# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

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

data_K_1_1
_database_code_depnum_ccdc_archive 'CCDC 2392158'
loop_
_audit_author_name
_audit_author_address
'Zheng Wei'
;University at Albany, State University of New York
United States of America
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;

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


_vrf_FORMU01_K_1_1               
;
RESPONSE: 
In each unit cell, 8 severely disordered n-hexane molecules
were removed by Olex2's Solvent Mask subroutine so they are not included in
the structure model and _atom_site_* section of cif file. But the reported
formula includes the solvents, which causes the atom counts discrepancy.
;


_vrf_CELLZ01_K_1_1               
;
RESPONSE: 
In each unit cell, 8 severely disordered n-hexane molecules
were removed by Olex2's Solvent Mask subroutine so they are not included in
the structure model and _atom_site_* section of cif file. But the reported
formula includes the solvents, which causes the formula discrepancy
between the one calculated from atom_site data and the reported one.
;

_vrf_PLAT041_K_1_1               
;
RESPONSE: 
In each unit cell, 8 severely disordered n-hexane molecules
were removed by Olex2's Solvent Mask subroutine so they are not included in
the structure model and _atom_site_* section of cif file. But the reported
formula includes the solvents, which causes the discrepancy between the
calculated SumFormula and the reported SumFormula.
;

_vrf_PLAT042_K_1_1               
;
RESPONSE: 
In each unit cell, 8 severely disordered n-hexane molecules
were removed by Olex2's Solvent Mask subroutine so they are not included in
the structure model and _atom_site_* section of cif file. But the reported
MoietyFormula includes the solvents, which causes the discrepancy.
;

_vrf_PLAT068_K_1_1               
;
RESPONSE: 
In each unit cell, 8 severely disordered n-hexane molecules
were removed by Olex2's Solvent Mask subroutine so they are not included in
the structure model and _atom_site_* section of cif file. The reported F000
counts these solvent molecules while the calculated F000 does not,
which causes the discrepancy between these two.
;

_vrf_PLAT606_K_1_1               
;
RESPONSE: 
Olex2's Solvent Mask subroutine was applied to remove 8 severely 
disordered n-hexane molecules in the unit cell, thus leaving large voids.
;

_vrf_PLAT868_K_1_1               
;
RESPONSE: 
In each unit cell, there are 8 severely disordered 
n-hexane molecules that can not be modeled by 
disorders. So Olex2's Solvent Mask subroutine was 
applied to remove them.
;

_vrf_PLAT933_K_1_1               
;
RESPONSE: 
These reflections were omitted during refinement since they were 
truncated by the beam stop.
;


_vrf_ABSMU01_K_1_1               
;
RESPONSE: 
Data collection was performed by synchrotron X-ray diffraction (wavelength 
0.41328 A). 
;


_vrf_PLAT092_K_1_1               
;
RESPONSE: 
Data collection was performed by synchrotron X-ray diffraction (wavelength 
0.41328 A). 
;
# end Validation Reply Form 
#=====================================================================


