . ?
O9 C45 1.421(4) . ?
O9 C46 1.409(4) . ?
O10 C47 1.426(5) . ?
O10 C48 1.489(5) . ?
O10 C48A 1.480(6) . ?
O11 C50 1.438(7) . ?
O11 C49 1.421(5) . ?
O11 C49A 1.545(7) . ?
O12 C51 1.408(6) . ?
O12 C52 1.428(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.492(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.498(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.505(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.490(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.494(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.500(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.506(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.492(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.485(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.471(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.480(7) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.496(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
C48A C49A 1.510(8) . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
N1 C1 1.321(3) . ?
N1 C6 1.399(3) . ?
N2 C4 1.309(3) . ?
N2 C18 1.405(3) . ?
C1 C3 1.409(4) . ?
C1 C2 1.518(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.418(4) . ?
C4 C5 1.510(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.415(4) . ?
C6 C11 1.419(4) . ?
C7 C8 1.397(4) . ?
C7 C12 1.523(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(4) . ?
C11 C15 1.516(4) . ?
C12 H12 1.0000 . ?
C12 C13 1.518(5) . ?
C12 C14 1.526(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.540(5) . ?
C15 C17 1.525(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.416(4) . ?
C18 C23 1.416(4) . ?
C19 C20 1.394(4) . ?
C19 C24 1.513(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(4) . ?
C23 C27 1.519(4) . ?
C24 H24 1.0000 . ?
C24 C25 1.529(4) . ?
C24 C26 1.520(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.535(4) . ?
C27 C29 1.525(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C54 C55 1.380(6) . ?
C54 C59 1.430(7) . ?
C54 C60 1.559(9) . ?
C55 H55 0.9500 . ?
C55 C56 1.371(7) . ?
C56 H56 0.9500 . ?
C56 C57 1.388(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.366(7) . ?
C58 H58 0.9500 . ?
C58 C59 1.333(8) . ?
C59 H59 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cs1 O2 52.91(5) . . ?
O1 Cs1 O3 104.42(5) . . ?
O1 Cs1 O4 132.46(5) . . ?
O1 Cs1 O5 97.99(5) . . ?
O1 Cs1 O6 52.45(5) . . ?
O1 Cs1 O8 128.89(5) . . ?
O1 Cs1 O9 151.34(5) . . ?
O1 Cs1 O10 114.75(6) . . ?
O1 Cs1 O11 68.58(6) . . ?
O1 Cs1 O12 63.62(5) . . ?
O2 Cs1 O3 51.89(5) . . ?
O2 Cs1 O4 88.34(5) . . ?
O2 Cs1 O5 90.00(5) . . ?
O2 Cs1 O6 80.19(5) . . ?
O2 Cs1 O8 100.67(5) . . ?
O2 Cs1 O9 149.09(5) . . ?
O2 Cs1 O10 158.04(7) . . ?
O2 Cs1 O11 121.40(6) . . ?
O2 Cs1 O12 97.20(6) . . ?
O3 Cs1 O4 50.35(5) . . ?
O3 Cs1 O5 88.59(5) . . ?
O3 Cs1 O6 118.33(5) . . ?
O3 Cs1 O9 98.65(5) . . ?
O3 Cs1 O11 168.12(7) . . ?
O3 Cs1 O12 120.03(7) . . ?
O4 Cs1 O6 99.99(5) . . ?
O4 Cs1 O9 75.78(5) . . ?
O4 Cs1 O12 160.06(6) . . ?
O5 Cs1 O4 50.28(5) . . ?
O5 Cs1 O6 50.87(5) . . ?
O5 Cs1 O9 99.36(5) . . ?
O5 Cs1 O11 101.70(8) . . ?
O5 Cs1 O12 148.22(6) . . ?
O6 Cs1 O9 128.14(5) . . ?
O6 Cs1 O12 99.83(6) . . ?
O7 Cs1 O1 75.75(6) . . ?
O7 Cs1 O2 67.56(5) . . ?
O7 Cs1 O3 71.07(6) . . ?
O7 Cs1 O4 117.64(6) . . ?
O7 Cs1 O5 155.97(6) . . ?
O7 Cs1 O6 128.20(6) . . ?
O7 Cs1 O8 53.14(6) . . ?
O7 Cs1 O9 96.32(5) . . ?
O7 Cs1 O10 130.94(7) . . ?
O7 Cs1 O11 97.52(8) . . ?
O7 Cs1 O12 48.99(8) . . ?
O8 Cs1 O3 61.76(5) . . ?
O8 Cs1 O4 79.03(5) . . ?
O8 Cs1 O5 127.98(5) . . ?
O8 Cs1 O6 178.66(5) . . ?
O8 Cs1 O9 50.78(5) . . ?
O8 Cs1 O11 114.45(8) . . ?
O8 Cs1 O12 81.12(6) . . ?
O9 Cs1 O12 90.20(6) . . ?
O10 Cs1 O3 138.33(6) . . ?
O10 Cs1 O4 90.95(6) . . ?
O10 Cs1 O5 72.90(6) . . ?
O10 Cs1 O6 78.32(6) . . ?
O10 Cs1 O8 100.74(6) . . ?
O10 Cs1 O9 50.56(6) . . ?
O10 Cs1 O11 52.04(7) . . ?
O10 Cs1 O12 90.89(7) . . ?
O11 Cs1 O4 141.45(7) . . ?
O11 Cs1 O6 65.75(8) . . ?
O11 Cs1 O9 85.64(6) . . ?
O11 Cs1 O12 48.56(9) . . ?
C30 O1 Cs1 120.00(17) . . ?
C41 O1 Cs1 114.46(17) . . ?
C41 O1 C30 112.0(2) . . ?
C31 O2 Cs1 110.02(16) . . ?
C31 O2 C32 112.3(2) . . ?
C32 O2 Cs1 121.67(16) . . ?
C33 O3 Cs1 109.57(15) . . ?
C34 O3 Cs1 113.16(16) . . ?
C34 O3 C33 114.1(2) . . ?
C35 O4 Cs1 122.90(17) . . ?
C35 O4 C36 111.5(2) . . ?
C36 O4 Cs1 119.06(17) . . ?
C37 O5 Cs1 104.04(16) . . ?
C38 O5 Cs1 111.38(16) . . ?
C38 O5 C37 112.1(2) . . ?
C39 O6 Cs1 118.30(16) . . ?
C40 O6 Cs1 116.95(17) . . ?
C40 O6 C39 112.0(2) . . ?
C42 O7 Cs1 108.79(18) . . ?
C53 O7 Cs1 129.6(3) . . ?
C53 O7 C42 113.4(3) . . ?
C43 O8 Cs1 118.92(17) . . ?
C43 O8 C44 111.8(2) . . ?
C44 O8 Cs1 121.91(18) . . ?
C45 O9 Cs1 105.29(17) . . ?
C46 O9 Cs1 104.43(17) . . ?
C46 O9 C45 111.7(3) . . ?
C47 O10 Cs1 124.7(2) . . ?
C47 O10 C48 127.0(4) . . ?
C47 O10 C48A 94.1(4) . . ?
C48 O10 Cs1 104.7(3) . . ?
C48A O10 Cs1 128.0(3) . . ?
C50 O11 Cs1 124.6(3) . . ?
C50 O11 C49A 129.8(5) . . ?
C49 O11 Cs1 118.8(3) . . ?
C49 O11 C50 96.1(4) . . ?
C49A O11 Cs1 102.2(3) . . ?
C51 O12 Cs1 110.2(3) . . ?
C51 O12 C52 111.9(4) . . ?
C52 O12 Cs1 103.8(2) . . ?
O1 C30 H30A 109.5 . . ?
O1 C30 H30B 109.5 . . ?
O1 C30 C31 110.6(2) . . ?
H30A C30 H30B 108.1 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
Cs1 C31 H31A 77.8 . . ?
Cs1 C31 H31B 158.9 . . ?
O2 C31 Cs1 50.09(12) . . ?
O2 C31 C30 109.3(2) . . ?
O2 C31 H31A 109.8 . . ?
O2 C31 H31B 109.8 . . ?
C30 C31 Cs1 85.99(16) . . ?
C30 C31 H31A 109.8 . . ?
C30 C31 H31B 109.8 . . ?
H31A C31 H31B 108.3 . . ?
O2 C32 H32A 109.9 . . ?
O2 C32 H32B 109.9 . . ?
O2 C32 C33 108.9(2) . . ?
H32A C32 H32B 108.3 . . ?
C33 C32 H32A 109.9 . . ?
C33 C32 H32B 109.9 . . ?
O3 C33 C32 107.4(2) . . ?
O3 C33 H33A 110.2 . . ?
O3 C33 H33B 110.2 . . ?
C32 C33 H33A 110.2 . . ?
C32 C33 H33B 110.2 . . ?
H33A C33 H33B 108.5 . . ?
O3 C34 H34A 108.7 . . ?
O3 C34 H34B 108.7 . . ?
O3 C34 C35 114.2(2) . . ?
H34A C34 H34B 107.6 . . ?
C35 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
O4 C35 C34 109.4(3) . . ?
O4 C35 H35A 109.8 . . ?
O4 C35 H35B 109.8 . . ?
C34 C35 H35A 109.8 . . ?
C34 C35 H35B 109.8 . . ?
H35A C35 H35B 108.2 . . ?
O4 C36 H36A 109.7 . . ?
O4 C36 H36B 109.7 . . ?
O4 C36 C37 109.7(3) . . ?
H36A C36 H36B 108.2 . . ?
C37 C36 H36A 109.7 . . ?
C37 C36 H36B 109.7 . . ?
O5 C37 C36 109.2(2) . . ?
O5 C37 H37A 109.8 . . ?
O5 C37 H37B 109.8 . . ?
C36 C37 H37A 109.8 . . ?
C36 C37 H37B 109.8 . . ?
H37A C37 H37B 108.3 . . ?
O5 C38 H38A 109.9 . . ?
O5 C38 H38B 109.9 . . ?
O5 C38 C39 108.7(2) . . ?
H38A C38 H38B 108.3 . . ?
C39 C38 H38A 109.9 . . ?
C39 C38 H38B 109.9 . . ?
O6 C39 C38 110.1(2) . . ?
O6 C39 H39A 109.6 . . ?
O6 C39 H39B 109.6 . . ?
C38 C39 H39A 109.6 . . ?
C38 C39 H39B 109.6 . . ?
H39A C39 H39B 108.2 . . ?
O6 C40 H40A 109.9 . . ?
O6 C40 H40B 109.9 . . ?
O6 C40 C41 108.7(2) . . ?
H40A C40 H40B 108.3 . . ?
C41 C40 H40A 109.9 . . ?
C41 C40 H40B 109.9 . . ?
O1 C41 C40 113.5(2) . . ?
O1 C41 H41A 108.9 . . ?
O1 C41 H41B 108.9 . . ?
C40 C41 H41A 108.9 . . ?
C40 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
Cs1 C42 H42A 75.6 . . ?
Cs1 C42 H42B 157.9 . . ?
O7 C42 Cs1 50.96(14) . . ?
O7 C42 H42A 109.0 . . ?
O7 C42 H42B 109.0 . . ?
O7 C42 C43 113.0(3) . . ?
H42A C42 H42B 107.8 . . ?
C43 C42 Cs1 89.76(18) . . ?
C43 C42 H42A 109.0 . . ?
C43 C42 H42B 109.0 . . ?
O8 C43 C42 108.6(2) . . ?
O8 C43 H43A 110.0 . . ?
O8 C43 H43B 110.0 . . ?
C42 C43 H43A 110.0 . . ?
C42 C43 H43B 110.0 . . ?
H43A C43 H43B 108.3 . . ?
O8 C44 H44A 109.8 . . ?
O8 C44 H44B 109.8 . . ?
O8 C44 C45 109.6(3) . . ?
H44A C44 H44B 108.2 . . ?
C45 C44 H44A 109.8 . . ?
C45 C44 H44B 109.8 . . ?
O9 C45 C44 108.3(3) . . ?
O9 C45 H45A 110.0 . . ?
O9 C45 H45B 110.0 . . ?
C44 C45 H45A 110.0 . . ?
C44 C45 H45B 110.0 . . ?
H45A C45 H45B 108.4 . . ?
O9 C46 H46A 109.8 . . ?
O9 C46 H46B 109.8 . . ?
O9 C46 C47 109.5(3) . . ?
H46A C46 H46B 108.2 . . ?
C47 C46 H46A 109.8 . . ?
C47 C46 H46B 109.8 . . ?
O10 C47 C46 109.2(3) . . ?
O10 C47 H47A 109.8 . . ?
O10 C47 H47B 109.8 . . ?
C46 C47 H47A 109.8 . . ?
C46 C47 H47B 109.8 . . ?
H47A C47 H47B 108.3 . . ?
O11 C50 H50A 109.7 . . ?
O11 C50 H50B 109.7 . . ?
O11 C50 C51 109.8(3) . . ?
H50A C50 H50B 108.2 . . ?
C51 C50 H50A 109.7 . . ?
C51 C50 H50B 109.7 . . ?
O12 C51 C50 110.4(4) . . ?
O12 C51 H51A 109.6 . . ?
O12 C51 H51B 109.6 . . ?
C50 C51 H51A 109.6 . . ?
C50 C51 H51B 109.6 . . ?
H51A C51 H51B 108.1 . . ?
O12 C52 H52A 109.9 . . ?
O12 C52 H52B 109.9 . . ?
O12 C52 C53 109.0(3) . . ?
H52A C52 H52B 108.3 . . ?
C53 C52 H52A 109.9 . . ?
C53 C52 H52B 109.9 . . ?
O7 C53 C52 108.9(3) . . ?
O7 C53 H53A 109.9 . . ?
O7 C53 H53B 109.9 . . ?
C52 C53 H53A 109.9 . . ?
C52 C53 H53B 109.9 . . ?
H53A C53 H53B 108.3 . . ?
Cs1 C48 H48A 68.3 . . ?
Cs1 C48 H48B 155.5 . . ?
O10 C48 Cs1 53.4(2) . . ?
O10 C48 H48A 109.7 . . ?
O10 C48 H48B 109.7 . . ?
O10 C48 C49 109.9(4) . . ?
H48A C48 H48B 108.2 . . ?
C49 C48 Cs1 93.9(3) . . ?
C49 C48 H48A 109.7 . . ?
C49 C48 H48B 109.7 . . ?
O11 C49 C48 98.9(4) . . ?
O11 C49 H49A 112.0 . . ?
O11 C49 H49B 112.0 . . ?
C48 C49 H49A 112.0 . . ?
C48 C49 H49B 112.0 . . ?
H49A C49 H49B 109.7 . . ?
O10 C48A H48C 111.7 . . ?
O10 C48A H48D 111.7 . . ?
O10 C48A C49A 100.3(5) . . ?
H48C C48A H48D 109.5 . . ?
C49A C48A H48C 111.7 . . ?
C49A C48A H48D 111.7 . . ?
O11 C49A H49C 109.2 . . ?
O11 C49A H49D 109.2 . . ?
C48A C49A O11 111.9(6) . . ?
C48A C49A H49C 109.2 . . ?
C48A C49A H49D 109.2 . . ?
H49C C49A H49D 107.9 . . ?
C1 N1 C6 120.2(2) . . ?
C4 N2 C18 123.8(2) . . ?
N1 C1 C3 125.5(2) . . ?
N1 C1 C2 119.4(2) . . ?
C3 C1 C2 115.1(2) . . ?
C1 C3 H3 115.7 . . ?
C1 C3 C4 128.6(2) . . ?
C4 C3 H3 115.7 . . ?
N2 C4 C3 125.8(2) . . ?
N2 C4 C5 113.8(2) . . ?
C3 C4 C5 120.3(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C7 121.7(2) . . ?
N1 C6 C11 119.1(2) . . ?
C7 C6 C11 118.9(2) . . ?
C6 C7 C12 120.7(2) . . ?
C8 C7 C6 119.5(3) . . ?
C8 C7 C12 119.8(3) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.4(3) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.0(3) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 119.0 . . ?
C9 C10 C11 122.0(3) . . ?
C11 C10 H10 119.0 . . ?
C6 C11 C15 120.8(2) . . ?
C10 C11 C6 119.3(3) . . ?
C10 C11 C15 119.8(3) . . ?
C7 C12 H12 107.6 . . ?
C7 C12 C14 112.1(3) . . ?
C13 C12 C7 111.3(3) . . ?
C13 C12 H12 107.6 . . ?
C13 C12 C14 110.5(3) . . ?
C14 C12 H12 107.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 107.7 . . ?
C11 C15 C16 112.5(3) . . ?
C11 C15 C17 110.1(3) . . ?
C16 C15 H15 107.7 . . ?
C17 C15 H15 107.7 . . ?
C17 C15 C16 110.9(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C19 121.1(2) . . ?
N2 C18 C23 118.6(2) . . ?
C19 C18 C23 119.7(2) . . ?
C18 C19 C24 119.6(2) . . ?
C20 C19 C18 118.7(2) . . ?
C20 C19 C24 121.6(3) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.8(3) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.2(3) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.4(3) . . ?
C23 C22 H22 119.3 . . ?
C18 C23 C27 119.1(2) . . ?
C22 C23 C18 119.3(3) . . ?
C22 C23 C27 121.6(2) . . ?
C19 C24 H24 107.2 . . ?
C19 C24 C25 110.6(2) . . ?
C19 C24 C26 113.8(2) . . ?
C25 C24 H24 107.2 . . ?
C26 C24 H24 107.2 . . ?
C26 C24 C25 110.5(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 107.1 . . ?
C23 C27 C28 111.0(2) . . ?
C23 C27 C29 113.9(3) . . ?
C28 C27 H27 107.1 . . ?
C29 C27 H27 107.1 . . ?
C29 C27 C28 110.2(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C55 C54 C59 117.1(5) . . ?
C55 C54 C60 119.2(5) . . ?
C59 C54 C60 123.4(5) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 120.1(5) . . ?
C56 C55 H55 120.0 . . ?
C55 C56 H56 119.7 . . ?
C55 C56 C57 120.6(5) . . ?
C57 C56 H56 119.7 . . ?
C56 C57 H57 119.7 . . ?
C58 C57 C56 120.5(6) . . ?
C58 C57 H57 119.7 . . ?
C57 C58 H58 120.5 . . ?
C59 C58 C57 119.1(5) . . ?
C59 C58 H58 120.5 . . ?
C54 C59 H59 118.7 . . ?
C58 C59 C54 122.7(5) . . ?
C58 C59 H59 118.7 . . ?
C54 C60 H60A 109.5 . . ?
C54 C60 H60B 109.5 . . ?
C54 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cs1 O1 C30 C31 28.2(3) . . . . ?
Cs1 O1 C41 C40 62.7(3) . . . . ?
Cs1 O2 C31 C30 67.1(2) . . . . ?
Cs1 O2 C32 C33 -36.2(3) . . . . ?
Cs1 O3 C33 C32 -66.5(2) . . . . ?
Cs1 O3 C34 C35 -64.9(3) . . . . ?
Cs1 O4 C35 C34 -19.2(3) . . . . ?
Cs1 O4 C36 C37 17.9(3) . . . . ?
Cs1 O5 C37 C36 78.4(2) . . . . ?
Cs1 O5 C38 C39 -67.5(2) . . . . ?
Cs1 O6 C39 C38 -36.5(3) . . . . ?
Cs1 O6 C40 C41 35.8(3) . . . . ?
Cs1 O7 C42 C43 69.5(3) . . . . ?
Cs1 O7 C53 C52 34.3(5) . . . . ?
Cs1 O8 C43 C42 25.9(3) . . . . ?
Cs1 O8 C44 C45 -30.5(4) . . . . ?
Cs1 O9 C45 C44 -71.1(2) . . . . ?
Cs1 O9 C46 C47 70.7(3) . . . . ?
Cs1 O10 C47 C46 23.9(4) . . . . ?
Cs1 O10 C48 C49 79.7(4) . . . . ?
Cs1 O10 C48A C49A -29.1(7) . . . . ?
Cs1 O11 C50 C51 -41.5(5) . . . . ?
Cs1 O11 C49 C48 40.1(5) . . . . ?
Cs1 O11 C49A C48A -74.9(6) . . . . ?
Cs1 O12 C51 C50 -60.3(4) . . . . ?
Cs1 O12 C52 C53 64.6(3) . . . . ?
Cs1 C42 C43 O8 -18.9(3) . . . . ?
Cs1 C48 C49 O11 -29.5(4) . . . . ?
O1 C30 C31 Cs1 -19.5(2) . . . . ?
O1 C30 C31 O2 -64.6(3) . . . . ?
O2 C32 C33 O3 69.4(3) . . . . ?
O3 C34 C35 O4 55.6(3) . . . . ?
O4 C36 C37 O5 -67.1(3) . . . . ?
O5 C38 C39 O6 70.7(3) . . . . ?
O6 C40 C41 O1 -66.5(3) . . . . ?
O7 C42 C43 O8 -65.6(4) . . . . ?
O8 C44 C45 O9 71.4(3) . . . . ?
O9 C46 C47 O10 -66.9(4) . . . . ?
O10 C48 C49 O11 -81.9(5) . . . . ?
O10 C48A C49A O11 70.7(7) . . . . ?
O11 C50 C51 O12 69.3(5) . . . . ?
O12 C52 C53 O7 -69.5(4) . . . . ?
C30 O1 C41 C40 -78.2(3) . . . . ?
C31 O2 C32 C33 -169.7(2) . . . . ?
C32 O2 C31 Cs1 138.9(2) . . . . ?
C32 O2 C31 C30 -154.0(2) . . . . ?
C33 O3 C34 C35 61.3(3) . . . . ?
C34 O3 C33 C32 165.4(2) . . . . ?
C35 O4 C36 C37 170.4(2) . . . . ?
C36 O4 C35 C34 -170.5(2) . . . . ?
C37 O5 C38 C39 176.4(2) . . . . ?
C38 O5 C37 C36 -161.2(2) . . . . ?
C39 O6 C40 C41 177.0(2) . . . . ?
C40 O6 C39 C38 -177.1(2) . . . . ?
C41 O1 C30 C31 166.7(2) . . . . ?
C42 O7 C53 C52 178.7(3) . . . . ?
C43 O8 C44 C45 180.0(3) . . . . ?
C44 O8 C43 C42 176.5(3) . . . . ?
C45 O9 C46 C47 -176.0(3) . . . . ?
C46 O9 C45 C44 176.2(3) . . . . ?
C47 O10 C48 Cs1 -158.9(4) . . . . ?
C47 O10 C48 C49 -79.3(6) . . . . ?
C47 O10 C48A C49A -170.4(5) . . . . ?
C50 O11 C49 C48 175.4(4) . . . . ?
C50 O11 C49A C48A 84.6(7) . . . . ?
C51 O12 C52 C53 -176.6(3) . . . . ?
C52 O12 C51 C50 -175.3(4) . . . . ?
C53 O7 C42 Cs1 -151.7(3) . . . . ?
C53 O7 C42 C43 -82.2(4) . . . . ?
C48 O10 C47 C46 178.9(4) . . . . ?
C49 O11 C50 C51 -173.0(4) . . . . ?
C48A O10 C47 C46 167.1(4) . . . . ?
C49A O11 C50 C51 163.2(5) . . . . ?
N1 C1 C3 C4 15.9(4) . . . . ?
N1 C6 C7 C8 -173.1(3) . . . . ?
N1 C6 C7 C12 9.2(4) . . . . ?
N1 C6 C11 C10 173.1(3) . . . . ?
N1 C6 C11 C15 -2.6(4) . . . . ?
N2 C18 C19 C20 170.5(2) . . . . ?
N2 C18 C19 C24 -5.9(4) . . . . ?
N2 C18 C23 C22 -170.7(2) . . . . ?
N2 C18 C23 C27 8.1(4) . . . . ?
C1 N1 C6 C7 -110.9(3) . . . . ?
C1 N1 C6 C11 75.3(3) . . . . ?
C1 C3 C4 N2 169.4(3) . . . . ?
C1 C3 C4 C5 -8.8(4) . . . . ?
C4 N2 C18 C19 79.1(3) . . . . ?
C4 N2 C18 C23 -110.5(3) . . . . ?
C2 C1 C3 C4 -163.7(3) . . . . ?
C6 N1 C1 C3 -159.2(3) . . . . ?
C6 N1 C1 C2 20.4(4) . . . . ?
C6 C7 C8 C9 0.2(5) . . . . ?
C6 C7 C12 C13 105.7(3) . . . . ?
C6 C7 C12 C14 -130.0(3) . . . . ?
C6 C11 C15 C16 -131.3(3) . . . . ?
C6 C11 C15 C17 104.3(3) . . . . ?
C7 C6 C11 C10 -0.9(4) . . . . ?
C7 C6 C11 C15 -176.6(3) . . . . ?
C7 C8 C9 C10 -1.0(5) . . . . ?
C8 C7 C12 C13 -72.0(4) . . . . ?
C8 C7 C12 C14 52.2(4) . . . . ?
C8 C9 C10 C11 0.9(5) . . . . ?
C9 C10 C11 C6 0.1(5) . . . . ?
C9 C10 C11 C15 175.9(3) . . . . ?
C10 C11 C15 C16 52.9(4) . . . . ?
C10 C11 C15 C17 -71.4(4) . . . . ?
C11 C6 C7 C8 0.7(4) . . . . ?
C11 C6 C7 C12 -177.0(3) . . . . ?
C12 C7 C8 C9 178.0(3) . . . . ?
C18 N2 C4 C3 2.2(4) . . . . ?
C18 N2 C4 C5 -179.5(2) . . . . ?
C18 C19 C20 C21 -0.1(4) . . . . ?
C18 C19 C24 C25 81.3(3) . . . . ?
C18 C19 C24 C26 -153.7(3) . . . . ?
C18 C23 C27 C28 82.0(3) . . . . ?
C18 C23 C27 C29 -153.0(3) . . . . ?
C19 C18 C23 C22 -0.1(4) . . . . ?
C19 C18 C23 C27 178.7(2) . . . . ?
C19 C20 C21 C22 0.0(4) . . . . ?
C20 C19 C24 C25 -95.0(3) . . . . ?
C20 C19 C24 C26 30.0(4) . . . . ?
C20 C21 C22 C23 0.1(4) . . . . ?
C21 C22 C23 C18 0.0(4) . . . . ?
C21 C22 C23 C27 -178.8(3) . . . . ?
C22 C23 C27 C28 -99.3(3) . . . . ?
C22 C23 C27 C29 25.8(4) . . . . ?
C23 C18 C19 C20 0.2(4) . . . . ?
C23 C18 C19 C24 -176.2(2) . . . . ?
C24 C19 C20 C21 176.2(3) . . . . ?
C54 C55 C56 C57 -1.3(7) . . . . ?
C55 C54 C59 C58 -0.3(6) . . . . ?
C55 C56 C57 C58 0.7(7) . . . . ?
C56 C57 C58 C59 0.0(7) . . . . ?
C57 C58 C59 C54 -0.2(7) . . . . ?
C59 C54 C55 C56 1.0(6) . . . . ?
C60 C54 C55 C56 -172.2(5) . . . . ?
C60 C54 C59 C58 172.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_186am22vgr07cs216c6_100k_0ma
_database_code_depnum_ccdc_archive 'CCDC 2256947'
loop_
_audit_author_name
_audit_author_address
'Antonio Martinez-Martinez'
;University of Huelva
Spain
;
_audit_update_record             
;
2023-04-17 deposited with the CCDC.	2023-06-15 downloaded from the CCDC.
;
_audit_creation_date             2023-02-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H48 Cs O12, C29 H41 N2'
_chemical_formula_sum            'C53 H89 Cs N2 O12'
_chemical_formula_weight         1079.17
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           9
_space_group_name_H-M_alt        'C 1 c 1'
_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'

_cell_length_a                   26.0601(5)
_cell_length_b                   13.0041(2)
_cell_length_c                   18.7072(3)
_cell_angle_alpha                90
_cell_angle_beta                 117.4710(10)
_cell_angle_gamma                90
_cell_volume                     5624.82(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      41.14
_cell_measurement_theta_min      2.82
_shelx_estimated_absorpt_T_max   0.882
_shelx_estimated_absorpt_T_min   0.847
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  0.1610
_exptl_absorpt_correction_T_min  0.1067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0864 before and 0.0405 after correction.
The Ratio of minimum to maximum transmission is 0.6627.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            222006
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         41.176
_diffrn_reflns_theta_min         2.694
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker D8 Quest'
_diffrn_measurement_device_type  'Bruker CHi Fixed Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed x-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I/mS high brilliance'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.977
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                30397
_reflns_number_total             36941
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker Apex3, 2020'
_computing_data_collection       'Bruker Apex3, 2020'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.330
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.51(3)
_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     936
_refine_ls_number_reflns         36941
_refine_ls_number_restraints     4732
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0283
_refine_ls_restrained_S_all      1.192
_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)+(0.0344P)²+3.2146P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0771
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.49(3)
 0.51(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 O2-C34 = O2-C1F = O3-C37 = O3-C33 = O4-C30 = O5-C1A = O6-C1C = O6-C1B = O7-C1E
 1.43 with sigma of 0.02
 O6-C1B = O6-C1C = O6A-C1Y = O6A-C1S = O7-C1D = O7-C1E = O7A-C1T = O7A-C1Z =
 O2-C1F = O2-C34 = O2A-C1R = O2A-C34A = O3-C37 = O3-C33 = O3A-C37A = O3A-C33A =
 O4-C30 = O4-C38 = O4A-C30A = O4A-C38A = O5-C35 = O5-C1A = O5A-C35A = O5A-C1Q
 1.42 with sigma of 0.01
 C37-C34 = C1R-C1Z = C1F-C1E = C1S-C1T = C1D-C1C = C1Q-C1Y = C1B-C1A = C38A-
 C35A = C38-C35 = C33A-C30A = C33-C30 = C37A-C34A
 1.49 with sigma of 0.01
 C1I-C1H = C1V-C1W = C31-C1G = C39-C36 = C39A-C36A = C32-C1O = C32A-C2A = C1M-
 C1L = C1K-C1J = C40-C1X
 1.49 with sigma of 0.01
 O13-C32 = O13-C1M = O13A-C32A = O11-C1L = O11-C1K = O11A-C1N = O11A-C40 = O10-
 C1J = O10-C1I = O10A-C1X = O10A-C1W = O9-C1H = O9-C1G = O9A-C1V = O8-C31 = O8-
 C36 = O8A-C31A = O8A-C36A = O1-C1O = O1A-C39A = O1A-C2A
 1.42 with sigma of 0.1
 O4-C38 = O7-C1D
 1.42 with sigma of 0.02
 C41-C1N
 1.49 with sigma of 0.01
 O11A-C41
 1.42 with sigma of 0.01
 C34-C37 = C33-C30 = C1A-C1B = C1C-C1D = C1E-C1F
 1.49 with sigma of 0.02
 C42-C31A
 1.49 with sigma of 0.01
 O8A-C42
 1.42 with sigma of 0.01
 C33-Cs1
 4.2 with sigma of 0.01
 C37A-C34A
 1.49 with sigma of 0.01
 O9-C1H
 1.42 with sigma of 0.02
 C39-C36 = C31-C1G = C1H-C1I = C1J-C1K = C1L-C1M
 1.49 with sigma of 0.02
 C33-C30
 1.4 with sigma of 0.1
 O3-C33
 1.42 with sigma of 0.1
 O1-C39 = O1-C1O = O8-C36 = O8-C31 = O9-C1G = O10-C1I = O10-C1J = O11-C1L =
 O11-C1K
 1.43 with sigma of 0.02
 C1M-C1L = C1O-C32
 1.49 with sigma of 0.01
 O13-C32 = O13-C1M
 1.43 with sigma of 0.01
 O3-C37
 1.42 with sigma of 0.1
 O4-C33 = O5-C1B
 2.38 with sigma of 0.04
 C33A-C37A
 2.38 with sigma of 0.01
 C1S-C1Y
 2.38 with sigma of 0.01
 C41-C40
 2.38 with sigma of 0.01
 C32A-C1N
 2.38 with sigma of 0.01
 C42-C36A
 2.38 with sigma of 0.01
 O2-C37 = O2-C1E = O3-C34 = O3-C30 = O5-C38 = O6-C1D = O7-C1F = O7-C1C
 2.37 with sigma of 0.04
 O6-C1A
 2.36 with sigma of 0.04
 O7A-C1R = O2A-C37A
 2.4 with sigma of 0.01
 C1R-C34A
 2.38 with sigma of 0.01
 C37A-C33A
 2.38 with sigma of 0.01
 O11-C1J
 2.36 with sigma of 0.04
 C37-C33
 2.38 with sigma of 0.01
 C33-O4
 2.38 with sigma of 0.01
 O1-C36 = O8-C39 = O8-C1G = O10-C1H = O11-C1M
 2.37 with sigma of 0.04
 O9-C31 = O9-C1I = O10-C1K
 2.38 with sigma of 0.04
 O2-C34 \\sim O2-C1F \\sim O3-C37 \\sim O3-C33 \\sim O4-C30 \\sim O4-C38 \\sim
O5-C1A \\sim O6-C1B \\sim O6-
 C1C \\sim O7-C1D \\sim O7-C1E
 with sigma of 0.02
 C34-C37 \\sim C33-C30 \\sim C1A-C1B \\sim C1C-C1D \\sim C1E-C1F
 with sigma of 0.02
 C37-C33 \\sim C30-C38 \\sim C1B-C1C \\sim C1D-C1E \\sim C1F-C34
 with sigma of 0.04
 O2-C37 \\sim O3-C30 \\sim O5-C1B \\sim O6-C1D \\sim O7-C1F \\sim O3-C34 \\sim
O4-C33 \\sim O5-C38 \\sim O6-
 C1A \\sim O7-C1C \\sim O2-C1E
 with sigma of 0.04
 C39-C36 \\sim C31-C1G \\sim C1H-C1I \\sim C1J-C1K \\sim C1L-C1M
 with sigma of 0.02
 O1-C39 \\sim O1-C1O \\sim O8-C36 \\sim O8-C31 \\sim O9-C1G \\sim O9-C1H \\sim
O10-C1I \\sim O10-C1J \\sim O11-
 C1K \\sim O11-C1L
 with sigma of 0.02
 C36-C31 \\sim C1G-C1H \\sim C1I-C1J \\sim C1K-C1L \\sim C1O-C39
 with sigma of 0.04
 O1-C36 \\sim O8-C1G \\sim O9-C1I \\sim O10-C1K \\sim O11-C1M \\sim O8-C39
\\sim O9-C31 \\sim O10-C1H ~
 O11-C1J
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
O2 \\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim O7 \\sim C34 \\sim C37 \\sim C33
\\sim C30 \\sim C38 \\sim C1A \\sim C1B \\sim C1C \\sim C1D \\sim C1E \\sim
C1F: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
O1 \\sim O8 \\sim O9 \\sim O10 \\sim O11 \\sim C39 \\sim C36 \\sim C31 \\sim
C1G \\sim C1H \\sim C1I \\sim C1J \\sim C1K \\sim C1L \\sim C1M \\sim C1O:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Cs1 \\sim O4A \\sim O5 \\sim O13 \\sim O11 \\sim O11A \\sim O8A \\sim O3A \\sim
O2 \\sim O6A \\sim O9 \\sim O13A \\sim O4 \\sim C38A \\sim C30A \\sim C35 \\sim
C1A \\sim C1M \\sim C32 \\sim O6 \\sim O5A \\sim C1B \\sim H1BA \\sim C35A
\\sim H35C \\sim C1Q \\sim H1QB \\sim C1K \\sim C1L \\sim C40 \\sim C41 \\sim
C1O \\sim H1OB \\sim O1 \\sim C39A \\sim H39D \\sim C36A \\sim C39 \\sim H39B
\\sim C1I \\sim H1IA \\sim C1J \\sim H1JB \\sim O10A \\sim O10 \\sim C1X \\sim
H1XB \\sim C42 \\sim C33A \\sim C37A \\sim C34 \\sim C1F \\sim C1S \\sim C1Y
\\sim H32B \\sim O1A \\sim C2A \\sim H2AA \\sim C37 \\sim H37A \\sim O2A \\sim
C34A \\sim H34D \\sim C1R \\sim H1RB \\sim C1G \\sim C1H \\sim O3 \\sim C33
\\sim H33B \\sim C1N \\sim C32A \\sim C30 \\sim C38 \\sim H38C \\sim H38D \\sim
H30C \\sim H30D \\sim H35A \\sim H35B \\sim H1AA \\sim H1AB \\sim H1MA \\sim
H1MB \\sim H32A \\sim C1C \\sim H1BB \\sim H35D \\sim H1QA \\sim H1KA \\sim
H1KB \\sim H1LA \\sim H1LB \\sim H40A \\sim H40B \\sim H41A \\sim H41B \\sim
H1OA \\sim H39C \\sim H36C \\sim H36D \\sim H39A \\sim C36 \\sim H1IB \\sim
H1JA \\sim C1W \\sim H1XA \\sim C31A \\sim H42A \\sim H42B \\sim H33C \\sim
H33D \\sim H37C \\sim H37D \\sim H34A \\sim H34B \\sim C1E \\sim H1FA \\sim
H1FB \\sim H1SA \\sim H1SB \\sim C1T \\sim H1YA \\sim H1YB \\sim H2AB \\sim
H37B \\sim H34C \\sim H1RA \\sim C1Z \\sim C31 \\sim H1GA \\sim H1GB \\sim H1HA
\\sim H1HB \\sim C1V \\sim H1WA \\sim H33A \\sim H1NA \\sim H1NB \\sim H32C
\\sim H32D \\sim H30A \\sim H30B \\sim H38A \\sim H38B \\sim H1CA \\sim H1CB
\\sim C1D \\sim O8 \\sim H36A \\sim H36B \\sim H1WB \\sim O9A \\sim H31C \\sim
H31D \\sim O7 \\sim H1EA \\sim H1EB \\sim O7A \\sim H1TA \\sim H1TB \\sim H1ZA
\\sim H1ZB \\sim H31A \\sim H31B \\sim H1VA \\sim H1VB \\sim H1DA \\sim H1DB:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(O3) = Uanis(O3A)
Uanis(C33A) = Uanis(C30)
5. Rigid body (RIGU) restrains
 O2, O3, O4, O5, O6, O7, C34, C37, C33, C30, C38, C1A, C1B, C1C, C1D, C1E, C1F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, O8, O9, O10, O11, C39, C36, C31, C1G, C1H, C1I, C1J, C1K, C1L, C1M, C1O
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cs1, O4A, O5, O13, O11, O11A, O8A, O3A, O2, O6A, O9, O13A, O4, C38A, C30A,
 C35, C1A, C1M, C32, O6, O5A, C1B, H1BA, C35A, H35C, C1Q, H1QB, C1K, C1L, C40,
 C41, C1O, H1OB, O1, C39A, H39D, C36A, C39, H39B, C1I, H1IA, C1J, H1JB, O10A,
 O10, C1X, H1XB, C42, C33A, C37A, C34, C1F, C1S, C1Y, H32B, O1A, C2A, H2AA, C37,
  H37A, O2A, C34A, H34D, C1R, H1RB, C1G, C1H, O3, C33, H33B, C1N, C32A, C30,
 C38, H38C, H38D, H30C, H30D, H35A, H35B, H1AA, H1AB, H1MA, H1MB, H32A, C1C,
 H1BB, H35D, H1QA, H1KA, H1KB, H1LA, H1LB, H40A, H40B, H41A, H41B, H1OA, H39C,
 H36C, H36D, H39A, C36, H1IB, H1JA, C1W, H1XA, C31A, H42A, H42B, H33C, H33D,
 H37C, H37D, H34A, H34B, C1E, H1FA, H1FB, H1SA, H1SB, C1T, H1YA, H1YB, H2AB,
 H37B, H34C, H1RA, C1Z, C31, H1GA, H1GB, H1HA, H1HB, C1V, H1WA, H33A, H1NA,
 H1NB, H32C, H32D, H30A, H30B, H38A, H38B, H1CA, H1CB, C1D, O8, H36A, H36B,
 H1WB, O9A, H31C, H31D, O7, H1EA, H1EB, O7A, H1TA, H1TB, H1ZA, H1ZB, H31A, H31B,
  H1VA, H1VB, H1DA, H1DB
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C35(0.5) H35A(0.5) H35B(0.5) O2(0.5) O3(0.5) O4(0.5) O5(0.5)
 O6(0.5) O7(0.5) C34(0.5) H34A(0.5) H34B(0.5) C37(0.5) H37A(0.5) H37B(0.5)
 C33(0.5) H33A(0.5) H33B(0.5) C30(0.5) H30A(0.5) H30B(0.5) C38(0.5) H38A(0.5)
 H38B(0.5) C1A(0.5) H1AA(0.5) H1AB(0.5) C1B(0.5) H1BA(0.5) H1BB(0.5) C1C(0.5)
 H1CA(0.5) H1CB(0.5) C1D(0.5) H1DA(0.5) H1DB(0.5) C1E(0.5) H1EA(0.5) H1EB(0.5)
 C1F(0.5) H1FA(0.5) H1FB(0.5) O1(0.5) O8(0.5) O9(0.5) O10(0.5) O11(0.5)
 C39(0.5) H39A(0.5) H39B(0.5) C36(0.5) H36A(0.5) H36B(0.5) C31(0.5) H31A(0.5)
 H31B(0.5) C1G(0.5) H1GA(0.5) H1GB(0.5) C1H(0.5) H1HA(0.5) H1HB(0.5) C1I(0.5)
 H1IA(0.5) H1IB(0.5) C1J(0.5) H1JA(0.5) H1JB(0.5) C1K(0.5) H1KA(0.5) H1KB(0.5)
 C1L(0.5) H1LA(0.5) H1LB(0.5) C1M(0.5) H1MA(0.5) H1MB(0.5) C1O(0.5) H1OA(0.5)
 H1OB(0.5) O13(0.5) C32(0.5) H32A(0.5) H32B(0.5) O11A(0.5) O13A(0.5) O5A(0.5)
 O2A(0.5) O9A(0.5) O10A(0.5) O4A(0.5) O8A(0.5) O7A(0.5) O3A(0.5) O1A(0.5)
 O6A(0.5) C38A(0.5) H38C(0.5) H38D(0.5) C35A(0.5) H35C(0.5) H35D(0.5) C40(0.5)
 H40A(0.5) H40B(0.5) C1N(0.5) H1NA(0.5) H1NB(0.5) C32A(0.5) H32C(0.5) H32D(0.5)
 C1Q(0.5) H1QA(0.5) H1QB(0.5) C33A(0.5) H33C(0.5) H33D(0.5) C30A(0.5) H30C(0.5)
 H30D(0.5) C34A(0.5) H34C(0.5) H34D(0.5) C1R(0.5) H1RA(0.5) H1RB(0.5) C39A(0.5)
 H39C(0.5) H39D(0.5) C36A(0.5) H36C(0.5) H36D(0.5) C1S(0.5) H1SA(0.5) H1SB(0.5)
 C1T(0.5) H1TA(0.5) H1TB(0.5) C1V(0.5) H1VA(0.5) H1VB(0.5) C1W(0.5) H1WA(0.5)
 H1WB(0.5) C1X(0.5) H1XA(0.5) H1XB(0.5) C31A(0.5) H31C(0.5) H31D(0.5) C1Y(0.5)
 H1YA(0.5) H1YB(0.5) C1Z(0.5) H1ZA(0.5) H1ZB(0.5) C2A(0.5) H2AA(0.5) H2AB(0.5)
 C37A(0.5) H37C(0.5) H37D(0.5) C41(0.5) H41A(0.5) H41B(0.5) C42(0.5) H42A(0.5)
 H42B(0.5)
7.a Ternary CH refined with riding coordinates:
 C27(H27), C15(H15), C24(H24), C12(H12)
7.b Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C34(H34A,H34B), C37(H37A,H37B), C33(H33A,H33B), C30(H30A,
 H30B), C38(H38A,H38B), C1A(H1AA,H1AB), C1B(H1BA,H1BB), C1C(H1CA,H1CB),
 C1D(H1DA,H1DB), C1E(H1EA,H1EB), C1F(H1FA,H1FB), C39(H39A,H39B), C36(H36A,H36B),
  C31(H31A,H31B), C1G(H1GA,H1GB), C1H(H1HA,H1HB), C1I(H1IA,H1IB), C1J(H1JA,
 H1JB), C1K(H1KA,H1KB), C1L(H1LA,H1LB), C1M(H1MA,H1MB), C1O(H1OA,H1OB),
 C32(H32A,H32B), C38A(H38C,H38D), C35A(H35C,H35D), C40(H40A,H40B), C1N(H1NA,
 H1NB), C32A(H32C,H32D), C1Q(H1QA,H1QB), C33A(H33C,H33D), C30A(H30C,H30D),
 C34A(H34C,H34D), C1R(H1RA,H1RB), C39A(H39C,H39D), C36A(H36C,H36D), C1S(H1SA,
 H1SB), C1T(H1TA,H1TB), C1V(H1VA,H1VB), C1W(H1WA,H1WB), C1X(H1XA,H1XB),
 C31A(H31C,H31D), C1Y(H1YA,H1YB), C1Z(H1ZA,H1ZB), C2A(H2AA,H2AB), C37A(H37C,
 H37D), C41(H41A,H41B), C42(H42A,H42B)
7.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C3(H3), C21(H21), C10(H10), C20(H20), C9(H9), C8(H8)
7.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C14(H14A,H14B,H14C), C26(H26A,H26B,H26C), C25(H25A,H25B,
 H25C), C2(H2A,H2B,H2C), C5(H5A,H5B,H5C), C17(H17A,H17B,H17C), C16(H16A,H16B,
 H16C), C29(H29A,H29B,H29C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.35886(6) 0.25005(2) 0.63260(8) 0.01775(2) Uani 1 1 d D . . . .