_audit_creation_date             2022-09-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
;
C102 H102, C12 H30 K O6, 2(C6 H14)
;
_chemical_formula_sum            'C126 H160 K O6'
_chemical_formula_weight         1809.63
_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 -0.0001 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.0813 0.0847 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0017 0.0018 '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           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   26.623(2)
_cell_length_b                   12.2818(9)
_cell_length_c                   36.081(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11797.7(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      17.15
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.997
_exptl_absorpt_coefficient_mu    0.035
_exptl_absorpt_correction_T_max  0.6372
_exptl_absorpt_correction_T_min  0.5430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker, 2016/2) was used for absorption correction.
wR2(int) was 0.1316 before and 0.0723 after correction.
The Ratio of minimum to maximum transmission is 0.8522.
The λ/2 correction factor is not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.019
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             3932
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_unetI/netI     0.0716
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            227228
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        14.357
_diffrn_reflns_theta_max         17.232
_diffrn_reflns_theta_min         0.889
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 30
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_detector                 
;
DECTRIS PILATUS3 X 2M(CdTe) pixel array detector
;
_diffrn_detector_type            'CMOS pixel array detector'
_diffrn_measurement_device_type  'Huber 4-circle diffractometer'
_diffrn_measurement_method       'phi rotation'
_diffrn_radiation_collimation    '0.2 mm sinlge-pinhole'
_diffrn_radiation_monochromator  'Si(111) & Si(311)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_source                   synchrotron
_diffrn_source_type              
"Insertion Device, Station 15 ID-B, APS, Argonne Nat'l Lab"
_diffrn_source_current           103.0
_diffrn_source_power             103.0
_diffrn_source_voltage           1000.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.969
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                16184
_reflns_number_total             18484
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX3 v.2017.3-0 (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 
;
 Flack x determined using 7130 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(5)
_refine_ls_extinction_coef       0.0033(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     899
_refine_ls_number_reflns         18484
_refine_ls_number_restraints     1091
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0663
_refine_ls_restrained_S_all      1.059
_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)+(0.1332P)²+1.4497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.1943
_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
 O2-C55 = O2-C56 = O1-C54 = O1-C53 = O3-C58 = O3-C57 = O4-C59 = O4-C60
 1.43 with sigma of 0.02
 C57_$1-C57 = C60-C60_$1
 1.54 with sigma of 0.02
 C55-C54
 1.54 with sigma of 0.02
 O1A-C53A
 1.43 with sigma of 0.02
 C42-C43 \\sim C42-C43A
 with sigma of 0.02
 C43-C44 \\sim C43A-C44A
 with sigma of 0.02
 C43-C48 \\sim C43A-C48A
 with sigma of 0.02
 C44-C45 \\sim C44A-C45A
 with sigma of 0.02
 C46-C50 \\sim C46A-C50A
 with sigma of 0.04
 C45-C46 \\sim C45A-C46A
 with sigma of 0.02
 C45-C47 \\sim C45A-C47A
 with sigma of 0.04
 C46-C52 \\sim C46A-C52A
 with sigma of 0.04
 C46-C47 \\sim C46A-C47A
 with sigma of 0.02
 C46-C49 \\sim C46A-C49A
 with sigma of 0.02
 C50-C51 \\sim C50A-C51A
 with sigma of 0.04
 C47-C48 \\sim C47A-C48A
 with sigma of 0.02
 C45-C49 \\sim C45A-C49A
 with sigma of 0.04
 C49-C50 \\sim C49A-C50A
 with sigma of 0.02
 C49-C51 \\sim C49A-C51A
 with sigma of 0.02
 C49-C52 \\sim C49A-C52A
 with sigma of 0.02
 C46-C48 \\sim C46A-C48A
 with sigma of 0.04
 C46-C51 \\sim C46A-C51A
 with sigma of 0.04
 C47-C49 \\sim C47A-C49A
 with sigma of 0.04
 C42-C44 \\sim C42-C44A
 with sigma of 0.04
 C42-C48 \\sim C42-C48A
 with sigma of 0.04
 C43-C45 \\sim C43A-C45A
 with sigma of 0.04
 C43-C47 \\sim C43A-C47A
 with sigma of 0.04
 C50-C52 \\sim C50A-C52A
 with sigma of 0.04
 C44-C46 \\sim C44A-C46A
 with sigma of 0.04
 C51-C52 \\sim C51A-C52A
 with sigma of 0.04
 C44-C48 \\sim C44A-C48A
 with sigma of 0.04
 C32-C33 \\sim C32A-C33A
 with sigma of 0.02
 C39-C40 \\sim C39A-C40A
 with sigma of 0.04
 C35-C41 \\sim C35A-C41A
 with sigma of 0.04
 C32-C37 \\sim C32A-C37A
 with sigma of 0.02
 C34-C36 \\sim C34A-C36A
 with sigma of 0.04
 C1-C32 \\sim C1-C32A
 with sigma of 0.02
 C33-C34 \\sim C33A-C34A
 with sigma of 0.02
 C34-C35 \\sim C34A-C35A
 with sigma of 0.02
 C40-C41 \\sim C40A-C41A
 with sigma of 0.04
 C35-C39 \\sim C35A-C39A
 with sigma of 0.04
 C35-C36 \\sim C35A-C36A
 with sigma of 0.02
 C35-C38 \\sim C35A-C38A
 with sigma of 0.02
 C36-C38 \\sim C36A-C38A
 with sigma of 0.04
 C36-C37 \\sim C36A-C37A
 with sigma of 0.02
 C34-C38 \\sim C34A-C38A
 with sigma of 0.04
 C38-C39 \\sim C38A-C39A
 with sigma of 0.02
 C38-C40 \\sim C38A-C40A
 with sigma of 0.02
 C35-C37 \\sim C35A-C37A
 with sigma of 0.04
 C35-C40 \\sim C35A-C40A
 with sigma of 0.04
 C1-C33 \\sim C1-C33A
 with sigma of 0.04
 C1-C37 \\sim C1-C37A
 with sigma of 0.04
 C32-C34 \\sim C32A-C34A
 with sigma of 0.04
 C32-C36 \\sim C32A-C36A
 with sigma of 0.04
 C39-C41 \\sim C39A-C41A
 with sigma of 0.04
 C33-C35 \\sim C33A-C35A
 with sigma of 0.04
 C33-C37 \\sim C33A-C37A
 with sigma of 0.04
 C38-C41 \\sim C38A-C41A
 with sigma of 0.02
 C24-C26 \\sim C24-C26A
 with sigma of 0.02
 C24-C27 \\sim C24-C27A
 with sigma of 0.02
 C24-C25 \\sim C24-C25A
 with sigma of 0.02
 C25A-C26A \\sim C26A-C27A \\sim C27A-C25A
 with sigma of 0.02
 O3-C57 \\sim O3A-C57A
 with sigma of 0.02
 O3-C58 \\sim O3A-C58A
 with sigma of 0.02
 K1-O3 \\sim K1-O3A
 with sigma of 0.02
 K1-C58 \\sim K1-C58A
 with sigma of 0.04
 C57-C58 \\sim C57A-C58A
 with sigma of 0.04
 K1-C57 \\sim K1-C57A
 with sigma of 0.04
 O4-C60 \\sim O4A-C60A
 with sigma of 0.02
 K1-O4 \\sim K1-O4A
 with sigma of 0.02
 C59-C60 \\sim C59A-C60A
 with sigma of 0.04
 K1-C59 \\sim K1-C59A
 with sigma of 0.04
 K1-C60 \\sim K1-C60A
 with sigma of 0.04
 O4-C59 \\sim O4A-C59A
 with sigma of 0.02
 O2-C54 \\sim O2A-C54A
 with sigma of 0.04
 O2-C55 \\sim O2A-C55A
 with sigma of 0.02
 K1-O1 \\sim K1-O1A
 with sigma of 0.02
 K1-O2 \\sim K1-O2A
 with sigma of 0.02
 C55-C56 \\sim C55A-C56A
 with sigma of 0.04
 C53-C54 \\sim C53A-C54A
 with sigma of 0.04
 C54-C55 \\sim C54A-C55A
 with sigma of 0.02
 O1-C53 \\sim O1A-C53A
 with sigma of 0.02
 O1-C54 \\sim O1A-C54A
 with sigma of 0.02
 K1-C55 \\sim K1-C55A
 with sigma of 0.04
 K1-C56 \\sim K1-C56A
 with sigma of 0.04
 O1-C55 \\sim O1A-C55A
 with sigma of 0.04
 O2-C56 \\sim O2A-C56A
 with sigma of 0.02
 K1-C53 \\sim K1-C53A
 with sigma of 0.04
 K1-C54 \\sim K1-C54A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim
C51 \\sim C52 \\sim C43A \\sim C44A \\sim C45A \\sim C46A \\sim C47A \\sim C48A
\\sim C49A \\sim C50A \\sim C51A \\sim C52A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim
C40 \\sim C41 \\sim C32A \\sim C38A \\sim C39A \\sim C40A \\sim C41A \\sim C34A
\\sim C35A \\sim C36A \\sim C33A \\sim C37A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C24 \\sim C25 \\sim C26 \\sim C27 \\sim C26A \\sim C25A \\sim C27A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O3 \\sim C57 \\sim C58 \\sim O3A \\sim C58A \\sim C57A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
O4 \\sim C59 \\sim C60 \\sim C60A \\sim O4A \\sim C59A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
O1 \\sim O2 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim O1A \\sim O2A \\sim
C53A \\sim C54A \\sim C55A \\sim C56A: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.02 within 2A
Uanis(C53A) = Uanis(C53)
4. Rigid body (RIGU) restrains
 O1, O2, C53, C54, C55, C56, O1A, O2A, C53A, C54A, C55A, C56A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 1*[Sof(O1)+Sof(O2)+Sof(C53)+Sof(H53A)+Sof(H53B)+Sof(H53C)+Sof(C54)+Sof(H54A)+
 Sof(H54B)+Sof(C55)+Sof(H55A)+Sof(H55B)+Sof(C56)+Sof(H56A)+Sof(H56B)+Sof(H56C)]+
 1*[Sof(O1A)+Sof(O2A)+Sof(C53A)+Sof(H53D)+Sof(H53E)+Sof(H53F)+Sof(C54A)+
 Sof(H54C)+Sof(H54D)+Sof(C55A)+Sof(H55C)+Sof(H55D)+Sof(C56A)+Sof(H56D)+
 Sof(H56E)+Sof(H56F)]=0.5 with esd of 0
 Sof(C43A)=Sof(C44A)=Sof(H44A)=Sof(C45A)=Sof(H45A)=Sof(C46A)=Sof(C47A)=
 Sof(H47A)=Sof(C48A)=Sof(H48A)=Sof(C49A)=Sof(C50A)=Sof(H50D)=Sof(H50E)=
 Sof(H50F)=Sof(C51A)=Sof(H51D)=Sof(H51E)=Sof(H51F)=Sof(C52A)=Sof(H52D)=
 Sof(H52E)=Sof(H52F)=1-FVAR(1)
 Sof(C43)=Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45)=Sof(C46)=Sof(C47)=Sof(H47)=
 Sof(C48)=Sof(H48)=Sof(C49)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(C51)=
 Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=FVAR(1)
 Sof(C32A)=Sof(C38A)=Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(C40A)=
 Sof(H40D)=Sof(H40E)=Sof(H40F)=Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=
 Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(C36A)=Sof(H36A)=Sof(C33A)=Sof(H33A)=
 Sof(C37A)=Sof(H37A)=1-FVAR(2)
 Sof(C32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(C36)=Sof(H36)=
 Sof(C37)=Sof(H37)=Sof(C38)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C40)=
 Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=FVAR(2)
 Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=
 Sof(H25F)=Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=1-FVAR(3)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=FVAR(3)
 Sof(O3A)=Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)=Sof(C57A)=Sof(H57C)=
 Sof(H57D)=1-FVAR(4)
 Sof(O3)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=
 FVAR(4)
 Sof(C60A)=Sof(H60A)=Sof(H60B)=Sof(O4A)=Sof(C59A)=Sof(H59A)=Sof(H59B)=
 Sof(H59C)=1-FVAR(5)
 Sof(O4)=Sof(C59)=Sof(H59D)=Sof(H59E)=Sof(H59F)=Sof(C60)=Sof(H60C)=Sof(H60D)=
 FVAR(5)
 Sof(O1)=Sof(O2)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C54)=Sof(H54A)=
 Sof(H54B)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=
 FVAR(6)
 Sof(O1A)=Sof(O2A)=Sof(C53A)=Sof(H53D)=Sof(H53E)=Sof(H53F)=Sof(C54A)=Sof(H54C)=
 Sof(H54D)=Sof(C55A)=Sof(H55C)=Sof(H55D)=Sof(C56A)=Sof(H56D)=Sof(H56E)=
 Sof(H56F)=FVAR(7)
6.a Secondary CH2 refined with riding coordinates:
 C54(H54A,H54B), C55(H55A,H55B), C57(H57A,H57B), C60(H60C,H60D), C57A(H57C,
 H57D), C60A(H60A,H60B), C54A(H54C,H54D), C55A(H55C,H55D)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C12(H12), C13(H13), C15(H15), C18(H18), C20(H20), C33(H33),
 C34(H34), C36(H36), C37(H37), C44(H44), C45(H45), C47(H47), C48(H48),
 C44A(H44A), C45A(H45A), C47A(H47A), C48A(H48A), C34A(H34A), C36A(H36A),
 C33A(H33A), C37A(H37A)
6.c Fitted hexagon refined as free rotating group:
 C43(C44,C45,C46,C47,C48), C43A(C44A,C45A,C46A,C47A,C48A)
6.d Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C56(H56A,H56B,H56C), C58(H58A,H58B,H58C), C59(H59D,H59E,
 H59F), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,
 H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C39(H39A,H39B,H39C),
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C50(H50A,H50B,H50C), C51(H51A,H51B,
 H51C), C52(H52A,H52B,H52C), C50A(H50D,H50E,H50F), C51A(H51D,H51E,H51F),
 C52A(H52D,H52E,H52F), C39A(H39D,H39E,H39F), C40A(H40D,H40E,H40F), C41A(H41D,
 H41E,H41F), C26A(H26D,H26E,H26F), C25A(H25D,H25E,H25F), C27A(H27D,H27E,H27F),
 C58A(H58D,H58E,H58F), C59A(H59A,H59B,H59C), C53A(H53D,H53E,H53F), C56A(H56D,
 H56E,H56F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.500000 1.05184(6) 0.51464(4) 0.0636(3) Uani 1 2 d DS T P . .
O1 O 0.5300(2) 1.1769(4) 0.5758(2) 0.0565(11) Uani 0.307(3) 1 d D U P A -1
O2 O 0.5829(3) 1.1936(5) 0.5108(2) 0.0541(9) Uani 0.307(3) 1 d D U P A -1
O3 O 0.44575(18) 0.9088(5) 0.5584(2) 0.0648(17) Uani 0.583(14) 1 d D U P A 1
O4 O 0.4482(4) 0.9166(8) 0.4619(4) 0.099(2) Uani 0.60(3) 1 d D U P A 1
C53 C 0.5151(4) 1.1566(7) 0.6124(3) 0.065(2) Uani 0.307(3) 1 d D U P A -1
H53A H 0.492398 1.093773 0.612872 0.097 Uiso 0.307(3) 1 calc R U P A -1
H53B H 0.497599 1.220657 0.622205 0.097 Uiso 0.307(3) 1 calc R U P A -1
H53C H 0.544695 1.141253 0.627604 0.097 Uiso 0.307(3) 1 calc R U P A -1
C54 C 0.5716(3) 1.2507(6) 0.5736(3) 0.0542(10) Uani 0.307(3) 1 d D U P A -1
H54A H 0.602808 1.214621 0.582107 0.065 Uiso 0.307(3) 1 calc R U P A -1
H54B H 0.565500 1.315378 0.589311 0.065 Uiso 0.307(3) 1 calc R U P A -1
C55 C 0.5762(3) 1.2831(6) 0.5341(3) 0.0538(9) Uani 0.307(3) 1 d D U P A -1
H55A H 0.545554 1.322892 0.526530 0.065 Uiso 0.307(3) 1 calc R U P A -1
H55B H 0.605149 1.333035 0.531280 0.065 Uiso 0.307(3) 1 calc R U P A -1
C56 C 0.5894(6) 1.2376(9) 0.4742(4) 0.079(3) Uani 0.307(3) 1 d D U P A -1
H56A H 0.583792 1.180283 0.455809 0.119 Uiso 0.307(3) 1 calc R U P A -1
H56B H 0.623671 1.265941 0.471661 0.119 Uiso 0.307(3) 1 calc R U P A -1
H56C H 0.565296 1.296762 0.470265 0.119 Uiso 0.307(3) 1 calc R U P A -1
C57 C 0.4706(4) 0.8488(9) 0.5871(3) 0.066(2) Uani 0.583(14) 1 d D U P A 1
H57A H 0.459152 0.772231 0.585646 0.079 Uiso 0.583(14) 1 calc R U P A 1
H57B H 0.459152 0.878004 0.611237 0.079 Uiso 0.583(14) 1 calc R U P A 1
C58 C 0.3963(5) 0.9407(18) 0.5653(7) 0.092(5) Uani 0.583(14) 1 d D U P A 1
H58A H 0.396098 1.014037 0.576078 0.138 Uiso 0.583(14) 1 calc R U P A 1
H58B H 0.380732 0.889605 0.582762 0.138 Uiso 0.583(14) 1 calc R U P A 1
H58C H 0.377260 0.940983 0.542083 0.138 Uiso 0.583(14) 1 calc R U P A 1
C59 C 0.3955(5) 0.9127(17) 0.4628(6) 0.111(5) Uani 0.60(3) 1 d D U P A 1
H59D H 0.381865 0.962558 0.444148 0.167 Uiso 0.60(3) 1 calc R U P A 1
H59E H 0.383638 0.934592 0.487448 0.167 Uiso 0.60(3) 1 calc R U P A 1
H59F H 0.384198 0.838425 0.457523 0.167 Uiso 0.60(3) 1 calc R U P A 1
C60 C 0.4708(4) 0.8281(11) 0.4516(5) 0.101(3) Uani 0.60(3) 1 d D U P A 1
H60C H 0.459416 0.810433 0.426192 0.122 Uiso 0.60(3) 1 calc R U P A 1
H60D H 0.459416 0.768304 0.467966 0.122 Uiso 0.60(3) 1 calc R U P A 1
C1 C 0.44628(11) 0.4227(2) 0.35948(6) 0.0438(5) Uani 1 1 d D . . . .
C2 C 0.47308(10) 0.46566(19) 0.38952(6) 0.0405(5) Uani 1 1 d . . . . .
C3 C 0.45536(9) 0.50852(18) 0.42527(5) 0.0381(4) Uani 1 1 d . . . . .
C4 C 0.41008(9) 0.5181(2) 0.44518(6) 0.0401(4) Uani 1 1 d . . . . .
H4 H 0.379037 0.507578 0.432696 0.048 Uiso 1 1 calc R U . . .
C5 C 0.41002(8) 0.54298(18) 0.48321(6) 0.0374(4) Uani 1 1 d . . . . .
H5 H 0.378844 0.547286 0.495944 0.045 Uiso 1 1 calc R U . . .
C6 C 0.45508(8) 0.56182(16) 0.50314(5) 0.0325(3) Uani 1 1 d . . . . .
C7 C 0.500000 0.5574(2) 0.48212(7) 0.0335(5) Uani 1 2 d S T P . .
C8 C 0.500000 0.5317(2) 0.44505(7) 0.0355(5) Uani 1 2 d S T P . .
C9 C 0.47276(7) 0.56674(15) 0.54160(5) 0.0307(3) Uani 1 1 d . . . . .
C10 C 0.44643(7) 0.55588(15) 0.57551(5) 0.0306(3) Uani 1 1 d . . . . .
C11 C 0.39300(7) 0.57870(16) 0.57951(5) 0.0322(3) Uani 1 1 d . . . . .
C12 C 0.36811(8) 0.65116(18) 0.55524(6) 0.0361(4) Uani 1 1 d . . . . .
H12 H 0.386448 0.683767 0.535568 0.043 Uiso 1 1 calc R U . . .
C13 C 0.31803(9) 0.67564(19) 0.55939(6) 0.0400(4) Uani 1 1 d . . . . .
H13 H 0.302462 0.725072 0.542712 0.048 Uiso 1 1 calc R U . . .
C14 C 0.28942(8) 0.6282(2) 0.58815(6) 0.0405(4) Uani 1 1 d . . . . .
C15 C 0.31426(8) 0.56069(18) 0.61279(6) 0.0380(4) Uani 1 1 d . . . . .
H15 H 0.295685 0.528788 0.632476 0.046 Uiso 1 1 calc R U . . .
C16 C 0.36594(7) 0.53723(16) 0.60993(5) 0.0335(3) Uani 1 1 d . . . . .
C17 C 0.39265(7) 0.47791(17) 0.63891(5) 0.0338(3) Uani 1 1 d . . . . .
C18 C 0.36725(9) 0.4254(2) 0.66761(6) 0.0390(4) Uani 1 1 d . . . . .
H18 H 0.331586 0.423468 0.667198 0.047 Uiso 1 1 calc R U . . .
C19 C 0.39277(9) 0.3753(2) 0.69708(6) 0.0400(4) Uani 1 1 d . . . . .
C20 C 0.44496(9) 0.37954(19) 0.69709(6) 0.0373(4) Uani 1 1 d . . . . .
H20 H 0.462672 0.347208 0.717120 0.045 Uiso 1 1 calc R U . . .
C21 C 0.47250(7) 0.42977(17) 0.66863(5) 0.0329(4) Uani 1 1 d . . . . .
C22 C 0.44615(7) 0.47811(17) 0.63858(5) 0.0325(3) Uani 1 1 d . . . . .
C23 C 0.47315(7) 0.52014(16) 0.60715(5) 0.0307(3) Uani 1 1 d . . . . .
C24 C 0.36261(10) 0.3156(2) 0.72712(7) 0.0488(5) Uani 1 1 d D U . . .
C25 C 0.39551(14) 0.2797(4) 0.75954(9) 0.0612(10) Uani 0.861(6) 1 d D U P B 1
H25A H 0.417834 0.220834 0.751456 0.092 Uiso 0.861(6) 1 calc R U P B 1
H25B H 0.374149 0.253620 0.779806 0.092 Uiso 0.861(6) 1 calc R U P B 1
H25C H 0.415660 0.341442 0.768167 0.092 Uiso 0.861(6) 1 calc R U P B 1
C26 C 0.32221(14) 0.3938(3) 0.74352(9) 0.0584(9) Uani 0.861(6) 1 d D U P B 1
H26A H 0.338785 0.457167 0.754601 0.088 Uiso 0.861(6) 1 calc R U P B 1
H26B H 0.302831 0.355397 0.762563 0.088 Uiso 0.861(6) 1 calc R U P B 1
H26C H 0.299611 0.417933 0.723724 0.088 Uiso 0.861(6) 1 calc R U P B 1
C27 C 0.33647(16) 0.2185(3) 0.70914(10) 0.0597(9) Uani 0.861(6) 1 d D U P B 1
H27A H 0.313351 0.244464 0.689932 0.090 Uiso 0.861(6) 1 calc R U P B 1
H27B H 0.317603 0.178236 0.728000 0.090 Uiso 0.861(6) 1 calc R U P B 1
H27C H 0.361655 0.170557 0.697935 0.090 Uiso 0.861(6) 1 calc R U P B 1
C28 C 0.23347(9) 0.6541(2) 0.59093(8) 0.0473(5) Uani 1 1 d . . . . .
C29 C 0.20740(10) 0.5894(3) 0.62150(9) 0.0546(6) Uani 1 1 d . . . . .
H29A H 0.209729 0.511445 0.616000 0.082 Uiso 1 1 calc R U . . .
H29B H 0.171986 0.610855 0.622830 0.082 Uiso 1 1 calc R U . . .
H29C H 0.223734 0.604455 0.645293 0.082 Uiso 1 1 calc R U . . .
C30 C 0.22720(11) 0.7769(3) 0.59902(10) 0.0562(6) Uani 1 1 d . . . . .
H30A H 0.243313 0.794608 0.622687 0.084 Uiso 1 1 calc R U . . .
H30B H 0.191372 0.794836 0.600361 0.084 Uiso 1 1 calc R U . . .
H30C H 0.242937 0.819269 0.579136 0.084 Uiso 1 1 calc R U . . .
C31 C 0.20780(11) 0.6264(3) 0.55412(10) 0.0621(8) Uani 1 1 d . . . . .
H31A H 0.221347 0.673035 0.534473 0.093 Uiso 1 1 calc R U . . .
H31B H 0.171551 0.638596 0.556379 0.093 Uiso 1 1 calc R U . . .
H31C H 0.214080 0.549901 0.547953 0.093 Uiso 1 1 calc R U . . .
C32 C 0.3911(2) 0.4327(7) 0.3579(3) 0.0456(13) Uani 0.724(7) 1 d D U P C 1
C33 C 0.3619(2) 0.3397(4) 0.35683(18) 0.0620(11) Uani 0.724(7) 1 d D U P C 1
H33 H 0.377011 0.269997 0.359258 0.074 Uiso 0.724(7) 1 calc R U P C 1
C34 C 0.3101(2) 0.3486(4) 0.3522(2) 0.0719(14) Uani 0.724(7) 1 d D U P C 1
H34 H 0.290110 0.284617 0.353385 0.086 Uiso 0.724(7) 1 calc R U P C 1
C35 C 0.2867(2) 0.4485(5) 0.34585(15) 0.0561(12) Uani 0.724(7) 1 d D U P C 1
C36 C 0.3179(2) 0.5406(4) 0.34710(16) 0.0540(11) Uani 0.724(7) 1 d D U P C 1
H36 H 0.303466 0.610835 0.344202 0.065 Uiso 0.724(7) 1 calc R U P C 1
C37 C 0.3692(2) 0.5314(4) 0.35245(15) 0.0499(10) Uani 0.724(7) 1 d D U P C 1
H37 H 0.389452 0.595071 0.352317 0.060 Uiso 0.724(7) 1 calc R U P C 1
C38 C 0.2303(2) 0.4538(5) 0.33538(19) 0.0681(13) Uani 0.724(7) 1 d D U P C 1
C39 C 0.1982(3) 0.3676(8) 0.3566(2) 0.098(2) Uani 0.724(7) 1 d D U P C 1
H39A H 0.214267 0.296058 0.354633 0.147 Uiso 0.724(7) 1 calc R U P C 1
H39B H 0.164503 0.364236 0.345667 0.147 Uiso 0.724(7) 1 calc R U P C 1
H39C H 0.195594 0.388412 0.382724 0.147 Uiso 0.724(7) 1 calc R U P C 1
C40 C 0.2092(3) 0.5662(6) 0.3390(3) 0.104(3) Uani 0.724(7) 1 d D U P C 1
H40A H 0.212406 0.590725 0.364685 0.157 Uiso 0.724(7) 1 calc R U P C 1
H40B H 0.173698 0.565597 0.331847 0.157 Uiso 0.724(7) 1 calc R U P C 1
H40C H 0.227757 0.615780 0.322659 0.157 Uiso 0.724(7) 1 calc R U P C 1
C41 C 0.2259(3) 0.4209(8) 0.29468(18) 0.091(2) Uani 0.724(7) 1 d D U P C 1
H41A H 0.253153 0.454510 0.280489 0.136 Uiso 0.724(7) 1 calc R U P C 1
H41B H 0.193477 0.445623 0.284877 0.136 Uiso 0.724(7) 1 calc R U P C 1
H41C H 0.228089 0.341504 0.292553 0.136 Uiso 0.724(7) 1 calc R U P C 1
C42 C 0.47356(12) 0.3763(2) 0.32986(6) 0.0473(5) Uani 1 1 d D . . . .
C43 C 0.4413(2) 0.3291(4) 0.29742(14) 0.0508(16) Uani 0.599(7) 1 d DG U P D 1
C44 C 0.4163(3) 0.2300(4) 0.30025(9) 0.0659(15) Uani 0.599(7) 1 d DG U P D 1
H44 H 0.417901 0.189503 0.322646 0.079 Uiso 0.599(7) 1 calc R U P D 1
C45 C 0.3891(2) 0.1902(4) 0.27030(11) 0.0659(15) Uani 0.599(7) 1 d DG U P D 1
H45 H 0.372049 0.122490 0.272237 0.079 Uiso 0.599(7) 1 calc R U P D 1
C46 C 0.3868(2) 0.2495(4) 0.23753(10) 0.0521(12) Uani 0.599(7) 1 d DG U P D 1
C47 C 0.4117(3) 0.3486(4) 0.23470(14) 0.0502(16) Uani 0.599(7) 1 d DG U P D 1
H47 H 0.410139 0.389106 0.212307 0.060 Uiso 0.599(7) 1 calc R U P D 1
C48 C 0.4390(3) 0.3884(4) 0.26465(18) 0.0432(14) Uani 0.599(7) 1 d DG U P D 1
H48 H 0.455992 0.456120 0.262715 0.052 Uiso 0.599(7) 1 calc R U P D 1
C49 C 0.3542(3) 0.2123(5) 0.20444(16) 0.0570(14) Uani 0.599(7) 1 d D U P D 1
C50 C 0.3456(7) 0.0839(9) 0.2078(3) 0.102(4) Uani 0.599(7) 1 d D U P D 1
H50A H 0.378154 0.046871 0.208418 0.154 Uiso 0.599(7) 1 calc R U P D 1
H50B H 0.326230 0.058244 0.186408 0.154 Uiso 0.599(7) 1 calc R U P D 1
H50C H 0.327046 0.067981 0.230634 0.154 Uiso 0.599(7) 1 calc R U P D 1
C51 C 0.3110(2) 0.2864(7) 0.20021(15) 0.0745(19) Uani 0.599(7) 1 d D U P D 1
H51A H 0.290494 0.284557 0.222778 0.112 Uiso 0.599(7) 1 calc R U P D 1
H51B H 0.290553 0.263155 0.179027 0.112 Uiso 0.599(7) 1 calc R U P D 1
H51C H 0.323094 0.360702 0.196005 0.112 Uiso 0.599(7) 1 calc R U P D 1
C52 C 0.3886(4) 0.2109(6) 0.16859(15) 0.069(2) Uani 0.599(7) 1 d D U P D 1
H52A H 0.399413 0.285293 0.162797 0.103 Uiso 0.599(7) 1 calc R U P D 1
H52B H 0.369604 0.181256 0.147653 0.103 Uiso 0.599(7) 1 calc R U P D 1
H52C H 0.418214 0.165345 0.173176 0.103 Uiso 0.599(7) 1 calc R U P D 1
C43A C 0.4501(3) 0.3276(5) 0.2966(2) 0.0414(18) Uani 0.401(7) 1 d DG U P D 2
C44A C 0.4444(3) 0.2152(4) 0.29490(13) 0.0484(15) Uani 0.401(7) 1 d DG U P D 2
H44A H 0.457455 0.170637 0.314131 0.058 Uiso 0.401(7) 1 calc R U P D 2
C45A C 0.4196(3) 0.1681(4) 0.26505(15) 0.0569(17) Uani 0.401(7) 1 d DG U P D 2
H45A H 0.415660 0.091324 0.263870 0.068 Uiso 0.401(7) 1 calc R U P D 2
C46A C 0.4004(3) 0.2334(6) 0.23691(17) 0.063(2) Uani 0.401(7) 1 d DG U P D 2
C47A C 0.4062(4) 0.3458(6) 0.2386(2) 0.0472(19) Uani 0.401(7) 1 d DG U P D 2
H47A H 0.393089 0.390393 0.219406 0.057 Uiso 0.401(7) 1 calc R U P D 2
C48A C 0.4310(4) 0.3929(4) 0.2685(3) 0.044(2) Uani 0.401(7) 1 d DG U P D 2
H48A H 0.434882 0.469708 0.269666 0.053 Uiso 0.401(7) 1 calc R U P D 2
C49A C 0.3704(6) 0.1740(11) 0.2042(3) 0.078(3) Uani 0.401(7) 1 d D U P D 2
C50A C 0.4064(8) 0.0784(14) 0.1872(5) 0.116(5) Uani 0.401(7) 1 d D U P D 2
H50D H 0.391007 0.007137 0.191645 0.174 Uiso 0.401(7) 1 calc R U P D 2
H50E H 0.439410 0.081174 0.199170 0.174 Uiso 0.401(7) 1 calc R U P D 2
H50F H 0.410404 0.089598 0.160428 0.174 Uiso 0.401(7) 1 calc R U P D 2
C51A C 0.3252(4) 0.1064(10) 0.2141(4) 0.063(2) Uani 0.401(7) 1 d D U P D 2
H51D H 0.305937 0.143092 0.233542 0.095 Uiso 0.401(7) 1 calc R U P D 2
H51E H 0.336143 0.034812 0.222958 0.095 Uiso 0.401(7) 1 calc R U P D 2
H51F H 0.304005 0.097154 0.192061 0.095 Uiso 0.401(7) 1 calc R U P D 2
C52A C 0.3724(10) 0.2422(15) 0.1690(5) 0.108(5) Uani 0.401(7) 1 d D U P D 2
H52D H 0.351236 0.208403 0.149929 0.163 Uiso 0.401(7) 1 calc R U P D 2
H52E H 0.407080 0.246298 0.160079 0.163 Uiso 0.401(7) 1 calc R U P D 2
H52F H 0.359972 0.315715 0.174247 0.163 Uiso 0.401(7) 1 calc R U P D 2
C32A C 0.3881(6) 0.420(2) 0.3567(11) 0.051(3) Uani 0.276(7) 1 d D U P C 2
C38A C 0.2210(6) 0.4260(16) 0.3535(6) 0.086(3) Uani 0.276(7) 1 d D U P C 2
C39A C 0.2006(9) 0.332(3) 0.3816(9) 0.131(7) Uani 0.276(7) 1 d D U P C 2
H39D H 0.213540 0.345721 0.406599 0.197 Uiso 0.276(7) 1 calc R U P C 2
H39E H 0.212193 0.260569 0.373042 0.197 Uiso 0.276(7) 1 calc R U P C 2
H39F H 0.163807 0.333211 0.382053 0.197 Uiso 0.276(7) 1 calc R U P C 2
C40A C 0.1991(6) 0.5287(15) 0.3684(7) 0.089(4) Uani 0.276(7) 1 d D U P C 2
H40D H 0.163365 0.532151 0.362130 0.133 Uiso 0.276(7) 1 calc R U P C 2
H40E H 0.216573 0.591244 0.357516 0.133 Uiso 0.276(7) 1 calc R U P C 2
H40F H 0.203075 0.530238 0.395422 0.133 Uiso 0.276(7) 1 calc R U P C 2
C41A C 0.2075(7) 0.378(2) 0.3183(6) 0.104(5) Uani 0.276(7) 1 d D U P C 2
H41D H 0.176612 0.335776 0.321224 0.155 Uiso 0.276(7) 1 calc R U P C 2
H41E H 0.234649 0.330912 0.309792 0.155 Uiso 0.276(7) 1 calc R U P C 2
H41F H 0.201909 0.436451 0.300143 0.155 Uiso 0.276(7) 1 calc R U P C 2
C34A C 0.3038(5) 0.3519(11) 0.3750(5) 0.067(2) Uani 0.276(7) 1 d D U P C 2
H34A H 0.284905 0.298624 0.387979 0.080 Uiso 0.276(7) 1 calc R U P C 2
C35A C 0.2791(6) 0.4281(15) 0.3555(6) 0.066(3) Uani 0.276(7) 1 d D U P C 2
C36A C 0.3079(6) 0.5121(14) 0.3416(5) 0.059(3) Uani 0.276(7) 1 d D U P C 2
H36A H 0.291887 0.574068 0.331113 0.071 Uiso 0.276(7) 1 calc R U P C 2
C33A C 0.3561(4) 0.3479(9) 0.3768(4) 0.056(2) Uani 0.276(7) 1 d D U P C 2
H33A H 0.371222 0.294349 0.392162 0.067 Uiso 0.276(7) 1 calc R U P C 2
C37A C 0.3601(5) 0.5070(12) 0.3426(4) 0.055(2) Uani 0.276(7) 1 d D U P C 2
H37A H 0.378191 0.567472 0.333002 0.066 Uiso 0.276(7) 1 calc R U P C 2
C26A C 0.3068(6) 0.3084(19) 0.7202(6) 0.060(5) Uani 0.139(6) 1 d D U P B 2
H26D H 0.291250 0.379390 0.725092 0.091 Uiso 0.139(6) 1 calc R U P B 2
H26E H 0.292059 0.253681 0.736748 0.091 Uiso 0.139(6) 1 calc R U P B 2
H26F H 0.300717 0.287587 0.694401 0.091 Uiso 0.139(6) 1 calc R U P B 2
C25A C 0.3758(9) 0.3476(19) 0.7645(4) 0.062(5) Uani 0.139(6) 1 d D U P B 2
H25D H 0.404133 0.398508 0.763729 0.093 Uiso 0.139(6) 1 calc R U P B 2
H25E H 0.385322 0.282929 0.778789 0.093 Uiso 0.139(6) 1 calc R U P B 2
H25F H 0.346926 0.382912 0.776274 0.093 Uiso 0.139(6) 1 calc R U P B 2
C27A C 0.3813(8) 0.1895(14) 0.7222(5) 0.060(5) Uani 0.139(6) 1 d D U P B 2
H27D H 0.366049 0.158325 0.699832 0.090 Uiso 0.139(6) 1 calc R U P B 2
H27E H 0.371033 0.146881 0.743861 0.090 Uiso 0.139(6) 1 calc R U P B 2
H27F H 0.417953 0.187634 0.719856 0.090 Uiso 0.139(6) 1 calc R U P B 2
O3A O 0.4539(3) 0.9467(6) 0.5752(3) 0.071(2) Uani 0.417(14) 1 d D U P A 2
C58A C 0.4015(6) 0.938(2) 0.5739(8) 0.070(4) Uani 0.417(14) 1 d D U P A 2
H58D H 0.391226 0.909178 0.549747 0.105 Uiso 0.417(14) 1 calc R U P A 2
H58E H 0.386492 1.010235 0.577528 0.105 Uiso 0.417(14) 1 calc R U P A 2
H58F H 0.389997 0.888976 0.593555 0.105 Uiso 0.417(14) 1 calc R U P A 2
C57A C 0.4769(5) 0.8386(10) 0.5765(5) 0.065(3) Uani 0.417(14) 1 d D U P A 2
H57C H 0.465105 0.800869 0.599146 0.079 Uiso 0.417(14) 1 calc R U P A 2
H57D H 0.465105 0.796065 0.554908 0.079 Uiso 0.417(14) 1 calc R U P A 2
C60A C 0.4741(8) 0.8151(13) 0.4645(7) 0.095(4) Uani 0.40(3) 1 d D U P A 2
H60A H 0.463799 0.799351 0.438670 0.114 Uiso 0.40(3) 1 calc R U P A 2
H60B H 0.463800 0.751385 0.479449 0.114 Uiso 0.40(3) 1 calc R U P A 2
O4A O 0.4466(6) 0.8951(11) 0.4754(6) 0.090(3) Uani 0.40(3) 1 d D U P A 2
C59A C 0.3941(8) 0.896(3) 0.4721(10) 0.115(7) Uani 0.40(3) 1 d D U P A 2
H59A H 0.382626 0.969796 0.466592 0.172 Uiso 0.40(3) 1 calc R U P A 2
H59B H 0.379058 0.871002 0.495392 0.172 Uiso 0.40(3) 1 calc R U P A 2
H59C H 0.384006 0.846824 0.451962 0.172 Uiso 0.40(3) 1 calc R U P A 2
O1A O 0.5754(4) 1.2073(8) 0.5225(4) 0.0537(9) Uani 0.193(3) 1 d D U P A -2
O2A O 0.5300(4) 1.1699(7) 0.4525(3) 0.0578(12) Uani 0.193(3) 1 d D U P A -2
C53A C 0.5761(7) 1.2692(13) 0.5559(6) 0.065(2) Uani 0.193(3) 1 d D U P A -2
H53D H 0.549511 1.324292 0.555038 0.097 Uiso 0.193(3) 1 calc R U P A -2
H53E H 0.608789 1.305101 0.558437 0.097 Uiso 0.193(3) 1 calc R U P A -2
H53F H 0.570539 1.220744 0.577042 0.097 Uiso 0.193(3) 1 calc R U P A -2
C54A C 0.5788(5) 1.2823(9) 0.4926(5) 0.0542(10) Uani 0.193(3) 1 d D U P A -2
H54C H 0.610691 1.323557 0.494305 0.065 Uiso 0.193(3) 1 calc R U P A -2
H54D H 0.550616 1.334775 0.493783 0.065 Uiso 0.193(3) 1 calc R U P A -2
C55A C 0.5769(5) 1.2205(10) 0.4572(5) 0.0556(10) Uani 0.193(3) 1 d D U P A -2
H55C H 0.583107 1.270825 0.436210 0.067 Uiso 0.193(3) 1 calc R U P A -2
H55D H 0.603713 1.164625 0.457042 0.067 Uiso 0.193(3) 1 calc R U P A -2
C56A C 0.5198(9) 1.1343(14) 0.4154(5) 0.079(4) Uani 0.193(3) 1 d D U P A -2
H56D H 0.546350 1.084332 0.407342 0.118 Uiso 0.193(3) 1 calc R U P A -2
H56E H 0.518819 1.197455 0.398865 0.118 Uiso 0.193(3) 1 calc R U P A -2
H56F H 0.487359 1.096709 0.414751 0.118 Uiso 0.193(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
K1 O1 2.806(7) . ?
K1 O2 2.814(6) . ?
K1 O3 2.768(5) . ?
K1 O3 2.768(5) 4_655 ?
K1 O4 2.877(10) 4_655 ?
K1 O4 2.877(10) . ?
K1 O3A 2.818(9) 4_655 ?
K1 O3A 2.818(9) . ?
K1 O4A 2.781(10) 4_655 ?
K1 O4A 2.781(10) . ?
K1 O1A 2.784(10) . ?
K1 O2A 2.786(11) . ?
O1 C53 1.399(13) . ?
O1 C54 1.432(9) . ?
O2 C55 1.395(10) . ?
O2 C56 1.437(14) . ?
O3 C57 1.433(10) . ?
O3 C58 1.398(12) . ?
O4 C59 1.405(12) . ?
O4 C60 1.297(11) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.485(14) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C57 1.565(19) 4_655 ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59D 0.9800 . ?
C59 H59E 0.9800 . ?
C59 H59F 0.9800 . ?
C60 C60 1.55(2) 4_655 ?
C60 H60C 0.9900 . ?
C60 H60D 0.9900 . ?
C1 C2 1.401(3) . ?
C1 C32 1.475(7) . ?
C1 C42 1.413(3) . ?
C1 C32A 1.553(17) . ?
C2 C2 1.433(5) 4_655 ?
C2 C3 1.471(3) . ?
C3 C4 1.408(3) . ?
C3 C8 1.415(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.406(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.417(3) . ?
C6 C7 1.417(2) . ?
C6 C9 1.467(3) . ?
C7 C8 1.374(4) . ?
C9 C9 1.450(4) 4_655 ?
C9 C10 1.416(3) . ?
C10 C11 1.457(3) . ?
C10 C23 1.415(2) . ?
C11 C12 1.414(3) . ?
C11 C16 1.408(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.375(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.413(3) . ?
C14 C15 1.384(3) . ?
C14 C28 1.526(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.409(3) . ?
C16 C17 1.459(3) . ?
C17 C18 1.395(3) . ?
C17 C22 1.424(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.404(3) . ?
C19 C20 1.390(3) . ?
C19 C24 1.535(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.404(3) . ?
C21 C21 1.464(4) 4_655 ?
C21 C22 1.421(3) . ?
C22 C23 1.438(2) . ?
C23 C23 1.430(4) 4_655 ?
C24 C25 1.527(4) . ?
C24 C26 1.558(5) . ?
C24 C27 1.526(5) . ?
C24 C26A 1.510(16) . ?
C24 C25A 1.448(17) . ?
C24 C27A 1.637(19) . ?
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 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.526(4) . ?
C28 C30 1.546(4) . ?
C28 C31 1.532(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.383(8) . ?
C32 C37 1.359(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.392(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.395(7) . ?
C35 C36 1.404(8) . ?
C35 C38 1.551(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.384(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.561(11) . ?
C38 C40 1.496(8) . ?
C38 C41 1.528(9) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C42 1.408(6) 4_655 ?
C42 C43 1.564(4) . ?
C42 C43A 1.478(6) . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C44 H44 0.9500 . ?
C44 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C46 1.3900 . ?
C46 C47 1.3900 . ?
C46 C49 1.545(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.3900 . ?
C48 H48 0.9500 . ?
C49 C50 1.598(13) . ?
C49 C51 1.475(11) . ?
C49 C52 1.586(9) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C43A C44A 1.3900 . ?
C43A C48A 1.3900 . ?
C44A H44A 0.9500 . ?
C44A C45A 1.3900 . ?
C45A H45A 0.9500 . ?
C45A C46A 1.3900 . ?
C46A C47A 1.3900 . ?
C46A C49A 1.601(11) . ?
C47A H47A 0.9500 . ?
C47A C48A 1.3900 . ?
C48A H48A 0.9500 . ?
C49A C50A 1.64(2) . ?
C49A C51A 1.505(17) . ?
C49A C52A 1.524(17) . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?
C51A H51D 0.9800 . ?
C51A H51E 0.9800 . ?
C51A H51F 0.9800 . ?
C52A H52D 0.9800 . ?
C52A H52E 0.9800 . ?
C52A H52F 0.9800 . ?
C32A C33A 1.43(2) . ?
C32A C37A 1.396(18) . ?
C38A C39A 1.63(3) . ?
C38A C40A 1.490(19) . ?
C38A C41A 1.44(2) . ?
C38A C35A 1.549(18) . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C34A H34A 0.9500 . ?
C34A C35A 1.341(19) . ?
C34A C33A 1.395(15) . ?
C35A C36A 1.380(19) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.393(17) . ?
C33A H33A 0.9500 . ?
C37A H37A 0.9500 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
O3A C58A 1.401(16) . ?
O3A C57A 1.464(12) . ?
C58A H58D 0.9800 . ?
C58A H58E 0.9800 . ?
C58A H58F 0.9800 . ?
C57A C57A 1.23(3) 4_655 ?
C57A H57C 0.9900 . ?
C57A H57D 0.9900 . ?
C60A C60A 1.38(4) 4_655 ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
C60A O4A 1.287(16) . ?
O4A C59A 1.403(18) . ?
C59A H59A 0.9800 . ?
C59A H59B 0.9800 . ?
C59A H59C 0.9800 . ?
O1A C53A 1.423(16) . ?
O1A C54A 1.421(17) . ?
O2A C55A 1.407(15) . ?
O2A C56A 1.43(2) . ?
C53A H53D 0.9800 . ?
C53A H53E 0.9800 . ?
C53A H53F 0.9800 . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?
C54A C55A 1.489(19) . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
C56A H56D 0.9800 . ?
C56A H56E 0.9800 . ?
C56A H56F 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 K1 O2 58.4(2) . . ?
O1 K1 O4 134.4(3) . 4_655 ?
O1 K1 O4 166.6(3) . . ?
O1 K1 O3A 61.1(3) . 4_655 ?
O2 K1 O4 87.1(3) . 4_655 ?
O2 K1 O4 134.5(3) . . ?
O2 K1 O3A 88.9(2) . 4_655 ?
O3 K1 O1 75.5(2) 4_655 . ?
O3 K1 O1 92.7(2) . . ?
O3 K1 O2 90.67(19) 4_655 . ?
O3 K1 O2 146.1(3) . . ?
O3 K1 O3 62.9(2) . 4_655 ?
O3 K1 O4 76.1(4) 4_655 4_655 ?
O3 K1 O4 105.1(3) . 4_655 ?
O3 K1 O4 76.1(4) . . ?
O3 K1 O4 105.1(3) 4_655 . ?
O3 K1 O3A 59.64(19) . 4_655 ?
O3 K1 O3A 16.32(16) 4_655 4_655 ?
O3 K1 O4A 96.8(4) . 4_655 ?
O3 K1 O4A 65.4(5) 4_655 4_655 ?
O4 K1 O4 57.2(4) 4_655 . ?
O3A K1 O3A 51.6(3) 4_655 . ?
O4A K1 O3A 107.5(4) 4_655 . ?
O4A K1 O3A 81.7(6) . . ?
O4A K1 O4A 61.5(7) 4_655 . ?
O4A K1 O1A 153.5(6) . . ?
O4A K1 O1A 99.1(4) 4_655 . ?
O4A K1 O2A 78.7(5) 4_655 . ?
O4A K1 O2A 95.5(5) . . ?
O1A K1 O3A 123.3(4) . . ?
O1A K1 O2A 61.2(4) . . ?
O2A K1 O3A 170.6(3) . . ?
C53 O1 K1 124.2(5) . . ?
C53 O1 C54 112.7(8) . . ?
C54 O1 K1 121.5(6) . . ?
C55 O2 K1 111.0(5) . . ?
C55 O2 C56 105.8(8) . . ?
C56 O2 K1 111.9(6) . . ?
C57 O3 K1 119.8(5) . . ?
C58 O3 K1 114.6(10) . . ?
C58 O3 C57 116.7(11) . . ?
C59 O4 K1 118.9(10) . . ?
C60 O4 K1 116.9(7) . . ?
C60 O4 C59 116.2(11) . . ?
O1 C53 H53A 109.5 . . ?
O1 C53 H53B 109.5 . . ?
O1 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O1 C54 H54A 110.4 . . ?
O1 C54 H54B 110.4 . . ?
O1 C54 C55 106.7(8) . . ?
H54A C54 H54B 108.6 . . ?
C55 C54 H54A 110.4 . . ?
C55 C54 H54B 110.4 . . ?
O2 C55 C54 112.2(7) . . ?
O2 C55 H55A 109.2 . . ?
O2 C55 H55B 109.2 . . ?
C54 C55 H55A 109.2 . . ?
C54 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
O2 C56 H56A 109.5 . . ?
O2 C56 H56B 109.5 . . ?
O2 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O3 C57 C57 117.5(4) . 4_655 ?
O3 C57 H57A 107.9 . . ?
O3 C57 H57B 107.9 . . ?
C57 C57 H57A 107.9 4_655 . ?
C57 C57 H57B 107.9 4_655 . ?
H57A C57 H57B 107.2 . . ?
O3 C58 H58A 109.5 . . ?
O3 C58 H58B 109.5 . . ?
O3 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O4 C59 H59D 109.5 . . ?
O4 C59 H59E 109.5 . . ?
O4 C59 H59F 109.5 . . ?
H59D C59 H59E 109.5 . . ?
H59D C59 H59F 109.5 . . ?
H59E C59 H59F 109.5 . . ?
O4 C60 C60 117.6(6) . 4_655 ?
O4 C60 H60C 107.9 . . ?
O4 C60 H60D 107.9 . . ?
C60 C60 H60C 107.9 4_655 . ?
C60 C60 H60D 107.9 4_655 . ?
H60C C60 H60D 107.2 . . ?
C2 C1 C32 120.4(5) . . ?
C2 C1 C42 118.4(3) . . ?
C2 C1 C32A 124.5(15) . . ?
C42 C1 C32 121.1(5) . . ?
C42 C1 C32A 117.1(15) . . ?
C1 C2 C2 120.62(15) . 4_655 ?
C1 C2 C3 130.5(2) . . ?
C2 C2 C3 108.70(14) 4_655 . ?
C4 C3 C2 138.7(2) . . ?
C4 C3 C8 116.41(19) . . ?
C8 C3 C2 104.2(2) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.1(2) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.0(2) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C9 139.30(19) . . ?
C7 C6 C5 115.89(18) . . ?
C7 C6 C9 103.71(17) . . ?
C6 C7 C6 115.1(2) . 4_655 ?
C8 C7 C6 121.98(12) . 4_655 ?
C8 C7 C6 121.98(12) . . ?
C3 C8 C3 114.2(3) 4_655 . ?
C7 C8 C3 122.48(13) . . ?
C7 C8 C3 122.48(13) . 4_655 ?
C9 C9 C6 108.72(11) 4_655 . ?
C10 C9 C6 130.89(18) . . ?
C10 C9 C9 119.67(11) . 4_655 ?
C9 C10 C11 123.41(17) . . ?
C23 C10 C9 118.52(17) . . ?
C23 C10 C11 118.06(16) . . ?
C12 C11 C10 121.16(17) . . ?
C16 C11 C10 120.48(18) . . ?
C16 C11 C12 118.08(18) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.65(19) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.8(2) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C28 119.2(2) . . ?
C15 C14 C13 117.47(19) . . ?
C15 C14 C28 123.3(2) . . ?
C14 C15 H15 118.6 . . ?
C14 C15 C16 122.8(2) . . ?
C16 C15 H15 118.6 . . ?
C11 C16 C15 118.86(19) . . ?
C11 C16 C17 119.31(17) . . ?
C15 C16 C17 121.69(18) . . ?
C18 C17 C16 121.77(19) . . ?
C18 C17 C22 119.45(19) . . ?
C22 C17 C16 118.72(17) . . ?
C17 C18 H18 119.0 . . ?
C17 C18 C19 122.0(2) . . ?
C19 C18 H18 119.0 . . ?
C18 C19 C24 119.4(2) . . ?
C20 C19 C18 117.86(19) . . ?
C20 C19 C24 122.7(2) . . ?
C19 C20 H20 118.7 . . ?
C19 C20 C21 122.55(19) . . ?
C21 C20 H20 118.7 . . ?
C20 C21 C21 121.48(12) . 4_655 ?
C20 C21 C22 118.91(18) . . ?
C22 C21 C21 119.57(11) . 4_655 ?
C17 C22 C23 120.45(17) . . ?
C21 C22 C17 119.11(17) . . ?
C21 C22 C23 120.31(17) . . ?
C10 C23 C22 119.76(17) . . ?
C10 C23 C23 120.17(11) . 4_655 ?
C23 C23 C22 119.98(11) 4_655 . ?
C19 C24 C26 109.6(2) . . ?
C19 C24 C27A 102.5(7) . . ?
C25 C24 C19 112.3(2) . . ?
C25 C24 C26 106.5(3) . . ?
C27 C24 C19 108.1(2) . . ?
C27 C24 C25 111.2(3) . . ?
C27 C24 C26 109.1(3) . . ?
C26A C24 C19 115.3(8) . . ?
C26A C24 C27A 103.0(10) . . ?
C25A C24 C19 113.7(9) . . ?
C25A C24 C26A 114.1(11) . . ?
C25A C24 C27A 106.5(10) . . ?
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 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C14 C28 C30 108.7(2) . . ?
C14 C28 C31 109.4(2) . . ?
C29 C28 C14 112.5(2) . . ?
C29 C28 C30 108.8(2) . . ?
C29 C28 C31 108.0(2) . . ?
C31 C28 C30 109.4(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C1 119.5(6) . . ?
C37 C32 C1 120.5(6) . . ?
C37 C32 C33 119.4(6) . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.7(5) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 119.0 . . ?
C33 C34 C35 122.0(5) . . ?
C35 C34 H34 119.0 . . ?
C34 C35 C36 116.1(5) . . ?
C34 C35 C38 120.6(5) . . ?
C36 C35 C38 123.1(5) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 C35 121.4(4) . . ?
C37 C36 H36 119.3 . . ?
C32 C37 C36 121.1(5) . . ?
C32 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C35 C38 C39 112.5(5) . . ?
C40 C38 C35 112.4(5) . . ?
C40 C38 C39 112.2(7) . . ?
C40 C38 C41 107.3(6) . . ?
C41 C38 C35 107.4(5) . . ?
C41 C38 C39 104.4(6) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C1 C42 C43 115.7(3) . . ?
C1 C42 C43A 124.0(4) . . ?
C42 C42 C1 120.94(16) 4_655 . ?
C42 C42 C43 123.4(3) 4_655 . ?
C42 C42 C43A 115.0(4) 4_655 . ?
C44 C43 C42 122.1(3) . . ?
C44 C43 C48 120.0 . . ?
C48 C43 C42 117.8(3) . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C47 120.0 . . ?
C45 C46 C49 121.8(4) . . ?
C47 C46 C49 118.1(4) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47 120.0 . . ?
C43 C48 H48 120.0 . . ?
C47 C48 C43 120.0 . . ?
C47 C48 H48 120.0 . . ?
C46 C49 C50 108.3(6) . . ?
C46 C49 C52 107.9(6) . . ?
C51 C49 C46 109.6(5) . . ?
C51 C49 C50 120.3(8) . . ?
C51 C49 C52 111.9(5) . . ?
C52 C49 C50 97.7(8) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C44A C43A C42 118.9(5) . . ?
C44A C43A C48A 120.0 . . ?
C48A C43A C42 120.9(5) . . ?
C43A C44A H44A 120.0 . . ?
C43A C44A C45A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C46A C45A C44A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
C45A C46A C47A 120.0 . . ?
C45A C46A C49A 117.2(6) . . ?
C47A C46A C49A 122.7(6) . . ?
C46A C47A H47A 120.0 . . ?
C46A C47A C48A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
C43A C48A H48A 120.0 . . ?
C47A C48A C43A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C46A C49A C50A 108.2(11) . . ?
C51A C49A C46A 118.5(10) . . ?
C51A C49A C50A 99.3(11) . . ?
C51A C49A C52A 121.8(14) . . ?
C52A C49A C46A 110.3(10) . . ?
C52A C49A C50A 93.5(13) . . ?
C49A C50A H50D 109.5 . . ?
C49A C50A H50E 109.5 . . ?
C49A C50A H50F 109.5 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
C49A C51A H51D 109.5 . . ?
C49A C51A H51E 109.5 . . ?
C49A C51A H51F 109.5 . . ?
H51D C51A H51E 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
C49A C52A H52D 109.5 . . ?
C49A C52A H52E 109.5 . . ?
C49A C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C33A C32A C1 125.0(15) . . ?
C37A C32A C1 122.7(14) . . ?
C37A C32A C33A 110.0(14) . . ?
C40A C38A C39A 104.2(19) . . ?
C40A C38A C35A 111.1(14) . . ?
C41A C38A C39A 100.2(19) . . ?
C41A C38A C40A 124.2(18) . . ?
C41A C38A C35A 107.4(16) . . ?
C35A C38A C39A 108.4(16) . . ?
C38A C39A H39D 109.5 . . ?
C38A C39A H39E 109.5 . . ?
C38A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C38A C40A H40D 109.5 . . ?
C38A C40A H40E 109.5 . . ?
C38A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C38A C41A H41D 109.5 . . ?
C38A C41A H41E 109.5 . . ?
C38A C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C35A C34A H34A 118.7 . . ?
C35A C34A C33A 122.6(13) . . ?
C33A C34A H34A 118.7 . . ?
C34A C35A C38A 120.1(15) . . ?
C34A C35A C36A 116.2(13) . . ?
C36A C35A C38A 123.3(15) . . ?
C35A C36A H36A 119.7 . . ?
C35A C36A C37A 120.7(14) . . ?
C37A C36A H36A 119.7 . . ?
C32A C33A H33A 118.4 . . ?
C34A C33A C32A 123.3(13) . . ?
C34A C33A H33A 118.4 . . ?
C32A C37A H37A 117.4 . . ?
C36A C37A C32A 125.2(14) . . ?
C36A C37A H37A 117.4 . . ?
C24 C26A H26D 109.5 . . ?
C24 C26A H26E 109.5 . . ?
C24 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C24 C25A H25D 109.5 . . ?
C24 C25A H25E 109.5 . . ?
C24 C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C24 C27A H27D 109.5 . . ?
C24 C27A H27E 109.5 . . ?
C24 C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C58A O3A K1 116.3(13) . . ?
C58A O3A C57A 110.5(13) . . ?
C57A O3A K1 105.0(8) . . ?
O3A C58A H58D 109.5 . . ?
O3A C58A H58E 109.5 . . ?
O3A C58A H58F 109.5 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
O3A C57A H57C 108.6 . . ?
O3A C57A H57D 108.6 . . ?
C57A C57A O3A 114.8(7) 4_655 . ?
C57A C57A H57C 108.6 4_655 . ?
C57A C57A H57D 108.6 4_655 . ?
H57C C57A H57D 107.5 . . ?
K1 C60A H60A 134.8 . . ?
K1 C60A H60B 115.5 . . ?
C60A C60A K1 78.6(3) 4_655 . ?
C60A C60A H60A 106.2 4_655 . ?
C60A C60A H60B 106.2 4_655 . ?
H60A C60A H60B 106.3 . . ?
O4A C60A K1 47.0(9) . . ?
O4A C60A H60A 106.2 . . ?
O4A C60A H60B 106.2 . . ?
C60A O4A K1 113.2(12) . . ?
C60A O4A C59A 123.0(18) . . ?
C59A O4A K1 123.3(15) . . ?
O4A C59A H59A 109.5 . . ?
O4A C59A H59B 109.5 . . ?
O4A C59A H59C 109.5 . . ?
H59A C59A H59B 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
C53A O1A K1 117.5(10) . . ?
C54A O1A K1 114.5(9) . . ?
C54A O1A C53A 107.1(12) . . ?
C55A O2A K1 112.9(10) . . ?
C55A O2A C56A 114.4(13) . . ?
C56A O2A K1 122.6(8) . . ?
O1A C53A H53D 109.5 . . ?
O1A C53A H53E 109.5 . . ?
O1A C53A H53F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
O1A C54A H54C 110.0 . . ?
O1A C54A H54D 110.0 . . ?
O1A C54A C55A 108.6(10) . . ?
H54C C54A H54D 108.3 . . ?
C55A C54A H54C 110.0 . . ?
C55A C54A H54D 110.0 . . ?
O2A C55A C54A 111.0(12) . . ?
O2A C55A H55C 109.4 . . ?
O2A C55A H55D 109.4 . . ?
C54A C55A H55C 109.4 . . ?
C54A C55A H55D 109.4 . . ?
H55C C55A H55D 108.0 . . ?
O2A C56A H56D 109.5 . . ?
O2A C56A H56E 109.5 . . ?
O2A C56A H56F 109.5 . . ?
H56D C56A H56E 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 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
K1 O1 C54 C55 25.9(8) . . . . ?
K1 O2 C55 C54 61.4(8) . . . . ?
K1 O3 C57 C57 -12.5(8) . . . 4_655 ?
K1 O4 C60 C60 -29.4(8) . . . 4_655 ?
K1 O3A C57A C57A 51.6(8) . . . 4_655 ?
K1 C60A O4A C59A -172(2) . . . . ?
K1 O1A C54A C55A -46.5(12) . . . . ?
K1 O2A C55A C54A -49.7(12) . . . . ?
O1 C54 C55 O2 -57.7(9) . . . . ?
C53 O1 C54 C55 -168.0(7) . . . . ?
C56 O2 C55 C54 -176.9(9) . . . . ?
C58 O3 C57 C57 -158.1(11) . . . 4_655 ?
C59 O4 C60 C60 -177.9(9) . . . 4_655 ?
C1 C2 C3 C4 5.8(5) . . . . ?
C1 C2 C3 C8 175.5(3) . . . . ?
C1 C32 C33 C34 -174.6(7) . . . . ?
C1 C32 C37 C36 173.3(6) . . . . ?
C1 C42 C43 C44 -76.5(5) . . . . ?
C1 C42 C43 C48 105.1(4) . . . . ?
C1 C42 C43A C44A -98.6(6) . . . . ?
C1 C42 C43A C48A 77.3(5) . . . . ?
C1 C32A C33A C34A 177(2) . . . . ?
C1 C32A C37A C36A -176(2) . . . . ?
C2 C1 C32 C33 -119.5(8) . . . . ?
C2 C1 C32 C37 69.4(9) . . . . ?
C2 C1 C42 C42 -2.1(3) . . . 4_655 ?
C2 C1 C42 C43 179.6(3) . . . . ?
C2 C1 C42 C43A 179.7(4) . . . . ?
C2 C1 C32A C33A -75(3) . . . . ?
C2 C1 C32A C37A 87(3) . . . . ?
C2 C2 C3 C4 -169.9(3) 4_655 . . . ?
C2 C2 C3 C8 -0.2(2) 4_655 . . . ?
C2 C3 C4 C5 165.1(3) . . . . ?
C2 C3 C8 C3 0.4(3) . . . 4_655 ?
C2 C3 C8 C7 -169.5(3) . . . . ?
C3 C4 C5 C6 1.4(4) . . . . ?
C4 C3 C8 C3 172.84(17) . . . 4_655 ?
C4 C3 C8 C7 3.0(4) . . . . ?
C4 C5 C6 C7 1.9(3) . . . . ?
C4 C5 C6 C9 -163.6(2) . . . . ?
C5 C6 C7 C6 -171.92(16) . . . 4_655 ?
C5 C6 C7 C8 -2.7(4) . . . . ?
C5 C6 C9 C9 167.5(2) . . . 4_655 ?
C5 C6 C9 C10 -2.5(4) . . . . ?
C6 C7 C8 C3 0.3(4) . . . . ?
C6 C7 C8 C3 168.8(2) 4_655 . . . ?
C6 C7 C8 C3 -0.3(4) 4_655 . . 4_655 ?
C6 C7 C8 C3 -168.8(2) . . . 4_655 ?
C6 C9 C10 C11 -24.9(3) . . . . ?
C6 C9 C10 C23 154.5(2) . . . . ?
C7 C6 C9 C9 0.90(18) . . . 4_655 ?
C7 C6 C9 C10 -169.1(2) . . . . ?
C8 C3 C4 C5 -3.7(3) . . . . ?
C9 C6 C7 C6 -1.6(3) . . . 4_655 ?
C9 C6 C7 C8 167.6(2) . . . . ?
C9 C9 C10 C11 166.00(13) 4_655 . . . ?
C9 C9 C10 C23 -14.6(2) 4_655 . . . ?
C9 C10 C11 C12 -25.0(3) . . . . ?
C9 C10 C11 C16 161.25(19) . . . . ?
C9 C10 C23 C22 -161.92(18) . . . . ?
C9 C10 C23 C23 14.6(2) . . . 4_655 ?
C10 C11 C12 C13 -178.2(2) . . . . ?
C10 C11 C16 C15 -179.77(18) . . . . ?
C10 C11 C16 C17 4.5(3) . . . . ?
C11 C10 C23 C22 17.5(3) . . . . ?
C11 C10 C23 C23 -165.89(12) . . . 4_655 ?
C11 C12 C13 C14 -0.4(3) . . . . ?
C11 C16 C17 C18 -173.21(19) . . . . ?
C11 C16 C17 C22 9.6(3) . . . . ?
C12 C11 C16 C15 6.3(3) . . . . ?
C12 C11 C16 C17 -169.40(19) . . . . ?
C12 C13 C14 C15 3.0(3) . . . . ?
C12 C13 C14 C28 -177.7(2) . . . . ?
C13 C14 C15 C16 -0.7(3) . . . . ?
C13 C14 C28 C29 175.4(2) . . . . ?
C13 C14 C28 C30 -64.0(3) . . . . ?
C13 C14 C28 C31 55.4(3) . . . . ?
C14 C15 C16 C11 -3.9(3) . . . . ?
C14 C15 C16 C17 171.6(2) . . . . ?
C15 C14 C28 C29 -5.2(4) . . . . ?
C15 C14 C28 C30 115.3(3) . . . . ?
C15 C14 C28 C31 -125.2(3) . . . . ?
C15 C16 C17 C18 11.2(3) . . . . ?
C15 C16 C17 C22 -165.96(19) . . . . ?
C16 C11 C12 C13 -4.3(3) . . . . ?
C16 C17 C18 C19 -175.0(2) . . . . ?
C16 C17 C22 C21 173.86(18) . . . . ?
C16 C17 C22 C23 -10.2(3) . . . . ?
C17 C18 C19 C20 0.2(3) . . . . ?
C17 C18 C19 C24 -178.0(2) . . . . ?
C17 C22 C23 C10 -3.6(3) . . . . ?
C17 C22 C23 C23 179.87(13) . . . 4_655 ?
C18 C17 C22 C21 -3.4(3) . . . . ?
C18 C17 C22 C23 172.53(19) . . . . ?
C18 C19 C20 C21 -1.2(3) . . . . ?
C18 C19 C24 C25 -172.2(3) . . . . ?
C18 C19 C24 C26 -54.1(3) . . . . ?
C18 C19 C24 C27 64.7(3) . . . . ?
C18 C19 C24 C26A 4.9(11) . . . . ?
C18 C19 C24 C25A -129.5(11) . . . . ?
C18 C19 C24 C27A 116.0(8) . . . . ?
C19 C20 C21 C21 -177.81(16) . . . 4_655 ?
C19 C20 C21 C22 -0.1(3) . . . . ?
C20 C19 C24 C25 9.7(4) . . . . ?
C20 C19 C24 C26 127.8(3) . . . . ?
C20 C19 C24 C27 -113.4(3) . . . . ?
C20 C19 C24 C26A -173.2(11) . . . . ?
C20 C19 C24 C25A 52.4(12) . . . . ?
C20 C19 C24 C27A -62.1(8) . . . . ?
C20 C21 C22 C17 2.4(3) . . . . ?
C20 C21 C22 C23 -173.52(19) . . . . ?
C21 C21 C22 C17 -179.84(13) 4_655 . . . ?
C21 C21 C22 C23 4.2(2) 4_655 . . . ?
C21 C22 C23 C10 172.31(18) . . . . ?
C21 C22 C23 C23 -4.3(2) . . . 4_655 ?
C22 C17 C18 C19 2.1(3) . . . . ?
C23 C10 C11 C12 155.56(19) . . . . ?
C23 C10 C11 C16 -18.2(3) . . . . ?
C24 C19 C20 C21 176.9(2) . . . . ?
C28 C14 C15 C16 179.9(2) . . . . ?
C32 C1 C2 C2 -173.9(3) . . . 4_655 ?
C32 C1 C2 C3 10.8(5) . . . . ?
C32 C1 C42 C42 173.9(3) . . . 4_655 ?
C32 C1 C42 C43 -4.5(5) . . . . ?
C32 C33 C34 C35 4.7(11) . . . . ?
C33 C32 C37 C36 2.2(12) . . . . ?
C33 C34 C35 C36 -4.5(10) . . . . ?
C33 C34 C35 C38 171.4(6) . . . . ?
C34 C35 C36 C37 3.2(9) . . . . ?
C34 C35 C38 C39 37.9(9) . . . . ?
C34 C35 C38 C40 165.7(8) . . . . ?
C34 C35 C38 C41 -76.5(8) . . . . ?
C35 C36 C37 C32 -2.1(10) . . . . ?
C36 C35 C38 C39 -146.5(7) . . . . ?
C36 C35 C38 C40 -18.7(10) . . . . ?
C36 C35 C38 C41 99.1(7) . . . . ?
C37 C32 C33 C34 -3.4(13) . . . . ?
C38 C35 C36 C37 -172.6(5) . . . . ?
C42 C1 C2 C2 2.1(3) . . . 4_655 ?
C42 C1 C2 C3 -173.2(2) . . . . ?
C42 C1 C32 C33 64.6(9) . . . . ?
C42 C1 C32 C37 -106.5(9) . . . . ?
C42 C1 C32A C33A 104(3) . . . . ?
C42 C1 C32A C37A -95(3) . . . . ?
C42 C42 C43 C44 105.2(4) 4_655 . . . ?
C42 C42 C43 C48 -73.3(4) 4_655 . . . ?
C42 C42 C43A C44A 83.1(6) 4_655 . . . ?
C42 C42 C43A C48A -101.0(4) 4_655 . . . ?
C42 C43 C44 C45 -178.4(5) . . . . ?
C42 C43 C48 C47 178.5(5) . . . . ?
C42 C43A C44A C45A 175.9(7) . . . . ?
C42 C43A C48A C47A -175.8(7) . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C43 C48 C47 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C44 C45 C46 C49 -175.9(5) . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C45 C46 C49 C50 -23.4(10) . . . . ?
C45 C46 C49 C51 109.6(5) . . . . ?
C45 C46 C49 C52 -128.2(5) . . . . ?
C46 C47 C48 C43 0.0 . . . . ?
C47 C46 C49 C50 160.6(8) . . . . ?
C47 C46 C49 C51 -66.4(6) . . . . ?
C47 C46 C49 C52 55.8(6) . . . . ?
C48 C43 C44 C45 0.0 . . . . ?
C49 C46 C47 C48 176.0(5) . . . . ?
C43A C44A C45A C46A 0.0 . . . . ?
C44A C43A C48A C47A 0.0 . . . . ?
C44A C45A C46A C47A 0.0 . . . . ?
C44A C45A C46A C49A -177.6(9) . . . . ?
C45A C46A C47A C48A 0.0 . . . . ?
C45A C46A C49A C50A -54.0(12) . . . . ?
C45A C46A C49A C51A 57.9(15) . . . . ?
C45A C46A C49A C52A -155.0(13) . . . . ?
C46A C47A C48A C43A 0.0 . . . . ?
C47A C46A C49A C50A 128.4(10) . . . . ?
C47A C46A C49A C51A -119.7(11) . . . . ?
C47A C46A C49A C52A 27.5(17) . . . . ?
C48A C43A C44A C45A 0.0 . . . . ?
C49A C46A C47A C48A 177.5(9) . . . . ?
C32A C1 C2 C2 -179.3(9) . . . 4_655 ?
C32A C1 C2 C3 5.4(10) . . . . ?
C32A C1 C42 C42 179.1(8) . . . 4_655 ?
C32A C1 C42 C43A 0.9(9) . . . . ?
C38A C35A C36A C37A -176.9(16) . . . . ?
C39A C38A C35A C34A 7(3) . . . . ?
C39A C38A C35A C36A -166(2) . . . . ?
C40A C38A C35A C34A 121(2) . . . . ?
C40A C38A C35A C36A -52(3) . . . . ?
C41A C38A C35A C34A -100(2) . . . . ?
C41A C38A C35A C36A 87(2) . . . . ?
C34A C35A C36A C37A 10(3) . . . . ?
C35A C34A C33A C32A -4(3) . . . . ?
C35A C36A C37A C32A 1(3) . . . . ?
C33A C32A C37A C36A -12(4) . . . . ?
C33A C34A C35A C38A 177.9(15) . . . . ?
C33A C34A C35A C36A -9(3) . . . . ?
C37A C32A C33A C34A 13(4) . . . . ?
C58A O3A C57A C57A 177.8(13) . . . 4_655 ?
C60A C60A O4A K1 -13.6(13) 4_655 . . . ?
C60A C60A O4A C59A 174.5(16) 4_655 . . . ?
O1A C54A C55A O2A 65.4(15) . . . . ?
C53A O1A C54A C55A -178.7(13) . . . . ?
C56A O2A C55A C54A 163.8(12) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.356 0.315 218.3 58.9 '1 C6H14'
2 0.000 -0.356 0.815 218.3 58.8 '1 C6H14'
3 0.000 0.227 0.677 25.6 7.9 ?
4 0.000 0.773 0.177 25.6 7.9 ?
5 0.250 -0.379 0.474 271.6 56.4 '1 C6H14'
6 0.250 -0.241 0.974 271.6 56.4 '1 C6H14'
7 0.500 0.144 0.815 218.3 58.8 '1 C6H14'
8 0.500 0.856 0.315 218.3 58.9 '1 C6H14'
9 0.500 0.273 0.177 25.6 7.9 ?
10 0.500 0.727 0.677 25.6 7.9 ?
11 0.750 -0.741 0.974 271.6 56.4 '1 C6H14'
12 0.750 -0.879 0.474 271.6 56.4 '1 C6H14'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_Rb_1_3
_database_code_depnum_ccdc_archive 'CCDC 2392160'
loop_
_audit_author_name
_audit_author_address
'Zheng Wei'
;University at Albany, State University of New York
United States of America
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;