C22 C 0.60092(16) -0.0922(3) 1.0460(2) 0.0247(6) Uani 1 1 d . . . . .
H22 H 0.632192 -0.068978 1.094788 0.030 Uiso 1 1 calc R U . . .
C28 C 0.6929(2) -0.2298(4) 1.1511(3) 0.0302(8) Uani 1 1 d . . . . .
H28A H 0.684141 -0.190183 1.188708 0.045 Uiso 1 1 calc R U . . .
H28B H 0.710207 -0.184462 1.126311 0.045 Uiso 1 1 calc R U . . .
H28C H 0.720013 -0.285172 1.180259 0.045 Uiso 1 1 calc R U . . .
C27 C 0.63757(16) -0.2756(4) 1.0861(2) 0.0237(6) Uani 1 1 d . . . . .
H27 H 0.648863 -0.323338 1.053853 0.028 Uiso 1 1 calc R U . . .
N1 N 0.67674(13) -0.33657(19) 0.82779(17) 0.0195(5) Uani 1 1 d . . . . .
C3 C 0.6084(2) -0.34254(8) 0.8830(3) 0.01799(16) Uani 1 1 d . . . . .
H3 H 0.608432 -0.269491 0.882814 0.022 Uiso 1 1 calc R U . . .
N2 N 0.53983(13) -0.3362(2) 0.93684(18) 0.0205(5) Uani 1 1 d . . . . .
C14 C 0.6099(2) -0.3397(4) 0.6403(3) 0.0358(9) Uani 1 1 d . . . . .
H14A H 0.648435 -0.360924 0.681184 0.054 Uiso 1 1 calc R U . . .
H14B H 0.613561 -0.297481 0.599484 0.054 Uiso 1 1 calc R U . . .
H14C H 0.586634 -0.400753 0.614692 0.054 Uiso 1 1 calc R U . . .
C4 C 0.57072(13) -0.3871(2) 0.90970(18) 0.0176(5) Uani 1 1 d . . . . .
C6 C 0.66853(16) -0.2310(3) 0.8114(2) 0.0185(5) Uani 1 1 d . . . . .
C21 C 0.56225(19) -0.0224(3) 0.9949(3) 0.0297(7) Uani 1 1 d . . . . .
H21 H 0.567582 0.048779 1.007777 0.036 Uiso 1 1 calc R U . . .
C7 C 0.62148(14) -0.1965(3) 0.73697(18) 0.0192(5) Uani 1 1 d . . . . .
C11 C 0.70976(16) -0.1587(2) 0.8620(2) 0.0212(5) Uani 1 1 d . . . . .
C26 C 0.4722(2) -0.1930(3) 0.7579(2) 0.0307(7) Uani 1 1 d . . . . .
H26A H 0.477873 -0.121848 0.745757 0.046 Uiso 1 1 calc R U . . .
H26B H 0.440885 -0.224432 0.710024 0.046 Uiso 1 1 calc R U . . .
H26C H 0.508008 -0.232000 0.773351 0.046 Uiso 1 1 calc R U . . .
C18 C 0.54906(15) -0.2308(3) 0.9547(2) 0.0191(5) Uani 1 1 d . . . . .
C10 C 0.7024(2) -0.0547(3) 0.8410(3) 0.0275(7) Uani 1 1 d . . . . .
H10 H 0.729695 -0.006100 0.875876 0.033 Uiso 1 1 calc R U . . .
C23 C 0.59531(14) -0.1983(2) 1.0276(2) 0.0203(5) Uani 1 1 d . . . . .
C25 C 0.4016(2) -0.1347(4) 0.8052(3) 0.0364(9) Uani 1 1 d . . . . .
H25A H 0.368800 -0.170325 0.762096 0.055 Uiso 1 1 calc R U . . .
H25B H 0.404970 -0.065434 0.787113 0.055 Uiso 1 1 calc R U . . .
H25C H 0.395375 -0.129685 0.852938 0.055 Uiso 1 1 calc R U . . .
C1 C 0.64633(14) -0.3884(2) 0.85636(19) 0.0183(5) Uani 1 1 d . . . . .
C2 C 0.65624(17) -0.5025(2) 0.8570(2) 0.0229(6) Uani 1 1 d . . . . .
H2A H 0.692979 -0.515340 0.856028 0.034 Uiso 1 1 calc R U . . .
H2B H 0.624585 -0.533848 0.809457 0.034 Uiso 1 1 calc R U . . .
H2C H 0.657616 -0.532618 0.905854 0.034 Uiso 1 1 calc R U . . .
C15 C 0.76060(17) -0.1949(3) 0.9388(2) 0.0246(6) Uani 1 1 d . . . . .
H15 H 0.768561 -0.268007 0.930624 0.029 Uiso 1 1 calc R U . . .
C5 C 0.56087(16) -0.5031(2) 0.9092(2) 0.0242(6) Uani 1 1 d . . . . .
H5A H 0.596041 -0.536137 0.949840 0.036 Uiso 1 1 calc R U . . .
H5B H 0.551476 -0.530925 0.855848 0.036 Uiso 1 1 calc R U . . .
H5C H 0.528774 -0.516534 0.921451 0.036 Uiso 1 1 calc R U . . .
C24 C 0.45678(17) -0.1943(3) 0.8262(2) 0.0247(6) Uani 1 1 d . . . . .
H24 H 0.449081 -0.267547 0.834484 0.030 Uiso 1 1 calc R U . . .
C19 C 0.50764(15) -0.1586(2) 0.9036(2) 0.0213(5) Uani 1 1 d . . . . .
C17 C 0.7460(2) -0.1922(4) 1.0102(2) 0.0350(9) Uani 1 1 d . . . . .
H17A H 0.713854 -0.239188 0.999287 0.053 Uiso 1 1 calc R U . . .
H17B H 0.735056 -0.122181 1.016896 0.053 Uiso 1 1 calc R U . . .
H17C H 0.780006 -0.213623 1.059607 0.053 Uiso 1 1 calc R U . . .
C16 C 0.8169(2) -0.1328(4) 0.9623(3) 0.0369(9) Uani 1 1 d . . . . .
H16A H 0.812427 -0.063518 0.979388 0.055 Uiso 1 1 calc R U . . .
H16B H 0.824427 -0.127923 0.915728 0.055 Uiso 1 1 calc R U . . .
H16C H 0.849287 -0.167553 1.006638 0.055 Uiso 1 1 calc R U . . .
C29 C 0.6075(2) -0.3416(4) 1.1249(3) 0.0344(9) Uani 1 1 d . . . . .
H29A H 0.591932 -0.296573 1.152255 0.052 Uiso 1 1 calc R U . . .
H29B H 0.635570 -0.389183 1.164025 0.052 Uiso 1 1 calc R U . . .
H29C H 0.575811 -0.380883 1.082850 0.052 Uiso 1 1 calc R U . . .
C12 C 0.58062(15) -0.2774(3) 0.6800(2) 0.0220(5) Uani 1 1 d . . . . .
H12 H 0.569940 -0.325646 0.712623 0.026 Uiso 1 1 calc R U . . .
C13 C 0.5243(2) -0.2313(4) 0.6135(3) 0.0302(9) Uani 1 1 d . . . . .
H13A H 0.499390 -0.286810 0.579941 0.045 Uiso 1 1 calc R U . . .
H13B H 0.533617 -0.184633 0.579941 0.045 Uiso 1 1 calc R U . . .
H13C H 0.504156 -0.193162 0.638191 0.045 Uiso 1 1 calc R U . . .
C20 C 0.51531(19) -0.0544(3) 0.9244(2) 0.0261(7) Uani 1 1 d . . . . .
H20 H 0.488184 -0.005230 0.889970 0.031 Uiso 1 1 calc R U . . .
C9 C 0.65610(19) -0.0207(3) 0.7703(2) 0.0275(7) Uani 1 1 d . . . . .
H9 H 0.651460 0.050431 0.757207 0.033 Uiso 1 1 calc R U . . .
C8 C 0.61593(16) -0.0934(3) 0.7181(2) 0.0241(6) Uani 1 1 d . . . . .
H8 H 0.584581 -0.070779 0.669147 0.029 Uiso 1 1 calc R U . . .
C35 C 0.4746(4) 0.1411(7) 0.5758(5) 0.0437(14) Uani 0.5 1 d D U P A 1
H35A H 0.473965 0.216102 0.566490 0.052 Uiso 0.5 1 calc R U P A 1
H35B H 0.489455 0.107047 0.541704 0.052 Uiso 0.5 1 calc R U P A 1
O2 O 0.3361(3) 0.2133(5) 0.7877(3) 0.0339(9) Uani 0.5 1 d D U P A 1
O3 O 0.4556(3) 0.1845(5) 0.8261(4) 0.0470(10) Uani 0.5 1 d D U P A 1
O4 O 0.4970(3) 0.1817(6) 0.7099(4) 0.0505(13) Uani 0.5 1 d D U P A 1
O5 O 0.4174(4) 0.1065(6) 0.5525(5) 0.0482(14) Uani 0.5 1 d D U P A 1
O6 O 0.3349(2) -0.0114(4) 0.5751(3) 0.0328(9) Uani 0.5 1 d D U P A 1
O7 O 0.2755(3) 0.0709(4) 0.6605(4) 0.0399(11) Uani 0.5 1 d D U P A 1
C34 C 0.3777(4) 0.1731(7) 0.8614(4) 0.0391(13) Uani 0.5 1 d D U P A 1
H34A H 0.379903 0.097453 0.857706 0.047 Uiso 0.5 1 calc R U P A 1
H34B H 0.367107 0.189315 0.904666 0.047 Uiso 0.5 1 calc R U P A 1
C37 C 0.4346(4) 0.2206(9) 0.8799(7) 0.0523(19) Uani 0.5 1 d D U P A 1
H37A H 0.430344 0.296352 0.875477 0.063 Uiso 0.5 1 calc R U P A 1
H37B H 0.463012 0.203817 0.936017 0.063 Uiso 0.5 1 calc R U P A 1
C33 C 0.5116(3) 0.2196(8) 0.8429(5) 0.0534(19) Uani 0.5 1 d D U P A 1
H33A H 0.538336 0.213306 0.901208 0.064 Uiso 0.5 1 calc R U P A 1
H33B H 0.510088 0.292672 0.827174 0.064 Uiso 0.5 1 calc R U P A 1
C30 C 0.5322(6) 0.1521(11) 0.7939(6) 0.0900(16) Uani 0.5 1 d D U P A 1
H30A H 0.573708 0.164297 0.810712 0.108 Uiso 0.5 1 calc R U P A 1
H30B H 0.526650 0.078396 0.801672 0.108 Uiso 0.5 1 calc R U P A 1
C38 C 0.5142(4) 0.1190(8) 0.6617(5) 0.0493(16) Uani 0.5 1 d D U P A 1
H38A H 0.511897 0.045356 0.673350 0.059 Uiso 0.5 1 calc R U P A 1
H38B H 0.554555 0.134845 0.673882 0.059 Uiso 0.5 1 calc R U P A 1
C1A C 0.4134(4) -0.0018(6) 0.5448(6) 0.0441(15) Uani 0.5 1 d D U P A 1
H1AA H 0.436925 -0.034834 0.597678 0.053 Uiso 0.5 1 calc R U P A 1
H1AB H 0.427630 -0.025422 0.506800 0.053 Uiso 0.5 1 calc R U P A 1
C1B C 0.3526(4) -0.0285(8) 0.5145(5) 0.0492(15) Uani 0.5 1 d D U P A 1
H1BA H 0.328795 0.013965 0.466552 0.059 Uiso 0.5 1 calc R U P A 1
H1BB H 0.346712 -0.101623 0.498008 0.059 Uiso 0.5 1 calc R U P A 1
C1C C 0.2749(3) -0.0233(6) 0.5468(5) 0.0383(16) Uani 0.5 1 d D U P A 1
H1CA H 0.261849 -0.088900 0.516886 0.046 Uiso 0.5 1 calc R U P A 1
H1CB H 0.253914 0.033622 0.509643 0.046 Uiso 0.5 1 calc R U P A 1
C1D C 0.2619(4) -0.0232(6) 0.6159(5) 0.0440(15) Uani 0.5 1 d D U P A 1
H1DA H 0.220255 -0.037779 0.595688 0.053 Uiso 0.5 1 calc R U P A 1
H1DB H 0.283850 -0.079694 0.652835 0.053 Uiso 0.5 1 calc R U P A 1
C1E C 0.2697(4) 0.0672(5) 0.7312(5) 0.0348(12) Uani 0.5 1 d D U P A 1
H1EA H 0.298802 0.020116 0.770751 0.042 Uiso 0.5 1 calc R U P A 1
H1EB H 0.230664 0.042123 0.719293 0.042 Uiso 0.5 1 calc R U P A 1
C1F C 0.2787(3) 0.1755(5) 0.7644(5) 0.0390(12) Uani 0.5 1 d D U P A 1
H1FA H 0.250334 0.221853 0.723098 0.047 Uiso 0.5 1 calc R U P A 1
H1FB H 0.271407 0.176878 0.811871 0.047 Uiso 0.5 1 calc R U P A 1
O1 O 0.3100(2) 0.3255(4) 0.4324(3) 0.0297(8) Uani 0.5 1 d D U P A 1
O8 O 0.4244(3) 0.3870(6) 0.5417(4) 0.0345(10) Uani 0.5 1 d D U P A 1
O9 O 0.4508(3) 0.4410(4) 0.7054(4) 0.0324(10) Uani 0.5 1 d D U P A 1
O10 O 0.3386(2) 0.4803(5) 0.6940(3) 0.0364(11) Uani 0.5 1 d D U P A 1
O11 O 0.24050(18) 0.3520(3) 0.6117(3) 0.0251(7) Uani 0.5 1 d D U P A 1
C39 C 0.3582(3) 0.3124(6) 0.4179(4) 0.0340(11) Uani 0.5 1 d D U P A 1
H39A H 0.345174 0.314476 0.359151 0.041 Uiso 0.5 1 calc R U P A 1
H39B H 0.375704 0.244078 0.438006 0.041 Uiso 0.5 1 calc R U P A 1
C36 C 0.4025(4) 0.3936(7) 0.4581(4) 0.0373(13) Uani 0.5 1 d D U P A 1
H36A H 0.434402 0.385099 0.443794 0.045 Uiso 0.5 1 calc R U P A 1
H36B H 0.384987 0.462200 0.439319 0.045 Uiso 0.5 1 calc R U P A 1
C31 C 0.4623(3) 0.4684(6) 0.5854(4) 0.0314(11) Uani 0.5 1 d D U P A 1
H31A H 0.440235 0.533429 0.574342 0.038 Uiso 0.5 1 calc R U P A 1
H31B H 0.492229 0.476710 0.567150 0.038 Uiso 0.5 1 calc R U P A 1
C1G C 0.4911(3) 0.4474(6) 0.6743(4) 0.0334(13) Uani 0.5 1 d D U P A 1
H1GA H 0.512818 0.381988 0.685025 0.040 Uiso 0.5 1 calc R U P A 1
H1GB H 0.519155 0.503007 0.702563 0.040 Uiso 0.5 1 calc R U P A 1
C1H C 0.4328(4) 0.5375(6) 0.7191(6) 0.0364(14) Uani 0.5 1 d D U P A 1
H1HA H 0.412940 0.576063 0.667867 0.044 Uiso 0.5 1 calc R U P A 1
H1HB H 0.466594 0.578098 0.756905 0.044 Uiso 0.5 1 calc R U P A 1
C1I C 0.3926(4) 0.5197(9) 0.7540(7) 0.0487(18) Uani 0.5 1 d D U P A 1
H1IA H 0.410085 0.470114 0.799076 0.058 Uiso 0.5 1 calc R U P A 1
H1IB H 0.385997 0.585114 0.775552 0.058 Uiso 0.5 1 calc R U P A 1
C1J C 0.2964(3) 0.4655(7) 0.7206(4) 0.0343(12) Uani 0.5 1 d D U P A 1
H1JA H 0.293767 0.527817 0.749078 0.041 Uiso 0.5 1 calc R U P A 1
H1JB H 0.307677 0.406987 0.758650 0.041 Uiso 0.5 1 calc R U P A 1
C1K C 0.2394(3) 0.4444(5) 0.6503(5) 0.0324(11) Uani 0.5 1 d D U P A 1
H1KA H 0.209385 0.439693 0.668663 0.039 Uiso 0.5 1 calc R U P A 1
H1KB H 0.228996 0.501954 0.611465 0.039 Uiso 0.5 1 calc R U P A 1
C1L C 0.18870(17) 0.3375(3) 0.5396(3) 0.0245(7) Uani 0.5 1 d D U P A 1
H1LA H 0.185265 0.390637 0.499745 0.029 Uiso 0.5 1 calc R U P A 1
H1LB H 0.155048 0.343968 0.550429 0.029 Uiso 0.5 1 calc R U P A 1
C1M C 0.18953(11) 0.23216(18) 0.5068(2) 0.0184(5) Uani 0.5 1 d D U P A 1
H1MA H 0.196103 0.180247 0.548885 0.022 Uiso 0.5 1 calc R U P A 1
H1MB H 0.151296 0.218174 0.460491 0.022 Uiso 0.5 1 calc R U P A 1
C1O C 0.2636(4) 0.2553(7) 0.3865(6) 0.0399(15) Uani 0.5 1 d D U P A 1
H1OA H 0.278163 0.183770 0.398082 0.048 Uiso 0.5 1 calc R U P A 1
H1OB H 0.249534 0.268073 0.328235 0.048 Uiso 0.5 1 calc R U P A 1
O13 O 0.23353(18) 0.2215(3) 0.4813(3) 0.0266(6) Uani 0.5 1 d D U P A 1
C32 C 0.2154(3) 0.2675(6) 0.4061(4) 0.0351(13) Uani 0.5 1 d D U P A 1
H32A H 0.206856 0.341280 0.408397 0.042 Uiso 0.5 1 calc R U P A 1
H32B H 0.180168 0.233387 0.365091 0.042 Uiso 0.5 1 calc R U P A 1
O11A O 0.3014(2) 0.3922(4) 0.7159(3) 0.0265(7) Uani 0.5 1 d D U P A 2
O13A O 0.22062(19) 0.3205(3) 0.5557(3) 0.0251(7) Uani 0.5 1 d D U P A 2
O5A O 0.3783(3) 0.0181(4) 0.5730(3) 0.0340(9) Uani 0.5 1 d D U P A 2
O2A O 0.4059(3) 0.1756(5) 0.8338(4) 0.0480(13) Uani 0.5 1 d D U P A 2
O9A O 0.4408(3) 0.4305(4) 0.6045(4) 0.0376(10) Uani 0.5 1 d D U P A 2
O10A O 0.3855(3) 0.5104(5) 0.6897(4) 0.0449(13) Uani 0.5 1 d D U P A 2
O4A O 0.4752(3) 0.1466(5) 0.6524(5) 0.0483(12) Uani 0.5 1 d D U P A 2
O8A O 0.3803(3) 0.2829(6) 0.4763(4) 0.0431(12) Uani 0.5 1 d D U P A 2
O7A O 0.2945(3) 0.1119(4) 0.7207(3) 0.0286(9) Uani 0.5 1 d D U P A 2
O3A O 0.4867(3) 0.2674(5) 0.7840(4) 0.0470(10) Uani 0.5 1 d D U P A 2
O1A O 0.2618(2) 0.3172(3) 0.4397(2) 0.0234(6) Uani 0.5 1 d D U P A 2
O6A O 0.2669(3) 0.0610(4) 0.5596(3) 0.0311(10) Uani 0.5 1 d D U P A 2
C38A C 0.4761(4) 0.0541(6) 0.6120(6) 0.0413(14) Uani 0.5 1 d D U P A 2
H38C H 0.487063 -0.004385 0.650066 0.050 Uiso 0.5 1 calc R U P A 2
H38D H 0.505326 0.060009 0.592287 0.050 Uiso 0.5 1 calc R U P A 2
C35A C 0.4189(4) 0.0350(8) 0.5437(6) 0.0435(15) Uani 0.5 1 d D U P A 2
H35C H 0.406948 0.094957 0.506963 0.052 Uiso 0.5 1 calc R U P A 2
H35D H 0.420630 -0.025952 0.513213 0.052 Uiso 0.5 1 calc R U P A 2
C40 C 0.3131(4) 0.5004(6) 0.7303(5) 0.0431(14) Uani 0.5 1 d D U P A 2
H40A H 0.303733 0.522663 0.773579 0.052 Uiso 0.5 1 calc R U P A 2
H40B H 0.287807 0.538953 0.680857 0.052 Uiso 0.5 1 calc R U P A 2
C1N C 0.2040(3) 0.3813(5) 0.6036(4) 0.0302(10) Uani 0.5 1 d D U P A 2
H1NA H 0.163644 0.364830 0.591196 0.036 Uiso 0.5 1 calc R U P A 2
H1NB H 0.205659 0.454923 0.591240 0.036 Uiso 0.5 1 calc R U P A 2
C32A C 0.18445(15) 0.3378(3) 0.4716(2) 0.0275(7) Uani 0.5 1 d D U P A 2
H32C H 0.184234 0.411794 0.459022 0.033 Uiso 0.5 1 calc R U P A 2
H32D H 0.144283 0.316486 0.456559 0.033 Uiso 0.5 1 calc R U P A 2
C1Q C 0.3271(4) -0.0226(6) 0.5124(5) 0.0412(14) Uani 0.5 1 d D U P A 2
H1QA H 0.334834 -0.089442 0.493968 0.049 Uiso 0.5 1 calc R U P A 2
H1QB H 0.310585 0.024865 0.465803 0.049 Uiso 0.5 1 calc R U P A 2
C33A C 0.5308(6) 0.1827(10) 0.7832(7) 0.0900(16) Uani 0.5 1 d D U P A 2
H33C H 0.570407 0.206668 0.819812 0.108 Uiso 0.5 1 calc R U P A 2
H33D H 0.524327 0.118995 0.806926 0.108 Uiso 0.5 1 calc R U P A 2
C30A C 0.5297(4) 0.1571(7) 0.7128(6) 0.0637(15) Uani 0.5 1 d D U P A 2
H30C H 0.550749 0.091540 0.719645 0.076 Uiso 0.5 1 calc R U P A 2
H30D H 0.549948 0.210758 0.697975 0.076 Uiso 0.5 1 calc R U P A 2
C34A C 0.4495(5) 0.2417(10) 0.8857(9) 0.064(2) Uani 0.5 1 d D U P A 2
H34C H 0.462634 0.220005 0.942245 0.077 Uiso 0.5 1 calc R U P A 2
H34D H 0.434147 0.312568 0.879560 0.077 Uiso 0.5 1 calc R U P A 2
C1R C 0.3554(4) 0.1881(6) 0.8461(5) 0.0459(15) Uani 0.5 1 d D U P A 2
H1RA H 0.336550 0.254785 0.823455 0.055 Uiso 0.5 1 calc R U P A 2
H1RB H 0.366974 0.187949 0.904516 0.055 Uiso 0.5 1 calc R U P A 2
C39A C 0.2778(4) 0.2706(8) 0.3852(5) 0.0385(14) Uani 0.5 1 d D U P A 2
H39C H 0.248728 0.284997 0.329043 0.046 Uiso 0.5 1 calc R U P A 2
H39D H 0.281211 0.195221 0.393385 0.046 Uiso 0.5 1 calc R U P A 2
C36A C 0.3339(3) 0.3153(7) 0.4018(5) 0.0420(14) Uani 0.5 1 d D U P A 2
H36C H 0.342995 0.296272 0.357632 0.050 Uiso 0.5 1 calc R U P A 2
H36D H 0.330973 0.391168 0.402160 0.050 Uiso 0.5 1 calc R U P A 2
C1S C 0.2275(3) 0.0541(5) 0.5923(4) 0.0331(13) Uani 0.5 1 d D U P A 2
H1SA H 0.199258 -0.001234 0.563851 0.040 Uiso 0.5 1 calc R U P A 2
H1SB H 0.205707 0.119479 0.581670 0.040 Uiso 0.5 1 calc R U P A 2
C1T C 0.2556(4) 0.0323(6) 0.6830(5) 0.0363(13) Uani 0.5 1 d D U P A 2
H1TA H 0.225850 0.030021 0.701900 0.044 Uiso 0.5 1 calc R U P A 2
H1TB H 0.276024 -0.034553 0.695074 0.044 Uiso 0.5 1 calc R U P A 2
C1V C 0.4548(4) 0.5282(5) 0.6410(5) 0.0372(12) Uani 0.5 1 d D U P A 2
H1VA H 0.429773 0.581772 0.603542 0.045 Uiso 0.5 1 calc R U P A 2
H1VB H 0.495687 0.545405 0.657222 0.045 Uiso 0.5 1 calc R U P A 2
C1W C 0.4448(4) 0.5208(8) 0.7117(6) 0.0514(18) Uani 0.5 1 d D U P A 2
H1WA H 0.466099 0.460752 0.744557 0.062 Uiso 0.5 1 calc R U P A 2
H1WB H 0.460083 0.583257 0.745187 0.062 Uiso 0.5 1 calc R U P A 2
C1X C 0.3742(4) 0.5256(9) 0.7540(7) 0.0486(18) Uani 0.5 1 d D U P A 2
H1XA H 0.382003 0.598127 0.771763 0.058 Uiso 0.5 1 calc R U P A 2
H1XB H 0.399948 0.481335 0.799588 0.058 Uiso 0.5 1 calc R U P A 2
C31A C 0.4443(4) 0.4301(7) 0.5303(6) 0.0425(13) Uani 0.5 1 d D U P A 2
H31C H 0.482683 0.455964 0.540092 0.051 Uiso 0.5 1 calc R U P A 2
H31D H 0.414566 0.477156 0.491602 0.051 Uiso 0.5 1 calc R U P A 2
C1Y C 0.2864(4) -0.0364(8) 0.5455(7) 0.046(2) Uani 0.5 1 d D U P A 2
H1YA H 0.252727 -0.077021 0.507338 0.055 Uiso 0.5 1 calc R U P A 2
H1YB H 0.305454 -0.075076 0.596790 0.055 Uiso 0.5 1 calc R U P A 2
C1Z C 0.3153(4) 0.1047(6) 0.8069(4) 0.0339(12) Uani 0.5 1 d D U P A 2
H1ZA H 0.334996 0.037914 0.826790 0.041 Uiso 0.5 1 calc R U P A 2
H1ZB H 0.282413 0.108903 0.819416 0.041 Uiso 0.5 1 calc R U P A 2
C2A C 0.2073(3) 0.2770(7) 0.4257(4) 0.0336(13) Uani 0.5 1 d D U P A 2
H2AA H 0.211587 0.204191 0.442949 0.040 Uiso 0.5 1 calc R U P A 2
H2AB H 0.179953 0.280155 0.367509 0.040 Uiso 0.5 1 calc R U P A 2
C37A C 0.4976(4) 0.2397(7) 0.8674(5) 0.054(2) Uani 0.5 1 d D U P A 2
H37C H 0.514247 0.169512 0.879018 0.065 Uiso 0.5 1 calc R U P A 2
H37D H 0.527644 0.286926 0.905317 0.065 Uiso 0.5 1 calc R U P A 2
C41 C 0.2437(3) 0.3617(5) 0.6920(4) 0.0321(10) Uani 0.5 1 d D U P A 2
H41A H 0.228912 0.399476 0.724625 0.039 Uiso 0.5 1 calc R U P A 2
H41B H 0.243095 0.287413 0.703148 0.039 Uiso 0.5 1 calc R U P A 2
C42 C 0.4352(3) 0.3246(7) 0.4945(6) 0.0463(14) Uani 0.5 1 d D U P A 2
H42A H 0.439360 0.327469 0.444550 0.056 Uiso 0.5 1 calc R U P A 2
H42B H 0.465705 0.278395 0.532802 0.056 Uiso 0.5 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 O2 3.253(5) . ?
Cs1 O4 3.323(7) . ?
Cs1 O5 3.189(7) . ?
Cs1 O9 3.278(5) . ?
Cs1 O11 3.211(5) . ?
Cs1 O13 3.208(4) . ?
Cs1 O11A 3.201(5) . ?
Cs1 O13A 3.333(4) . ?
Cs1 O4A 3.178(6) . ?
Cs1 O8A 3.247(7) . ?
Cs1 O3A 3.236(7) . ?
Cs1 O6A 3.261(6) . ?
C22 H22 0.9500 . ?
C22 C21 1.366(6) . ?
C22 C23 1.413(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C27 1.514(7) . ?
C27 H27 1.0000 . ?
C27 C23 1.520(5) . ?
C27 C29 1.550(6) . ?
N1 C6 1.401(4) . ?
N1 C1 1.326(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.414(5) . ?
C3 C1 1.427(5) . ?
N2 C4 1.312(5) . ?
N2 C18 1.405(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C12 1.521(6) . ?
C4 C5 1.529(4) . ?
C6 C7 1.438(5) . ?
C6 C11 1.413(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.386(6) . ?
C7 C12 1.526(5) . ?
C7 C8 1.376(5) . ?
C11 C10 1.397(5) . ?
C11 C15 1.511(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C24 1.508(5) . ?
C18 C23 1.405(5) . ?
C18 C19 1.417(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.388(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C24 1.518(6) . ?
C1 C2 1.506(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C17 1.548(5) . ?
C15 C16 1.549(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C19 1.516(5) . ?
C19 C20 1.399(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C13 1.542(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C20 H20 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.415(6) . ?
C8 H8 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 O5 1.418(9) . ?
C35 C38 1.483(10) . ?
O2 C34 1.404(7) . ?
O2 C1F 1.438(7) . ?
O3 C37 1.429(8) . ?
O3 C33 1.419(8) . ?
O4 C30 1.460(9) . ?
O4 C38 1.431(8) . ?
O5 C1A 1.415(8) . ?
O6 C1B 1.426(8) . ?
O6 C1C 1.410(8) . ?
O7 C1D 1.431(8) . ?
O7 C1E 1.400(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C37 1.492(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C30 1.535(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C1B 1.456(9) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C C1D 1.478(9) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
C1E C1F 1.514(8) . ?
C1F H1FA 0.9900 . ?
C1F H1FB 0.9900 . ?
O1 C39 1.411(8) . ?
O1 C1O 1.441(7) . ?
O8 C36 1.397(8) . ?
O8 C31 1.422(8) . ?
O9 C1G 1.419(8) . ?
O9 C1H 1.404(8) . ?
O10 C1I 1.430(9) . ?
O10 C1J 1.411(8) . ?
O11 C1K 1.409(7) . ?
O11 C1L 1.413(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C36 1.488(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C1G 1.500(8) . ?
C1G H1GA 0.9900 . ?
C1G H1GB 0.9900 . ?
C1H H1HA 0.9900 . ?
C1H H1HB 0.9900 . ?
C1H C1I 1.486(9) . ?
C1I H1IA 0.9900 . ?
C1I H1IB 0.9900 . ?
C1J H1JA 0.9900 . ?
C1J H1JB 0.9900 . ?
C1J C1K 1.487(8) . ?
C1K H1KA 0.9900 . ?
C1K H1KB 0.9900 . ?
C1L H1LA 0.9900 . ?
C1L H1LB 0.9900 . ?
C1L C1M 1.506(5) . ?
C1M H1MA 0.9900 . ?
C1M H1MB 0.9900 . ?
C1M O13 1.438(6) . ?
C1O H1OA 0.9900 . ?
C1O H1OB 0.9900 . ?
C1O C32 1.471(8) . ?
O13 C32 1.394(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
O11A C40 1.439(8) . ?
O11A C41 1.412(7) . ?
O13A C1N 1.405(7) . ?
O13A C32A 1.430(5) . ?
O5A C35A 1.414(9) . ?
O5A C1Q 1.397(9) . ?
O2A C34A 1.398(10) . ?
O2A C1R 1.447(9) . ?
O9A C1V 1.409(9) . ?
O9A C31A 1.430(10) . ?
O10A C1W 1.411(12) . ?
O10A C1X 1.378(12) . ?
O4A C38A 1.427(8) . ?
O4A C30A 1.353(10) . ?
O8A C36A 1.424(9) . ?
O8A C42 1.418(8) . ?
O7A C1T 1.391(9) . ?
O7A C1Z 1.447(7) . ?
O3A C33A 1.597(10) . ?
O3A C37A 1.495(9) . ?
O1A C39A 1.405(8) . ?
O1A C2A 1.421(9) . ?
O6A C1S 1.420(8) . ?
O6A C1Y 1.434(9) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C38A C35A 1.469(10) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C1X 1.480(10) . ?
C1N H1NA 0.9900 . ?
C1N H1NB 0.9900 . ?
C1N C41 1.515(7) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C32A C2A 1.478(8) . ?
C1Q H1QA 0.9900 . ?
C1Q H1QB 0.9900 . ?
C1Q C1Y 1.466(10) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C33A C30A 1.344(10) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C34A C37A 1.446(9) . ?
C1R H1RA 0.9900 . ?
C1R H1RB 0.9900 . ?
C1R C1Z 1.449(9) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C39A C36A 1.467(10) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S C1T 1.531(8) . ?
C1T H1TA 0.9900 . ?
C1T H1TB 0.9900 . ?
C1V H1VA 0.9900 . ?
C1V H1VB 0.9900 . ?
C1V C1W 1.464(10) . ?
C1W H1WA 0.9900 . ?
C1W H1WB 0.9900 . ?
C1X H1XA 0.9900 . ?
C1X H1XB 0.9900 . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C31A C42 1.497(9) . ?
C1Y H1YA 0.9900 . ?
C1Y H1YB 0.9900 . ?
C1Z H1ZA 0.9900 . ?
C1Z H1ZB 0.9900 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cs1 O4 100.33(15) . . ?
O2 Cs1 O9 98.03(16) . . ?
O5 Cs1 O2 131.05(18) . . ?
O5 Cs1 O4 52.43(19) . . ?
O5 Cs1 O9 102.82(18) . . ?
O5 Cs1 O11 145.65(17) . . ?
O5 Cs1 O13 91.77(18) . . ?
O9 Cs1 O4 65.46(17) . . ?
O11 Cs1 O2 67.00(14) . . ?
O11 Cs1 O4 161.92(16) . . ?
O11 Cs1 O9 102.39(12) . . ?
O13 Cs1 O2 103.87(14) . . ?
O13 Cs1 O4 144.17(15) . . ?
O13 Cs1 O9 134.88(13) . . ?
O13 Cs1 O11 53.87(12) . . ?
O11A Cs1 O13A 52.83(13) . . ?
O11A Cs1 O8A 132.54(16) . . ?
O11A Cs1 O3A 93.31(17) . . ?
O11A Cs1 O6A 102.71(14) . . ?
O4A Cs1 O11A 145.42(17) . . ?