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


_vrf_PLAT029_Rb_1_3              
;
RESPONSE: 
The low completeness is caused by two problems: a). geometric 
constraints of the beamline station settings allow only to use 
phi-rotations for data collections, which is usually problematic 
to get satisfactory completeness; b). the crystal's poor quality 
causes a lot of reflections' intensity below detection limit. 
However, although the data completeness is just 91.0%, 
considering the data-to-parameter ratio is higher than 11 and 
data redundancy is almost 6, the dataset is still good enough 
to guarantee a reliable structure model refinement.
;
_vrf_PLAT041_Rb_1_3              
;
RESPONSE: 
In each unit cell, 15 severely disordered THF molecules
were removed by Olex2's Solvent Mask subroutine so they are not included in
the structure model and _atom_site_* section of cif file. But the reported
formula includes the solvents, which causes the discrepancy between the
calculated SumFormula and the reported SumFormula.
;

_vrf_PLAT042_Rb_1_3              
;
RESPONSE: 
In each unit cell, 15 severely disordered THF molecules
were removed by Olex2's Solvent Mask subroutine so they are not included in
the structure model and _atom_site_* section of cif file. But the reported
MoietyFormula includes the solvents, which causes the discrepancy.
;

_vrf_PLAT068_Rb_1_3              
;
RESPONSE: 
In each unit cell, 15 severely disordered THF molecules
were removed by Olex2's Solvent Mask subroutine so they are not included in
the structure model and _atom_site_* section of cif file. The reported F000
counts these solvent molecules while the calculated F000 does not,
which causes the discrepancy between these two.
;
_vrf_PLAT092_Rb_1_3              
;
RESPONSE: 
Data collection was performed by synchrotron X-ray diffraction (wavelength 
0.41329 A). 
;
_vrf_PLAT606_Rb_1_3              
;
RESPONSE: 
Olex2's Solvent Mask subroutine was applied to remove 15 severely disordered 
THF molecules in the unit cell, thus leaving large voids.
;
_vrf_PLAT868_Rb_1_3              
;
RESPONSE: 
In each unit cell, there are 15 severely disordered THF molecules
that can not be modeled by disorders. So Olex2's Solvent Mask 
subroutine was applied to remove them.
;
_vrf_PLAT905_Rb_1_3              
;
RESPONSE: 
The K value is abnormal only for weak reflections with
Fc/Fcmax lower than 0.024.
;
_vrf_PLAT911_Rb_1_3              
;
RESPONSE: 
Missing this portion of data is mainly caused by two problems: 
a). geometric constraints of the beamline station settings allow 
only to use phi-rotations for data collections, which is usually 
problematic to get satisfactory completeness; b). the 
crystal's poor quality causes a lot of reflections' intensity 
below detection limit. However, considering the data-to-parameter 
ratio is higher than 11 and data redundancy is almost 6, the dataset 
is still good enough to guarantee a reliable structure 
model refinement.
;
_vrf_PLAT933_Rb_1_3              
;
RESPONSE: 
These reflections were omitted during refinement since they were 
truncated by the beam stop.
;

_vrf_ABSMU01_Rb_1_3              
;
RESPONSE: 
Data collection was performed by synchrotron X-ray 
diffraction (wavelength 0.41329 A). 
;
_vrf_CELLZ01_Rb_1_3              
;
RESPONSE: 
In each unit cell, 15 severely disordered THF molecules
were removed by Olex2's Solvent Mask subroutine so they are not included in
the structure model and _atom_site_* section of cif file. But the reported
formula includes the solvents, which causes the formula discrepancy
between the one calculated from atom_site data and the reported one.
;
_vrf_FORMU01_Rb_1_3              
;
RESPONSE: 
In each unit cell, 15 severely disordered THF molecules
were removed by Olex2's Solvent Mask subroutine so they are not included in
the structure model and _atom_site_* section of cif file. But the reported
formula includes the solvents, which causes the atom counts discrepancy.
;