O4A Cs1 O13A 161.75(17) . . ?
O4A Cs1 O8A 67.03(18) . . ?
O4A Cs1 O3A 52.12(19) . . ?
O4A Cs1 O6A 101.96(16) . . ?
O8A Cs1 O13A 100.12(14) . . ?
O8A Cs1 O6A 96.93(19) . . ?
O3A Cs1 O13A 146.13(16) . . ?
O3A Cs1 O8A 104.1(2) . . ?
O3A Cs1 O6A 132.88(15) . . ?
O6A Cs1 O13A 65.60(12) . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.3(4) . . ?
C23 C22 H22 119.4 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
C28 C27 H27 107.0 . . ?
C28 C27 C23 115.0(4) . . ?
C28 C27 C29 110.0(4) . . ?
C23 C27 H27 107.0 . . ?
C23 C27 C29 110.4(3) . . ?
C29 C27 H27 107.0 . . ?
C1 N1 C6 121.8(3) . . ?
C4 C3 H3 114.4 . . ?
C4 C3 C1 131.11(10) . . ?
C1 C3 H3 114.4 . . ?
C4 N2 C18 121.1(3) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
C3 C4 C5 122.9(3) . . ?
N2 C4 C3 125.4(3) . . ?
N2 C4 C5 111.7(3) . . ?
N1 C6 C7 119.6(3) . . ?
N1 C6 C11 120.9(3) . . ?
C11 C6 C7 119.1(3) . . ?
C22 C21 H21 119.7 . . ?
C22 C21 C20 120.6(3) . . ?
C20 C21 H21 119.7 . . ?
C6 C7 C12 118.0(3) . . ?
C8 C7 C6 119.6(3) . . ?
C8 C7 C12 122.4(3) . . ?
C6 C11 C15 119.5(3) . . ?
C10 C11 C6 119.5(3) . . ?
C10 C11 C15 121.0(3) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
N2 C18 C19 119.5(3) . . ?
C23 C18 N2 120.0(3) . . ?
C23 C18 C19 120.1(3) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 C11 121.5(4) . . ?
C9 C10 H10 119.3 . . ?
C22 C23 C27 120.8(3) . . ?
C18 C23 C22 118.4(3) . . ?
C18 C23 C27 120.8(3) . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
N1 C1 C3 124.6(3) . . ?
N1 C1 C2 111.8(3) . . ?
C3 C1 C2 123.6(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C11 C15 H15 107.7 . . ?
C11 C15 C17 110.9(3) . . ?
C11 C15 C16 114.0(3) . . ?
C17 C15 H15 107.7 . . ?
C17 C15 C16 108.7(3) . . ?
C16 C15 H15 107.7 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C26 C24 C25 111.5(3) . . ?
C26 C24 H24 107.0 . . ?
C26 C24 C19 110.4(3) . . ?
C25 C24 H24 107.0 . . ?
C19 C24 C25 113.4(3) . . ?
C19 C24 H24 107.0 . . ?
C18 C19 C24 120.0(3) . . ?
C20 C19 C18 119.2(4) . . ?
C20 C19 C24 120.8(3) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C14 C12 C7 111.2(3) . . ?
C14 C12 H12 107.9 . . ?
C14 C12 C13 108.5(4) . . ?
C7 C12 H12 107.9 . . ?
C7 C12 C13 113.2(4) . . ?
C13 C12 H12 107.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C21 C20 C19 120.4(4) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C10 C9 H9 120.5 . . ?
C10 C9 C8 119.1(3) . . ?
C8 C9 H9 120.5 . . ?
C7 C8 C9 121.1(3) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
Cs1 C35 H35A 74.8 . . ?
Cs1 C35 H35B 156.9 . . ?
H35A C35 H35B 107.9 . . ?
O5 C35 Cs1 50.5(4) . . ?
O5 C35 H35A 109.2 . . ?
O5 C35 H35B 109.2 . . ?
O5 C35 C38 112.2(8) . . ?
C38 C35 Cs1 90.8(5) . . ?
C38 C35 H35A 109.2 . . ?
C38 C35 H35B 109.2 . . ?
C34 O2 Cs1 123.8(4) . . ?
C34 O2 C1F 113.2(6) . . ?
C1F O2 Cs1 111.9(4) . . ?
C37 O3 Cs1 109.2(6) . . ?
C33 O3 Cs1 109.5(5) . . ?
C33 O3 C37 115.2(6) . . ?
C30 O4 Cs1 123.7(6) . . ?
C38 O4 Cs1 118.0(5) . . ?
C38 O4 C30 107.8(7) . . ?
C35 O5 Cs1 109.5(5) . . ?
C1A O5 Cs1 127.0(6) . . ?
C1A O5 C35 111.4(7) . . ?
C1B O6 Cs1 108.4(5) . . ?
C1C O6 Cs1 103.3(4) . . ?
C1C O6 C1B 113.2(6) . . ?
C1D O7 Cs1 120.1(4) . . ?
C1E O7 Cs1 121.8(4) . . ?
C1E O7 C1D 114.6(6) . . ?
O2 C34 H34A 110.1 . . ?
O2 C34 H34B 110.1 . . ?
O2 C34 C37 107.9(7) . . ?
H34A C34 H34B 108.4 . . ?
C37 C34 H34A 110.1 . . ?
C37 C34 H34B 110.1 . . ?
O3 C37 C34 111.3(7) . . ?
O3 C37 H37A 109.4 . . ?
O3 C37 H37B 109.4 . . ?
C34 C37 H37A 109.4 . . ?
C34 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
O3 C33 H33A 110.3 . . ?
O3 C33 H33B 110.3 . . ?
O3 C33 C30 106.9(9) . . ?
H33A C33 H33B 108.6 . . ?
C30 C33 H33A 110.3 . . ?
C30 C33 H33B 110.3 . . ?
O4 C30 C33 105.9(8) . . ?
O4 C30 H30A 110.6 . . ?
O4 C30 H30B 110.6 . . ?
C33 C30 H30A 110.6 . . ?
C33 C30 H30B 110.6 . . ?
H30A C30 H30B 108.7 . . ?
C35 C38 H38A 110.1 . . ?
C35 C38 H38B 110.1 . . ?
O4 C38 C35 108.0(7) . . ?
O4 C38 H38A 110.1 . . ?
O4 C38 H38B 110.1 . . ?
H38A C38 H38B 108.4 . . ?
O5 C1A H1AA 110.3 . . ?
O5 C1A H1AB 110.3 . . ?
O5 C1A C1B 107.1(7) . . ?
H1AA C1A H1AB 108.6 . . ?
C1B C1A H1AA 110.3 . . ?
C1B C1A H1AB 110.3 . . ?
O6 C1B C1A 110.3(7) . . ?
O6 C1B H1BA 109.6 . . ?
O6 C1B H1BB 109.6 . . ?
C1A C1B H1BA 109.6 . . ?
C1A C1B H1BB 109.6 . . ?
H1BA C1B H1BB 108.1 . . ?
O6 C1C H1CA 109.8 . . ?
O6 C1C H1CB 109.8 . . ?
O6 C1C C1D 109.4(6) . . ?
H1CA C1C H1CB 108.2 . . ?
C1D C1C H1CA 109.8 . . ?
C1D C1C H1CB 109.8 . . ?
O7 C1D C1C 114.6(6) . . ?
O7 C1D H1DA 108.6 . . ?
O7 C1D H1DB 108.6 . . ?
C1C C1D H1DA 108.6 . . ?
C1C C1D H1DB 108.6 . . ?
H1DA C1D H1DB 107.6 . . ?
O7 C1E H1EA 110.3 . . ?
O7 C1E H1EB 110.3 . . ?
O7 C1E C1F 106.9(6) . . ?
H1EA C1E H1EB 108.6 . . ?
C1F C1E H1EA 110.3 . . ?
C1F C1E H1EB 110.3 . . ?
O2 C1F C1E 112.7(6) . . ?
O2 C1F H1FA 109.1 . . ?
O2 C1F H1FB 109.1 . . ?
C1E C1F H1FA 109.1 . . ?
C1E C1F H1FB 109.1 . . ?
H1FA C1F H1FB 107.8 . . ?
C39 O1 Cs1 104.8(4) . . ?
C39 O1 C1O 112.7(6) . . ?
C1O O1 Cs1 104.6(5) . . ?
C36 O8 Cs1 123.4(5) . . ?
C36 O8 C31 114.5(6) . . ?
C31 O8 Cs1 118.5(4) . . ?
C1G O9 Cs1 114.3(4) . . ?
C1H O9 Cs1 120.8(5) . . ?
C1H O9 C1G 113.2(6) . . ?
C1I O10 Cs1 109.7(5) . . ?
C1J O10 Cs1 105.8(5) . . ?
C1J O10 C1I 114.7(6) . . ?
C1K O11 Cs1 122.4(4) . . ?
C1K O11 C1L 111.5(5) . . ?
C1L O11 Cs1 120.2(3) . . ?
O1 C39 H39A 109.3 . . ?
O1 C39 H39B 109.3 . . ?
O1 C39 C36 111.6(6) . . ?
H39A C39 H39B 108.0 . . ?
C36 C39 H39A 109.3 . . ?
C36 C39 H39B 109.3 . . ?
O8 C36 C39 110.0(6) . . ?
O8 C36 H36A 109.7 . . ?
O8 C36 H36B 109.7 . . ?
C39 C36 H36A 109.7 . . ?
C39 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
O8 C31 H31A 109.4 . . ?
O8 C31 H31B 109.4 . . ?
O8 C31 C1G 111.2(6) . . ?
H31A C31 H31B 108.0 . . ?
C1G C31 H31A 109.4 . . ?
C1G C31 H31B 109.4 . . ?
O9 C1G C31 112.3(6) . . ?
O9 C1G H1GA 109.1 . . ?
O9 C1G H1GB 109.1 . . ?
C31 C1G H1GA 109.1 . . ?
C31 C1G H1GB 109.1 . . ?
H1GA C1G H1GB 107.9 . . ?
O9 C1H H1HA 110.2 . . ?
O9 C1H H1HB 110.2 . . ?
O9 C1H C1I 107.6(7) . . ?
H1HA C1H H1HB 108.5 . . ?
C1I C1H H1HA 110.2 . . ?
C1I C1H H1HB 110.2 . . ?
O10 C1I C1H 110.5(8) . . ?
O10 C1I H1IA 109.6 . . ?
O10 C1I H1IB 109.6 . . ?
C1H C1I H1IA 109.6 . . ?
C1H C1I H1IB 109.6 . . ?
H1IA C1I H1IB 108.1 . . ?
O10 C1J H1JA 109.7 . . ?
O10 C1J H1JB 109.7 . . ?
O10 C1J C1K 109.7(6) . . ?
H1JA C1J H1JB 108.2 . . ?
C1K C1J H1JA 109.7 . . ?
C1K C1J H1JB 109.7 . . ?
O11 C1K C1J 111.2(6) . . ?
O11 C1K H1KA 109.4 . . ?
O11 C1K H1KB 109.4 . . ?
C1J C1K H1KA 109.4 . . ?
C1J C1K H1KB 109.4 . . ?
H1KA C1K H1KB 108.0 . . ?
O11 C1L H1LA 109.9 . . ?
O11 C1L H1LB 109.9 . . ?
O11 C1L C1M 108.8(3) . . ?
H1LA C1L H1LB 108.3 . . ?
C1M C1L H1LA 109.9 . . ?
C1M C1L H1LB 109.9 . . ?
C1L C1M H1MA 109.0 . . ?
C1L C1M H1MB 109.0 . . ?
H1MA C1M H1MB 107.8 . . ?
O13 C1M C1L 112.8(3) . . ?
O13 C1M H1MA 109.0 . . ?
O13 C1M H1MB 109.0 . . ?
O1 C1O H1OA 109.4 . . ?
O1 C1O H1OB 109.4 . . ?
O1 C1O C32 111.2(7) . . ?
H1OA C1O H1OB 108.0 . . ?
C32 C1O H1OA 109.4 . . ?
C32 C1O H1OB 109.4 . . ?
C1M O13 Cs1 109.8(3) . . ?
C32 O13 Cs1 125.0(4) . . ?
C32 O13 C1M 110.0(5) . . ?
C1O C32 H32A 110.5 . . ?
C1O C32 H32B 110.5 . . ?
O13 C32 C1O 106.0(7) . . ?
O13 C32 H32A 110.5 . . ?
O13 C32 H32B 110.5 . . ?
H32A C32 H32B 108.7 . . ?
C40 O11A Cs1 123.3(4) . . ?
C41 O11A Cs1 110.6(4) . . ?
C41 O11A C40 115.9(6) . . ?
C1N O13A Cs1 118.0(3) . . ?
C1N O13A C32A 111.9(4) . . ?
C32A O13A Cs1 123.4(3) . . ?
C35A O5A Cs1 104.2(5) . . ?
C1Q O5A Cs1 112.2(4) . . ?
C1Q O5A C35A 110.5(7) . . ?
C34A O2A Cs1 110.2(7) . . ?
C34A O2A C1R 109.1(7) . . ?
C1R O2A Cs1 104.2(5) . . ?
C1V O9A Cs1 126.3(5) . . ?
C1V O9A C31A 110.8(6) . . ?
C31A O9A Cs1 118.5(5) . . ?
C1W O10A Cs1 102.5(5) . . ?
C1X O10A Cs1 108.1(6) . . ?
C1X O10A C1W 112.1(7) . . ?
C38A O4A Cs1 122.9(5) . . ?
C30A O4A Cs1 129.1(6) . . ?
C30A O4A C38A 105.1(7) . . ?
C36A O8A Cs1 120.0(5) . . ?
C42 O8A Cs1 114.1(5) . . ?
C42 O8A C36A 115.3(7) . . ?
C1T O7A Cs1 124.1(5) . . ?
C1T O7A C1Z 109.2(6) . . ?
C1Z O7A Cs1 124.3(4) . . ?
C33A O3A Cs1 113.4(6) . . ?
C37A O3A Cs1 121.3(5) . . ?
C37A O3A C33A 93.0(5) . . ?
C39A O1A Cs1 109.4(4) . . ?
C39A O1A C2A 108.3(5) . . ?
C2A O1A Cs1 106.8(4) . . ?
C1S O6A Cs1 113.9(4) . . ?
C1S O6A C1Y 114.3(6) . . ?
C1Y O6A Cs1 119.2(5) . . ?
O4A C38A H38C 109.6 . . ?
O4A C38A H38D 109.6 . . ?
O4A C38A C35A 110.2(7) . . ?
H38C C38A H38D 108.1 . . ?
C35A C38A H38C 109.6 . . ?
C35A C38A H38D 109.6 . . ?
O5A C35A C38A 109.3(7) . . ?
O5A C35A H35C 109.8 . . ?
O5A C35A H35D 109.8 . . ?
C38A C35A H35C 109.8 . . ?
C38A C35A H35D 109.8 . . ?
H35C C35A H35D 108.3 . . ?
O11A C40 H40A 109.1 . . ?
O11A C40 H40B 109.1 . . ?
O11A C40 C1X 112.3(7) . . ?
H40A C40 H40B 107.9 . . ?
C1X C40 H40A 109.1 . . ?
C1X C40 H40B 109.1 . . ?
O13A C1N H1NA 109.6 . . ?
O13A C1N H1NB 109.6 . . ?
O13A C1N C41 110.2(5) . . ?
H1NA C1N H1NB 108.1 . . ?
C41 C1N H1NA 109.6 . . ?
C41 C1N H1NB 109.6 . . ?
O13A C32A H32C 110.0 . . ?
O13A C32A H32D 110.0 . . ?
O13A C32A C2A 108.5(4) . . ?
H32C C32A H32D 108.4 . . ?
C2A C32A H32C 110.0 . . ?
C2A C32A H32D 110.0 . . ?
O5A C1Q H1QA 110.1 . . ?
O5A C1Q H1QB 110.1 . . ?
O5A C1Q C1Y 108.1(7) . . ?
H1QA C1Q H1QB 108.4 . . ?
C1Y C1Q H1QA 110.1 . . ?
C1Y C1Q H1QB 110.1 . . ?
O3A C33A H33C 107.5 . . ?
O3A C33A H33D 107.5 . . ?
H33C C33A H33D 107.0 . . ?
C30A C33A O3A 119.3(9) . . ?
C30A C33A H33C 107.5 . . ?
C30A C33A H33D 107.5 . . ?
O4A C30A H30C 109.1 . . ?
O4A C30A H30D 109.1 . . ?
C33A C30A O4A 112.6(10) . . ?
C33A C30A H30C 109.1 . . ?
C33A C30A H30D 109.1 . . ?
H30C C30A H30D 107.8 . . ?
O2A C34A H34C 109.7 . . ?
O2A C34A H34D 109.7 . . ?
O2A C34A C37A 109.9(9) . . ?
H34C C34A H34D 108.2 . . ?
C37A C34A H34C 109.7 . . ?
C37A C34A H34D 109.7 . . ?
O2A C1R H1RA 109.8 . . ?
O2A C1R H1RB 109.8 . . ?
O2A C1R C1Z 109.3(7) . . ?
H1RA C1R H1RB 108.3 . . ?
C1Z C1R H1RA 109.8 . . ?
C1Z C1R H1RB 109.8 . . ?
O1A C39A H39C 110.5 . . ?
O1A C39A H39D 110.5 . . ?
O1A C39A C36A 106.1(7) . . ?
H39C C39A H39D 108.7 . . ?
C36A C39A H39C 110.5 . . ?
C36A C39A H39D 110.5 . . ?
O8A C36A C39A 113.7(7) . . ?
O8A C36A H36C 108.8 . . ?
O8A C36A H36D 108.8 . . ?
C39A C36A H36C 108.8 . . ?
C39A C36A H36D 108.8 . . ?
H36C C36A H36D 107.7 . . ?
O6A C1S H1SA 108.6 . . ?
O6A C1S H1SB 108.6 . . ?
O6A C1S C1T 114.6(6) . . ?
H1SA C1S H1SB 107.6 . . ?
C1T C1S H1SA 108.6 . . ?
C1T C1S H1SB 108.6 . . ?
O7A C1T C1S 106.8(6) . . ?
O7A C1T H1TA 110.4 . . ?
O7A C1T H1TB 110.4 . . ?
C1S C1T H1TA 110.4 . . ?
C1S C1T H1TB 110.4 . . ?
H1TA C1T H1TB 108.6 . . ?
O9A C1V H1VA 110.7 . . ?
O9A C1V H1VB 110.7 . . ?
O9A C1V C1W 105.4(7) . . ?
H1VA C1V H1VB 108.8 . . ?
C1W C1V H1VA 110.7 . . ?
C1W C1V H1VB 110.7 . . ?
O10A C1W C1V 111.7(8) . . ?
O10A C1W H1WA 109.3 . . ?
O10A C1W H1WB 109.3 . . ?
C1V C1W H1WA 109.3 . . ?
C1V C1W H1WB 109.3 . . ?
H1WA C1W H1WB 107.9 . . ?
O10A C1X C40 109.9(8) . . ?
O10A C1X H1XA 109.7 . . ?
O10A C1X H1XB 109.7 . . ?
C40 C1X H1XA 109.7 . . ?
C40 C1X H1XB 109.7 . . ?
H1XA C1X H1XB 108.2 . . ?
O9A C31A H31C 109.3 . . ?
O9A C31A H31D 109.3 . . ?
O9A C31A C42 111.7(7) . . ?
H31C C31A H31D 107.9 . . ?
C42 C31A H31C 109.3 . . ?
C42 C31A H31D 109.3 . . ?
O6A C1Y C1Q 110.9(8) . . ?
O6A C1Y H1YA 109.5 . . ?
O6A C1Y H1YB 109.5 . . ?
C1Q C1Y H1YA 109.5 . . ?
C1Q C1Y H1YB 109.5 . . ?
H1YA C1Y H1YB 108.1 . . ?
O7A C1Z C1R 109.2(6) . . ?
O7A C1Z H1ZA 109.8 . . ?
O7A C1Z H1ZB 109.8 . . ?
C1R C1Z H1ZA 109.8 . . ?
C1R C1Z H1ZB 109.8 . . ?
H1ZA C1Z H1ZB 108.3 . . ?
O1A C2A C32A 109.4(5) . . ?
O1A C2A H2AA 109.8 . . ?
O1A C2A H2AB 109.8 . . ?
C32A C2A H2AA 109.8 . . ?
C32A C2A H2AB 109.8 . . ?
H2AA C2A H2AB 108.2 . . ?
O3A C37A H37C 107.7 . . ?
O3A C37A H37D 107.7 . . ?
C34A C37A O3A 118.3(9) . . ?
C34A C37A H37C 107.7 . . ?
C34A C37A H37D 107.7 . . ?
H37C C37A H37D 107.1 . . ?
O11A C41 C1N 113.0(5) . . ?
O11A C41 H41A 109.0 . . ?
O11A C41 H41B 109.0 . . ?
C1N C41 H41A 109.0 . . ?
C1N C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
O8A C42 C31A 113.0(7) . . ?
O8A C42 H42A 109.0 . . ?
O8A C42 H42B 109.0 . . ?
C31A C42 H42A 109.0 . . ?
C31A C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?

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 C35 O5 C1A -145.4(9) . . . . ?
Cs1 C35 C38 O4 -20.8(8) . . . . ?
Cs1 O2 C34 C37 41.2(9) . . . . ?
Cs1 O2 C1F C1E 68.4(7) . . . . ?
Cs1 O3 C37 C34 60.8(10) . . . . ?
Cs1 O3 C33 C30 -70.8(8) . . . . ?
Cs1 O4 C30 C33 -35.3(13) . . . . ?
Cs1 O4 C38 C35 28.2(10) . . . . ?
Cs1 O5 C1A C1B 46.7(10) . . . . ?
Cs1 O6 C1B C1A 58.6(8) . . . . ?
Cs1 O6 C1C C1D -73.3(6) . . . . ?
Cs1 O7 C1D C1C -13.6(9) . . . . ?
Cs1 O7 C1E C1F 27.7(8) . . . . ?
Cs1 O1 C39 C36 -73.8(7) . . . . ?
Cs1 O1 C1O C32 63.8(8) . . . . ?
Cs1 O8 C36 C39 -15.4(10) . . . . ?
Cs1 O8 C31 C1G 29.9(8) . . . . ?
Cs1 O9 C1G C31 63.6(7) . . . . ?
Cs1 O9 C1H C1I 40.9(9) . . . . ?
Cs1 O10 C1I C1H 64.1(9) . . . . ?
Cs1 O10 C1J C1K -70.0(7) . . . . ?
Cs1 O11 C1K C1J -20.4(8) . . . . ?
Cs1 O11 C1L C1M 33.5(5) . . . . ?
Cs1 O13 C32 C1O 44.4(7) . . . . ?
Cs1 O11A C40 C1X -37.2(10) . . . . ?
Cs1 O11A C41 C1N -67.2(6) . . . . ?
Cs1 O13A C1N C41 -27.0(6) . . . . ?
Cs1 O13A C32A C2A 25.4(6) . . . . ?
Cs1 O5A C35A C38A 72.6(7) . . . . ?
Cs1 O5A C1Q C1Y -63.0(7) . . . . ?
Cs1 O2A C34A C37A -59.1(11) . . . . ?
Cs1 O2A C1R C1Z 75.3(6) . . . . ?
Cs1 O9A C1V C1W 19.5(8) . . . . ?
Cs1 O9A C31A C42 -27.7(8) . . . . ?
Cs1 O10A C1W C1V 77.4(7) . . . . ?
Cs1 O10A C1X C40 -60.2(9) . . . . ?
Cs1 O4A C38A C35A 18.3(10) . . . . ?
Cs1 O4A C30A C33A 26.0(12) . . . . ?
Cs1 O8A C36A C39A -37.2(10) . . . . ?
Cs1 O8A C42 C31A -62.7(8) . . . . ?
Cs1 O7A C1T C1S -26.4(8) . . . . ?
Cs1 O7A C1Z C1R 17.6(8) . . . . ?
Cs1 O3A C33A C30A 39.4(14) . . . . ?
Cs1 O3A C37A C34A -22.6(11) . . . . ?
Cs1 O1A C39A C36A -64.3(7) . . . . ?
Cs1 O1A C2A C32A 72.5(5) . . . . ?
Cs1 O6A C1S C1T -63.0(6) . . . . ?
Cs1 O6A C1Y C1Q -39.9(10) . . . . ?
C22 C21 C20 C19 -1.5(6) . . . . ?
C28 C27 C23 C22 -15.9(5) . . . . ?
C28 C27 C23 C18 165.5(4) . . . . ?
N1 C6 C7 C12 2.4(5) . . . . ?
N1 C6 C7 C8 -175.2(3) . . . . ?
N1 C6 C11 C10 175.5(3) . . . . ?
N1 C6 C11 C15 -5.5(5) . . . . ?
N2 C18 C23 C22 -175.8(3) . . . . ?
N2 C18 C23 C27 2.9(5) . . . . ?
N2 C18 C19 C24 -5.7(5) . . . . ?
N2 C18 C19 C20 176.2(3) . . . . ?
C4 C3 C1 N1 175.4(3) . . . . ?
C4 C3 C1 C2 -4.2(7) . . . . ?
C4 N2 C18 C23 -79.4(4) . . . . ?
C4 N2 C18 C19 108.1(4) . . . . ?
C6 N1 C1 C3 -8.4(5) . . . . ?
C6 N1 C1 C2 171.2(3) . . . . ?
C6 C7 C12 C14 -71.6(4) . . . . ?
C6 C7 C12 C13 165.9(4) . . . . ?
C6 C7 C8 C9 0.6(5) . . . . ?
C6 C11 C10 C9 -1.6(6) . . . . ?
C6 C11 C15 C17 -90.3(4) . . . . ?
C6 C11 C15 C16 146.7(4) . . . . ?
C21 C22 C23 C27 -178.1(4) . . . . ?
C21 C22 C23 C18 0.6(5) . . . . ?
C7 C6 C11 C10 3.4(5) . . . . ?
C7 C6 C11 C15 -177.7(3) . . . . ?
C11 C6 C7 C12 174.7(3) . . . . ?
C11 C6 C7 C8 -2.9(5) . . . . ?
C11 C10 C9 C8 -0.7(6) . . . . ?
C26 C24 C19 C18 -89.1(4) . . . . ?
C26 C24 C19 C20 89.0(4) . . . . ?
C18 N2 C4 C3 -11.0(5) . . . . ?
C18 N2 C4 C5 169.6(3) . . . . ?
C18 C19 C20 C21 -1.2(6) . . . . ?
C10 C11 C15 C17 88.6(4) . . . . ?
C10 C11 C15 C16 -34.4(5) . . . . ?
C10 C9 C8 C7 1.2(6) . . . . ?
C23 C22 C21 C20 1.9(6) . . . . ?
C23 C18 C19 C24 -178.2(3) . . . . ?
C23 C18 C19 C20 3.7(5) . . . . ?
C25 C24 C19 C18 144.9(4) . . . . ?
C25 C24 C19 C20 -37.0(5) . . . . ?
C1 N1 C6 C7 -81.2(4) . . . . ?
C1 N1 C6 C11 106.6(4) . . . . ?
C1 C3 C4 N2 176.3(3) . . . . ?
C1 C3 C4 C5 -4.4(7) . . . . ?
C15 C11 C10 C9 179.5(4) . . . . ?
C24 C19 C20 C21 -179.4(4) . . . . ?
C19 C18 C23 C22 -3.4(5) . . . . ?
C19 C18 C23 C27 175.4(3) . . . . ?
C29 C27 C23 C22 109.3(4) . . . . ?
C29 C27 C23 C18 -69.3(4) . . . . ?
C12 C7 C8 C9 -176.9(3) . . . . ?
C8 C7 C12 C14 105.9(4) . . . . ?
C8 C7 C12 C13 -16.6(5) . . . . ?
C35 O5 C1A C1B -175.4(8) . . . . ?
O2 C34 C37 O3 -69.6(11) . . . . ?
O3 C33 C30 O4 70.7(12) . . . . ?
O5 C35 C38 O4 -67.8(10) . . . . ?
O5 C1A C1B O6 -70.4(10) . . . . ?
O6 C1C C1D O7 63.3(10) . . . . ?
O7 C1E C1F O2 -63.8(9) . . . . ?
C34 O2 C1F C1E -77.0(9) . . . . ?
C37 O3 C33 C30 165.7(9) . . . . ?
C33 O3 C37 C34 -175.4(8) . . . . ?
C30 O4 C38 C35 174.3(10) . . . . ?
C38 C35 O5 Cs1 71.5(8) . . . . ?
C38 C35 O5 C1A -73.9(10) . . . . ?
C38 O4 C30 C33 -179.0(9) . . . . ?
C1B O6 C1C C1D 169.7(7) . . . . ?
C1C O6 C1B C1A 172.5(7) . . . . ?
C1D O7 C1E C1F -173.4(7) . . . . ?
C1E O7 C1D C1C -172.9(7) . . . . ?
C1F O2 C34 C37 -178.1(7) . . . . ?
O1 C39 C36 O8 63.2(9) . . . . ?
O1 C1O C32 O13 -75.2(9) . . . . ?
O8 C31 C1G O9 -62.7(9) . . . . ?
O9 C1H C1I O10 -71.8(11) . . . . ?
O10 C1J C1K O11 63.6(9) . . . . ?
O11 C1L C1M O13 -66.2(5) . . . . ?
C39 O1 C1O C32 177.1(7) . . . . ?
C36 O8 C31 C1G -171.1(7) . . . . ?
C31 O8 C36 C39 -173.3(7) . . . . ?
C1G O9 C1H C1I -178.1(7) . . . . ?
C1H O9 C1G C31 -80.0(8) . . . . ?
C1I O10 C1J C1K 169.0(8) . . . . ?
C1J O10 C1I C1H -177.1(8) . . . . ?
C1K O11 C1L C1M -173.1(5) . . . . ?
C1L O11 C1K C1J -173.1(6) . . . . ?
C1L C1M O13 Cs1 62.8(3) . . . . ?
C1L C1M O13 C32 -78.4(5) . . . . ?
C1M O13 C32 C1O 178.4(5) . . . . ?
C1O O1 C39 C36 173.1(7) . . . . ?
O11A C40 C1X O10A 68.4(12) . . . . ?
O13A C1N C41 O11A 64.6(7) . . . . ?
O13A C32A C2A O1A -67.2(6) . . . . ?
O5A C1Q C1Y O6A 69.8(10) . . . . ?
O2A C34A C37A O3A 57.9(14) . . . . ?
O2A C1R C1Z O7A -65.0(8) . . . . ?
O9A C1V C1W O10A -68.4(9) . . . . ?
O9A C31A C42 O8A 60.7(10) . . . . ?
O4A C38A C35A O5A -64.2(10) . . . . ?
O3A C33A C30A O4A -42.7(15) . . . . ?
O1A C39A C36A O8A 70.6(10) . . . . ?
O6A C1S C1T O7A 58.8(8) . . . . ?
C38A O4A C30A C33A -134.9(9) . . . . ?
C35A O5A C1Q C1Y -178.8(7) . . . . ?
C40 O11A C41 C1N 79.4(8) . . . . ?
C1N O13A C32A C2A 175.9(5) . . . . ?
C32A O13A C1N C41 -179.3(4) . . . . ?
C1Q O5A C35A C38A -166.7(7) . . . . ?
C33A O3A C37A C34A -142.5(10) . . . . ?
C30A O4A C38A C35A -179.3(8) . . . . ?
C34A O2A C1R C1Z -167.0(9) . . . . ?
C1R O2A C34A C37A -172.9(9) . . . . ?
C39A O1A C2A C32A -169.8(6) . . . . ?
C36A O8A C42 C31A 82.1(10) . . . . ?
C1S O6A C1Y C1Q -179.6(7) . . . . ?
C1T O7A C1Z C1R -179.5(7) . . . . ?
C1V O9A C31A C42 174.5(7) . . . . ?
C1W O10A C1X C40 -172.6(8) . . . . ?
C1X O10A C1W C1V -166.9(8) . . . . ?
C31A O9A C1V C1W 175.2(7) . . . . ?
C1Y O6A C1S C1T 78.8(9) . . . . ?
C1Z O7A C1T C1S 170.7(6) . . . . ?
C2A O1A C39A C36A 179.6(6) . . . . ?
C37A O3A C33A C30A 165.6(13) . . . . ?
C41 O11A C40 C1X -179.2(7) . . . . ?
C42 O8A C36A C39A -179.9(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.49(3)
2 0.51(3)

####################################################################### 
# 
# 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_184am22hvcscrypt_0m
_database_code_depnum_ccdc_archive 'CCDC 2256948'
loop_
_audit_author_name
_audit_author_address
'Antonio Martinez-Martinez'
;University of Huelva
Spain
;
_audit_update_record             
;
2023-04-17 deposited with the CCDC.	2023-06-15 downloaded from the CCDC.
;
_audit_creation_date             2023-02-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H36 Cs N2 O6, C29 H41 N2'
_chemical_formula_sum            'C47 H77 Cs N4 O6'
_chemical_formula_weight         927.03
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.4068(6)
_cell_length_b                   15.8513(5)
_cell_length_c                   19.0928(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.5900(10)
_cell_angle_gamma                90
_cell_volume                     4941.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      29.474
_cell_measurement_theta_min      2.498
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.870
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  0.1402
_exptl_absorpt_correction_T_min  0.1073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1263 before and 0.0622 after correction.
The Ratio of minimum to maximum transmission is 0.7653.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            483098
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.628
_diffrn_reflns_theta_min         2.495
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker D8 Quest'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12548
_reflns_number_total             13922
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker Apex3, 2020'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         13922
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.210
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0238P)²+3.4140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0725
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C27-C29 \\sim C27-C29A
 with sigma of 0.02
 C27-C28 \\sim C27-C28A
 with sigma of 0.02
 C28-C27 \\sim C28A-C27 \\sim C29-C27 \\sim C29A-C27
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C27 \\sim C29 \\sim C28 \\sim C28A \\sim C29A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Uanis(C28) = Uanis(C28A)
Uanis(C29A) = Uanis(C29)
4. Rigid body (RIGU) restrains
 C27, C29, C28, C28A, C29A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H27A)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29A)=Sof(H29D)=
 Sof(H29E)=Sof(H29F)=1-FVAR(1)
 Sof(H27)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C28)=Sof(H28A)=Sof(H28B)=
 Sof(H28C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C15(H15), C24(H24), C12(H12), C27(H27), C27(H27A)
6.b Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C41(H41A,H41B), C45(H45A,H45B), C32(H32A,H32B), C36(H36A,
 H36B), C46(H46A,H46B), C39(H39A,H39B), C47(H47A,H47B), C31(H31A,H31B),
 C37(H37A,H37B), C42(H42A,H42B), C43(H43A,H43B), C33(H33A,H33B), C35(H35A,H35B),
  C38(H38A,H38B), C34(H34A,H34B), C44(H44A,H44B), C30(H30A,H30B)
6.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C21(H21), C9(H9), C20(H20), C3(H3), C8(H8), C22(H22)
6.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C14(H14A,H14B,H14C), C5(H5A,H5B,H5C), C17(H17A,H17B,H17C),
 C16(H16A,H16B,H16C), C13(H13A,H13B,H13C), C26(H26A,H26B,H26C), C25(H25A,H25B,
 H25C), C29(H29A,H29B,H29C), C28(H28A,H28B,H28C), C28A(H28D,H28E,H28F),
 C29A(H29D,H29E,H29F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.79037(2) 0.66517(2) 0.95304(2) 0.02542(3) Uani 1 1 d . . . . .
O6 O 0.85934(9) 0.83650(8) 0.98431(7) 0.0323(3) Uani 1 1 d . . . . .
O4 O 0.78087(8) 0.60885(8) 1.09914(7) 0.0303(3) Uani 1 1 d . . . . .
O5 O 0.91746(8) 0.73700(9) 0.87037(7) 0.0311(3) Uani 1 1 d . . . . .
O1 O 0.68639(8) 0.56953(9) 0.84597(7) 0.0330(3) Uani 1 1 d . . . . .
O3 O 0.88018(8) 0.50954(8) 1.00714(7) 0.0303(3) Uani 1 1 d . . . . .
O2 O 0.61146(8) 0.70041(9) 0.92821(8) 0.0347(3) Uani 1 1 d . . . . .
N1 N 0.73655(9) 0.71865(9) 0.54465(7) 0.0251(3) Uani 1 1 d . . . . .
N2 N 0.76108(10) 0.64362(10) 0.32866(8) 0.0293(3) Uani 1 1 d . . . . .
N3 N 0.86896(10) 0.54823(10) 0.85178(8) 0.0294(3) Uani 1 1 d . . . . .
N4 N 0.70947(10) 0.77854(10) 1.05590(8) 0.0307(3) Uani 1 1 d . . . . .
C6 C 0.73548(10) 0.74235(10) 0.61490(9) 0.0227(3) Uani 1 1 d . . . . .
C18 C 0.78976(11) 0.56305(11) 0.31351(9) 0.0250(3) Uani 1 1 d . . . . .
C19 C 0.73474(11) 0.50751(12) 0.27506(9) 0.0282(4) Uani 1 1 d . . . . .
C1 C 0.76889(11) 0.64728(11) 0.52592(9) 0.0243(3) Uani 1 1 d . . . . .
C10 C 0.79979(11) 0.80151(12) 0.72335(10) 0.0286(4) Uani 1 1 d . . . . .
H10 H 0.847423 0.821065 0.750847 0.034 Uiso 1 1 calc R U . . .
C11 C 0.80595(10) 0.77477(11) 0.65462(9) 0.0251(3) Uani 1 1 d . . . . .
C21 C 0.84383(13) 0.40636(12) 0.26720(10) 0.0328(4) Uani 1 1 d . . . . .
H21 H 0.862046 0.353048 0.252169 0.039 Uiso 1 1 calc R U . . .
C9 C 0.72578(12) 0.80022(12) 0.75254(9) 0.0285(4) Uani 1 1 d . . . . .
H9 H 0.722892 0.817661 0.799835 0.034 Uiso 1 1 calc R U . . .
C20 C 0.76261(12) 0.42993(12) 0.25301(10) 0.0313(4) Uani 1 1 d . . . . .
H20 H 0.725270 0.392473 0.227769 0.038 Uiso 1 1 calc R U . . .
C3 C 0.77350(11) 0.62191(11) 0.45542(9) 0.0267(4) Uani 1 1 d . . . . .
H3 H 0.791837 0.565869 0.448894 0.032 Uiso 1 1 calc R U . . .
C4 C 0.75416(12) 0.66968(11) 0.39330(9) 0.0278(3) Uani 1 1 d . . . . .
C7 C 0.65917(10) 0.74318(10) 0.64410(9) 0.0231(3) Uani 1 1 d . . . . .
C8 C 0.65603(11) 0.77327(11) 0.71208(9) 0.0258(3) Uani 1 1 d . . . . .
H8 H 0.604787 0.775415 0.731286 0.031 Uiso 1 1 calc R U . . .
C2 C 0.80414(12) 0.58503(12) 0.58153(10) 0.0305(4) Uani 1 1 d . . . . .
H2A H 0.853330 0.609195 0.607157 0.046 Uiso 1 1 calc R U . . .
H2B H 0.818447 0.532394 0.558740 0.046 Uiso 1 1 calc R U . . .
H2C H 0.763358 0.573404 0.614516 0.046 Uiso 1 1 calc R U . . .
C23 C 0.87304(12) 0.53935(13) 0.32652(9) 0.0301(4) Uani 1 1 d . . . . .
C40 C 0.79400(14) 0.88936(12) 1.00201(11) 0.0363(4) Uani 1 1 d . . . . .
H40A H 0.750535 0.891104 0.962251 0.044 Uiso 1 1 calc R U . . .
H40B H 0.814494 0.947515 1.010823 0.044 Uiso 1 1 calc R U . . .
C15 C 0.88488(11) 0.78642(12) 0.61990(10) 0.0308(4) Uani 1 1 d . . . . .
H15 H 0.886187 0.741804 0.583001 0.037 Uiso 1 1 calc R U . . .
C41 C 0.75898(14) 0.85592(12) 1.06707(11) 0.0357(4) Uani 1 1 d . . . . .
H41A H 0.804784 0.844433 1.103513 0.043 Uiso 1 1 calc R U . . .