# end Validation Reply Form 
#=====================================================================
_audit_creation_date             2022-12-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C102 H102, 3(C18 H36 N2 O6 Rb), 7.5(C4H8O)'
_chemical_formula_sum            'C186 H270 N6 O25.50 Rb3'
_chemical_formula_weight         3254.47
_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 -0.0001 0.0005 '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'
N N 0.0005 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0017 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb 0.2624 1.1839 '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                   14.192(2)
_cell_length_b                   23.883(4)
_cell_length_c                   28.136(5)
_cell_angle_alpha                88.137(2)
_cell_angle_beta                 80.210(3)
_cell_angle_gamma                77.124(2)
_cell_volume                     9161(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      11.91
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.996
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  0.7438
_exptl_absorpt_correction_T_min  0.5541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker, 2016/2) was used for absorption correction.
wR2(int) was 0.0790 before and 0.0580 after correction.
The Ratio of minimum to maximum transmission is 0.7450.
The λ/2 correction factor is not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             3486
_exptl_crystal_size_max          0.018
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.007
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1303
_diffrn_reflns_av_unetI/netI     0.1200
_diffrn_reflns_Laue_measured_fraction_full 0.910
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            173823
_diffrn_reflns_point_group_measured_fraction_full 0.910
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        14.358
_diffrn_reflns_theta_max         14.362
_diffrn_reflns_theta_min         0.662
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 
;
DECTRIS PILATUS3 X 1M(CdTe) pixel array detector
;
_diffrn_detector_area_resol_mean 30
_diffrn_detector_type            'CMOS pixel array detector'
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Huber 4-circle diffractometer'
_diffrn_measurement_method       'phi rotation'
_diffrn_radiation_collimation    '0.2 mm sinlge-pinhole'
_diffrn_radiation_monochromator  'Si(111) & Si(311)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.41329
_diffrn_source                   synchrotron
_diffrn_source_current           103.0
_diffrn_source_power             103.0
_diffrn_source_type              
"Insertion Device, Station 15 ID-B, APS, Argonne Nat'l Lab"
_diffrn_source_voltage           1000.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12035
_reflns_number_total             30165
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX3 v.2017.3-0 (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2616
_refine_ls_number_reflns         30165
_refine_ls_number_restraints     3515
_refine_ls_R_factor_all          0.1852
_refine_ls_R_factor_gt           0.0918
_refine_ls_restrained_S_all      0.972
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1449P)²+4.3182P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2525
_refine_ls_wR_factor_ref         0.3132
_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
 N02N-C82 = N02N-C047 = N02N-C040 = N044-C034 = N044-C03F
 1.4 with sigma of 0.02
 O02X-C03O
 1.43 with sigma of 0.02
 C83-C82 = C04A-C03I = C04C-C03F = C84-C040
 1.54 with sigma of 0.02
 O86-C034
 2.4 with sigma of 0.02
 O2-C84
 1.43 with sigma of 0.02
 N02N-C040
 1.4 with sigma of 0.02
 C84-C040
 1.54 with sigma of 0.02
 C04M-C047 = C86-C03O
 1.54 with sigma of 0.02
 O00K-C04M = O00K-C86 = O02X-C03O
 1.43 with sigma of 0.02
 C88-C87
 1.54 with sigma of 0.02
 N044-C88
 1.4 with sigma of 0.02
 O02X-C87
 1.43 with sigma of 0.02
 C87-C03O
 2.4 with sigma of 0.02
 O02X-C88
 2.4 with sigma of 0.02
 C88-C03F
 2.4 with sigma of 0.02
 C84-C040 = C90-C89 = C85-C034
 1.54 with sigma of 0.02
 O2-C84 = O2-C89 = O86-C90 = O86-C85
 1.43 with sigma of 0.02
 O2-C040
 2.4 with sigma of 0.02
 C97-C16 = C25-C16 = C26-C16
 1.54 with sigma of 0.02
 C95-C70 = C96-C70 = C78-C70
 1.54 with sigma of 0.02
 C92-C91 = C93-C91 = C94-C91
 1.54 with sigma of 0.02
 C30-C27 = C27-C1 = C98-C27
 1.54 with sigma of 0.02
 C30-C27 = C98-C27 = C27-C1
 1.54 with sigma of 0.02
 C78-C70 = C96-C70 = C95-C70
 1.54 with sigma of 0.02
 C78A-C70 = C96-C70 = C96A-C70 = C95-C70 = C95A-C70 = C78-C70
 1.54 with sigma of 0.02
 C93-C91 = C94A-C91 = C94-C91 = C92A-C91 = C92-C91 = C93A-C91
 1.54 with sigma of 0.02
 C74-C68 = C75A-C68 = C75-C68 = C76A-C68 = C76-C68 = C74A-C68
 1.54 with sigma of 0.02
 C90-C85
 2.4 with sigma of 0.02
 C73A-C67 = C73-C67 = C72-C67 = C72A-C67 = C71A-C67 = C71-C67
 1.54 with sigma of 0.02
 C1-C30 \\sim C30-C98 \\sim C98-C1
 with sigma of 0.02
 C17-C1 \\sim C17-C1A
 with sigma of 0.04
 C1-C30 \\sim C1A-C30A
 with sigma of 0.04
 C17-C98 \\sim C17-C98A
 with sigma of 0.04
 C30-C98 \\sim C30A-C98A
 with sigma of 0.04
 C17-C30 \\sim C17-C30A
 with sigma of 0.04
 C17-C27 \\sim C17-C27A
 with sigma of 0.02
 C27-C1 \\sim C27A-C1A
 with sigma of 0.02
 C1-C98 \\sim C1A-C98A
 with sigma of 0.04
 C27-C30 \\sim C27A-C30A
 with sigma of 0.02
 C27-C98 \\sim C27A-C98A
 with sigma of 0.02
 C16-C25 \\sim C16-C25A
 with sigma of 0.02
 C16-C97 \\sim C16-C97A
 with sigma of 0.02
 C16-C26 \\sim C16-C26A
 with sigma of 0.02
 C25A-C26A \\sim C26A-C97A \\sim C97A-C25A
 with sigma of 0.02
 C95-C96 \\sim C96-C78 \\sim C78-C95
 with sigma of 0.02
 C70-C95 \\sim C70-C95A
 with sigma of 0.02
 C78-C70 \\sim C78A-C70
 with sigma of 0.02
 C70-C96 \\sim C70-C96A
 with sigma of 0.02
 C95A-C96A \\sim C96A-C78A \\sim C78A-C95A
 with sigma of 0.02
 C91-C94 \\sim C91-C94A
 with sigma of 0.02
 C91-C93 \\sim C91-C93A
 with sigma of 0.02
 C91-C92 \\sim C91-C92A
 with sigma of 0.02
 C92-C93 \\sim C93-C94 \\sim C94-C92
 with sigma of 0.02
 C92A-C93A \\sim C93A-C94A \\sim C94A-C92A
 with sigma of 0.02
 C68-C74 \\sim C68-C74A
 with sigma of 0.02
 C68-C76 \\sim C68-C76A
 with sigma of 0.02
 C68-C75 \\sim C68-C75A
 with sigma of 0.02
 C74A-C75A \\sim C75A-C76A \\sim C76A-C74A
 with sigma of 0.02
 Rb02-O02X \\sim Rb-O02Y
 with sigma of 0.02
 Rb02-O03W \\sim Rb-O03X
 with sigma of 0.02
 Rb02-O86 \\sim Rb-O86A
 with sigma of 0.02
 Rb02-N044 \\sim Rb-N0
 with sigma of 0.02
 Rb02-O2 \\sim Rb-O2A
 with sigma of 0.02
 Rb02-N02N \\sim Rb-N02O
 with sigma of 0.02
 N044-C85 \\sim N0-C85A
 with sigma of 0.04
 C84-C89 \\sim C84A-C89A
 with sigma of 0.04
 O00A-C04A \\sim O1-C04B
 with sigma of 0.02
 O00A-C83 \\sim O1-C83A
 with sigma of 0.02
 C034-C03F \\sim C1E-C1D
 with sigma of 0.04
 C03F-O03W \\sim C1D-O03X
 with sigma of 0.04
 O00K-C04M \\sim O00L-C04N
 with sigma of 0.02
 O03W-C04A \\sim O03X-C04B
 with sigma of 0.04
 N02N-C040 \\sim N02O-C0
 with sigma of 0.02
 C040-O2 \\sim C0-O2A
 with sigma of 0.04
 N02N-C047 \\sim N02O-C1C
 with sigma of 0.02
 N02N-C82 \\sim N02O-C82A
 with sigma of 0.02
 O02X-C03O \\sim O02Y-C03P
 with sigma of 0.02
 O02X-C87 \\sim O02Y-C87A
 with sigma of 0.02
 O86-C89 \\sim O86A-C89A
 with sigma of 0.04
 O2-C90 \\sim O2A-C90A
 with sigma of 0.04
 C034-N044 \\sim C1E-N0
 with sigma of 0.02
 C034-C85 \\sim C1E-C85A
 with sigma of 0.02
 C034-C88 \\sim C1E-C88A
 with sigma of 0.04
 C03F-N044 \\sim C1D-N0
 with sigma of 0.02
 C03F-C04C \\sim C1D-C1B
 with sigma of 0.02
 C03I-C04C \\sim C99-C1B
 with sigma of 0.04
 O00K-C86 \\sim O00L-C86A
 with sigma of 0.02
 C03O-C87 \\sim C03P-C87A
 with sigma of 0.04
 O03W-O2 \\sim O03X-O2A
 with sigma of 0.04
 Rb02-O00A \\sim Rb-O1
 with sigma of 0.02
 O00K-O02X \\sim O00L-O02Y
 with sigma of 0.04
 C040-C047 \\sim C0-C1C
 with sigma of 0.04
 O00K-O03W \\sim O00L-O03X
 with sigma of 0.04
 N044-C04C \\sim N0-C1B
 with sigma of 0.04
 O00K-C047 \\sim O00L-C1C
 with sigma of 0.04
 N044-C87 \\sim N0-C87A
 with sigma of 0.04
 O00K-O2 \\sim O00L-O2A
 with sigma of 0.04
 N02N-O03W \\sim N02O-O03X
 with sigma of 0.04
 N02N-C04M \\sim N02O-C04N
 with sigma of 0.04
 N02N-C84 \\sim N02O-C84A
 with sigma of 0.04
 N02N-O2 \\sim N02O-O2A
 with sigma of 0.04
 O02X-O03W \\sim O02Y-O03X
 with sigma of 0.04
 O02X-O86 \\sim O02Y-O86A
 with sigma of 0.04
 O02X-C86 \\sim O02Y-C86A
 with sigma of 0.04
 Rb02-O00K \\sim Rb-O00L
 with sigma of 0.02
 C03I-O03W \\sim C99-O03X
 with sigma of 0.02
 C03I-C04A \\sim C99-C04B
 with sigma of 0.02
 O00K-N02N \\sim O00L-N02O
 with sigma of 0.04
 O00K-C03O \\sim O00L-C03P
 with sigma of 0.04
 C03O-C86 \\sim C03P-C86A
 with sigma of 0.02
 O00K-N044 \\sim O00L-N0
 with sigma of 0.04
 O00K-O86 \\sim O00L-O86A
 with sigma of 0.04
 O03W-C04C \\sim O03X-C1B
 with sigma of 0.02
 C040-C84 \\sim C0-C84A
 with sigma of 0.02
 N02N-O02X \\sim N02O-O02Y
 with sigma of 0.04
 N044-C88 \\sim N0-C88A
 with sigma of 0.02
 N02N-N044 \\sim N02O-N0
 with sigma of 0.04
 N02N-C83 \\sim N02O-C83A
 with sigma of 0.04
 N02N-O86 \\sim N02O-O86A
 with sigma of 0.04
 C047-C04M \\sim C1C-C04N
 with sigma of 0.02
 O02X-N044 \\sim O02Y-N0
 with sigma of 0.04
 C83-C82 \\sim C83A-C82A
 with sigma of 0.02
 O02X-O2 \\sim O02Y-O2A
 with sigma of 0.04
 O02X-C88 \\sim O02Y-C88A
 with sigma of 0.04
 C84-O2 \\sim C84A-O2A
 with sigma of 0.02
 O86-C85 \\sim O86A-C85A
 with sigma of 0.02
 O86-C90 \\sim O86A-C90A
 with sigma of 0.02
 C034-O86 \\sim C1E-O86A
 with sigma of 0.04
 C03F-C88 \\sim C1D-C88A
 with sigma of 0.04
 O2-C89 \\sim O2A-C89A
 with sigma of 0.02
 C88-C87 \\sim C88A-C87A
 with sigma of 0.02
 O03W-N044 \\sim O03X-N0
 with sigma of 0.04
 O03W-O86 \\sim O03X-O86A
 with sigma of 0.04
 C90-C89 \\sim C90A-C89A
 with sigma of 0.02
 C040-C82 \\sim C0-C82A
 with sigma of 0.04
 N044-O86 \\sim N0-O86A
 with sigma of 0.04
 N044-O2 \\sim N0-O2A
 with sigma of 0.04
 Rb02-C034 \\sim Rb-C1E
 with sigma of 0.04
 Rb02-C03F \\sim Rb-C1D
 with sigma of 0.04
 Rb02-C03I \\sim Rb-C99
 with sigma of 0.04
 Rb02-C03O \\sim Rb-C03P
 with sigma of 0.04
 Rb02-C040 \\sim Rb-C0
 with sigma of 0.04
 Rb02-C047 \\sim Rb-C1C
 with sigma of 0.04
 Rb02-C04A \\sim Rb-C04B
 with sigma of 0.04
 C047-C82 \\sim C1C-C82A
 with sigma of 0.04
 Rb02-C04C \\sim Rb-C1B
 with sigma of 0.04
 C04A-C83 \\sim C04B-C83A
 with sigma of 0.04
 Rb02-C04M \\sim Rb-C04N
 with sigma of 0.04
 Rb02-C83 \\sim Rb-C83A
 with sigma of 0.04
 Rb02-C82 \\sim Rb-C82A
 with sigma of 0.04
 Rb02-C84 \\sim Rb-C84A
 with sigma of 0.04
 C04M-C86 \\sim C04N-C86A
 with sigma of 0.04
 Rb02-C85 \\sim Rb-C85A
 with sigma of 0.04
 Rb02-C86 \\sim Rb-C86A
 with sigma of 0.04
 Rb02-C88 \\sim Rb-C88A
 with sigma of 0.04
 Rb02-C87 \\sim Rb-C87A
 with sigma of 0.04
 Rb02-C90 \\sim Rb-C90A
 with sigma of 0.04
 O86-O2 \\sim O86A-O2A
 with sigma of 0.04
 Rb02-C89 \\sim Rb-C89A
 with sigma of 0.04
 C85-C90 \\sim C85A-C90A
 with sigma of 0.04
 O00A-O00K \\sim O1-O00L
 with sigma of 0.04
 O00A-N02N \\sim O1-N02O
 with sigma of 0.04
 O00A-O02X \\sim O1-O02Y
 with sigma of 0.04
 O00A-C03I \\sim O1-C99
 with sigma of 0.04
 O00A-O03W \\sim O1-O03X
 with sigma of 0.04
 O00A-N044 \\sim O1-N0
 with sigma of 0.04
 O00A-C82 \\sim O1-C82A
 with sigma of 0.04
 O00A-O86 \\sim O1-O86A
 with sigma of 0.04
 O00A-O2 \\sim O1-O2A
 with sigma of 0.04
 Rb03-N02P \\sim Rb1-N02Q
 with sigma of 0.02
 N02P-N03M \\sim N02Q-N03N
 with sigma of 0.04
 Rb03-N03M \\sim Rb1-N03N
 with sigma of 0.02
 O026-C03R \\sim O0-C1I
 with sigma of 0.04
 C03E-N03M \\sim C1J-N03N
 with sigma of 0.04
 C04J-C77 \\sim C04K-C77A
 with sigma of 0.04
 Rb03-O00J \\sim Rb1-O3
 with sigma of 0.02
 O00S-N03M \\sim O00T-N03N
 with sigma of 0.04
 O009-C02W \\sim O4-C02X
 with sigma of 0.02
 O009-C032 \\sim O4-C1G
 with sigma of 0.02
 O00J-C02R \\sim O3-C02S
 with sigma of 0.02
 O00J-C03X \\sim O3-C03Y
 with sigma of 0.02
 O00N-C02J \\sim O00O-C02K
 with sigma of 0.02
 O00N-C03E \\sim O00O-C1J
 with sigma of 0.02
 O00S-C03J \\sim O00T-C100
 with sigma of 0.02
 O00S-C03S \\sim O00T-C1F
 with sigma of 0.02
 O00N-C04E \\sim O00O-C04F
 with sigma of 0.04
 O01S-C03Q \\sim O01T-C1H
 with sigma of 0.02
 O00S-O01S \\sim O00T-O01T
 with sigma of 0.04
 O01S-C03R \\sim O01T-C1I
 with sigma of 0.02
 O01S-C80 \\sim O01T-C80A
 with sigma of 0.04
 O026-C79 \\sim O0-C79A
 with sigma of 0.02
 O026-C80 \\sim O0-C80A
 with sigma of 0.02
 C03T-C04J \\sim C1K-C04K
 with sigma of 0.04
 C02J-C02R \\sim C02K-C02S
 with sigma of 0.02
 N02P-C03T \\sim N02Q-C1K
 with sigma of 0.02
 N02P-C04J \\sim N02Q-C04K
 with sigma of 0.02
 N02P-C77 \\sim N02Q-C77A
 with sigma of 0.02
 Rb03-O026 \\sim Rb1-O0
 with sigma of 0.02
 C02W-C03T \\sim C02X-C1K
 with sigma of 0.02
 O00S-N02P \\sim O00T-N02Q
 with sigma of 0.04
 C032-C03S \\sim C1G-C1F
 with sigma of 0.02
 C03E-C04E \\sim C1J-C04F
 with sigma of 0.02
 C03J-C04D \\sim C100-C1L
 with sigma of 0.02
 O01S-N02P \\sim O01T-N02Q
 with sigma of 0.04
 N03M-C04D \\sim N03N-C1L
 with sigma of 0.02
 N03M-C04E \\sim N03N-C04F
 with sigma of 0.02
 N03M-C81 \\sim N03N-C81A
 with sigma of 0.02
 O026-N02P \\sim O0-N02Q
 with sigma of 0.04
 C03Q-C81 \\sim C1H-C81A
 with sigma of 0.02
 C03R-C80 \\sim C1I-C80A
 with sigma of 0.02
 C02J-C03E \\sim C02K-C1J
 with sigma of 0.04
 N02P-C79 \\sim N02Q-C79A
 with sigma of 0.04
 C03X-C04J \\sim C03Y-C04K
 with sigma of 0.02
 C02W-C032 \\sim C02X-C1G
 with sigma of 0.04
 Rb03-O009 \\sim Rb1-O4
 with sigma of 0.02
 C03J-C03S \\sim C100-C1F
 with sigma of 0.04
 C79-C77 \\sim C79A-C77A
 with sigma of 0.02
 C04D-C81 \\sim C1L-C81A
 with sigma of 0.04
 Rb03-O00S \\sim Rb1-O00T
 with sigma of 0.02
 O00N-N03M \\sim O00O-N03N
 with sigma of 0.04
 Rb03-C02J \\sim Rb1-C02K
 with sigma of 0.04
 O00S-O026 \\sim O00T-O0
 with sigma of 0.04
 Rb03-C02R \\sim Rb1-C02S
 with sigma of 0.04
 O00S-C032 \\sim O00T-C1G
 with sigma of 0.04
 Rb03-C02W \\sim Rb1-C02X
 with sigma of 0.04
 O00S-C04D \\sim O00T-C1L
 with sigma of 0.04
 Rb03-C032 \\sim Rb1-C1G
 with sigma of 0.04
 Rb03-C03E \\sim Rb1-C1J
 with sigma of 0.04
 Rb03-C03J \\sim Rb1-C100
 with sigma of 0.04
 Rb03-C03Q \\sim Rb1-C1H
 with sigma of 0.04
 O01S-O026 \\sim O01T-O0
 with sigma of 0.04
 Rb03-C03R \\sim Rb1-C1I
 with sigma of 0.04
 O01S-N03M \\sim O01T-N03N
 with sigma of 0.04
 Rb03-C03S \\sim Rb1-C1F
 with sigma of 0.04
 O01S-C81 \\sim O01T-C81A
 with sigma of 0.04
 Rb03-C03T \\sim Rb1-C1K
 with sigma of 0.04
 Rb03-C03X \\sim Rb1-C03Y
 with sigma of 0.04
 Rb03-C04D \\sim Rb1-C1L
 with sigma of 0.04
 Rb03-C04E \\sim Rb1-C04F
 with sigma of 0.04
 Rb03-C04J \\sim Rb1-C04K
 with sigma of 0.04
 O026-N03M \\sim O0-N03N
 with sigma of 0.04
 Rb03-C79 \\sim Rb1-C79A
 with sigma of 0.04
 O026-C77 \\sim O0-C77A
 with sigma of 0.04
 Rb03-C77 \\sim Rb1-C77A
 with sigma of 0.04
 Rb03-C80 \\sim Rb1-C80A
 with sigma of 0.04
 Rb03-C81 \\sim Rb1-C81A
 with sigma of 0.04
 N02P-C02W \\sim N02Q-C02X
 with sigma of 0.04
 N02P-C03X \\sim N02Q-C03Y
 with sigma of 0.04
 C02R-C03X \\sim C02S-C03Y
 with sigma of 0.04
 O009-O00J \\sim O4-O3
 with sigma of 0.04
 O009-O00N \\sim O4-O00O
 with sigma of 0.04
 C03J-N03M \\sim C100-N03N
 with sigma of 0.04
 O009-O00S \\sim O4-O00T
 with sigma of 0.04
 N03M-C03Q \\sim N03N-C1H
 with sigma of 0.04
 O009-O01S \\sim O4-O01T
 with sigma of 0.04
 O009-O026 \\sim O4-O0
 with sigma of 0.04
 O009-N02P \\sim O4-N02Q
 with sigma of 0.04
 O009-N03M \\sim O4-N03N
 with sigma of 0.04
 C03Q-C03R \\sim C1H-C1I
 with sigma of 0.04
 O009-C03S \\sim O4-C1F
 with sigma of 0.04
 O009-C03T \\sim O4-C1K
 with sigma of 0.04
 C03T-C77 \\sim C1K-C77A
 with sigma of 0.04
 C04D-C04E \\sim C1L-C04F
 with sigma of 0.04
 O00J-O00N \\sim O3-O00O
 with sigma of 0.04
 C04E-C81 \\sim C04F-C81A
 with sigma of 0.04
 O00J-O00S \\sim O3-O00T
 with sigma of 0.04
 O00J-O01S \\sim O3-O01T
 with sigma of 0.04
 O00J-O026 \\sim O3-O0
 with sigma of 0.04
 C79-C80 \\sim C79A-C80A
 with sigma of 0.04
 O00J-C02J \\sim O3-C02K
 with sigma of 0.04
 O00J-N02P \\sim O3-N02Q
 with sigma of 0.04
 O00J-N03M \\sim O3-N03N
 with sigma of 0.04
 O00J-C04J \\sim O3-C04K
 with sigma of 0.04
 O00N-O00S \\sim O00O-O00T
 with sigma of 0.04
 O00N-O01S \\sim O00O-O01T
 with sigma of 0.04
 Rb03-O00N \\sim Rb1-O00O
 with sigma of 0.02
 O00N-O026 \\sim O00O-O0
 with sigma of 0.04
 Rb03-O01S \\sim Rb1-O01T
 with sigma of 0.02
 O00N-N02P \\sim O00O-N02Q
 with sigma of 0.04
 O00N-C02R \\sim O00O-C02S
 with sigma of 0.04
 Rb01-O00F \\sim Rb2-O00G
 with sigma of 0.02
 Rb01-N00P \\sim Rb2-N00Q
 with sigma of 0.02
 Rb01-O013 \\sim Rb2-O7
 with sigma of 0.02
 Rb01-N01X \\sim Rb2-N01Y
 with sigma of 0.02
 Rb01-O00B \\sim Rb2-O00C
 with sigma of 0.02
 O00F-O013 \\sim O00G-O7
 with sigma of 0.04
 Rb01-O006 \\sim Rb2-O8
 with sigma of 0.02
 C02M-C02O \\sim C02N-C02P
 with sigma of 0.04
 O004-C01Z \\sim O6-C01{
 with sigma of 0.02
 O00B-N01X \\sim O00C-N01Y
 with sigma of 0.04
 C03H-C03U \\sim C1O-C03V
 with sigma of 0.04
 N00P-N01X \\sim N00Q-N01Y
 with sigma of 0.04
 O006-C029 \\sim O8-C1P
 with sigma of 0.02
 Rb01-O005 \\sim Rb2-O5
 with sigma of 0.02
 O006-C02Q \\sim O8-C1Q
 with sigma of 0.02
 C01K-C01Z \\sim C01L-C01{
 with sigma of 0.04
 O00B-C03A \\sim O00C-C03B
 with sigma of 0.02
 O00B-C03G \\sim O00C-C1N
 with sigma of 0.02
 Rb01-O004 \\sim Rb2-O6
 with sigma of 0.02
 O006-O00F \\sim O8-O00G
 with sigma of 0.04
 C03A-C03G \\sim C03B-C1N
 with sigma of 0.04
 C03K-C049 \\sim C03L-C1T
 with sigma of 0.04
 O005-C02H \\sim O5-C02I
 with sigma of 0.02
 O006-C02O \\sim O8-C02P
 with sigma of 0.04
 O004-C01K \\sim O6-C01L
 with sigma of 0.02
 O006-O013 \\sim O8-O7
 with sigma of 0.04
 N00P-C02F \\sim N00Q-C02G
 with sigma of 0.02
 N00P-C02M \\sim N00Q-C02N
 with sigma of 0.02
 O00B-N00P \\sim O00C-N00Q
 with sigma of 0.04
 N00P-C02O \\sim N00Q-C02P
 with sigma of 0.02
 O00B-C03K \\sim O00C-C03L
 with sigma of 0.04
 O00F-N01X \\sim O00G-N01Y
 with sigma of 0.04
 O013-C03H \\sim O7-C1O
 with sigma of 0.02
 O013-C03U \\sim O7-C03V
 with sigma of 0.02
 N00P-C029 \\sim N00Q-C1P
 with sigma of 0.04
 C01K-C02E \\sim C01L-C1R
 with sigma of 0.02
 N01X-C03K \\sim N01Y-C03L
 with sigma of 0.02
 N01X-C042 \\sim N01Y-C1S
 with sigma of 0.02
 O013-N01X \\sim O7-N01Y
 with sigma of 0.04
 N01X-C049 \\sim N01Y-C1T
 with sigma of 0.02
 O005-C030 \\sim O5-C1M
 with sigma of 0.02
 C01Z-C02F \\sim C01{-C02G
 with sigma of 0.02
 N01X-C03D \\sim N01Y-C101
 with sigma of 0.04
 C029-C02O \\sim C1P-C02P
 with sigma of 0.02
 C02F-C02M \\sim C02G-C02N
 with sigma of 0.04
 C02H-C02M \\sim C02I-C02N
 with sigma of 0.02
 C02Q-C03G \\sim C1Q-C1N
 with sigma of 0.02
 C030-C03H \\sim C1M-C1O
 with sigma of 0.02
 O013-C042 \\sim O7-C1S
 with sigma of 0.04
 O00F-C02E \\sim O00G-C1R
 with sigma of 0.02
 O006-O00B \\sim O8-O00C
 with sigma of 0.04
 O00F-C03D \\sim O00G-C101
 with sigma of 0.02
 O006-N00P \\sim O8-N00Q
 with sigma of 0.04
 O006-N01X \\sim O8-N01Y
 with sigma of 0.04
 C03D-C049 \\sim C101-C1T
 with sigma of 0.02
 O006-C03G \\sim O8-C1N
 with sigma of 0.04
 C03U-C042 \\sim C03V-C1S
 with sigma of 0.02
 O00B-O00F \\sim O00C-O00G
 with sigma of 0.04
 O00B-O013 \\sim O00C-O7
 with sigma of 0.04
 O00B-C02Q \\sim O00C-C1Q
 with sigma of 0.04
 Rb01-C01K \\sim Rb2-C01L
 with sigma of 0.04
 Rb01-C01Z \\sim Rb2-C01{
 with sigma of 0.04
 Rb01-C029 \\sim Rb2-C1P
 with sigma of 0.04
 Rb01-C02E \\sim Rb2-C1R
 with sigma of 0.04
 Rb01-C02F \\sim Rb2-C02G
 with sigma of 0.04
 O00F-N00P \\sim O00G-N00Q
 with sigma of 0.04
 Rb01-C02H \\sim Rb2-C02I
 with sigma of 0.04
 O00F-C01K \\sim O00G-C01L
 with sigma of 0.04
 Rb01-C02M \\sim Rb2-C02N
 with sigma of 0.04
 O00F-C049 \\sim O00G-C1T
 with sigma of 0.04
 Rb01-C02O \\sim Rb2-C02P
 with sigma of 0.04
 Rb01-C02Q \\sim Rb2-C1Q
 with sigma of 0.04
 Rb01-C030 \\sim Rb2-C1M
 with sigma of 0.04
 Rb01-C03A \\sim Rb2-C03B
 with sigma of 0.04
 N00P-O013 \\sim N00Q-O7
 with sigma of 0.04
 Rb01-C03D \\sim Rb2-C101
 with sigma of 0.04
 N00P-C01Z \\sim N00Q-C01{
 with sigma of 0.04
 Rb01-C03G \\sim Rb2-C1N
 with sigma of 0.04
 N00P-C02H \\sim N00Q-C02I
 with sigma of 0.04
 Rb01-C03H \\sim Rb2-C1O
 with sigma of 0.04
 Rb01-C03K \\sim Rb2-C03L
 with sigma of 0.04
 Rb01-C03U \\sim Rb2-C03V
 with sigma of 0.04
 Rb01-C042 \\sim Rb2-C1S
 with sigma of 0.04
 Rb01-C049 \\sim Rb2-C1T
 with sigma of 0.04
 O013-C030 \\sim O7-C1M
 with sigma of 0.04
 N01X-C03A \\sim N01Y-C03B
 with sigma of 0.04
 N01X-C03U \\sim N01Y-C03V
 with sigma of 0.04
 O004-O005 \\sim O6-O5
 with sigma of 0.04
 O004-O006 \\sim O6-O8
 with sigma of 0.04
 O004-O00B \\sim O6-O00C
 with sigma of 0.04
 O004-O00F \\sim O6-O00G
 with sigma of 0.04
 O004-N00P \\sim O6-N00Q
 with sigma of 0.04
 O004-O013 \\sim O6-O7
 with sigma of 0.04
 C029-C02Q \\sim C1P-C1Q
 with sigma of 0.04
 O004-N01X \\sim O6-N01Y
 with sigma of 0.04
 C02E-C03D \\sim C1R-C101
 with sigma of 0.04
 O004-C02E \\sim O6-C1R
 with sigma of 0.04
 C02F-C02O \\sim C02G-C02P
 with sigma of 0.04
 O004-C02F \\sim O6-C02G
 with sigma of 0.04
 C02H-C030 \\sim C02I-C1M
 with sigma of 0.04
 O005-O006 \\sim O5-O8
 with sigma of 0.04
 O005-O00B \\sim O5-O00C
 with sigma of 0.04
 O005-O00F \\sim O5-O00G
 with sigma of 0.04
 O005-N00P \\sim O5-N00Q
 with sigma of 0.04
 O005-O013 \\sim O5-O7
 with sigma of 0.04
 O005-N01X \\sim O5-N01Y
 with sigma of 0.04
 C03K-C042 \\sim C03L-C1S
 with sigma of 0.04
 O005-C02M \\sim O5-C02N
 with sigma of 0.04
 O005-C03H \\sim O5-C1O
 with sigma of 0.04
 C042-C049 \\sim C1S-C1T
 with sigma of 0.04
 C03A-C03K \\sim C03B-C03L
 with sigma of 0.02
 C37-C41 \\sim C37-C41A
 with sigma of 0.02
 C37-C43 \\sim C37-C43A
 with sigma of 0.02
 C37-C42 \\sim C37-C42A
 with sigma of 0.02
 C41A-C42A \\sim C42A-C43A \\sim C43A-C41A
 with sigma of 0.02
 C67-C73 \\sim C67-C73A
 with sigma of 0.02
 C67-C71 \\sim C67-C71A
 with sigma of 0.02
 C67-C72 \\sim C67-C72A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C27 \\sim C1 \\sim C30 \\sim C98 \\sim C30A \\sim C27A \\sim C98A \\sim C1A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C16 \\sim C25 \\sim C26 \\sim C97 \\sim C26A \\sim C25A \\sim C97A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C47 \\sim C52 \\sim C66 \\sim C53 \\sim C60 \\sim C61 \\sim C78 \\sim C70 \\sim
C95 \\sim C96 \\sim C78A \\sim C96A \\sim C95A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C64 \\sim C65 \\sim C69 \\sim C91 \\sim C94 \\sim C93 \\sim C92 \\sim C93A
\\sim C94A \\sim C92A \\sim C014 \\sim C58 \\sim C59: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C68 \\sim C74 \\sim C75 \\sim C76 \\sim C76A \\sim C74A \\sim C75A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C03I \\sim O2 \\sim O00A \\sim O00K \\sim O03W \\sim O86 \\sim N02N \\sim N044
\\sim C84 \\sim C89 \\sim C03O \\sim C87 \\sim C04A \\sim C83 \\sim C04M \\sim
C86 \\sim C04C \\sim C85 \\sim C90 \\sim C040 \\sim C047 \\sim C82 \\sim C88
\\sim C034 \\sim C03F \\sim C1B \\sim O03X \\sim C99 \\sim O2A \\sim O02Y \\sim