H41B H 0.724523 0.900408 1.085539 0.043 Uiso 1 1 calc R U . . .
C14 C 0.58092(13) 0.61459(13) 0.59593(13) 0.0397(5) Uani 1 1 d . . . . .
H14A H 0.627866 0.593915 0.572876 0.060 Uiso 1 1 calc R U . . .
H14B H 0.530020 0.596764 0.568853 0.060 Uiso 1 1 calc R U . . .
H14C H 0.583051 0.591354 0.643637 0.060 Uiso 1 1 calc R U . . .
C22 C 0.89788(12) 0.46111(13) 0.30338(10) 0.0325(4) Uani 1 1 d . . . . .
H22 H 0.953641 0.444996 0.312775 0.039 Uiso 1 1 calc R U . . .
C45 C 0.84553(12) 0.55155(13) 1.12067(10) 0.0323(4) Uani 1 1 d . . . . .
H45A H 0.838049 0.528670 1.167868 0.039 Uiso 1 1 calc R U . . .
H45B H 0.898845 0.581212 1.123338 0.039 Uiso 1 1 calc R U . . .
C24 C 0.64644(12) 0.53495(14) 0.25732(12) 0.0376(4) Uani 1 1 d . . . . .
H24 H 0.646557 0.597918 0.254183 0.045 Uiso 1 1 calc R U . . .
C32 C 0.60743(12) 0.60552(14) 0.83026(11) 0.0372(4) Uani 1 1 d . . . . .
H32A H 0.571338 0.564801 0.802883 0.045 Uiso 1 1 calc R U . . .
H32B H 0.611651 0.656837 0.801278 0.045 Uiso 1 1 calc R U . . .
C12 C 0.58378(11) 0.71116(12) 0.59971(10) 0.0280(4) Uani 1 1 d . . . . .
H12 H 0.587300 0.732181 0.550714 0.034 Uiso 1 1 calc R U . . .
C36 C 0.91987(13) 0.60298(14) 0.81151(11) 0.0366(4) Uani 1 1 d . . . . .
H36A H 0.883834 0.632040 0.774480 0.044 Uiso 1 1 calc R U . . .
H36B H 0.958097 0.567030 0.787704 0.044 Uiso 1 1 calc R U . . .
C46 C 0.78053(12) 0.68016(12) 1.14482(10) 0.0312(4) Uani 1 1 d . . . . .
H46A H 0.830764 0.714033 1.141790 0.037 Uiso 1 1 calc R U . . .
H46B H 0.779336 0.661133 1.194093 0.037 Uiso 1 1 calc R U . . .
C39 C 0.90032(14) 0.86849(13) 0.92759(11) 0.0375(4) Uani 1 1 d . . . . .
H39A H 0.929197 0.921452 0.942064 0.045 Uiso 1 1 calc R U . . .
H39B H 0.859945 0.881098 0.886967 0.045 Uiso 1 1 calc R U . . .
C47 C 0.70606(13) 0.73289(13) 1.12306(11) 0.0348(4) Uani 1 1 d . . . . .
H47A H 0.657306 0.695768 1.118907 0.042 Uiso 1 1 calc R U . . .
H47B H 0.698929 0.774492 1.160655 0.042 Uiso 1 1 calc R U . . .
C31 C 0.72955(13) 0.55890(14) 0.78502(11) 0.0364(4) Uani 1 1 d . . . . .
H31A H 0.745281 0.614666 0.767258 0.044 Uiso 1 1 calc R U . . .
H31B H 0.693891 0.530432 0.747394 0.044 Uiso 1 1 calc R U . . .
C37 C 0.96925(12) 0.66894(14) 0.85467(11) 0.0363(4) Uani 1 1 d . . . . .
H37A H 0.994294 0.643370 0.898951 0.044 Uiso 1 1 calc R U . . .
H37B H 1.013842 0.690152 0.828007 0.044 Uiso 1 1 calc R U . . .
C42 C 0.91934(13) 0.48437(13) 0.89194(11) 0.0373(4) Uani 1 1 d . . . . .
H42A H 0.972074 0.510410 0.910044 0.045 Uiso 1 1 calc R U . . .
H42B H 0.931512 0.438118 0.859704 0.045 Uiso 1 1 calc R U . . .
C43 C 0.87926(14) 0.44734(12) 0.95322(11) 0.0376(4) Uani 1 1 d . . . . .
H43A H 0.822161 0.430725 0.937782 0.045 Uiso 1 1 calc R U . . .
H43B H 0.909541 0.396539 0.971227 0.045 Uiso 1 1 calc R U . . .
C33 C 0.57111(13) 0.62789(14) 0.89708(12) 0.0398(5) Uani 1 1 d . . . . .
H33A H 0.511905 0.639679 0.886713 0.048 Uiso 1 1 calc R U . . .
H33B H 0.577399 0.579850 0.930303 0.048 Uiso 1 1 calc R U . . .
C35 C 0.62670(13) 0.79910(14) 1.02451(13) 0.0423(5) Uani 1 1 d . . . . .
H35A H 0.630895 0.842757 0.987955 0.051 Uiso 1 1 calc R U . . .
H35B H 0.595589 0.823800 1.061409 0.051 Uiso 1 1 calc R U . . .
C38 C 0.96081(13) 0.80416(14) 0.90680(11) 0.0379(4) Uani 1 1 d . . . . .
H38A H 0.998835 0.830558 0.876067 0.045 Uiso 1 1 calc R U . . .
H38B H 0.993336 0.782126 0.949274 0.045 Uiso 1 1 calc R U . . .
C34 C 0.57888(13) 0.72530(15) 0.99173(12) 0.0419(5) Uani 1 1 d . . . . .
H34A H 0.581880 0.677389 1.025141 0.050 Uiso 1 1 calc R U . . .
H34B H 0.520631 0.741340 0.981417 0.050 Uiso 1 1 calc R U . . .
C44 C 0.84446(12) 0.48096(12) 1.06810(11) 0.0340(4) Uani 1 1 d . . . . .
H44A H 0.875742 0.432235 1.089050 0.041 Uiso 1 1 calc R U . . .
H44B H 0.787368 0.462548 1.054879 0.041 Uiso 1 1 calc R U . . .
C30 C 0.80530(13) 0.50638(13) 0.80434(11) 0.0366(4) Uani 1 1 d . . . . .
H30A H 0.788844 0.453702 0.826998 0.044 Uiso 1 1 calc R U . . .
H30B H 0.829220 0.490470 0.760561 0.044 Uiso 1 1 calc R U . . .
C5 C 0.72327(15) 0.75914(12) 0.39755(11) 0.0389(5) Uani 1 1 d . . . . .
H5A H 0.671110 0.759166 0.418566 0.058 Uiso 1 1 calc R U . . .
H5B H 0.715212 0.783321 0.350141 0.058 Uiso 1 1 calc R U . . .
H5C H 0.763462 0.792961 0.426697 0.058 Uiso 1 1 calc R U . . .
C17 C 0.96224(14) 0.7766(2) 0.67028(15) 0.0632(8) Uani 1 1 d . . . . .
H17A H 1.010421 0.779852 0.643821 0.095 Uiso 1 1 calc R U . . .
H17B H 0.961381 0.721815 0.693983 0.095 Uiso 1 1 calc R U . . .
H17C H 0.964681 0.821816 0.705426 0.095 Uiso 1 1 calc R U . . .
C16 C 0.88331(15) 0.87147(15) 0.58276(15) 0.0505(6) Uani 1 1 d . . . . .
H16A H 0.879608 0.916682 0.617317 0.076 Uiso 1 1 calc R U . . .
H16B H 0.835746 0.874095 0.547552 0.076 Uiso 1 1 calc R U . . .
H16C H 0.933566 0.878383 0.559503 0.076 Uiso 1 1 calc R U . . .
C13 C 0.50320(12) 0.74324(14) 0.62300(13) 0.0410(5) Uani 1 1 d . . . . .
H13A H 0.494543 0.718682 0.668793 0.062 Uiso 1 1 calc R U . . .
H13B H 0.458095 0.726807 0.588228 0.062 Uiso 1 1 calc R U . . .
H13C H 0.505098 0.804860 0.626954 0.062 Uiso 1 1 calc R U . . .
C27 C 0.93414(14) 0.60075(18) 0.36130(13) 0.0540(6) Uani 1 1 d D U . . .
H27 H 0.904785 0.651405 0.377410 0.065 Uiso 0.479(3) 1 calc R U P A 1
H27A H 0.913647 0.626090 0.404238 0.065 Uiso 0.521(3) 1 calc R U P A 2
C26 C 0.60869(15) 0.5019(2) 0.18615(14) 0.0580(7) Uani 1 1 d . . . . .
H26A H 0.602621 0.440459 0.188535 0.087 Uiso 1 1 calc R U . . .
H26B H 0.644446 0.516172 0.149671 0.087 Uiso 1 1 calc R U . . .
H26C H 0.554813 0.527787 0.174669 0.087 Uiso 1 1 calc R U . . .
C25 C 0.59481(15) 0.51157(19) 0.31652(16) 0.0589(7) Uani 1 1 d . . . . .
H25A H 0.539073 0.533254 0.305706 0.088 Uiso 1 1 calc R U . . .
H25B H 0.619077 0.536361 0.360749 0.088 Uiso 1 1 calc R U . . .
H25C H 0.593068 0.450045 0.321216 0.088 Uiso 1 1 calc R U . . .
C29 C 0.9977(4) 0.6275(5) 0.3173(3) 0.0695(13) Uani 0.479(3) 1 d D U P A 1
H29A H 1.022542 0.577729 0.297596 0.104 Uiso 0.479(3) 1 calc R U P A 1
H29B H 1.039871 0.659462 0.345966 0.104 Uiso 0.479(3) 1 calc R U P A 1
H29C H 0.973267 0.663237 0.278981 0.104 Uiso 0.479(3) 1 calc R U P A 1
C28 C 0.9761(3) 0.5490(4) 0.4297(3) 0.0679(11) Uani 0.479(3) 1 d D U P A 1
H28A H 1.007306 0.501114 0.413790 0.102 Uiso 0.479(3) 1 calc R U P A 1
H28B H 0.933187 0.528256 0.457583 0.102 Uiso 0.479(3) 1 calc R U P A 1
H28C H 1.012914 0.586579 0.458621 0.102 Uiso 0.479(3) 1 calc R U P A 1
C28A C 1.0233(3) 0.5724(4) 0.3760(3) 0.0679(11) Uani 0.521(3) 1 d D U P A 2
H28D H 1.042496 0.549695 0.332822 0.102 Uiso 0.521(3) 1 calc R U P A 2
H28E H 1.027115 0.528554 0.412433 0.102 Uiso 0.521(3) 1 calc R U P A 2
H28F H 1.057288 0.620659 0.392323 0.102 Uiso 0.521(3) 1 calc R U P A 2
C29A C 0.9467(4) 0.6739(4) 0.3015(3) 0.0695(13) Uani 0.521(3) 1 d D U P A 2
H29D H 0.986211 0.715940 0.321232 0.104 Uiso 0.521(3) 1 calc R U P A 2
H29E H 0.894082 0.701392 0.287606 0.104 Uiso 0.521(3) 1 calc R U P A 2
H29F H 0.967128 0.647570 0.260161 0.104 Uiso 0.521(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 O6 2.9802(13) . ?
Cs1 O4 2.9473(13) . ?
Cs1 O5 2.9625(13) . ?
Cs1 O1 2.9509(14) . ?
Cs1 O3 3.0045(13) . ?
Cs1 O2 2.9803(13) . ?
Cs1 N3 3.0531(15) . ?
Cs1 N4 3.0588(15) . ?
Cs1 C40 3.674(2) . ?
Cs1 C46 3.6885(19) . ?
Cs1 C31 3.674(2) . ?
Cs1 C37 3.636(2) . ?
O6 C40 1.427(2) . ?
O6 C39 1.422(2) . ?
O4 C45 1.426(2) . ?
O4 C46 1.428(2) . ?
O5 C37 1.423(2) . ?
O5 C38 1.423(2) . ?
O1 C32 1.421(2) . ?
O1 C31 1.430(2) . ?
O3 C43 1.424(2) . ?
O3 C44 1.427(2) . ?
O2 C33 1.427(3) . ?
O2 C34 1.428(3) . ?
N1 C6 1.395(2) . ?
N1 C1 1.314(2) . ?
N2 C18 1.401(2) . ?
N2 C4 1.317(2) . ?
N3 C36 1.472(3) . ?
N3 C42 1.474(3) . ?
N3 C30 1.472(3) . ?
N4 C41 1.475(3) . ?
N4 C47 1.478(3) . ?
N4 C35 1.467(3) . ?
C6 C11 1.416(2) . ?
C6 C7 1.419(2) . ?
C18 C19 1.414(3) . ?
C18 C23 1.416(3) . ?
C19 C20 1.391(3) . ?
C19 C24 1.519(3) . ?
C1 C3 1.414(2) . ?
C1 C2 1.522(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(2) . ?
C10 C9 1.385(3) . ?
C11 C15 1.522(2) . ?
C21 H21 0.9500 . ?
C21 C20 1.385(3) . ?
C21 C22 1.377(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.384(3) . ?
C20 H20 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.417(2) . ?
C4 C5 1.511(3) . ?
C7 C8 1.388(2) . ?
C7 C12 1.517(2) . ?
C8 H8 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C23 C22 1.391(3) . ?
C23 C27 1.505(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.514(3) . ?
C15 H15 1.0000 . ?
C15 C17 1.524(3) . ?
C15 C16 1.522(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C12 1.533(3) . ?
C22 H22 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C44 1.502(3) . ?
C24 H24 1.0000 . ?
C24 C26 1.530(3) . ?
C24 C25 1.523(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.502(3) . ?
C12 H12 1.0000 . ?
C12 C13 1.523(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.516(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.505(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C38 1.503(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.511(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.515(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C34 1.510(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C27 H27 1.0000 . ?
C27 H27A 1.0000 . ?
C27 C29 1.464(5) . ?
C27 C28 1.636(5) . ?
C27 C28A 1.530(5) . ?
C27 C29A 1.654(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Cs1 O3 121.03(4) . . ?
O6 Cs1 O2 102.12(4) . . ?
O6 Cs1 N3 120.31(4) . . ?
O6 Cs1 N4 61.05(4) . . ?
O6 Cs1 C40 21.72(4) . . ?
O6 Cs1 C46 78.16(4) . . ?
O6 Cs1 C31 131.16(4) . . ?
O6 Cs1 C37 77.21(4) . . ?
O4 Cs1 O6 98.08(4) . . ?
O4 Cs1 O5 136.51(4) . . ?
O4 Cs1 O1 114.82(4) . . ?
O4 Cs1 O3 59.69(3) . . ?
O4 Cs1 O2 93.74(4) . . ?
O4 Cs1 N3 118.68(4) . . ?
O4 Cs1 N4 60.27(4) . . ?
O4 Cs1 C40 93.05(4) . . ?
O4 Cs1 C46 21.34(4) . . ?
O4 Cs1 C31 130.73(4) . . ?
O4 Cs1 C37 127.85(4) . . ?
O5 Cs1 O6 58.88(4) . . ?
O5 Cs1 O3 98.72(4) . . ?
O5 Cs1 O2 125.22(4) . . ?
O5 Cs1 N3 62.19(4) . . ?
O5 Cs1 N4 119.22(4) . . ?
O5 Cs1 C40 76.65(4) . . ?
O5 Cs1 C46 127.25(4) . . ?
O5 Cs1 C31 81.75(4) . . ?
O5 Cs1 C37 22.03(4) . . ?
O1 Cs1 O6 142.14(4) . . ?
O1 Cs1 O5 102.58(4) . . ?
O1 Cs1 O3 92.72(4) . . ?
O1 Cs1 O2 59.48(4) . . ?
O1 Cs1 N3 60.05(4) . . ?
O1 Cs1 N4 119.27(4) . . ?
O1 Cs1 C40 131.85(4) . . ?
O1 Cs1 C46 129.98(4) . . ?
O1 Cs1 C31 21.59(4) . . ?
O1 Cs1 C37 95.27(4) . . ?
O3 Cs1 N3 59.73(4) . . ?
O3 Cs1 N4 119.38(4) . . ?
O3 Cs1 C40 135.36(4) . . ?
O3 Cs1 C46 77.24(4) . . ?
O3 Cs1 C31 90.35(4) . . ?
O3 Cs1 C37 78.32(4) . . ?
O2 Cs1 O3 130.62(4) . . ?
O2 Cs1 N3 118.90(4) . . ?
O2 Cs1 N4 60.64(4) . . ?
O2 Cs1 C40 81.40(4) . . ?
O2 Cs1 C46 90.47(4) . . ?
O2 Cs1 C31 76.56(4) . . ?
O2 Cs1 C37 138.32(4) . . ?
N3 Cs1 N4 178.58(4) . . ?
N3 Cs1 C40 138.69(5) . . ?
N3 Cs1 C46 136.86(4) . . ?
N3 Cs1 C31 42.64(5) . . ?
N3 Cs1 C37 43.19(5) . . ?
N4 Cs1 C40 42.74(5) . . ?
N4 Cs1 C46 42.36(4) . . ?
N4 Cs1 C31 137.05(5) . . ?
N4 Cs1 C37 138.13(5) . . ?
C40 Cs1 C46 71.71(4) . . ?
C40 Cs1 C31 131.45(5) . . ?
C31 Cs1 C46 149.52(5) . . ?
C37 Cs1 C40 96.99(5) . . ?
C37 Cs1 C46 128.85(5) . . ?
C37 Cs1 C31 73.79(5) . . ?
C40 O6 Cs1 107.65(11) . . ?
C39 O6 Cs1 111.76(11) . . ?
C39 O6 C40 113.12(15) . . ?
C45 O4 Cs1 111.06(10) . . ?
C45 O4 C46 112.03(15) . . ?
C46 O4 Cs1 110.00(10) . . ?
C37 O5 Cs1 106.65(11) . . ?
C37 O5 C38 112.94(15) . . ?
C38 O5 Cs1 111.79(11) . . ?
C32 O1 Cs1 113.19(11) . . ?
C32 O1 C31 112.90(15) . . ?
C31 O1 Cs1 109.01(11) . . ?
C43 O3 Cs1 110.46(11) . . ?
C43 O3 C44 113.17(15) . . ?
C44 O3 Cs1 108.32(10) . . ?
C33 O2 Cs1 108.97(11) . . ?
C33 O2 C34 112.31(16) . . ?
C34 O2 Cs1 111.17(11) . . ?
C1 N1 C6 122.47(15) . . ?
C4 N2 C18 122.75(16) . . ?
C36 N3 Cs1 105.60(11) . . ?
C36 N3 C42 111.01(16) . . ?
C42 N3 Cs1 109.73(11) . . ?
C30 N3 Cs1 110.19(11) . . ?
C30 N3 C36 110.42(16) . . ?
C30 N3 C42 109.82(16) . . ?
C41 N4 Cs1 108.31(11) . . ?
C41 N4 C47 110.39(16) . . ?
C47 N4 Cs1 108.95(10) . . ?
C35 N4 Cs1 108.10(12) . . ?
C35 N4 C41 110.44(16) . . ?
C35 N4 C47 110.58(17) . . ?
N1 C6 C11 121.78(15) . . ?
N1 C6 C7 118.33(15) . . ?
C11 C6 C7 119.46(15) . . ?
N2 C18 C19 117.68(16) . . ?
N2 C18 C23 122.93(17) . . ?
C19 C18 C23 118.83(16) . . ?
C18 C19 C24 118.96(17) . . ?
C20 C19 C18 119.70(17) . . ?
C20 C19 C24 121.33(17) . . ?
N1 C1 C3 124.36(16) . . ?
N1 C1 C2 120.30(15) . . ?
C3 C1 C2 115.33(15) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.47(17) . . ?
C6 C11 C15 119.71(15) . . ?
C10 C11 C6 119.00(16) . . ?
C10 C11 C15 121.10(16) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C22 C21 C20 119.23(18) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 C10 119.32(16) . . ?
C8 C9 H9 120.3 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.16(18) . . ?
C21 C20 H20 119.4 . . ?
C1 C3 H3 116.0 . . ?
C1 C3 C4 128.07(16) . . ?
C4 C3 H3 116.0 . . ?
N2 C4 C3 125.74(17) . . ?