O1 \\sim O00L \\sim O86A \\sim N02O \\sim N0 \\sim C04B \\sim C1D \\sim C84A
\\sim C89A \\sim C03P \\sim C87A \\sim C83A \\sim C04N \\sim C86A \\sim C85A
\\sim C90A \\sim C0 \\sim C1C \\sim C82A \\sim C1E \\sim C88A \\sim O02X:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C03T \\sim O009 \\sim O00J \\sim O00N \\sim O00S \\sim O01S \\sim O026 \\sim
N02P \\sim N03M \\sim C02W \\sim C032 \\sim C02R \\sim C03X \\sim C02J \\sim
C03E \\sim C03J \\sim C03S \\sim C03Q \\sim C03R \\sim C79 \\sim C80 \\sim C04J
\\sim C77 \\sim C04D \\sim C04E \\sim C81 \\sim C1K \\sim C04F \\sim N03N \\sim
C1J \\sim C1L \\sim C81A \\sim O00O \\sim O00T \\sim O3 \\sim O0 \\sim O4 \\sim
O01T \\sim N02Q \\sim C100 \\sim C1H \\sim C02K \\sim C1F \\sim C02S \\sim C03Y
\\sim C79A \\sim C80A \\sim C02X \\sim C1G \\sim C1I \\sim C04K \\sim C77A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C03A \\sim O004 \\sim O005 \\sim O006 \\sim O00B \\sim O00F \\sim N00P \\sim
O013 \\sim N01X \\sim C01K \\sim C01Z \\sim C02H \\sim C030 \\sim C029 \\sim
C02Q \\sim C03G \\sim C02E \\sim C03D \\sim C02F \\sim C02M \\sim C02O \\sim
C03H \\sim C03U \\sim C03K \\sim C042 \\sim C049 \\sim C03B \\sim C101 \\sim
O00G \\sim C1T \\sim C1R \\sim N01Y \\sim O5 \\sim O00C \\sim O6 \\sim O7 \\sim
O8 \\sim N00Q \\sim C01L \\sim C03L \\sim C1S \\sim C02I \\sim C1M \\sim C1N
\\sim C01{ \\sim C1O \\sim C03V \\sim C1P \\sim C1Q \\sim C02G \\sim C02N \\sim
C02P: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
C37 \\sim C41 \\sim C42 \\sim C43 \\sim C42A \\sim C43A \\sim C41A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C67 \\sim C71 \\sim C72 \\sim C73 \\sim C72A \\sim C71A \\sim C73A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C27A)=Sof(C98A)=Sof(H98D)=
 Sof(H98E)=Sof(H98F)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=1-FVAR(1)
 Sof(C27)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C30)=Sof(H30A)=Sof(H30B)=
 Sof(H30C)=Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(H98C)=FVAR(1)
 Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=
 Sof(H25F)=Sof(C97A)=Sof(H97D)=Sof(H97E)=Sof(H97F)=1-FVAR(2)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=
 Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(H97C)=FVAR(2)
 Sof(C78A)=Sof(H78D)=Sof(H78E)=Sof(H78F)=Sof(C96A)=Sof(H96D)=Sof(H96E)=
 Sof(H96F)=Sof(C95A)=Sof(H95D)=Sof(H95E)=Sof(H95F)=1-FVAR(3)
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=
 Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(H96C)=FVAR(3)
 Sof(C93A)=Sof(H93D)=Sof(H93E)=Sof(H93F)=Sof(C94A)=Sof(H94D)=Sof(H94E)=
 Sof(H94F)=Sof(C92A)=Sof(H92D)=Sof(H92E)=Sof(H92F)=1-FVAR(4)
 Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=
 Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(H92C)=FVAR(4)
 Sof(C76A)=Sof(H76D)=Sof(H76E)=Sof(H76F)=Sof(C74A)=Sof(H74D)=Sof(H74E)=
 Sof(H74F)=Sof(C75A)=Sof(H75D)=Sof(H75E)=Sof(H75F)=1-FVAR(5)
 Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=
 Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=FVAR(5)
 Sof(O03X)=Sof(Rb)=Sof(O2A)=Sof(O02Y)=Sof(O1)=Sof(O00L)=Sof(O86A)=Sof(N02O)=
 Sof(N0)=Sof(C84A)=Sof(H84C)=Sof(H84D)=Sof(C89A)=Sof(H89C)=Sof(H89D)=Sof(C03P)=
 Sof(H6)=Sof(HG)=Sof(C87A)=Sof(H87C)=Sof(H87D)=Sof(C04B)=Sof(H04U)=Sof(H04V)=
 Sof(C83A)=Sof(H83C)=Sof(H83D)=Sof(C04N)=Sof(H04W)=Sof(H04X)=Sof(C86A)=
 Sof(H86C)=Sof(H86D)=Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=
 Sof(C85A)=Sof(H85C)=Sof(H85D)=Sof(C90A)=Sof(H90C)=Sof(H90D)=Sof(C0)=Sof(H0A)=
 Sof(H0B)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(C82A)=Sof(H82C)=Sof(H82D)=Sof(C1D)=
 Sof(H1DA)=Sof(H1DB)=Sof(C1E)=Sof(H1EA)=Sof(H1EB)=Sof(C88A)=Sof(H88C)=Sof(H88D)=
 1-FVAR(6)
 Sof(Rb02)=Sof(O00A)=Sof(O00K)=Sof(N02N)=Sof(O02X)=Sof(C034)=Sof(H03O)=
 Sof(H03P)=Sof(C03F)=Sof(H03Q)=Sof(H03R)=Sof(C03I)=Sof(H03S)=Sof(H03T)=
 Sof(C03O)=Sof(H03U)=Sof(H03V)=Sof(O03W)=Sof(C040)=Sof(H04E)=Sof(H04F)=
 Sof(N044)=Sof(C047)=Sof(H04G)=Sof(H04H)=Sof(C04A)=Sof(H04I)=Sof(H04J)=
 Sof(C04C)=Sof(H04K)=Sof(H04L)=Sof(C04M)=Sof(H04M)=Sof(H04N)=Sof(C83)=Sof(H83A)=
 Sof(H83B)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(O86)=
 Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(O2)=Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(C88)=
 Sof(H88A)=Sof(H88B)=Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(C90)=Sof(H90A)=Sof(H90B)=
 Sof(C89)=Sof(H89A)=Sof(H89B)=FVAR(6)
 Sof(C04F)=Sof(H04Y)=Sof(HH)=Sof(Rb1)=Sof(O00T)=Sof(O3)=Sof(O0)=Sof(O4)=
 Sof(O01T)=Sof(O00O)=Sof(N02Q)=Sof(N03N)=Sof(C100)=Sof(H10A)=Sof(H10B)=Sof(C1F)=
 Sof(H1FA)=Sof(H1FB)=Sof(C02S)=Sof(H02U)=Sof(H02V)=Sof(C03Y)=Sof(H8)=Sof(HI)=
 Sof(C79A)=Sof(H79C)=Sof(H79D)=Sof(C80A)=Sof(H80C)=Sof(H80D)=Sof(C02X)=
 Sof(H02W)=Sof(H02X)=Sof(C1G)=Sof(H1GA)=Sof(H1GB)=Sof(C1H)=Sof(H1HA)=Sof(H1HB)=
 Sof(C1I)=Sof(H1IA)=Sof(H1IB)=Sof(C02K)=Sof(H02Y)=Sof(HJ)=Sof(C1J)=Sof(H1JA)=
 Sof(H1JB)=Sof(C1K)=Sof(H1KA)=Sof(H1KB)=Sof(C04K)=Sof(H04Z)=Sof(HK)=Sof(C77A)=
 Sof(H77C)=Sof(H77D)=Sof(C1L)=Sof(H1LA)=Sof(H1LB)=Sof(C81A)=Sof(H81C)=Sof(H81D)=
 1-FVAR(7)
 Sof(Rb03)=Sof(O009)=Sof(O00J)=Sof(O00N)=Sof(O00S)=Sof(O01S)=Sof(O026)=
 Sof(C02J)=Sof(H02O)=Sof(H02P)=Sof(N02P)=Sof(C02R)=Sof(H02Q)=Sof(H02R)=
 Sof(C02W)=Sof(H02S)=Sof(H02T)=Sof(C032)=Sof(H03W)=Sof(H03X)=Sof(C03E)=
 Sof(H03Y)=Sof(H)=Sof(C03J)=Sof(H03Z)=Sof(HA)=Sof(N03M)=Sof(C03Q)=Sof(H03)=
 Sof(HB)=Sof(C03R)=Sof(H1)=Sof(HC)=Sof(C03S)=Sof(H2)=Sof(HD)=Sof(C03T)=Sof(H4)=
 Sof(HE)=Sof(C03X)=Sof(H5)=Sof(HF)=Sof(C04D)=Sof(H04O)=Sof(H04P)=Sof(C04E)=
 Sof(H04Q)=Sof(H04R)=Sof(C04J)=Sof(H04S)=Sof(H04T)=Sof(C79)=Sof(H79A)=Sof(H79B)=
 Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(C81)=Sof(H81A)=
 Sof(H81B)=FVAR(7)
 Sof(C101)=Sof(H10C)=Sof(H10D)=Sof(Rb2)=Sof(O5)=Sof(O00C)=Sof(O6)=Sof(O7)=
 Sof(O8)=Sof(O00G)=Sof(N00Q)=Sof(N01Y)=Sof(C02I)=Sof(H02Z)=Sof(HL)=Sof(C1M)=
 Sof(H1MA)=Sof(H1MB)=Sof(C03B)=Sof(H9)=Sof(HM)=Sof(C1N)=Sof(H1NA)=Sof(H1NB)=
 Sof(C01L)=Sof(H01G)=Sof(H01H)=Sof(C01{)=Sof(H01I)=Sof(H01J)=Sof(C1O)=Sof(H1OA)=
 Sof(H1OB)=Sof(C03V)=Sof(H11)=Sof(HN)=Sof(C1P)=Sof(H1PA)=Sof(H1PB)=Sof(C1Q)=
 Sof(H1QA)=Sof(H1QB)=Sof(C1R)=Sof(H1RA)=Sof(H1RB)=Sof(C02G)=Sof(H02)=Sof(HO)=
 Sof(C02N)=Sof(H12)=Sof(HP)=Sof(C02P)=Sof(H14)=Sof(HQ)=Sof(C03L)=Sof(H15)=
 Sof(HR)=Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(C1T)=Sof(H1TA)=Sof(H1TB)=1-FVAR(8)
 Sof(Rb01)=Sof(O004)=Sof(O005)=Sof(O006)=Sof(O00B)=Sof(O00F)=Sof(N00P)=
 Sof(O013)=Sof(C01K)=Sof(H01C)=Sof(H01D)=Sof(N01X)=Sof(C01Z)=Sof(H01E)=
 Sof(H01F)=Sof(C029)=Sof(H02A)=Sof(H02B)=Sof(C02E)=Sof(H02C)=Sof(H02D)=
 Sof(C02F)=Sof(H02E)=Sof(H02F)=Sof(C02H)=Sof(H02G)=Sof(H02H)=Sof(C02M)=
 Sof(H02I)=Sof(H02J)=Sof(C02O)=Sof(H02K)=Sof(H02L)=Sof(C02Q)=Sof(H02M)=
 Sof(H02N)=Sof(C030)=Sof(H03A)=Sof(H03B)=Sof(C03A)=Sof(H03C)=Sof(H03D)=
 Sof(C03D)=Sof(H03E)=Sof(H03F)=Sof(C03G)=Sof(H03G)=Sof(H03H)=Sof(C03H)=
 Sof(H03I)=Sof(H03J)=Sof(C03K)=Sof(H03K)=Sof(H03L)=Sof(C03U)=Sof(H03M)=
 Sof(H03N)=Sof(C042)=Sof(H04A)=Sof(H04B)=Sof(C049)=Sof(H04C)=Sof(H04D)=FVAR(8)
 Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C43A)=Sof(H43D)=Sof(H43E)=
 Sof(H43F)=Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=1-FVAR(9)
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=FVAR(9)
 Sof(C72A)=Sof(H72D)=Sof(H72E)=Sof(H72F)=Sof(C71A)=Sof(H71D)=Sof(H71E)=
 Sof(H71F)=Sof(C73A)=Sof(H73D)=Sof(H73E)=Sof(H73F)=1-FVAR(10)
 Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=
 Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=FVAR(10)
5.a Secondary CH2 refined with riding coordinates:
 C01K(H01C,H01D), C01Z(H01E,H01F), C029(H02A,H02B), C02E(H02C,H02D), C02F(H02E,
 H02F), C02H(H02G,H02H), C02J(H02O,H02P), C02M(H02I,H02J), C02O(H02K,H02L),
 C02Q(H02M,H02N), C02R(H02Q,H02R), C02W(H02S,H02T), C030(H03A,H03B), C032(H03W,
 H03X), C034(H03O,H03P), C03A(H03C,H03D), C03D(H03E,H03F), C03E(H03Y,H),
 C03F(H03Q,H03R), C03G(H03G,H03H), C03H(H03I,H03J), C03I(H03S,H03T), C03J(H03Z,
 HA), C03K(H03K,H03L), C03O(H03U,H03V), C03Q(H03,HB), C03R(H1,HC), C03S(H2,HD),
 C03T(H4,HE), C03U(H03M,H03N), C03X(H5,HF), C040(H04E,H04F), C042(H04A,H04B),
 C047(H04G,H04H), C049(H04C,H04D), C04A(H04I,H04J), C04C(H04K,H04L), C04D(H04O,
 H04P), C04E(H04Q,H04R), C04J(H04S,H04T), C04M(H04M,H04N), C79(H79A,H79B),
 C83(H83A,H83B), C77(H77A,H77B), C80(H80A,H80B), C82(H82A,H82B), C84(H84A,H84B),
  C81(H81A,H81B), C85(H85A,H85B), C86(H86A,H86B), C88(H88A,H88B), C87(H87A,
 H87B), C90(H90A,H90B), C89(H89A,H89B), C84A(H84C,H84D), C89A(H89C,H89D),
 C03P(H6,HG), C87A(H87C,H87D), C04B(H04U,H04V), C83A(H83C,H83D), C04N(H04W,
 H04X), C86A(H86C,H86D), C99(H99A,H99B), C1B(H1BA,H1BB), C85A(H85C,H85D),
 C90A(H90C,H90D), C0(H0A,H0B), C1C(H1CA,H1CB), C82A(H82C,H82D), C1D(H1DA,H1DB),
 C1E(H1EA,H1EB), C88A(H88C,H88D), C04F(H04Y,HH), C100(H10A,H10B), C1F(H1FA,
 H1FB), C02S(H02U,H02V), C03Y(H8,HI), C79A(H79C,H79D), C80A(H80C,H80D),
 C02X(H02W,H02X), C1G(H1GA,H1GB), C1H(H1HA,H1HB), C1I(H1IA,H1IB), C02K(H02Y,HJ),
  C1J(H1JA,H1JB), C1K(H1KA,H1KB), C04K(H04Z,HK), C77A(H77C,H77D), C1L(H1LA,
 H1LB), C81A(H81C,H81D), C101(H10C,H10D), C02I(H02Z,HL), C1M(H1MA,H1MB),
 C03B(H9,HM), C1N(H1NA,H1NB), C01L(H01G,H01H), C01{(H01I,H01J), C1O(H1OA,H1OB),
 C03V(H11,HN), C1P(H1PA,H1PB), C1Q(H1QA,H1QB), C1R(H1RA,H1RB), C02G(H02,HO),
 C02N(H12,HP), C02P(H14,HQ), C03L(H15,HR), C1S(H1SA,H1SB), C1T(H1TA,H1TB)
5.b Me refined with riding coordinates:
 C1(H1A,H1B,H1C), C94(H94A,H94B,H94C), C93(H93A,H93B,H93C), C96(H96A,H96B,
 H96C), C92(H92A,H92B,H92C), C30A(H30D,H30E,H30F), C26A(H26D,H26E,H26F),
 C96A(H96D,H96E,H96F), C95A(H95D,H95E,H95F), C94A(H94D,H94E,H94F), C92A(H92D,
 H92E,H92F), C76A(H76D,H76E,H76F), C74A(H74D,H74E,H74F), C75A(H75D,H75E,H75F)
5.c Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00U(H00U), C00Y(H00Y), C015(H015), C016(H016), C01A(H01A),
 C01B(H01B), C19(H19), C48(H48), C13(H13), C58(H58), C21(H21), C24(H24),
 C54(H54), C59(H59), C49(H49), C50(H50), C64(H64), C3(H3), C7(H7), C10(H10),
 C55(H55), C52(H52), C56(H56), C51(H51), C53(H53), C65(H65), C60(H60), C61(H61),
  C57(H57)
5.d Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C71(H71A,H71B,H71C), C25(H25A,
 H25B,H25C), C26(H26A,H26B,H26C), C72(H72A,H72B,H72C), C78(H78A,H78B,H78C),
 C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C73(H73A,H73B,H73C), C76(H76A,H76B,
 H76C), C30(H30A,H30B,H30C), C97(H97A,H97B,H97C), C95(H95A,H95B,H95C), C98(H98A,
 H98B,H98C), C98A(H98D,H98E,H98F), C1A(H1AA,H1AB,H1AC), C25A(H25D,H25E,H25F),
 C97A(H97D,H97E,H97F), C78A(H78D,H78E,H78F), C93A(H93D,H93E,H93F), C42A(H42D,
 H42E,H42F), C43A(H43D,H43E,H43F), C41A(H41D,H41E,H41F), C72A(H72D,H72E,H72F),
 C71A(H71D,H71E,H71F), C73A(H73D,H73E,H73F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb1 Rb 0.0571(2) 0.70018(9) 0.27828(13) 0.0866(10) Uani 0.678(11) 1 d D . P A 1
Rb2 Rb 0.6097(4) 0.3064(2) 0.41551(18) 0.0954(13) Uani 0.513(3) 1 d D . P B 1
Rb3 Rb 0.8721(5) 0.5488(2) 0.1107(2) 0.0933(12) Uani 0.465(7) 1 d D . P C 1
O2 O -0.0159(7) 0.6299(4) 0.3542(4) 0.095(2) Uani 0.678(11) 1 d D U P A 1
O4 O 0.2313(7) 0.7039(4) 0.3121(4) 0.097(2) Uani 0.678(11) 1 d D U P A 1
O6 O 0.1273(8) 0.6114(4) 0.2050(3) 0.088(2) Uani 0.678(11) 1 d D U P A 1
C4 C 0.5690(5) 0.4352(3) 0.2180(2) 0.0773(19) Uani 1 1 d . . . . .
C3 C 0.6203(5) 0.4653(3) 0.2457(2) 0.0743(18) Uani 1 1 d . . . . .
O16 O 0.8391(12) 0.4331(5) 0.0948(7) 0.121(3) Uani 0.465(7) 1 d D U P C 1
O12 O 0.5198(10) 0.2898(5) 0.5155(4) 0.112(3) Uani 0.513(3) 1 d D U P B 1
O5 O 0.0239(8) 0.7254(4) 0.1817(3) 0.108(2) Uani 0.678(11) 1 d D U P A 1
C16 C 0.9874(5) 0.3514(3) 0.2948(3) 0.084(2) Uani 1 1 d . . . . .
H00C H 1.023573 0.317783 0.277583 0.100 Uiso 1 1 calc R U . . .
C24 C 0.7756(5) 0.5514(3) 0.4551(3) 0.0797(19) Uani 1 1 d . . . . .
C15 C 0.8913(5) 0.3755(3) 0.2870(3) 0.081(2) Uani 1 1 d . . . . .
O1 O -0.1501(6) 0.7248(5) 0.3204(4) 0.105(2) Uani 0.678(11) 1 d D U P A 1
C20 C 0.8355(5) 0.4274(3) 0.3128(2) 0.0705(17) Uani 1 1 d . . . . .
C29 C 0.6225(5) 0.5482(3) 0.2992(2) 0.0704(17) Uani 1 1 d . . . . .
C44 C 0.5864(5) 0.5259(3) 0.2586(2) 0.0729(18) Uani 1 1 d . . . . .
O14 O 1.0749(9) 0.5285(7) 0.0636(6) 0.111(3) Uani 0.465(7) 1 d D U P C 1
O10 O 0.8120(7) 0.2918(6) 0.4319(4) 0.104(3) Uani 0.513(3) 1 d D U P B 1
C9 C 0.6135(5) 0.3773(3) 0.2018(3) 0.0786(19) Uani 1 1 d . . . . .
C99 C 0.8050(6) 0.5643(3) 0.5027(3) 0.089(2) Uani 1 1 d . . . . .
O13 O 0.9338(12) 0.6157(7) 0.0258(5) 0.121(3) Uani 0.465(7) 1 d D U P C 1
C28 C 0.6953(5) 0.5113(3) 0.3213(2) 0.0726(18) Uani 1 1 d . . . . .
N2 N 0.1897(7) 0.5898(4) 0.3030(3) 0.082(2) Uani 0.678(11) 1 d D U P A 1
C2 C 0.7058(5) 0.4342(3) 0.2621(2) 0.0716(17) Uani 1 1 d . . . . .
C30 C 0.5828(5) 0.6083(3) 0.3033(2) 0.0687(17) Uani 1 1 d . . . . .
O15 O 0.6932(11) 0.5338(7) 0.0890(7) 0.131(3) Uani 0.465(7) 1 d D U P C 1
C27 C 0.7234(5) 0.5251(3) 0.3665(2) 0.0726(17) Uani 1 1 d . . . . .
C25 C 0.6868(5) 0.5768(3) 0.4425(2) 0.0765(18) Uani 1 1 d . . . . .
H00U H 0.641814 0.603948 0.463946 0.092 Uiso 1 1 calc R U . . .
C45 C 0.5279(5) 0.6221(3) 0.2642(2) 0.0681(17) Uani 1 1 d . . . . .
C21 C 0.7435(5) 0.4580(3) 0.2992(2) 0.0714(17) Uani 1 1 d . . . . .
C43 C 0.5287(5) 0.5740(3) 0.2373(2) 0.0714(18) Uani 1 1 d . . . . .
C26 C 0.6603(5) 0.5643(3) 0.3996(2) 0.0782(19) Uani 1 1 d . . . . .
H00Y H 0.597732 0.582855 0.392545 0.094 Uiso 1 1 calc R U . . .
C47 C 0.4816(6) 0.8590(3) 0.2951(3) 0.082(2) Uani 1 1 d . . . . .
C19 C 0.8745(5) 0.4476(3) 0.3497(2) 0.0709(17) Uani 1 1 d . . . . .
C17 C 1.0313(6) 0.3764(3) 0.3279(3) 0.092(2) Uani 1 1 d . . . . .
C40 C 0.4437(5) 0.6919(3) 0.2109(2) 0.0741(19) Uani 1 1 d . . . . .
O3 O 0.0970(7) 0.8092(4) 0.3024(4) 0.109(2) Uani 0.678(11) 1 d D U P A 1
C67 C 0.2936(6) 0.8937(3) 0.1571(3) 0.0889(19) Uani 1 1 d . U . . .
C8 C 0.5606(6) 0.3500(3) 0.1752(3) 0.091(2) Uani 1 1 d . . . . .
H015 H 0.592864 0.313795 0.160951 0.109 Uiso 1 1 calc R U . . .
C32 C 0.5597(5) 0.7139(3) 0.3139(2) 0.0768(19) Uani 1 1 d . . . . .
H016 H 0.571619 0.744344 0.331313 0.092 Uiso 1 1 calc R U . . .
C22 C 0.8140(5) 0.4951(3) 0.3790(2) 0.0751(18) Uani 1 1 d . . . . .
C10 C 0.7072(6) 0.3514(3) 0.2109(3) 0.090(2) Uani 1 1 d . . . . .
C1 C 0.7536(5) 0.3782(3) 0.2435(2) 0.0749(18) Uani 1 1 d . . . . .
C18 C 0.9730(5) 0.4224(3) 0.3582(3) 0.085(2) Uani 1 1 d . . . . .
H01A H 0.998267 0.436280 0.383478 0.103 Uiso 1 1 calc R U . . .
C23 C 0.8370(5) 0.5086(3) 0.4238(2) 0.0752(18) Uani 1 1 d . . . . .
H01B H 0.896395 0.487872 0.433062 0.090 Uiso 1 1 calc R U . . .
C77 C 0.3375(6) 0.7722(3) 0.1369(3) 0.0791(19) Uani 1 1 d . . . . .
C38 C 0.3721(5) 0.7927(3) 0.1785(2) 0.0774(19) Uani 1 1 d . . . . .
C35 C 0.4406(6) 0.8350(3) 0.2559(2) 0.0781(19) Uani 1 1 d . . . . .
C46 C 0.4910(5) 0.6775(3) 0.2516(2) 0.0723(18) Uani 1 1 d . . . . .
C31 C 0.5972(5) 0.6595(3) 0.3256(2) 0.080(2) Uani 1 1 d . . . . .
H19 H 0.636116 0.653844 0.350405 0.096 Uiso 1 1 calc R U . . .
C48 C 0.4513(6) 0.8507(3) 0.3438(3) 0.091(2) Uani 1 1 d . . . . .
H48 H 0.407540 0.825982 0.353169 0.109 Uiso 1 1 calc R U . . .
C39 C 0.4212(5) 0.7538(3) 0.2089(2) 0.0733(18) Uani 1 1 d . . . . .
C34 C 0.4583(5) 0.7751(3) 0.2494(2) 0.0689(17) Uani 1 1 d . . . . .
C106 C -0.1211(9) 0.6351(6) 0.3586(6) 0.095(3) Uani 0.678(11) 1 d D U P A 1
H01C H -0.135734 0.618244 0.329746 0.114 Uiso 0.678(11) 1 calc R U P A 1
H01D H -0.144584 0.613604 0.387257 0.114 Uiso 0.678(11) 1 calc R U P A 1
C42 C 0.4818(5) 0.5872(3) 0.1942(2) 0.0765(19) Uani 1 1 d . . . . .
H13 H 0.479759 0.556553 0.173999 0.092 Uiso 1 1 calc R U . . .
C33 C 0.5020(5) 0.7277(3) 0.2758(3) 0.0744(18) Uani 1 1 d . . . . .
C68 C 0.2068(7) 0.9293(3) 0.1774(3) 0.103(2) Uani 1 1 d . U . . .
H58 H 0.188265 0.928945 0.211445 0.123 Uiso 1 1 calc R U . . .
C14 C 0.8460(6) 0.3504(3) 0.2542(3) 0.084(2) Uani 1 1 d . . . . .
C37 C 0.3540(6) 0.8518(3) 0.1868(3) 0.082(2) Uani 1 1 d . . . . .
O17 O 0.7993(12) 0.6371(7) 0.1806(5) 0.130(3) Uani 0.465(7) 1 d D U P C 1
C41 C 0.4402(5) 0.6433(3) 0.1822(2) 0.0777(19) Uani 1 1 d . . . . .
H21 H 0.409052 0.649888 0.154543 0.093 Uiso 1 1 calc R U . . .
C36 C 0.3886(6) 0.8745(3) 0.2265(3) 0.083(2) Uani 1 1 d . . . . .
C13 C 0.8962(7) 0.2957(3) 0.2305(3) 0.103(3) Uani 1 1 d . . . . .
H24 H 0.959115 0.277175 0.237134 0.123 Uiso 1 1 calc R U . . .
C49 C 0.4831(8) 0.8778(4) 0.3795(3) 0.111(3) Uani 1 1 d . . . . .
H54 H 0.458344 0.871801 0.412381 0.134 Uiso 1 1 calc R U . . .
N1 N -0.0780(8) 0.8109(5) 0.2541(5) 0.119(3) Uani 0.678(11) 1 d D U P A 1
C7 C 0.4650(6) 0.3724(3) 0.1682(3) 0.091(2) Uani 1 1 d . . . . .
C107 C 0.0348(9) 0.5714(5) 0.3515(5) 0.093(3) Uani 0.678(11) 1 d D U P A 1
H01E H 0.022677 0.552978 0.322743 0.112 Uiso 0.678(11) 1 calc R U P A 1
H01F H 0.010890 0.550697 0.380483 0.112 Uiso 0.678(11) 1 calc R U P A 1
C100 C 0.8120(7) 0.5110(4) 0.5367(3) 0.108(3) Uani 1 1 d . . . . .
H44A H 0.749711 0.498694 0.541831 0.162 Uiso 1 1 calc R U . . .
H44B H 0.826126 0.521380 0.567809 0.162 Uiso 1 1 calc R U . . .
H44C H 0.864758 0.479617 0.521930 0.162 Uiso 1 1 calc R U . . .
C72 C 0.3206(7) 0.8991(3) 0.1083(3) 0.104(2) Uani 1 1 d . U . . .
H59 H 0.382703 0.877846 0.093126 0.125 Uiso 1 1 calc R U . . .
C52 C 0.5493(6) 0.8933(3) 0.2840(3) 0.092(2) Uani 1 1 d . . . . .
H49 H 0.572529 0.900128 0.251130 0.110 Uiso 1 1 calc R U . . .
C50 C 0.5487(8) 0.9128(4) 0.3689(3) 0.105(3) Uani 1 1 d . . . . .
C82 C 0.3989(7) 0.7550(3) 0.0944(3) 0.105(3) Uani 1 1 d . . . . .
H50 H 0.467387 0.751002 0.093395 0.126 Uiso 1 1 calc R U . . .
O18 O 0.9108(13) 0.5238(8) 0.2050(4) 0.122(3) Uani 0.465(7) 1 d D U P C 1
C12 C 0.8531(7) 0.2700(3) 0.1980(3) 0.110(3) Uani 1 1 d D . . . .
C101 C 0.9081(6) 0.5779(5) 0.4935(3) 0.125(3) Uani 1 1 d . . . . .
H45A H 0.954545 0.546791 0.474501 0.187 Uiso 1 1 calc R U . . .
H45B H 0.929358 0.581524 0.524415 0.187 Uiso 1 1 calc R U . . .
H45C H 0.905721 0.614052 0.475759 0.187 Uiso 1 1 calc R U . . .
C119 C 0.2149(11) 0.5742(6) 0.2127(4) 0.092(2) Uani 0.678(11) 1 d D U P A 1
H02A H 0.267617 0.595864 0.209231 0.110 Uiso 0.678(11) 1 calc R U P A 1
H02B H 0.234037 0.543485 0.187872 0.110 Uiso 0.678(11) 1 calc R U P A 1
C95 C 1.1372(6) 0.3501(3) 0.3343(3) 0.096(2) Uani 1 1 d D U . . .
C69 C 0.1453(8) 0.9652(4) 0.1513(3) 0.121(3) Uani 1 1 d . U . . .
H64 H 0.085324 0.988223 0.167016 0.145 Uiso 1 1 calc R U . . .
C5 C 0.4714(6) 0.4570(3) 0.2111(3) 0.089(2) Uani 1 1 d . . . . .
H3 H 0.439860 0.494508 0.222916 0.107 Uiso 1 1 calc R U . . .
C102 C 0.7340(7) 0.6149(4) 0.5299(3) 0.111(3) Uani 1 1 d . . . . .
H46A H 0.731490 0.649350 0.509859 0.167 Uiso 1 1 calc R U . . .
H46B H 0.756336 0.621304 0.559942 0.167 Uiso 1 1 calc R U . . .
H46C H 0.668531 0.606560 0.537335 0.167 Uiso 1 1 calc R U . . .
C105 C -0.1706(11) 0.6942(7) 0.3633(6) 0.102(3) Uani 0.678(11) 1 d D U P A 1
H02C H -0.242187 0.696933 0.371426 0.123 Uiso 0.678(11) 1 calc R U P A 1
H02D H -0.150016 0.711825 0.390044 0.123 Uiso 0.678(11) 1 calc R U P A 1
C108 C 0.1443(9) 0.5684(5) 0.3481(4) 0.086(3) Uani 0.678(11) 1 d D U P A 1
H02E H 0.154105 0.590919 0.375012 0.104 Uiso 0.678(11) 1 calc R U P A 1
H02F H 0.177978 0.527963 0.352074 0.104 Uiso 0.678(11) 1 calc R U P A 1
C6 C 0.4188(5) 0.4269(3) 0.1880(3) 0.086(2) Uani 1 1 d . . . . .
H7 H 0.352209 0.443014 0.185689 0.103 Uiso 1 1 calc R U . . .
C113 C 0.2826(10) 0.6547(5) 0.3350(5) 0.089(3) Uani 0.678(11) 1 d D U P A 1
H02G H 0.248654 0.651591 0.368471 0.107 Uiso 0.678(11) 1 calc R U P A 1
H02H H 0.350102 0.658643 0.336300 0.107 Uiso 0.678(11) 1 calc R U P A 1
C57 C 0.3671(7) 0.9363(3) 0.2357(3) 0.097(2) Uani 1 1 d . U . . .
C141 C 1.0374(14) 0.6130(12) 0.0171(12) 0.117(3) Uani 0.465(7) 1 d D U P C 1
H02O H 1.054927 0.633947 0.042971 0.141 Uiso 0.465(7) 1 calc R U P C 1
H02P H 1.055929 0.631534 -0.014034 0.141 Uiso 0.465(7) 1 calc R U P C 1
C11 C 0.7611(6) 0.2939(3) 0.1885(3) 0.109(3) Uani 1 1 d . . . . .
H10 H 0.731558 0.274667 0.168117 0.130 Uiso 1 1 calc R U . . .
C114 C 0.2859(9) 0.6015(5) 0.3067(5) 0.091(3) Uani 0.678(11) 1 d D U P A 1
H02I H 0.321651 0.605075 0.273717 0.109 Uiso 0.678(11) 1 calc R U P A 1
H02J H 0.324087 0.567983 0.321909 0.109 Uiso 0.678(11) 1 calc R U P A 1
N4 N 0.6525(9) 0.3716(5) 0.4971(5) 0.102(2) Uani 0.513(3) 1 d D U P B 1
C120 C 0.2042(10) 0.5475(5) 0.2624(4) 0.087(3) Uani 0.678(11) 1 d D U P A 1
H02K H 0.147543 0.528885 0.266609 0.104 Uiso 0.678(11) 1 calc R U P A 1
H02L H 0.263590 0.517129 0.264423 0.104 Uiso 0.678(11) 1 calc R U P A 1
N6 N 1.0201(11) 0.4401(7) 0.1342(5) 0.117(3) Uani 0.465(7) 1 d D U P C 1
C118 C 0.1330(10) 0.6356(6) 0.1580(4) 0.098(2) Uani 0.678(11) 1 d D U P A 1
H02M H 0.148288 0.604322 0.133783 0.117 Uiso 0.678(11) 1 calc R U P A 1
H02N H 0.187073 0.656255 0.152439 0.117 Uiso 0.678(11) 1 calc R U P A 1
C142 C 1.090(2) 0.5532(14) 0.0160(9) 0.114(3) Uani 0.465(7) 1 d D U P C 1
H02Q H 1.066989 0.531261 -0.007151 0.136 Uiso 0.465(7) 1 calc R U P C 1
H02R H 1.161295 0.550764 0.005098 0.136 Uiso 0.465(7) 1 calc R U P C 1
C51 C 0.5834(7) 0.9176(3) 0.3191(4) 0.108(3) Uani 1 1 d . . . . .
H55 H 0.632788 0.938658 0.309516 0.130 Uiso 1 1 calc R U . . .
C58 C 0.3191(8) 0.9600(4) 0.2793(4) 0.120(3) Uani 1 1 d . U . . .
H52 H 0.302258 0.935252 0.304882 0.145 Uiso 1 1 calc R U . . .
C81 C 0.3663(8) 0.7431(4) 0.0524(3) 0.117(3) Uani 1 1 d . . . . .
H56 H 0.411888 0.728997 0.024343 0.141 Uiso 1 1 calc R U . . .
C87 C 0.4119(7) 0.3403(4) 0.1390(4) 0.121(3) Uani 1 1 d D U . . .
C149 C 0.8934(15) 0.3883(9) 0.1195(10) 0.126(3) Uani 0.465(7) 1 d D U P C 1
H02S H 0.883596 0.350934 0.109620 0.151 Uiso 0.465(7) 1 calc R U P C 1
H02T H 0.870217 0.393043 0.154701 0.151 Uiso 0.465(7) 1 calc R U P C 1
O9 O 0.7666(7) 0.2451(5) 0.3476(4) 0.118(3) Uani 0.513(3) 1 d D U P B 1
C78 C 0.2356(7) 0.7760(4) 0.1374(3) 0.111(3) Uani 1 1 d . . . . .
H51 H 0.191227 0.784116 0.166905 0.133 Uiso 1 1 calc R U . . .
C60 C 0.3172(10) 1.0561(4) 0.2524(5) 0.146(3) Uani 1 1 d . U . . .
C112 C 0.2427(11) 0.7559(6) 0.3301(5) 0.102(3) Uani 0.678(11) 1 d D U P A 1
H03A H 0.313103 0.754644 0.329360 0.122 Uiso 0.678(11) 1 calc R U P A 1
H03B H 0.208846 0.761659 0.363939 0.122 Uiso 0.678(11) 1 calc R U P A 1
C97 C 1.1307(17) 0.3276(10) 0.3867(6) 0.101(5) Uani 0.53(3) 1 d D U P D 1
H41A H 1.084942 0.356306 0.408459 0.151 Uiso 0.53(3) 1 calc R U P D 1
H41B H 1.195694 0.320328 0.396148 0.151 Uiso 0.53(3) 1 calc R U P D 1
H41C H 1.107310 0.291790 0.388718 0.151 Uiso 0.53(3) 1 calc R U P D 1
C148 C 0.7378(14) 0.4382(9) 0.1161(9) 0.125(3) Uani 0.465(7) 1 d D U P C 1
H03W H 0.719200 0.401764 0.110244 0.150 Uiso 0.465(7) 1 calc R U P C 1
H03X H 0.731997 0.442538 0.151377 0.150 Uiso 0.465(7) 1 calc R U P C 1
C98 C 1.195(2) 0.3973(12) 0.3298(11) 0.103(6) Uani 0.53(3) 1 d D U P D 1
H42A H 1.212915 0.406168 0.295694 0.154 Uiso 0.53(3) 1 calc R U P D 1
H42B H 1.254494 0.384135 0.344010 0.154 Uiso 0.53(3) 1 calc R U P D 1
H42C H 1.154531 0.431772 0.346892 0.154 Uiso 0.53(3) 1 calc R U P D 1
C121 C 0.4872(15) 0.2743(6) 0.3153(8) 0.114(3) Uani 0.513(3) 1 d D U P B 1
H03O H 0.425150 0.272304 0.336835 0.137 Uiso 0.513(3) 1 calc R U P B 1
H03P H 0.485076 0.257567 0.283866 0.137 Uiso 0.513(3) 1 calc R U P B 1
C62 C 0.3950(8) 0.9742(4) 0.2001(4) 0.122(3) Uani 1 1 d . U . . .
H53 H 0.431311 0.959861 0.169777 0.147 Uiso 1 1 calc R U . . .
C71 C 0.2614(8) 0.9339(4) 0.0805(3) 0.122(3) Uani 1 1 d . U . . .
H65 H 0.281776 0.934924 0.046564 0.147 Uiso 1 1 calc R U . . .
C91 C 0.9173(15) 0.2136(7) 0.1744(7) 0.160(6) Uani 0.432(12) 1 d D U P E 1
C70 C 0.1719(9) 0.9677(4) 0.1013(4) 0.138(3) Uani 1 1 d . U . . .
C53 C 0.5841(9) 0.9427(4) 0.4066(4) 0.143(4) Uani 1 1 d D U . . .
C116 C -0.0606(10) 0.7672(7) 0.1737(6) 0.113(3) Uani 0.678(11) 1 d D U P A 1
H03C H -0.120539 0.752440 0.184429 0.136 Uiso 0.678(11) 1 calc R U P A 1
H03D H -0.056431 0.776392 0.138932 0.136 Uiso 0.678(11) 1 calc R U P A 1
C59 C 0.2938(9) 1.0196(4) 0.2876(4) 0.139(3) Uani 1 1 d . U . . .
H60 H 0.259951 1.034312 0.318268 0.167 Uiso 1 1 calc R U . . .
C61 C 0.3692(9) 1.0340(4) 0.2094(5) 0.144(3) Uani 1 1 d . U . . .
H61 H 0.388829 1.059470 0.184960 0.173 Uiso 1 1 calc R U . . .
C104 C -0.2000(10) 0.7868(6) 0.3241(5) 0.110(3) Uani 0.678(11) 1 d D U P A 1
H03E H -0.270852 0.791185 0.336561 0.132 Uiso 0.678(11) 1 calc R U P A 1
H03F H -0.171399 0.806953 0.346306 0.132 Uiso 0.678(11) 1 calc R U P A 1
C140 C 0.8754(15) 0.6728(8) 0.0284(7) 0.125(3) Uani 0.465(7) 1 d D U P C 1
H03Y H 0.893411 0.693365 -0.001711 0.150 Uiso 0.465(7) 1 calc R U P C 1
H H 0.888886 0.693517 0.055560 0.150 Uiso 0.465(7) 1 calc R U P C 1
C133 C 0.5335(15) 0.1899(7) 0.3551(6) 0.124(3) Uani 0.513(3) 1 d D U P B 1
H03Q H 0.592157 0.160446 0.360126 0.149 Uiso 0.513(3) 1 calc R U P B 1
H03R H 0.502439 0.174182 0.331138 0.149 Uiso 0.513(3) 1 calc R U P B 1
C117 C 0.0409(11) 0.6757(7) 0.1512(5) 0.107(3) Uani 0.678(11) 1 d D U P A 1
H03G H 0.045005 0.687743 0.117079 0.129 Uiso 0.678(11) 1 calc R U P A 1
H03H H -0.014438 0.656251 0.159274 0.129 Uiso 0.678(11) 1 calc R U P A 1
C111 C 0.2001(10) 0.8045(6) 0.2998(6) 0.106(3) Uani 0.678(11) 1 d D U P A 1
H03I H 0.211731 0.840780 0.311093 0.127 Uiso 0.678(11) 1 calc R U P A 1
H03J H 0.233219 0.798044 0.265872 0.127 Uiso 0.678(11) 1 calc R U P A 1
C135 C 0.4416(14) 0.2251(10) 0.4836(7) 0.114(3) Uani 0.513(3) 1 d D U P B 1
H03S H 0.411717 0.191713 0.492781 0.136 Uiso 0.513(3) 1 calc R U P B 1
H03T H 0.388084 0.258950 0.480780 0.136 Uiso 0.513(3) 1 calc R U P B 1
C146 C 0.6362(16) 0.5822(9) 0.0760(9) 0.136(3) Uani 0.465(7) 1 d D U P C 1
H03Z H 0.568801 0.577872 0.089038 0.163 Uiso 0.465(7) 1 calc R U P C 1
HA H 0.642946 0.578481 0.040604 0.163 Uiso 0.465(7) 1 calc R U P C 1
C115 C -0.0640(11) 0.8201(6) 0.2022(6) 0.120(3) Uani 0.678(11) 1 d D U P A 1
H03K H -0.001974 0.833032 0.192100 0.144 Uiso 0.678(11) 1 calc R U P A 1
H03L H -0.118176 0.851165 0.194472 0.144 Uiso 0.678(11) 1 calc R U P A 1
C80 C 0.2628(8) 0.7526(5) 0.0525(3) 0.122(3) Uani 1 1 d . . . . .
N5 N 0.7311(12) 0.6532(6) 0.0827(6) 0.132(3) Uani 0.465(7) 1 d D U P C 1
C96 C 1.1823(17) 0.2958(9) 0.3039(10) 0.107(5) Uani 0.53(3) 1 d D U P D 1
H43A H 1.152447 0.264326 0.317549 0.161 Uiso 0.53(3) 1 calc R U P D 1
H43B H 1.253102 0.285372 0.303976 0.161 Uiso 0.53(3) 1 calc R U P D 1
H43C H 1.170270 0.302946 0.270739 0.161 Uiso 0.53(3) 1 calc R U P D 1
C129 C 0.8607(10) 0.2394(8) 0.3571(7) 0.112(3) Uani 0.513(3) 1 d D U P B 1
H03U H 0.905598 0.238344 0.325977 0.134 Uiso 0.513(3) 1 calc R U P B 1
H03V H 0.879496 0.201766 0.372858 0.134 Uiso 0.513(3) 1 calc R U P B 1
C55 C 0.526(2) 0.9315(18) 0.4561(7) 0.136(7) Uani 0.56(5) 1 d D U P F 1
H71A H 0.456395 0.948402 0.456898 0.204 Uiso 0.56(5) 1 calc R U P F 1
H71B H 0.549944 0.948943 0.481468 0.204 Uiso 0.56(5) 1 calc R U P F 1
H71C H 0.535520 0.890006 0.461407 0.204 Uiso 0.56(5) 1 calc R U P F 1
C152 C 0.7124(18) 0.6736(11) 0.1748(9) 0.132(4) Uani 0.465(7) 1 d D U P C 1
H03 H 0.698449 0.706816 0.197061 0.159 Uiso 0.465(7) 1 calc R U P C 1
HB H 0.658009 0.653330 0.182314 0.159 Uiso 0.465(7) 1 calc R U P C 1
C153 C 0.7792(18) 0.6092(12) 0.2262(7) 0.127(3) Uani 0.465(7) 1 d D U P C 1
H1 H 0.730222 0.585961 0.224475 0.152 Uiso 0.465(7) 1 calc R U P C 1
HC H 0.751300 0.638602 0.251758 0.152 Uiso 0.465(7) 1 calc R U P C 1
C147 C 0.6718(15) 0.4823(8) 0.1000(9) 0.133(3) Uani 0.465(7) 1 d D U P C 1
H2 H 0.653730 0.468184 0.070891 0.159 Uiso 0.465(7) 1 calc R U P C 1
HD H 0.612076 0.489132 0.124932 0.159 Uiso 0.465(7) 1 calc R U P C 1
C150 C 0.9984(15) 0.3892(9) 0.1085(7) 0.126(4) Uani 0.465(7) 1 d D U P C 1
H4 H 1.018066 0.392598 0.073207 0.152 Uiso 0.465(7) 1 calc R U P C 1
HE H 1.037618 0.352721 0.118981 0.152 Uiso 0.465(7) 1 calc R U P C 1
C110 C 0.0545(10) 0.8556(6) 0.2751(6) 0.115(3) Uani 0.678(11) 1 d D U P A 1
H03M H 0.087992 0.851361 0.241117 0.138 Uiso 0.678(11) 1 calc R U P A 1
H03N H 0.062651 0.892054 0.287874 0.138 Uiso 0.678(11) 1 calc R U P A 1
C88 C 0.3865(10) 0.3763(5) 0.0952(5) 0.133(4) Uani 0.763(9) 1 d D U P G 1
H25A H 0.350977 0.356394 0.076743 0.199 Uiso 0.763(9) 1 calc R U P G 1
H25B H 0.446930 0.381694 0.074741 0.199 Uiso 0.763(9) 1 calc R U P G 1
H25C H 0.345243 0.413773 0.105960 0.199 Uiso 0.763(9) 1 calc R U P G 1
O11 O 0.5048(9) 0.2139(5) 0.4383(5) 0.117(2) Uani 0.513(3) 1 d D U P B 1
C143 C 1.1325(14) 0.4714(8) 0.0627(6) 0.115(3) Uani 0.465(7) 1 d D U P C 1
H5 H 1.202730 0.471193 0.052093 0.138 Uiso 0.465(7) 1 calc R U P C 1
HF H 1.112059 0.447202 0.040128 0.138 Uiso 0.465(7) 1 calc R U P C 1
C79 C 0.2000(8) 0.7680(5) 0.0960(3) 0.126(3) Uani 1 1 d . . . . .
H57 H 0.131292 0.773216 0.097160 0.152 Uiso 1 1 calc R U . . .
C89 C 0.3186(9) 0.3306(5) 0.1725(5) 0.129(4) Uani 0.763(9) 1 d D U P G 1
H26A H 0.280303 0.367352 0.186571 0.193 Uiso 0.763(9) 1 calc R U P G 1
H26B H 0.337364 0.304078 0.198291 0.193 Uiso 0.763(9) 1 calc R U P G 1
H26C H 0.279010 0.314157 0.153722 0.193 Uiso 0.763(9) 1 calc R U P G 1
C126 C 0.6328(11) 0.4315(5) 0.4849(6) 0.106(3) Uani 0.513(3) 1 d D U P B 1
H04E H 0.687450 0.438717 0.460317 0.128 Uiso 0.513(3) 1 calc R U P B 1
H04F H 0.630768 0.454268 0.513975 0.128 Uiso 0.513(3) 1 calc R U P B 1
C83 C 0.2191(8) 0.7524(5) 0.0056(4) 0.152(3) Uani 1 1 d D U . . .
C109 C -0.0538(10) 0.8574(5) 0.2774(6) 0.117(3) Uani 0.678(11) 1 d D U P A 1
H04A H -0.084545 0.858288 0.311783 0.140 Uiso 0.678(11) 1 calc R U P A 1
H04B H -0.083850 0.893846 0.262800 0.140 Uiso 0.678(11) 1 calc R U P A 1
C56 C 0.572(3) 1.0067(6) 0.3952(15) 0.149(8) Uani 0.56(5) 1 d D U P F 1
H72A H 0.606377 1.011467 0.362539 0.224 Uiso 0.56(5) 1 calc R U P F 1
H72B H 0.599823 1.025122 0.418464 0.224 Uiso 0.56(5) 1 calc R U P F 1
H72C H 0.502243 1.024593 0.397306 0.224 Uiso 0.56(5) 1 calc R U P F 1
N3 N 0.5650(9) 0.2387(5) 0.3350(5) 0.115(2) Uani 0.513(3) 1 d D U P B 1
C64 C 0.3293(16) 1.1418(8) 0.3006(7) 0.173(6) Uani 0.585(12) 1 d D U P H 1
H78A H 0.398257 1.139874 0.287029 0.259 Uiso 0.585(12) 1 calc R U P H 1
H78B H 0.325277 1.116474 0.328680 0.259 Uiso 0.585(12) 1 calc R U P H 1
H78C H 0.297336 1.181372 0.310622 0.259 Uiso 0.585(12) 1 calc R U P H 1
C93 C 0.932(2) 0.1669(8) 0.2130(9) 0.168(7) Uani 0.432(12) 1 d D U P E 1
H1A H 0.962697 0.179893 0.237873 0.253 Uiso 0.432(12) 1 calc R U P E 1
H1B H 0.867753 0.159669 0.227698 0.253 Uiso 0.432(12) 1 calc R U P E 1
H1C H 0.973490 0.131515 0.198045 0.253 Uiso 0.432(12) 1 calc R U P E 1
C132 C 0.7519(10) 0.3516(7) 0.5039(6) 0.106(3) Uani 0.513(3) 1 d D U P B 1
H04G H 0.757719 0.315670 0.522807 0.127 Uiso 0.513(3) 1 calc R U P B 1
H04H H 0.770637 0.380601 0.522653 0.127 Uiso 0.513(3) 1 calc R U P B 1
C86 C 0.2560(13) 0.6890(6) -0.0108(5) 0.155(5) Uani 0.759(10) 1 d D U P I 1
H74A H 0.326086 0.676692 -0.009289 0.232 Uiso 0.759(10) 1 calc R U P I 1
H74B H 0.245755 0.685319 -0.044064 0.232 Uiso 0.759(10) 1 calc R U P I 1
H74C H 0.219672 0.664927 0.010395 0.232 Uiso 0.759(10) 1 calc R U P I 1
C103 C -0.1851(9) 0.8111(6) 0.2747(6) 0.120(3) Uani 0.678(11) 1 d D U P A 1
H04C H -0.223963 0.851093 0.275403 0.144 Uiso 0.678(11) 1 calc R U P A 1
H04D H -0.210724 0.788709 0.252840 0.144 Uiso 0.678(11) 1 calc R U P A 1
C136 C 0.4976(15) 0.2361(8) 0.5222(7) 0.112(3) Uani 0.513(3) 1 d D U P B 1
H04I H 0.457568 0.234384 0.554475 0.135 Uiso 0.513(3) 1 calc R U P B 1
H04J H 0.558877 0.206152 0.520617 0.135 Uiso 0.513(3) 1 calc R U P B 1
C84 C 0.1058(9) 0.7687(8) 0.0124(5) 0.148(5) Uani 0.759(10) 1 d D U P I 1
H75A H 0.078726 0.742083 0.035141 0.221 Uiso 0.759(10) 1 calc R U P I 1
H75B H 0.084696 0.766353 -0.018723 0.221 Uiso 0.759(10) 1 calc R U P I 1
H75C H 0.082354 0.807975 0.025108 0.221 Uiso 0.759(10) 1 calc R U P I 1
C134 C 0.4629(14) 0.1986(8) 0.4019(7) 0.123(3) Uani 0.513(3) 1 d D U P B 1
H04K H 0.404696 0.228922 0.397846 0.147 Uiso 0.513(3) 1 calc R U P B 1
H04L H 0.440595 0.162584 0.410632 0.147 Uiso 0.513(3) 1 calc R U P B 1
C145 C 0.6327(14) 0.6394(9) 0.0832(8) 0.133(3) Uani 0.465(7) 1 d D U P C 1
H04O H 0.590971 0.651646 0.114677 0.160 Uiso 0.465(7) 1 calc R U P C 1
H04P H 0.601224 0.662085 0.057821 0.160 Uiso 0.465(7) 1 calc R U P C 1
C139 C 0.7676(15) 0.6729(9) 0.0356(7) 0.127(3) Uani 0.465(7) 1 d D U P C 1
H04Q H 0.730334 0.712400 0.030875 0.153 Uiso 0.465(7) 1 calc R U P C 1
H04R H 0.756003 0.647962 0.010749 0.153 Uiso 0.465(7) 1 calc R U P C 1
C54 C 0.6932(16) 0.9116(17) 0.4090(14) 0.162(8) Uani 0.56(5) 1 d D U P F 1
H73A H 0.699042 0.869923 0.409692 0.243 Uiso 0.56(5) 1 calc R U P F 1
H73B H 0.712204 0.923756 0.438298 0.243 Uiso 0.56(5) 1 calc R U P F 1
H73C H 0.736455 0.921736 0.380632 0.243 Uiso 0.56(5) 1 calc R U P F 1
C85 C 0.2609(12) 0.7961(7) -0.0298(5) 0.145(4) Uani 0.759(10) 1 d D U P I 1
H76A H 0.277034 0.825672 -0.011311 0.217 Uiso 0.759(10) 1 calc R U P I 1
H76B H 0.211630 0.814077 -0.049431 0.217 Uiso 0.759(10) 1 calc R U P I 1
H76C H 0.320102 0.775804 -0.050867 0.217 Uiso 0.759(10) 1 calc R U P I 1
C63 C 0.2785(10) 1.1229(5) 0.2631(5) 0.179(4) Uani 1 1 d D U . . .
C144 C 1.1152(13) 0.4483(9) 0.1146(6) 0.120(3) Uani 0.465(7) 1 d D U P C 1
H04S H 1.162205 0.411026 0.115838 0.144 Uiso 0.465(7) 1 calc R U P C 1
H04T H 1.132215 0.475132 0.136189 0.144 Uiso 0.465(7) 1 calc R U P C 1
C131 C 0.8212(12) 0.3407(7) 0.4564(6) 0.105(3) Uani 0.513(3) 1 d D U P B 1
H04M H 0.807846 0.374795 0.435540 0.126 Uiso 0.513(3) 1 calc R U P B 1
H04N H 0.889396 0.335260 0.462291 0.126 Uiso 0.513(3) 1 calc R U P B 1
C92 C 0.868(2) 0.1947(10) 0.1346(9) 0.167(7) Uani 0.432(12) 1 d D U P E 1
H30A H 0.886774 0.152767 0.131275 0.250 Uiso 0.432(12) 1 calc R U P E 1
H30B H 0.890395 0.212264 0.103945 0.250 Uiso 0.432(12) 1 calc R U P E 1
H30C H 0.797020 0.207008 0.143239 0.250 Uiso 0.432(12) 1 calc R U P E 1
C155 C 0.9964(16) 0.4848(11) 0.2145(7) 0.118(3) Uani 0.465(7) 1 d D U P C 1
H79A H 0.989329 0.475598 0.249295 0.141 Uiso 0.465(7) 1 calc R U P C 1
H79B H 1.053614 0.502614 0.205924 0.141 Uiso 0.465(7) 1 calc R U P C 1
C137 C 0.5723(16) 0.3037(8) 0.5506(6) 0.107(3) Uani 0.513(3) 1 d D U P B 1
H83A H 0.635802 0.275677 0.548657 0.129 Uiso 0.513(3) 1 calc R U P B 1
H83B H 0.534267 0.301400 0.583257 0.129 Uiso 0.513(3) 1 calc R U P B 1
C156 C 1.0126(17) 0.4324(9) 0.1867(6) 0.120(3) Uani 0.465(7) 1 d D U P C 1
H77A H 0.957987 0.413090 0.198066 0.144 Uiso 0.465(7) 1 calc R U P C 1
H77B H 1.073673 0.406417 0.193332 0.144 Uiso 0.465(7) 1 calc R U P C 1
C154 C 0.8706(17) 0.5714(11) 0.2385(6) 0.120(3) Uani 0.465(7) 1 d D U P C 1
H80A H 0.920308 0.594547 0.238690 0.145 Uiso 0.465(7) 1 calc R U P C 1
H80B H 0.856033 0.556040 0.271441 0.145 Uiso 0.465(7) 1 calc R U P C 1
C138 C 0.5909(13) 0.3650(8) 0.5423(6) 0.106(3) Uani 0.513(3) 1 d D U P B 1
H82A H 0.527075 0.392555 0.543461 0.128 Uiso 0.513(3) 1 calc R U P B 1
H82B H 0.621857 0.374917 0.568916 0.128 Uiso 0.513(3) 1 calc R U P B 1
C125 C 0.5368(10) 0.4524(6) 0.4656(6) 0.106(3) Uani 0.513(3) 1 d D U P B 1
H84A H 0.482150 0.441497 0.487998 0.127 Uiso 0.513(3) 1 calc R U P B 1
H84B H 0.522403 0.494738 0.462670 0.127 Uiso 0.513(3) 1 calc R U P B 1
C151 C 0.7198(19) 0.6935(9) 0.1254(8) 0.134(3) Uani 0.465(7) 1 d D U P C 1
H81A H 0.776260 0.712240 0.119318 0.160 Uiso 0.465(7) 1 calc R U P C 1
H81B H 0.660490 0.724071 0.123764 0.160 Uiso 0.465(7) 1 calc R U P C 1
O7 O 0.4770(9) 0.3661(5) 0.3513(4) 0.104(3) Uani 0.513(3) 1 d D U P B 1
C122 C 0.4893(13) 0.3374(6) 0.3074(5) 0.107(3) Uani 0.513(3) 1 d D U P B 1
H85A H 0.552643 0.340535 0.287669 0.129 Uiso 0.513(3) 1 calc R U P B 1
H85B H 0.436295 0.355768 0.289438 0.129 Uiso 0.513(3) 1 calc R U P B 1
O8 O 0.5462(9) 0.4271(5) 0.4201(4) 0.103(3) Uani 0.513(3) 1 d D U P B 1
C130 C 0.8771(11) 0.2843(8) 0.3879(5) 0.112(3) Uani 0.513(3) 1 d D U P B 1
H86A H 0.945239 0.273788 0.394388 0.134 Uiso 0.513(3) 1 calc R U P B 1
H86B H 0.869330 0.321177 0.370188 0.134 Uiso 0.513(3) 1 calc R U P B 1
C127 C 0.6525(10) 0.2261(8) 0.3001(5) 0.128(3) Uani 0.513(3) 1 d D U P B 1
H88A H 0.652201 0.260639 0.279678 0.154 Uiso 0.513(3) 1 calc R U P B 1
H88B H 0.645216 0.195313 0.279124 0.154 Uiso 0.513(3) 1 calc R U P B 1
C128 C 0.7514(11) 0.2086(8) 0.3124(7) 0.129(3) Uani 0.513(3) 1 d D U P B 1
H87A H 0.761321 0.168754 0.324630 0.155 Uiso 0.513(3) 1 calc R U P B 1
H87B H 0.800432 0.209172 0.282889 0.155 Uiso 0.513(3) 1 calc R U P B 1
C123 C 0.4844(16) 0.4240(6) 0.3466(6) 0.104(3) Uani 0.513(3) 1 d D U P B 1
H90A H 0.432607 0.444693 0.328861 0.125 Uiso 0.513(3) 1 calc R U P B 1
H90B H 0.548399 0.425396 0.326708 0.125 Uiso 0.513(3) 1 calc R U P B 1
C124 C 0.4754(12) 0.4559(6) 0.3933(6) 0.106(3) Uani 0.513(3) 1 d D U P B 1
H89A H 0.484707 0.495405 0.386192 0.127 Uiso 0.513(3) 1 calc R U P B 1
H89B H 0.409089 0.458657 0.412301 0.127 Uiso 0.513(3) 1 calc R U P B 1
C90 C 0.4752(11) 0.2806(6) 0.1199(7) 0.149(5) Uani 0.763(9) 1 d D U P G 1
H97A H 0.439447 0.263367 0.099605 0.223 Uiso 0.763(9) 1 calc R U P G 1
H97B H 0.488353 0.255310 0.147313 0.223 Uiso 0.763(9) 1 calc R U P G 1
H97C H 0.537316 0.285608 0.100973 0.223 Uiso 0.763(9) 1 calc R U P G 1
C73 C 0.1138(10) 1.0152(6) 0.0698(4) 0.192(4) Uani 1 1 d D U . . .
C74 C 0.169(3) 1.0138(18) 0.0177(7) 0.186(9) Uani 0.353(18) 1 d D U P J 1
H94A H 0.186100 0.974355 0.005337 0.279 Uiso 0.353(18) 1 calc R U P J 1
H94B H 0.127306 1.038464 -0.002544 0.279 Uiso 0.353(18) 1 calc R U P J 1
H94C H 0.229153 1.027851 0.017164 0.279 Uiso 0.353(18) 1 calc R U P J 1
C66 C 0.2899(18) 1.1585(7) 0.2177(6) 0.185(7) Uani 0.585(12) 1 d D U P H 1
H95A H 0.333615 1.134584 0.191656 0.277 Uiso 0.585(12) 1 calc R U P H 1
H95B H 0.317883 1.190997 0.223830 0.277 Uiso 0.585(12) 1 calc R U P H 1
H95C H 0.225600 1.172839 0.208123 0.277 Uiso 0.585(12) 1 calc R U P H 1
C76 C 0.028(2) 0.9832(16) 0.0758(13) 0.205(9) Uani 0.353(18) 1 d D U P J 1
H93A H 0.051214 0.945366 0.060307 0.308 Uiso 0.353(18) 1 calc R U P J 1
H93B H 0.004246 0.978617 0.110161 0.308 Uiso 0.353(18) 1 calc R U P J 1
H93C H -0.025606 1.005676 0.060611 0.308 Uiso 0.353(18) 1 calc R U P J 1
C65 C 0.1673(11) 1.1392(8) 0.2845(8) 0.186(6) Uani 0.585(12) 1 d D U P H 1
H96A H 0.129521 1.128041 0.261789 0.279 Uiso 0.585(12) 1 calc R U P H 1
H96B H 0.155247 1.119150 0.315120 0.279 Uiso 0.585(12) 1 calc R U P H 1
H96C H 0.147265 1.180798 0.290113 0.279 Uiso 0.585(12) 1 calc R U P H 1
C75 C 0.083(3) 1.0750(9) 0.0931(13) 0.216(8) Uani 0.353(18) 1 d D U P J 1
H92A H 0.048640 1.072441 0.126065 0.325 Uiso 0.353(18) 1 calc R U P J 1
H92B H 0.141747 1.090177 0.093934 0.325 Uiso 0.353(18) 1 calc R U P J 1
H92C H 0.039900 1.100789 0.074226 0.325 Uiso 0.353(18) 1 calc R U P J 1
C94 C 1.0191(16) 0.2239(9) 0.1512(10) 0.179(7) Uani 0.432(12) 1 d D U P E 1
H98A H 1.047531 0.240448 0.175333 0.268 Uiso 0.432(12) 1 calc R U P E 1
H98B H 1.011741 0.250538 0.124157 0.268 Uiso 0.432(12) 1 calc R U P E 1
H98C H 1.062404 0.187340 0.139503 0.268 Uiso 0.432(12) 1 calc R U P E 1
C30A C 0.8377(15) 0.1725(8) 0.1680(10) 0.177(6) Uani 0.568(12) 1 d D U P E 2
H30D H 0.783396 0.193736 0.152691 0.265 Uiso 0.568(12) 1 calc R U P E 2
H30E H 0.873587 0.139233 0.147906 0.265 Uiso 0.568(12) 1 calc R U P E 2
H30F H 0.811785 0.159409 0.199878 0.265 Uiso 0.568(12) 1 calc R U P E 2
C27A C 0.9078(12) 0.2122(6) 0.1734(7) 0.160(5) Uani 0.568(12) 1 d D U P E 2
C98A C 0.9476(16) 0.2264(8) 0.1202(7) 0.177(6) Uani 0.568(12) 1 d D U P E 2
H98D H 0.966723 0.191026 0.100888 0.265 Uiso 0.568(12) 1 calc R U P E 2
H98E H 1.004740 0.243266 0.119516 0.265 Uiso 0.568(12) 1 calc R U P E 2
H98F H 0.896360 0.253730 0.106953 0.265 Uiso 0.568(12) 1 calc R U P E 2
C1A C 0.9945(17) 0.1819(8) 0.1970(9) 0.170(6) Uani 0.568(12) 1 d D U P E 2
H1AA H 0.972499 0.178140 0.231636 0.254 Uiso 0.568(12) 1 calc R U P E 2
H1AB H 1.045177 0.204465 0.191885 0.254 Uiso 0.568(12) 1 calc R U P E 2
H1AC H 1.021511 0.143686 0.182541 0.254 Uiso 0.568(12) 1 calc R U P E 2
C26A C 0.409(3) 0.2801(11) 0.1613(14) 0.129(7) Uani 0.237(9) 1 d D U P G 2
H26D H 0.475282 0.259471 0.164360 0.193 Uiso 0.237(9) 1 calc R U P G 2
H26E H 0.367563 0.284770 0.193267 0.193 Uiso 0.237(9) 1 calc R U P G 2
H26F H 0.381267 0.258290 0.140367 0.193 Uiso 0.237(9) 1 calc R U P G 2
C25A C 0.3085(17) 0.3697(15) 0.1353(14) 0.133(7) Uani 0.237(9) 1 d D U P G 2
H25D H 0.306430 0.409314 0.124605 0.199 Uiso 0.237(9) 1 calc R U P G 2
H25E H 0.267003 0.369772 0.166965 0.199 Uiso 0.237(9) 1 calc R U P G 2
H25F H 0.284448 0.349110 0.112005 0.199 Uiso 0.237(9) 1 calc R U P G 2
C97A C 0.467(2) 0.3267(18) 0.0865(8) 0.136(7) Uani 0.237(9) 1 d D U P G 2
H97D H 0.449772 0.293096 0.074291 0.204 Uiso 0.237(9) 1 calc R U P G 2
H97E H 0.538289 0.318499 0.086404 0.204 Uiso 0.237(9) 1 calc R U P G 2
H97F H 0.449168 0.359758 0.065857 0.204 Uiso 0.237(9) 1 calc R U P G 2
C78A C 0.261(2) 1.1328(14) 0.3174(6) 0.191(7) Uani 0.415(12) 1 d D U P H 2
H78D H 0.322606 1.117998 0.329773 0.287 Uiso 0.415(12) 1 calc R U P H 2
H78E H 0.211251 1.112696 0.333031 0.287 Uiso 0.415(12) 1 calc R U P H 2
H78F H 0.239041 1.174009 0.324314 0.287 Uiso 0.415(12) 1 calc R U P H 2
C96A C 0.1942(19) 1.1462(12) 0.2371(11) 0.196(7) Uani 0.415(12) 1 d D U P H 2
H96D H 0.214300 1.137150 0.202624 0.293 Uiso 0.415(12) 1 calc R U P H 2
H96E H 0.138949 1.128785 0.250118 0.293 Uiso 0.415(12) 1 calc R U P H 2
H96F H 0.174269 1.187983 0.241507 0.293 Uiso 0.415(12) 1 calc R U P H 2
C95A C 0.3745(16) 1.1423(10) 0.2393(10) 0.180(7) Uani 0.415(12) 1 d D U P H 2
H95D H 0.427504 1.126127 0.257328 0.270 Uiso 0.415(12) 1 calc R U P H 2
H95E H 0.393247 1.128454 0.205832 0.270 Uiso 0.415(12) 1 calc R U P H 2
H95F H 0.362618 1.184276 0.239763 0.270 Uiso 0.415(12) 1 calc R U P H 2
C93A C 0.0031(11) 1.0308(11) 0.0909(7) 0.202(7) Uani 0.647(18) 1 d D U P J 2
H93D H -0.030291 1.061520 0.071767 0.303 Uiso 0.647(18) 1 calc R U P J 2
H93E H -0.005709 1.043737 0.124366 0.303 Uiso 0.647(18) 1 calc R U P J 2
H93F H -0.024685 0.996836 0.089906 0.303 Uiso 0.647(18) 1 calc R U P J 2
C94A C 0.1281(19) 0.9962(11) 0.0176(5) 0.193(8) Uani 0.647(18) 1 d D U P J 2
H94D H 0.198303 0.986449 0.004428 0.289 Uiso 0.647(18) 1 calc R U P J 2
H94E H 0.100178 0.962491 0.015885 0.289 Uiso 0.647(18) 1 calc R U P J 2
H94F H 0.095093 1.027508 -0.001213 0.289 Uiso 0.647(18) 1 calc R U P J 2
C92A C 0.1491(19) 1.0724(8) 0.0714(9) 0.239(9) Uani 0.647(18) 1 d D U P J 2
H92D H 0.140217 1.085125 0.104927 0.359 Uiso 0.647(18) 1 calc R U P J 2
H92E H 0.218600 1.066179 0.057072 0.359 Uiso 0.647(18) 1 calc R U P J 2
H92F H 0.110588 1.101963 0.053087 0.359 Uiso 0.647(18) 1 calc R U P J 2
C76A C 0.166(3) 0.8140(10) -0.0069(15) 0.157(7) Uani 0.241(10) 1 d D U P I 2
H76D H 0.208886 0.840554 -0.006324 0.235 Uiso 0.241(10) 1 calc R U P I 2
H76E H 0.147988 0.813754 -0.039068 0.235 Uiso 0.241(10) 1 calc R U P I 2
H76F H 0.105909 0.826334 0.016941 0.235 Uiso 0.241(10) 1 calc R U P I 2
C74A C 0.301(2) 0.7334(19) -0.0393(10) 0.139(7) Uani 0.241(10) 1 d D U P I 2
H74D H 0.350610 0.756404 -0.040899 0.208 Uiso 0.241(10) 1 calc R U P I 2
H74E H 0.331778 0.692677 -0.036452 0.208 Uiso 0.241(10) 1 calc R U P I 2
H74F H 0.271763 0.739166 -0.068766 0.208 Uiso 0.241(10) 1 calc R U P I 2
C75A C 0.147(3) 0.7137(17) 0.0040(16) 0.156(7) Uani 0.241(10) 1 d D U P I 2
H75D H 0.124846 0.717574 -0.027359 0.233 Uiso 0.241(10) 1 calc R U P I 2
H75E H 0.179333 0.673664 0.008665 0.233 Uiso 0.241(10) 1 calc R U P I 2
H75F H 0.090208 0.725146 0.029682 0.233 Uiso 0.241(10) 1 calc R U P I 2
O03X O 0.4840(9) 0.2159(6) 0.4759(6) 0.112(3) Uani 0.487(3) 1 d D U P B 2
Rb Rb 0.5958(4) 0.2924(2) 0.42124(16) 0.0868(12) Uani 0.487(3) 1 d D . P B 2
O2A O 0.5500(9) 0.4099(5) 0.3961(5) 0.107(3) Uani 0.487(3) 1 d D U P B 2
O02Y O 0.7322(9) 0.2060(5) 0.3596(5) 0.124(3) Uani 0.487(3) 1 d D U P B 2
O23 O 0.5314(10) 0.3084(5) 0.5254(4) 0.102(3) Uani 0.487(3) 1 d D U P B 2
O00L O 0.8072(8) 0.2757(6) 0.4209(5) 0.107(3) Uani 0.487(3) 1 d D U P B 2
O86A O 0.4642(9) 0.3328(5) 0.3512(4) 0.109(3) Uani 0.487(3) 1 d D U P B 2
N02O N 0.6692(9) 0.3777(5) 0.4740(5) 0.104(3) Uani 0.487(3) 1 d D U P B 2
N0 N 0.5199(11) 0.2048(6) 0.3697(6) 0.121(3) Uani 0.487(3) 1 d D U P B 2
C84A C 0.5493(15) 0.4481(7) 0.4320(8) 0.103(3) Uani 0.487(3) 1 d D U P B 2
H84C H 0.495294 0.446153 0.458999 0.123 Uiso 0.487(3) 1 calc R U P B 2
H84D H 0.538616 0.487701 0.419299 0.123 Uiso 0.487(3) 1 calc R U P B 2
C89A C 0.4805(16) 0.4302(8) 0.3656(7) 0.104(3) Uani 0.487(3) 1 d D U P B 2
H89C H 0.493954 0.465295 0.348608 0.125 Uiso 0.487(3) 1 calc R U P B 2
H89D H 0.413484 0.439501 0.384522 0.125 Uiso 0.487(3) 1 calc R U P B 2
C03P C 0.8263(12) 0.1997(8) 0.3667(7) 0.123(3) Uani 0.487(3) 1 d D U P B 2
H6 H 0.869074 0.182052 0.337020 0.148 Uiso 0.487(3) 1 calc R U P B 2
HG H 0.836171 0.171209 0.392796 0.148 Uiso 0.487(3) 1 calc R U P B 2
C87A C 0.6962(13) 0.1541(7) 0.3569(8) 0.134(4) Uani 0.487(3) 1 d D U P B 2
H87C H 0.683835 0.137252 0.389317 0.161 Uiso 0.487(3) 1 calc R U P B 2
H87D H 0.744757 0.125389 0.335599 0.161 Uiso 0.487(3) 1 calc R U P B 2
C04B C 0.5050(14) 0.2608(8) 0.5503(6) 0.109(3) Uani 0.487(3) 1 d D U P B 2
H04U H 0.471012 0.271634 0.583512 0.131 Uiso 0.487(3) 1 calc R U P B 2
H04V H 0.563550 0.229671 0.551903 0.131 Uiso 0.487(3) 1 calc R U P B 2
C83A C 0.5979(14) 0.3296(9) 0.5486(6) 0.100(3) Uani 0.487(3) 1 d D U P B 2
H83C H 0.659945 0.300369 0.547092 0.120 Uiso 0.487(3) 1 calc R U P B 2
H83D H 0.569537 0.337914 0.582962 0.120 Uiso 0.487(3) 1 calc R U P B 2
C04N C 0.8274(13) 0.3290(8) 0.4279(7) 0.107(3) Uani 0.487(3) 1 d D U P B 2
H04W H 0.809894 0.354372 0.400800 0.129 Uiso 0.487(3) 1 calc R U P B 2
H04X H 0.898707 0.323912 0.427413 0.129 Uiso 0.487(3) 1 calc R U P B 2
C86A C 0.8626(14) 0.2481(9) 0.3786(7) 0.114(3) Uani 0.487(3) 1 d D U P B 2
H86C H 0.931854 0.235052 0.382928 0.137 Uiso 0.487(3) 1 calc R U P B 2
H86D H 0.860280 0.275783 0.351571 0.137 Uiso 0.487(3) 1 calc R U P B 2
C157 C 0.4356(13) 0.2415(8) 0.5205(7) 0.106(3) Uani 0.487(3) 1 d D U P B 2
H99A H 0.402474 0.213809 0.539707 0.127 Uiso 0.487(3) 1 calc R U P B 2
H99B H 0.384470 0.275367 0.514481 0.127 Uiso 0.487(3) 1 calc R U P B 2
C1B C 0.4201(13) 0.2006(8) 0.4483(7) 0.117(3) Uani 0.487(3) 1 d D U P B 2
H1BA H 0.373944 0.235461 0.439564 0.141 Uiso 0.487(3) 1 calc R U P B 2