N2 C4 C5 113.88(16) . . ?
C3 C4 C5 120.37(16) . . ?
C6 C7 C12 118.68(15) . . ?
C8 C7 C6 119.01(16) . . ?
C8 C7 C12 122.31(15) . . ?
C9 C8 C7 121.58(16) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C18 C23 C27 119.73(18) . . ?
C22 C23 C18 119.25(17) . . ?
C22 C23 C27 120.92(19) . . ?
Cs1 C40 H40A 80.7 . . ?
Cs1 C40 H40B 160.2 . . ?
O6 C40 Cs1 50.63(9) . . ?
O6 C40 H40A 109.7 . . ?
O6 C40 H40B 109.7 . . ?
O6 C40 C41 110.04(16) . . ?
H40A C40 H40B 108.2 . . ?
C41 C40 Cs1 82.65(10) . . ?
C41 C40 H40A 109.7 . . ?
C41 C40 H40B 109.7 . . ?
C11 C15 H15 107.4 . . ?
C11 C15 C17 113.85(17) . . ?
C17 C15 H15 107.4 . . ?
C16 C15 C11 109.50(16) . . ?
C16 C15 H15 107.4 . . ?
C16 C15 C17 111.1(2) . . ?
Cs1 C41 H41A 96.9 . . ?
Cs1 C41 H41B 152.5 . . ?
N4 C41 Cs1 50.01(9) . . ?
N4 C41 C40 114.84(17) . . ?
N4 C41 H41A 108.6 . . ?
N4 C41 H41B 108.6 . . ?
C40 C41 Cs1 74.01(10) . . ?
C40 C41 H41A 108.6 . . ?
C40 C41 H41B 108.6 . . ?
H41A C41 H41B 107.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
C21 C22 C23 121.79(18) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
Cs1 C45 H45A 157.3 . . ?
Cs1 C45 H45B 87.4 . . ?
O4 C45 Cs1 47.90(8) . . ?
O4 C45 H45A 109.9 . . ?
O4 C45 H45B 109.9 . . ?
O4 C45 C44 108.76(16) . . ?
H45A C45 H45B 108.3 . . ?
C44 C45 Cs1 78.40(10) . . ?
C44 C45 H45A 109.9 . . ?
C44 C45 H45B 109.9 . . ?
C19 C24 H24 107.0 . . ?
C19 C24 C26 113.25(18) . . ?
C19 C24 C25 110.62(19) . . ?
C26 C24 H24 107.0 . . ?
C25 C24 H24 107.0 . . ?
C25 C24 C26 111.7(2) . . ?
Cs1 C32 H32A 153.7 . . ?
Cs1 C32 H32B 92.7 . . ?
O1 C32 Cs1 46.40(9) . . ?
O1 C32 H32A 109.6 . . ?
O1 C32 H32B 109.6 . . ?
O1 C32 C33 110.15(17) . . ?
H32A C32 H32B 108.1 . . ?
C33 C32 Cs1 76.64(11) . . ?
C33 C32 H32A 109.6 . . ?
C33 C32 H32B 109.6 . . ?
C7 C12 C14 112.33(16) . . ?
C7 C12 H12 107.0 . . ?
C7 C12 C13 114.15(16) . . ?
C14 C12 H12 107.0 . . ?
C13 C12 C14 108.89(16) . . ?
C13 C12 H12 107.0 . . ?
Cs1 C36 H36A 93.0 . . ?
Cs1 C36 H36B 156.3 . . ?
N3 C36 Cs1 52.05(9) . . ?
N3 C36 H36A 108.5 . . ?
N3 C36 H36B 108.5 . . ?
N3 C36 C37 115.02(16) . . ?
H36A C36 H36B 107.5 . . ?
C37 C36 Cs1 74.68(10) . . ?
C37 C36 H36A 108.5 . . ?
C37 C36 H36B 108.5 . . ?
Cs1 C46 H46A 81.9 . . ?
Cs1 C46 H46B 158.5 . . ?
O4 C46 Cs1 48.67(8) . . ?
O4 C46 H46A 109.9 . . ?
O4 C46 H46B 109.9 . . ?
O4 C46 C47 108.81(16) . . ?
H46A C46 H46B 108.3 . . ?
C47 C46 Cs1 82.80(10) . . ?
C47 C46 H46A 109.9 . . ?
C47 C46 H46B 109.9 . . ?
Cs1 C39 H39A 156.4 . . ?
Cs1 C39 H39B 88.9 . . ?
O6 C39 Cs1 47.60(8) . . ?
O6 C39 H39A 109.8 . . ?
O6 C39 H39B 109.8 . . ?
O6 C39 C38 109.41(17) . . ?
H39A C39 H39B 108.2 . . ?
C38 C39 Cs1 77.84(11) . . ?
C38 C39 H39A 109.8 . . ?
C38 C39 H39B 109.8 . . ?
Cs1 C47 H47A 97.0 . . ?
Cs1 C47 H47B 152.2 . . ?
N4 C47 Cs1 49.49(8) . . ?
N4 C47 C46 114.39(15) . . ?
N4 C47 H47A 108.7 . . ?
N4 C47 H47B 108.7 . . ?
C46 C47 Cs1 74.10(10) . . ?
C46 C47 H47A 108.7 . . ?
C46 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
Cs1 C31 H31A 80.3 . . ?
Cs1 C31 H31B 159.0 . . ?
O1 C31 Cs1 49.40(8) . . ?
O1 C31 H31A 109.9 . . ?
O1 C31 H31B 109.9 . . ?
O1 C31 C30 109.08(16) . . ?
H31A C31 H31B 108.3 . . ?
C30 C31 Cs1 83.83(11) . . ?
C30 C31 H31A 109.9 . . ?
C30 C31 H31B 109.9 . . ?
Cs1 C37 H37A 80.8 . . ?
Cs1 C37 H37B 161.0 . . ?
O5 C37 Cs1 51.32(9) . . ?
O5 C37 C36 109.81(16) . . ?
O5 C37 H37A 109.7 . . ?
O5 C37 H37B 109.7 . . ?
C36 C37 Cs1 81.60(11) . . ?
C36 C37 H37A 109.7 . . ?
C36 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
Cs1 C42 H42A 94.1 . . ?
Cs1 C42 H42B 154.0 . . ?
N3 C42 Cs1 48.93(8) . . ?
N3 C42 H42A 108.8 . . ?
N3 C42 H42B 108.8 . . ?
N3 C42 C43 113.84(16) . . ?
H42A C42 H42B 107.7 . . ?
C43 C42 Cs1 76.08(10) . . ?
C43 C42 H42A 108.8 . . ?
C43 C42 H42B 108.8 . . ?
Cs1 C43 H43A 83.6 . . ?
Cs1 C43 H43B 158.7 . . ?
O3 C43 Cs1 48.68(8) . . ?
O3 C43 C42 108.36(16) . . ?
O3 C43 H43A 110.0 . . ?
O3 C43 H43B 110.0 . . ?
C42 C43 Cs1 80.82(10) . . ?
C42 C43 H43A 110.0 . . ?
C42 C43 H43B 110.0 . . ?
H43A C43 H43B 108.4 . . ?
Cs1 C33 H33A 159.3 . . ?
Cs1 C33 H33B 84.3 . . ?
O2 C33 Cs1 49.63(9) . . ?
O2 C33 C32 109.73(17) . . ?
O2 C33 H33A 109.7 . . ?
O2 C33 H33B 109.7 . . ?
C32 C33 Cs1 80.09(11) . . ?
C32 C33 H33A 109.7 . . ?
C32 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
Cs1 C35 H35A 92.1 . . ?
Cs1 C35 H35B 155.8 . . ?
N4 C35 Cs1 50.26(9) . . ?
N4 C35 H35A 108.6 . . ?
N4 C35 H35B 108.6 . . ?
N4 C35 C34 114.85(17) . . ?
H35A C35 H35B 107.5 . . ?
C34 C35 Cs1 76.94(11) . . ?
C34 C35 H35A 108.6 . . ?
C34 C35 H35B 108.6 . . ?
Cs1 C38 H38A 156.9 . . ?
Cs1 C38 H38B 87.4 . . ?
O5 C38 Cs1 47.47(9) . . ?
O5 C38 C39 108.97(17) . . ?
O5 C38 H38A 109.9 . . ?
O5 C38 H38B 109.9 . . ?
C39 C38 Cs1 78.98(11) . . ?
C39 C38 H38A 109.9 . . ?
C39 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
Cs1 C34 H34A 86.7 . . ?
Cs1 C34 H34B 157.2 . . ?
O2 C34 Cs1 47.98(9) . . ?
O2 C34 C35 110.11(18) . . ?
O2 C34 H34A 109.6 . . ?
O2 C34 H34B 109.6 . . ?
C35 C34 Cs1 79.91(11) . . ?
C35 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
H34A C34 H34B 108.2 . . ?
Cs1 C44 H44A 159.7 . . ?
Cs1 C44 H44B 85.1 . . ?
O3 C44 Cs1 50.26(8) . . ?
O3 C44 C45 109.24(15) . . ?
O3 C44 H44A 109.8 . . ?
O3 C44 H44B 109.8 . . ?
C45 C44 Cs1 78.23(10) . . ?
C45 C44 H44A 109.8 . . ?
C45 C44 H44B 109.8 . . ?
H44A C44 H44B 108.3 . . ?
Cs1 C30 H30A 101.0 . . ?
Cs1 C30 H30B 148.7 . . ?
N3 C30 Cs1 48.60(9) . . ?
N3 C30 C31 114.79(16) . . ?
N3 C30 H30A 108.6 . . ?
N3 C30 H30B 108.6 . . ?
C31 C30 Cs1 73.01(10) . . ?
C31 C30 H30A 108.6 . . ?
C31 C30 H30B 108.6 . . ?
H30A C30 H30B 107.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C23 C27 H27 109.6 . . ?
C23 C27 H27A 111.0 . . ?
C23 C27 C28 103.8(3) . . ?
C23 C27 C28A 118.3(3) . . ?
C23 C27 C29A 105.7(2) . . ?
C29 C27 C23 114.5(3) . . ?
C29 C27 H27 109.6 . . ?
C29 C27 C28 109.6(4) . . ?
C28 C27 H27 109.6 . . ?
C28A C27 H27A 111.0 . . ?
C28A C27 C29A 98.8(4) . . ?
C29A C27 H27A 111.0 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28A H28D 109.5 . . ?
C27 C28A H28E 109.5 . . ?
C27 C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27 C29A H29D 109.5 . . ?
C27 C29A H29E 109.5 . . ?
C27 C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cs1 O6 C40 C41 61.62(17) . . . . ?
Cs1 O6 C39 C38 -51.37(18) . . . . ?
Cs1 O4 C45 C44 -53.62(16) . . . . ?
Cs1 O4 C46 C47 61.58(16) . . . . ?
Cs1 O5 C37 C36 60.85(17) . . . . ?
Cs1 O5 C38 C39 -53.87(18) . . . . ?
Cs1 O1 C32 C33 -46.42(19) . . . . ?
Cs1 O1 C31 C30 63.50(17) . . . . ?
Cs1 O3 C43 C42 58.96(17) . . . . ?
Cs1 O3 C44 C45 -55.16(16) . . . . ?
Cs1 O2 C33 C32 -56.99(18) . . . . ?
Cs1 O2 C34 C35 54.47(19) . . . . ?
Cs1 N3 C36 C37 42.80(19) . . . . ?
Cs1 N3 C42 C43 42.77(19) . . . . ?
Cs1 N3 C30 C31 33.3(2) . . . . ?
Cs1 N4 C41 C40 38.32(19) . . . . ?
Cs1 N4 C47 C46 38.45(19) . . . . ?
Cs1 N4 C35 C34 44.9(2) . . . . ?
Cs1 C40 C41 N4 -29.62(15) . . . . ?
Cs1 C45 C44 O3 40.14(12) . . . . ?
Cs1 C32 C33 O2 40.44(13) . . . . ?
Cs1 C36 C37 O5 -43.57(13) . . . . ?
Cs1 C46 C47 N4 -29.44(15) . . . . ?
Cs1 C39 C38 O5 37.33(13) . . . . ?
Cs1 C31 C30 N3 -25.48(16) . . . . ?
Cs1 C42 C43 O3 -40.68(12) . . . . ?
Cs1 C35 C34 O2 -37.89(14) . . . . ?
O6 C40 C41 Cs1 -43.29(13) . . . . ?
O6 C40 C41 N4 -72.9(2) . . . . ?
O6 C39 C38 Cs1 36.17(13) . . . . ?
O6 C39 C38 O5 73.5(2) . . . . ?
O4 C45 C44 Cs1 37.57(12) . . . . ?
O4 C45 C44 O3 77.71(19) . . . . ?
O4 C46 C47 Cs1 -41.73(11) . . . . ?
O4 C46 C47 N4 -71.2(2) . . . . ?
O1 C32 C33 Cs1 32.63(14) . . . . ?
O1 C32 C33 O2 73.1(2) . . . . ?
O1 C31 C30 Cs1 -43.12(12) . . . . ?
O1 C31 C30 N3 -68.6(2) . . . . ?
N1 C6 C11 C10 176.60(16) . . . . ?
N1 C6 C11 C15 1.5(3) . . . . ?
N1 C6 C7 C8 -174.71(15) . . . . ?
N1 C6 C7 C12 5.2(2) . . . . ?
N1 C1 C3 C4 7.8(3) . . . . ?
N2 C18 C19 C20 173.91(16) . . . . ?
N2 C18 C19 C24 -4.8(2) . . . . ?
N2 C18 C23 C22 -173.46(16) . . . . ?
N2 C18 C23 C27 3.0(3) . . . . ?
N3 C36 C37 Cs1 -33.75(15) . . . . ?
N3 C36 C37 O5 -77.3(2) . . . . ?
N3 C42 C43 Cs1 -31.83(15) . . . . ?
N3 C42 C43 O3 -72.5(2) . . . . ?
N4 C35 C34 Cs1 -33.83(16) . . . . ?
N4 C35 C34 O2 -71.7(2) . . . . ?
C6 N1 C1 C3 -178.03(17) . . . . ?
C6 N1 C1 C2 2.4(3) . . . . ?
C6 C11 C15 C17 -149.9(2) . . . . ?
C6 C11 C15 C16 85.1(2) . . . . ?
C6 C7 C8 C9 -1.8(3) . . . . ?
C6 C7 C12 C14 76.8(2) . . . . ?
C6 C7 C12 C13 -158.66(17) . . . . ?
C18 N2 C4 C3 -0.4(3) . . . . ?
C18 N2 C4 C5 179.08(18) . . . . ?
C18 C19 C20 C21 -0.9(3) . . . . ?
C18 C19 C24 C26 145.9(2) . . . . ?
C18 C19 C24 C25 -87.8(2) . . . . ?
C18 C23 C22 C21 0.9(3) . . . . ?
C18 C23 C27 C29 -116.0(4) . . . . ?
C18 C23 C27 C28 124.6(3) . . . . ?
C18 C23 C27 C28A 178.7(3) . . . . ?
C18 C23 C27 C29A -72.0(3) . . . . ?
C19 C18 C23 C22 -2.2(3) . . . . ?
C19 C18 C23 C27 174.28(18) . . . . ?
C1 N1 C6 C11 77.5(2) . . . . ?
C1 N1 C6 C7 -110.10(19) . . . . ?
C1 C3 C4 N2 178.54(19) . . . . ?
C1 C3 C4 C5 -0.9(3) . . . . ?
C10 C11 C15 C17 35.2(3) . . . . ?
C10 C11 C15 C16 -89.8(2) . . . . ?
C10 C9 C8 C7 3.5(3) . . . . ?
C11 C6 C7 C8 -2.2(2) . . . . ?
C11 C6 C7 C12 177.76(16) . . . . ?
C11 C10 C9 C8 -1.2(3) . . . . ?
C9 C10 C11 C6 -2.6(3) . . . . ?
C9 C10 C11 C15 172.37(17) . . . . ?
C20 C19 C24 C26 -32.7(3) . . . . ?
C20 C19 C24 C25 93.5(2) . . . . ?
C20 C21 C22 C23 0.4(3) . . . . ?
C4 N2 C18 C19 115.6(2) . . . . ?
C4 N2 C18 C23 -73.1(2) . . . . ?
C7 C6 C11 C10 4.3(3) . . . . ?
C7 C6 C11 C15 -170.77(16) . . . . ?
C8 C7 C12 C14 -103.3(2) . . . . ?
C8 C7 C12 C13 21.3(3) . . . . ?
C2 C1 C3 C4 -172.60(18) . . . . ?
C23 C18 C19 C20 2.2(3) . . . . ?
C23 C18 C19 C24 -176.46(17) . . . . ?
C40 O6 C39 Cs1 -121.70(17) . . . . ?
C40 O6 C39 C38 -173.07(17) . . . . ?
C41 N4 C47 Cs1 -118.81(16) . . . . ?
C41 N4 C47 C46 -80.4(2) . . . . ?
C41 N4 C35 Cs1 118.32(16) . . . . ?
C41 N4 C35 C34 163.18(19) . . . . ?
C22 C21 C20 C19 -0.5(3) . . . . ?
C22 C23 C27 C29 60.5(5) . . . . ?
C22 C23 C27 C28 -59.0(3) . . . . ?
C22 C23 C27 C28A -4.9(4) . . . . ?
C22 C23 C27 C29A 104.5(3) . . . . ?
C45 O4 C46 Cs1 124.03(15) . . . . ?
C45 O4 C46 C47 -174.38(15) . . . . ?
C24 C19 C20 C21 177.75(18) . . . . ?
C32 O1 C31 Cs1 126.70(17) . . . . ?
C32 O1 C31 C30 -169.80(16) . . . . ?
C12 C7 C8 C9 178.30(17) . . . . ?
C36 N3 C42 Cs1 116.35(16) . . . . ?
C36 N3 C42 C43 159.12(17) . . . . ?
C36 N3 C30 Cs1 -116.27(16) . . . . ?
C36 N3 C30 C31 -83.0(2) . . . . ?
C46 O4 C45 Cs1 -123.44(16) . . . . ?
C46 O4 C45 C44 -177.05(15) . . . . ?
C39 O6 C40 Cs1 123.98(16) . . . . ?
C39 O6 C40 C41 -174.40(17) . . . . ?
C47 N4 C41 Cs1 119.21(15) . . . . ?
C47 N4 C41 C40 157.53(17) . . . . ?
C47 N4 C35 Cs1 -119.19(16) . . . . ?
C47 N4 C35 C34 -74.3(2) . . . . ?
C31 O1 C32 Cs1 -124.44(17) . . . . ?
C31 O1 C32 C33 -170.87(17) . . . . ?
C37 O5 C38 Cs1 -120.28(16) . . . . ?
C37 O5 C38 C39 -174.15(16) . . . . ?
C42 N3 C36 Cs1 -118.87(15) . . . . ?
C42 N3 C36 C37 -76.1(2) . . . . ?
C42 N3 C30 Cs1 120.99(16) . . . . ?
C42 N3 C30 C31 154.25(18) . . . . ?
C43 O3 C44 Cs1 -122.84(16) . . . . ?
C43 O3 C44 C45 -178.00(15) . . . . ?
C33 O2 C34 Cs1 122.39(17) . . . . ?
C33 O2 C34 C35 176.86(17) . . . . ?
C35 N4 C41 Cs1 -118.20(17) . . . . ?
C35 N4 C41 C40 -79.9(2) . . . . ?
C35 N4 C47 Cs1 118.67(17) . . . . ?
C35 N4 C47 C46 157.12(17) . . . . ?
C38 O5 C37 Cs1 123.18(16) . . . . ?
C38 O5 C37 C36 -175.98(16) . . . . ?
C34 O2 C33 Cs1 -123.63(17) . . . . ?
C34 O2 C33 C32 179.38(17) . . . . ?
C44 O3 C43 Cs1 121.64(16) . . . . ?
C44 O3 C43 C42 -179.39(15) . . . . ?
C30 N3 C36 Cs1 119.10(15) . . . . ?
C30 N3 C36 C37 161.90(17) . . . . ?
C30 N3 C42 Cs1 -121.27(16) . . . . ?
C30 N3 C42 C43 -78.5(2) . . . . ?
C27 C23 C22 C21 -175.54(19) . . . . ?