H1BB H 0.381525 0.175136 0.467136 0.141 Uiso 0.487(3) 1 calc R U P B 2
C85A C 0.4701(18) 0.2910(7) 0.3166(8) 0.112(3) Uani 0.487(3) 1 d D U P B 2
H85C H 0.536132 0.282808 0.296601 0.135 Uiso 0.487(3) 1 calc R U P B 2
H85D H 0.421305 0.305059 0.295166 0.135 Uiso 0.487(3) 1 calc R U P B 2
C90A C 0.4899(17) 0.3828(8) 0.3298(7) 0.109(3) Uani 0.487(3) 1 d D U P B 2
H90C H 0.447358 0.397121 0.305556 0.131 Uiso 0.487(3) 1 calc R U P B 2
H90D H 0.558458 0.372694 0.312687 0.131 Uiso 0.487(3) 1 calc R U P B 2
C0 C 0.6469(12) 0.4325(6) 0.4498(7) 0.105(3) Uani 0.487(3) 1 d D U P B 2
H0A H 0.699532 0.432692 0.421761 0.126 Uiso 0.487(3) 1 calc R U P B 2
H0B H 0.649156 0.463115 0.472192 0.126 Uiso 0.487(3) 1 calc R U P B 2
C1C C 0.7728(11) 0.3582(7) 0.4750(7) 0.101(3) Uani 0.487(3) 1 d D U P B 2
H1CA H 0.782337 0.330987 0.501946 0.121 Uiso 0.487(3) 1 calc R U P B 2
H1CB H 0.800470 0.391483 0.480837 0.121 Uiso 0.487(3) 1 calc R U P B 2
C82A C 0.6187(15) 0.3860(7) 0.5227(6) 0.103(3) Uani 0.487(3) 1 d D U P B 2
H82C H 0.555524 0.413822 0.522863 0.124 Uiso 0.487(3) 1 calc R U P B 2
H82D H 0.658187 0.403161 0.541596 0.124 Uiso 0.487(3) 1 calc R U P B 2
C1D C 0.4794(15) 0.1700(7) 0.4032(6) 0.121(3) Uani 0.487(3) 1 d D U P B 2
H1DA H 0.532854 0.139569 0.412415 0.145 Uiso 0.487(3) 1 calc R U P B 2
H1DB H 0.436714 0.151011 0.387937 0.145 Uiso 0.487(3) 1 calc R U P B 2
C1E C 0.4498(13) 0.2357(7) 0.3423(7) 0.115(3) Uani 0.487(3) 1 d D U P B 2
H1EA H 0.385874 0.246000 0.364063 0.138 Uiso 0.487(3) 1 calc R U P B 2
H1EB H 0.442373 0.209252 0.317435 0.138 Uiso 0.487(3) 1 calc R U P B 2
C88A C 0.6030(12) 0.1714(8) 0.3367(7) 0.129(3) Uani 0.487(3) 1 d D U P B 2
H88C H 0.615128 0.194294 0.307272 0.155 Uiso 0.487(3) 1 calc R U P B 2
H88D H 0.584842 0.136253 0.327072 0.155 Uiso 0.487(3) 1 calc R U P B 2
C04F C 0.7675(13) 0.6653(8) 0.0121(6) 0.125(3) Uani 0.535(7) 1 d D U P C 2
H04Y H 0.731016 0.702612 0.001389 0.150 Uiso 0.535(7) 1 calc R U P C 2
HH H 0.760859 0.635131 -0.009636 0.150 Uiso 0.535(7) 1 calc R U P C 2
Rb5 Rb 0.8586(5) 0.5598(3) 0.1056(2) 0.140(2) Uani 0.535(7) 1 d D . P C 2
O00T O 0.6941(10) 0.5339(6) 0.0764(6) 0.133(3) Uani 0.535(7) 1 d D U P C 2
O25 O 1.0673(8) 0.5413(6) 0.0699(5) 0.113(3) Uani 0.535(7) 1 d D U P C 2
O0 O 0.8712(11) 0.5583(7) 0.2042(4) 0.122(3) Uani 0.535(7) 1 d D U P C 2
O19 O 0.8426(11) 0.4399(5) 0.0996(7) 0.125(3) Uani 0.535(7) 1 d D U P C 2
O01T O 0.7662(11) 0.6619(6) 0.1616(5) 0.130(3) Uani 0.535(7) 1 d D U P C 2
O00O O 0.9350(11) 0.6132(7) 0.0147(5) 0.122(3) Uani 0.535(7) 1 d D U P C 2
N02Q N 1.0016(10) 0.4644(7) 0.1481(4) 0.118(3) Uani 0.535(7) 1 d D U P C 2
N03N N 0.7236(10) 0.6543(6) 0.0605(5) 0.126(3) Uani 0.535(7) 1 d D U P C 2
C158 C 0.6452(14) 0.5763(8) 0.0504(7) 0.132(3) Uani 0.535(7) 1 d D U P C 2
H10A H 0.579423 0.568177 0.051559 0.159 Uiso 0.535(7) 1 calc R U P C 2
H10B H 0.678730 0.569643 0.016539 0.159 Uiso 0.535(7) 1 calc R U P C 2
C1F C 0.6848(14) 0.4785(8) 0.0762(7) 0.128(3) Uani 0.535(7) 1 d D U P C 2
H1FA H 0.700797 0.464745 0.042371 0.154 Uiso 0.535(7) 1 calc R U P C 2
H1FB H 0.615227 0.477961 0.087912 0.154 Uiso 0.535(7) 1 calc R U P C 2
C02S C 1.0924(18) 0.5558(12) 0.0195(8) 0.114(3) Uani 0.535(7) 1 d D U P C 2
H02U H 1.076231 0.527875 -0.001301 0.136 Uiso 0.535(7) 1 calc R U P C 2
H02V H 1.163619 0.554293 0.011371 0.136 Uiso 0.535(7) 1 calc R U P C 2
C03Y C 1.1283(13) 0.4882(8) 0.0808(5) 0.121(3) Uani 0.535(7) 1 d D U P C 2
H8 H 1.198148 0.490377 0.074060 0.145 Uiso 0.535(7) 1 calc R U P C 2
HI H 1.119324 0.456596 0.061262 0.145 Uiso 0.535(7) 1 calc R U P C 2
C79A C 0.9476(16) 0.5204(10) 0.2230(6) 0.117(3) Uani 0.535(7) 1 d D U P C 2
H79C H 0.927603 0.516620 0.258229 0.141 Uiso 0.535(7) 1 calc R U P C 2
H79D H 1.006668 0.536875 0.217743 0.141 Uiso 0.535(7) 1 calc R U P C 2
C80A C 0.8258(17) 0.6111(10) 0.2297(7) 0.126(3) Uani 0.535(7) 1 d D U P C 2
H80C H 0.875040 0.634952 0.228292 0.151 Uiso 0.535(7) 1 calc R U P C 2
H80D H 0.805460 0.602234 0.264060 0.151 Uiso 0.535(7) 1 calc R U P C 2
C02X C 0.8972(14) 0.4005(8) 0.1275(9) 0.127(3) Uani 0.535(7) 1 d D U P C 2
H02W H 0.899522 0.361193 0.116579 0.153 Uiso 0.535(7) 1 calc R U P C 2
H02X H 0.863758 0.404475 0.161503 0.153 Uiso 0.535(7) 1 calc R U P C 2
C1G C 0.7416(13) 0.4399(8) 0.1033(8) 0.126(3) Uani 0.535(7) 1 d D U P C 2
H1GA H 0.736876 0.400841 0.094706 0.152 Uiso 0.535(7) 1 calc R U P C 2
H1GB H 0.711336 0.446444 0.137580 0.152 Uiso 0.535(7) 1 calc R U P C 2
C1H C 0.6792(15) 0.6909(9) 0.1485(8) 0.134(4) Uani 0.535(7) 1 d D U P C 2
H1HA H 0.653849 0.727063 0.167126 0.160 Uiso 0.535(7) 1 calc R U P C 2
H1HB H 0.629714 0.667007 0.155060 0.160 Uiso 0.535(7) 1 calc R U P C 2
C1I C 0.7393(15) 0.6450(10) 0.2109(6) 0.130(3) Uani 0.535(7) 1 d D U P C 2
H1IA H 0.689076 0.621796 0.212528 0.156 Uiso 0.535(7) 1 calc R U P C 2
H1IB H 0.710409 0.679728 0.231130 0.156 Uiso 0.535(7) 1 calc R U P C 2
C02K C 1.0369(13) 0.6137(11) 0.0114(11) 0.118(3) Uani 0.535(7) 1 d D U P C 2
H02Y H 1.044899 0.640433 0.035827 0.142 Uiso 0.535(7) 1 calc R U P C 2
HJ H 1.062083 0.627182 -0.020895 0.142 Uiso 0.535(7) 1 calc R U P C 2
C1J C 0.8734(13) 0.6669(8) 0.0072(6) 0.124(3) Uani 0.535(7) 1 d D U P C 2
H1JA H 0.895553 0.680608 -0.025508 0.149 Uiso 0.535(7) 1 calc R U P C 2
H1JB H 0.880563 0.694989 0.030729 0.149 Uiso 0.535(7) 1 calc R U P C 2
C1K C 0.9995(14) 0.4079(8) 0.1252(7) 0.129(3) Uani 0.535(7) 1 d D U P C 2
H1KA H 1.031805 0.406899 0.091045 0.155 Uiso 0.535(7) 1 calc R U P C 2
H1KB H 1.036751 0.375687 0.142087 0.155 Uiso 0.535(7) 1 calc R U P C 2
C04K C 1.0954(13) 0.4780(9) 0.1358(6) 0.123(3) Uani 0.535(7) 1 d D U P C 2
H04Z H 1.144804 0.446297 0.146743 0.147 Uiso 0.535(7) 1 calc R U P C 2
HK H 1.095020 0.513040 0.153819 0.147 Uiso 0.535(7) 1 calc R U P C 2
C77A C 0.9715(16) 0.4644(9) 0.2009(5) 0.120(3) Uani 0.535(7) 1 d D U P C 2
H77C H 0.913600 0.446972 0.208513 0.144 Uiso 0.535(7) 1 calc R U P C 2
H77D H 1.025189 0.439818 0.215270 0.144 Uiso 0.535(7) 1 calc R U P C 2
C1L C 0.6293(13) 0.6355(7) 0.0583(7) 0.131(3) Uani 0.535(7) 1 d D U P C 2
H1LA H 0.583587 0.645809 0.089011 0.157 Uiso 0.535(7) 1 calc R U P C 2
H1LB H 0.598181 0.656306 0.032008 0.157 Uiso 0.535(7) 1 calc R U P C 2
C81A C 0.6983(15) 0.7033(7) 0.0967(7) 0.134(3) Uani 0.535(7) 1 d D U P C 2
H81C H 0.752757 0.723678 0.091191 0.161 Uiso 0.535(7) 1 calc R U P C 2
H81D H 0.639492 0.730579 0.088860 0.161 Uiso 0.535(7) 1 calc R U P C 2
C159 C -0.2090(18) 0.7821(11) 0.3007(10) 0.112(3) Uani 0.322(11) 1 d D U P A 2
H10C H -0.280142 0.784155 0.310234 0.135 Uiso 0.322(11) 1 calc R U P A 2
H10D H -0.190259 0.810112 0.320344 0.135 Uiso 0.322(11) 1 calc R U P A 2
Rb4 Rb 0.0576(5) 0.7006(3) 0.2728(3) 0.124(3) Uani 0.322(11) 1 d D . P A 2
O20 O 0.2240(14) 0.7191(8) 0.3061(9) 0.097(3) Uani 0.322(11) 1 d D U P A 2
O00C O 0.0369(16) 0.7053(9) 0.1733(5) 0.105(3) Uani 0.322(11) 1 d D U P A 2
O21 O -0.0175(14) 0.6405(9) 0.3552(8) 0.096(3) Uani 0.322(11) 1 d D U P A 2
O22 O 0.0800(14) 0.8163(6) 0.2839(8) 0.112(3) Uani 0.322(11) 1 d D U P A 2
O24 O 0.1446(17) 0.6007(7) 0.2102(6) 0.092(3) Uani 0.322(11) 1 d D U P A 2
O00G O -0.1524(10) 0.7229(9) 0.3086(8) 0.106(3) Uani 0.322(11) 1 d D U P A 2
N00Q N 0.1931(13) 0.6003(7) 0.3110(7) 0.085(3) Uani 0.322(11) 1 d D U P A 2
N01Y N -0.0806(13) 0.7992(8) 0.2323(8) 0.120(3) Uani 0.322(11) 1 d D U P A 2
C02I C 0.277(2) 0.6767(10) 0.3347(11) 0.093(3) Uani 0.322(11) 1 d D U P A 2
H02Z H 0.242245 0.679549 0.368523 0.112 Uiso 0.322(11) 1 calc R U P A 2
HL H 0.343088 0.683636 0.334345 0.112 Uiso 0.322(11) 1 calc R U P A 2
C1M C 0.223(2) 0.7766(10) 0.3183(11) 0.102(3) Uani 0.322(11) 1 d D U P A 2
H1MA H 0.290827 0.780108 0.319472 0.123 Uiso 0.322(11) 1 calc R U P A 2
H1MB H 0.183635 0.786019 0.350742 0.123 Uiso 0.322(11) 1 calc R U P A 2
C03B C -0.047(2) 0.7415(12) 0.1582(10) 0.108(3) Uani 0.322(11) 1 d D U P A 2
H9 H -0.106017 0.726500 0.169842 0.129 Uiso 0.322(11) 1 calc R U P A 2
HM H -0.037437 0.743745 0.122593 0.129 Uiso 0.322(11) 1 calc R U P A 2
C1N C 0.065(2) 0.6510(12) 0.1484(9) 0.105(3) Uani 0.322(11) 1 d D U P A 2
H1NA H 0.072927 0.657236 0.113122 0.127 Uiso 0.322(11) 1 calc R U P A 2
H1NB H 0.013919 0.628693 0.157632 0.127 Uiso 0.322(11) 1 calc R U P A 2
C01L C -0.1230(16) 0.6475(12) 0.3629(13) 0.097(3) Uani 0.322(11) 1 d D U P A 2
H01G H -0.140706 0.622874 0.339761 0.116 Uiso 0.322(11) 1 calc R U P A 2
H01H H -0.145443 0.634621 0.395907 0.116 Uiso 0.322(11) 1 calc R U P A 2
C01{ C 0.0374(18) 0.5844(10) 0.3605(11) 0.095(3) Uani 0.322(11) 1 d D U P A 2
H01I H 0.031051 0.559386 0.334398 0.115 Uiso 0.322(11) 1 calc R U P A 2
H01J H 0.012473 0.568374 0.391787 0.115 Uiso 0.322(11) 1 calc R U P A 2
C1O C 0.1809(18) 0.8184(11) 0.2824(12) 0.108(3) Uani 0.322(11) 1 d D U P A 2
H1OA H 0.185588 0.857656 0.290226 0.129 Uiso 0.322(11) 1 calc R U P A 2
H1OB H 0.218234 0.808269 0.249608 0.129 Uiso 0.322(11) 1 calc R U P A 2
C03V C 0.0367(18) 0.8557(10) 0.2509(12) 0.115(3) Uani 0.322(11) 1 d D U P A 2
H11 H 0.074798 0.847108 0.218084 0.138 Uiso 0.322(11) 1 calc R U P A 2
HN H 0.039214 0.895090 0.259641 0.138 Uiso 0.322(11) 1 calc R U P A 2
C1P C 0.231(2) 0.5677(12) 0.2240(8) 0.088(3) Uani 0.322(11) 1 d D U P A 2
H1PA H 0.282731 0.590095 0.218655 0.105 Uiso 0.322(11) 1 calc R U P A 2
H1PB H 0.254169 0.532568 0.203850 0.105 Uiso 0.322(11) 1 calc R U P A 2
C1Q C 0.158(2) 0.6192(12) 0.1614(7) 0.097(3) Uani 0.322(11) 1 d D U P A 2
H1QA H 0.185230 0.585331 0.139896 0.117 Uiso 0.322(11) 1 calc R U P A 2
H1QB H 0.206402 0.644079 0.156907 0.117 Uiso 0.322(11) 1 calc R U P A 2
C1R C -0.172(2) 0.7062(13) 0.3571(10) 0.101(3) Uani 0.322(11) 1 d D U P A 2
H1RA H -0.243938 0.710327 0.367102 0.121 Uiso 0.322(11) 1 calc R U P A 2
H1RB H -0.150092 0.731479 0.377946 0.121 Uiso 0.322(11) 1 calc R U P A 2
C02G C 0.1448(18) 0.5864(11) 0.3582(8) 0.089(3) Uani 0.322(11) 1 d D U P A 2
H02 H 0.148855 0.615414 0.381771 0.107 Uiso 0.322(11) 1 calc R U P A 2
HO H 0.180800 0.548641 0.368161 0.107 Uiso 0.322(11) 1 calc R U P A 2
C02N C 0.2851(16) 0.6177(10) 0.3153(11) 0.089(3) Uani 0.322(11) 1 d D U P A 2
H12 H 0.326250 0.614583 0.282950 0.107 Uiso 0.322(11) 1 calc R U P A 2
HP H 0.320642 0.589581 0.336315 0.107 Uiso 0.322(11) 1 calc R U P A 2
C02P C 0.213(2) 0.5511(9) 0.2771(8) 0.087(3) Uani 0.322(11) 1 d D U P A 2
H14 H 0.155722 0.532622 0.282792 0.105 Uiso 0.322(11) 1 calc R U P A 2
HQ H 0.270417 0.522425 0.284206 0.105 Uiso 0.322(11) 1 calc R U P A 2
C03L C -0.056(2) 0.7999(11) 0.1798(10) 0.114(3) Uani 0.322(11) 1 d D U P A 2
H15 H 0.006048 0.812478 0.170344 0.137 Uiso 0.322(11) 1 calc R U P A 2
HR H -0.108295 0.827875 0.166856 0.137 Uiso 0.322(11) 1 calc R U P A 2
C1S C -0.0695(18) 0.8529(9) 0.2508(12) 0.120(3) Uani 0.322(11) 1 d D U P A 2
H1SA H -0.105974 0.858709 0.284127 0.144 Uiso 0.322(11) 1 calc R U P A 2
H1SB H -0.099372 0.884735 0.230907 0.144 Uiso 0.322(11) 1 calc R U P A 2
C1T C -0.1864(15) 0.7955(12) 0.2486(10) 0.117(4) Uani 0.322(11) 1 d D U P A 2
H1TA H -0.229548 0.832575 0.242044 0.140 Uiso 0.322(11) 1 calc R U P A 2
H1TB H -0.201094 0.765458 0.229464 0.140 Uiso 0.322(11) 1 calc R U P A 2
C42A C 1.186(3) 0.3982(13) 0.3472(11) 0.105(7) Uani 0.47(3) 1 d D U P D 2
H42D H 1.150554 0.416236 0.377778 0.157 Uiso 0.47(3) 1 calc R U P D 2
H42E H 1.183666 0.427131 0.321612 0.157 Uiso 0.47(3) 1 calc R U P D 2
H42F H 1.254278 0.381709 0.350203 0.157 Uiso 0.47(3) 1 calc R U P D 2
C43A C 1.1998(16) 0.3233(13) 0.2864(7) 0.103(6) Uani 0.47(3) 1 d D U P D 2
H43D H 1.257714 0.295493 0.293398 0.155 Uiso 0.47(3) 1 calc R U P D 2
H43E H 1.220480 0.353720 0.265729 0.155 Uiso 0.47(3) 1 calc R U P D 2
H43F H 1.160558 0.303898 0.269811 0.155 Uiso 0.47(3) 1 calc R U P D 2
C41A C 1.142(2) 0.3055(10) 0.3733(9) 0.111(6) Uani 0.47(3) 1 d D U P D 2
H41D H 1.211263 0.287603 0.374480 0.167 Uiso 0.47(3) 1 calc R U P D 2
H41E H 1.108280 0.276062 0.366371 0.167 Uiso 0.47(3) 1 calc R U P D 2
H41F H 1.111339 0.323677 0.404468 0.167 Uiso 0.47(3) 1 calc R U P D 2
C72A C 0.530(4) 1.0059(8) 0.404(2) 0.150(8) Uani 0.44(5) 1 d D U P F 2
H72D H 0.501336 1.012156 0.374645 0.224 Uiso 0.44(5) 1 calc R U P F 2
H72E H 0.576462 1.030777 0.404169 0.224 Uiso 0.44(5) 1 calc R U P F 2
H72F H 0.477900 1.015100 0.432305 0.224 Uiso 0.44(5) 1 calc R U P F 2
C71A C 0.560(4) 0.930(2) 0.4606(6) 0.133(7) Uani 0.44(5) 1 d D U P F 2
H71D H 0.489635 0.942849 0.471744 0.200 Uiso 0.44(5) 1 calc R U P F 2
H71E H 0.595589 0.950740 0.478597 0.200 Uiso 0.44(5) 1 calc R U P F 2
H71F H 0.580607 0.888759 0.466039 0.200 Uiso 0.44(5) 1 calc R U P F 2
C73A C 0.6975(14) 0.937(2) 0.3920(16) 0.162(8) Uani 0.44(5) 1 d D U P F 2
H73D H 0.725369 0.903795 0.370758 0.243 Uiso 0.44(5) 1 calc R U P F 2
H73E H 0.727888 0.932273 0.421103 0.243 Uiso 0.44(5) 1 calc R U P F 2
H73F H 0.709969 0.971993 0.375147 0.243 Uiso 0.44(5) 1 calc R U P F 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
Rb1 O2 2.871(7) . ?
Rb1 O4 2.816(7) . ?
Rb1 O6 2.895(7) . ?
Rb1 O5 2.858(8) . ?
Rb1 O1 2.913(8) . ?
Rb1 N2 3.015(8) . ?
Rb1 O3 2.909(8) . ?
Rb1 N1 3.033(10) . ?
Rb2 O12 2.937(11) . ?
Rb2 O10 2.926(10) . ?
Rb2 N4 3.032(11) . ?
Rb2 O9 2.834(10) . ?
Rb2 O11 2.926(11) . ?
Rb2 N3 3.056(11) . ?
Rb2 O7 2.939(10) . ?
Rb2 O8 2.821(11) . ?
Rb3 O16 2.963(11) . ?
Rb3 O14 2.898(11) . ?
Rb3 O13 2.947(11) . ?
Rb3 O15 2.810(11) . ?
Rb3 O17 2.828(11) . ?
Rb3 O18 2.820(11) . ?
Rb3 N6 3.086(14) . ?
Rb3 N5 3.003(14) . ?
O2 C106 1.455(11) . ?
O2 C107 1.420(11) . ?
O4 C113 1.435(11) . ?
O4 C112 1.408(11) . ?
O6 C119 1.402(12) . ?
O6 C118 1.423(11) . ?
C4 C3 1.456(9) . ?
C4 C9 1.440(9) . ?
C4 C5 1.410(10) . ?
C3 C44 1.457(9) . ?
C3 C2 1.415(9) . ?
O16 C149 1.410(15) . ?
O16 C148 1.440(17) . ?
O12 C136 1.387(16) . ?
O12 C137 1.424(17) . ?
O5 C116 1.425(13) . ?
O5 C117 1.439(13) . ?
C16 H00C 0.9500 . ?
C16 C15 1.408(9) . ?
C16 C17 1.417(9) . ?
C24 C99 1.529(9) . ?
C24 C25 1.372(9) . ?
C24 C23 1.407(9) . ?
C15 C20 1.456(9) . ?
C15 C14 1.425(9) . ?
O1 C105 1.413(12) . ?
O1 C104 1.492(12) . ?
C20 C21 1.453(9) . ?
C20 C19 1.400(8) . ?
C29 C44 1.489(8) . ?
C29 C28 1.417(9) . ?
C29 C30 1.421(9) . ?
C44 C43 1.432(9) . ?
O14 C142 1.447(14) . ?
O14 C143 1.425(16) . ?
O10 C131 1.417(13) . ?
O10 C130 1.404(13) . ?
C9 C8 1.410(9) . ?
C9 C10 1.398(10) . ?
C99 C100 1.561(11) . ?
C99 C101 1.547(11) . ?
C99 C102 1.521(10) . ?
O13 C141 1.436(15) . ?
O13 C140 1.428(16) . ?
C28 C27 1.462(8) . ?
C28 C21 1.414(9) . ?
N2 C108 1.454(11) . ?
N2 C114 1.475(12) . ?
N2 C120 1.506(11) . ?
C2 C21 1.435(8) . ?
C2 C1 1.428(9) . ?
C30 C45 1.442(8) . ?
C30 C31 1.461(9) . ?
O15 C146 1.334(16) . ?
O15 C147 1.346(16) . ?
C27 C26 1.395(9) . ?
C27 C22 1.421(9) . ?
C25 H00U 0.9500 . ?
C25 C26 1.383(8) . ?
C45 C43 1.394(8) . ?
C45 C46 1.369(9) . ?
C43 C42 1.472(8) . ?
C26 H00Y 0.9500 . ?
C47 C35 1.513(9) . ?
C47 C48 1.385(10) . ?
C47 C52 1.386(11) . ?
C19 C22 1.447(9) . ?
C19 C18 1.450(9) . ?
C17 C18 1.425(10) . ?
C17 C95 1.533(10) . ?
C40 C46 1.419(8) . ?
C40 C39 1.443(9) . ?
C40 C41 1.449(9) . ?
O3 C111 1.432(14) . ?
O3 C110 1.409(14) . ?
C67 C68 1.376(11) . ?
C67 C37 1.497(9) . ?
C67 C72 1.372(11) . ?
C8 H015 0.9500 . ?
C8 C7 1.388(10) . ?
C32 H016 0.9500 . ?
C32 C31 1.342(9) . ?
C32 C33 1.445(9) . ?
C22 C23 1.418(8) . ?
C10 C1 1.455(9) . ?
C10 C11 1.514(11) . ?
C1 C14 1.409(9) . ?
C18 H01A 0.9500 . ?
C23 H01B 0.9500 . ?
C77 C38 1.479(9) . ?
C77 C82 1.369(11) . ?
C77 C78 1.427(11) . ?
C38 C39 1.396(9) . ?
C38 C37 1.397(9) . ?
C35 C34 1.409(9) . ?
C35 C36 1.403(9) . ?
C46 C33 1.447(9) . ?
C31 H19 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.400(10) . ?
C39 C34 1.481(8) . ?
C34 C33 1.416(9) . ?
C106 H01C 0.9900 . ?
C106 H01D 0.9900 . ?
C106 C105 1.429(13) . ?
C42 H13 0.9500 . ?
C42 C41 1.395(9) . ?
C68 H58 0.9500 . ?
C68 C69 1.371(10) . ?
C14 C13 1.464(10) . ?
C37 C36 1.458(9) . ?
O17 C152 1.38(3) . ?
O17 C153 1.44(2) . ?
C41 H21 0.9500 . ?
C36 C57 1.463(10) . ?
C13 H24 0.9500 . ?
C13 C12 1.407(10) . ?
C49 H54 0.9500 . ?
C49 C50 1.375(13) . ?
N1 C115 1.458(16) . ?
N1 C109 1.440(15) . ?
N1 C103 1.532(15) . ?
C7 C6 1.408(10) . ?
C7 C87 1.527(10) . ?
C107 H01E 0.9900 . ?
C107 H01F 0.9900 . ?
C107 C108 1.526(13) . ?
C100 H44A 0.9800 . ?
C100 H44B 0.9800 . ?
C100 H44C 0.9800 . ?
C72 H59 0.9500 . ?
C72 C71 1.371(10) . ?
C52 H49 0.9500 . ?
C52 C51 1.367(10) . ?
C50 C51 1.414(13) . ?
C50 C53 1.510(11) . ?
C82 H50 0.9500 . ?
C82 C81 1.399(10) . ?
O18 C155 1.42(2) . ?
O18 C154 1.45(2) . ?
C12 C11 1.371(11) . ?
C12 C91 1.546(16) . ?
C12 C27A 1.546(15) . ?
C101 H45A 0.9800 . ?
C101 H45B 0.9800 . ?
C101 H45C 0.9800 . ?
C119 H02A 0.9900 . ?
C119 H02B 0.9900 . ?
C119 C120 1.518(13) . ?
C95 C97 1.548(16) . ?
C95 C98 1.523(15) . ?
C95 C96 1.530(15) . ?
C95 C42A 1.546(16) . ?
C95 C43A 1.553(15) . ?
C95 C41A 1.504(16) . ?
C69 H64 0.9500 . ?
C69 C70 1.394(13) . ?
C5 H3 0.9500 . ?
C5 C6 1.390(9) . ?
C102 H46A 0.9800 . ?
C102 H46B 0.9800 . ?
C102 H46C 0.9800 . ?
C105 H02C 0.9900 . ?
C105 H02D 0.9900 . ?
C108 H02E 0.9900 . ?
C108 H02F 0.9900 . ?
C6 H7 0.9500 . ?
C113 H02G 0.9900 . ?
C113 H02H 0.9900 . ?
C113 C114 1.509(12) . ?
C57 C58 1.372(13) . ?
C57 C62 1.393(13) . ?
C141 H02O 0.9900 . ?
C141 H02P 0.9900 . ?
C141 C142 1.459(17) . ?
C11 H10 0.9500 . ?
C114 H02I 0.9900 . ?
C114 H02J 0.9900 . ?
N4 C126 1.436(11) . ?
N4 C132 1.429(12) . ?
N4 C138 1.441(14) . ?
C120 H02K 0.9900 . ?
C120 H02L 0.9900 . ?
N6 C150 1.547(18) . ?
N6 C144 1.422(18) . ?
N6 C156 1.470(17) . ?
C118 H02M 0.9900 . ?
C118 H02N 0.9900 . ?
C118 C117 1.475(15) . ?
C142 H02Q 0.9900 . ?
C142 H02R 0.9900 . ?
C51 H55 0.9500 . ?
C58 H52 0.9500 . ?
C58 C59 1.405(12) . ?
C81 H56 0.9500 . ?
C81 C80 1.435(13) . ?
C87 C88 1.527(11) . ?
C87 C89 1.547(13) . ?
C87 C90 1.564(12) . ?
C87 C26A 1.56(2) . ?
C87 C25A 1.50(2) . ?
C87 C97A 1.56(2) . ?
C149 H02S 0.9900 . ?
C149 H02T 0.9900 . ?
C149 C150 1.475(19) . ?
O9 C129 1.383(11) . ?
O9 C128 1.415(12) . ?
C78 H51 0.9500 . ?
C78 C79 1.381(11) . ?
C60 C59 1.345(16) . ?
C60 C61 1.360(16) . ?
C60 C63 1.588(15) . ?
C112 H03A 0.9900 . ?
C112 H03B 0.9900 . ?
C112 C111 1.494(15) . ?
C97 H41A 0.9800 . ?
C97 H41B 0.9800 . ?
C97 H41C 0.9800 . ?
C148 H03W 0.9900 . ?
C148 H03X 0.9900 . ?
C148 C147 1.365(18) . ?
C98 H42A 0.9800 . ?
C98 H42B 0.9800 . ?
C98 H42C 0.9800 . ?
C121 H03O 0.9900 . ?
C121 H03P 0.9900 . ?
C121 N3 1.416(14) . ?
C121 C122 1.523(16) . ?
C62 H53 0.9500 . ?
C62 C61 1.416(12) . ?
C71 H65 0.9500 . ?
C71 C70 1.389(14) . ?
C91 C93 1.535(12) . ?
C91 C92 1.541(12) . ?
C91 C94 1.550(13) . ?
C70 C73 1.588(15) . ?
C53 C55 1.539(14) . ?
C53 C56 1.530(13) . ?
C53 C54 1.574(14) . ?
C53 C72A 1.539(14) . ?
C53 C71A 1.535(14) . ?
C53 C73A 1.568(15) . ?
C116 H03C 0.9900 . ?
C116 H03D 0.9900 . ?
C116 C115 1.504(17) . ?
C59 H60 0.9500 . ?
C61 H61 0.9500 . ?
C104 H03E 0.9900 . ?
C104 H03F 0.9900 . ?
C104 C103 1.488(17) . ?
C140 H03Y 0.9900 . ?
C140 H 0.9900 . ?
C140 C139 1.508(19) . ?
C133 H03Q 0.9900 . ?
C133 H03R 0.9900 . ?
C133 N3 1.406(15) . ?
C133 C134 1.504(16) . ?
C117 H03G 0.9900 . ?
C117 H03H 0.9900 . ?
C111 H03I 0.9900 . ?
C111 H03J 0.9900 . ?
C135 H03S 0.9900 . ?
C135 H03T 0.9900 . ?
C135 O11 1.42(2) . ?
C135 C136 1.514(16) . ?
C146 H03Z 0.9900 . ?
C146 HA 0.9900 . ?
C146 C145 1.378(18) . ?
C115 H03K 0.9900 . ?
C115 H03L 0.9900 . ?
C80 C79 1.392(13) . ?
C80 C83 1.552(13) . ?
N5 C145 1.502(18) . ?
N5 C139 1.443(19) . ?
N5 C151 1.528(19) . ?
C96 H43A 0.9800 . ?
C96 H43B 0.9800 . ?
C96 H43C 0.9800 . ?
C129 H03U 0.9900 . ?
C129 H03V 0.9900 . ?
C129 C130 1.482(15) . ?
C55 H71A 0.9800 . ?
C55 H71B 0.9800 . ?
C55 H71C 0.9800 . ?
C152 H03 0.9900 . ?
C152 HB 0.9900 . ?
C152 C151 1.45(3) . ?
C153 H1 0.9900 . ?
C153 HC 0.9900 . ?
C153 C154 1.49(3) . ?
C147 H2 0.9900 . ?
C147 HD 0.9900 . ?
C150 H4 0.9900 . ?
C150 HE 0.9900 . ?
C110 H03M 0.9900 . ?
C110 H03N 0.9900 . ?
C110 C109 1.517(17) . ?
C88 H25A 0.9800 . ?
C88 H25B 0.9800 . ?
C88 H25C 0.9800 . ?
O11 C134 1.367(18) . ?
C143 H5 0.9900 . ?
C143 HF 0.9900 . ?
C143 C144 1.544(18) . ?
C79 H57 0.9500 . ?
C89 H26A 0.9800 . ?
C89 H26B 0.9800 . ?
C89 H26C 0.9800 . ?
C126 H04E 0.9900 . ?
C126 H04F 0.9900 . ?
C126 C125 1.527(10) . ?
C83 C86 1.546(12) . ?
C83 C84 1.547(12) . ?
C83 C85 1.560(12) . ?
C83 C76A 1.555(15) . ?
C83 C74A 1.568(15) . ?
C83 C75A 1.533(15) . ?
C109 H04A 0.9900 . ?
C109 H04B 0.9900 . ?
C56 H72A 0.9800 . ?
C56 H72B 0.9800 . ?
C56 H72C 0.9800 . ?
N3 C127 1.427(13) . ?
C64 H78A 0.9800 . ?
C64 H78B 0.9800 . ?
C64 H78C 0.9800 . ?
C64 C63 1.507(10) . ?
C93 H1A 0.9800 . ?
C93 H1B 0.9800 . ?
C93 H1C 0.9800 . ?
C132 H04G 0.9900 . ?
C132 H04H 0.9900 . ?
C132 C131 1.513(15) . ?
C86 H74A 0.9800 . ?
C86 H74B 0.9800 . ?
C86 H74C 0.9800 . ?
C103 H04C 0.9900 . ?
C103 H04D 0.9900 . ?
C136 H04I 0.9900 . ?
C136 H04J 0.9900 . ?
C84 H75A 0.9800 . ?
C84 H75B 0.9800 . ?
C84 H75C 0.9800 . ?
C134 H04K 0.9900 . ?
C134 H04L 0.9900 . ?
C145 H04O 0.9900 . ?
C145 H04P 0.9900 . ?
C139 H04Q 0.9900 . ?
C139 H04R 0.9900 . ?
C54 H73A 0.9800 . ?
C54 H73B 0.9800 . ?
C54 H73C 0.9800 . ?
C85 H76A 0.9800 . ?
C85 H76B 0.9800 . ?
C85 H76C 0.9800 . ?
C63 C66 1.519(10) . ?
C63 C65 1.556(10) . ?
C63 C78A 1.522(14) . ?
C63 C96A 1.502(14) . ?
C63 C95A 1.572(14) . ?
C144 H04S 0.9900 . ?
C144 H04T 0.9900 . ?
C131 H04M 0.9900 . ?
C131 H04N 0.9900 . ?
C92 H30A 0.9800 . ?
C92 H30B 0.9800 . ?
C92 H30C 0.9800 . ?
C155 H79A 0.9900 . ?
C155 H79B 0.9900 . ?
C155 C156 1.45(2) . ?
C137 H83A 0.9900 . ?
C137 H83B 0.9900 . ?
C137 C138 1.547(15) . ?
C156 H77A 0.9900 . ?
C156 H77B 0.9900 . ?
C154 H80A 0.9900 . ?
C154 H80B 0.9900 . ?
C138 H82A 0.9900 . ?
C138 H82B 0.9900 . ?
C125 H84A 0.9900 . ?
C125 H84B 0.9900 . ?
C125 O8 1.405(11) . ?
C151 H81A 0.9900 . ?
C151 H81B 0.9900 . ?
O7 C122 1.398(12) . ?
O7 C123 1.412(13) . ?
C122 H85A 0.9900 . ?
C122 H85B 0.9900 . ?
O8 C124 1.404(12) . ?
C130 H86A 0.9900 . ?
C130 H86B 0.9900 . ?
C127 H88A 0.9900 . ?
C127 H88B 0.9900 . ?
C127 C128 1.469(13) . ?
C128 H87A 0.9900 . ?
C128 H87B 0.9900 . ?
C123 H90A 0.9900 . ?
C123 H90B 0.9900 . ?
C123 C124 1.512(15) . ?
C124 H89A 0.9900 . ?
C124 H89B 0.9900 . ?
C90 H97A 0.9800 . ?
C90 H97B 0.9800 . ?
C90 H97C 0.9800 . ?
C73 C74 1.537(12) . ?
C73 C76 1.560(12) . ?
C73 C75 1.533(12) . ?
C73 C93A 1.548(13) . ?
C73 C94A 1.518(13) . ?
C73 C92A 1.561(14) . ?
C74 H94A 0.9800 . ?
C74 H94B 0.9800 . ?
C74 H94C 0.9800 . ?
C66 H95A 0.9800 . ?
C66 H95B 0.9800 . ?
C66 H95C 0.9800 . ?
C76 H93A 0.9800 . ?
C76 H93B 0.9800 . ?
C76 H93C 0.9800 . ?
C65 H96A 0.9800 . ?
C65 H96B 0.9800 . ?
C65 H96C 0.9800 . ?
C75 H92A 0.9800 . ?
C75 H92B 0.9800 . ?
C75 H92C 0.9800 . ?
C94 H98A 0.9800 . ?
C94 H98B 0.9800 . ?
C94 H98C 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C30A C27A 1.546(17) . ?
C27A C98A 1.56(2) . ?
C27A C1A 1.526(16) . ?
C98A H98D 0.9800 . ?
C98A H98E 0.9800 . ?
C98A H98F 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C97A H97D 0.9800 . ?
C97A H97E 0.9800 . ?
C97A H97F 0.9800 . ?
C78A H78D 0.9800 . ?
C78A H78E 0.9800 . ?
C78A H78F 0.9800 . ?
C96A H96D 0.9800 . ?
C96A H96E 0.9800 . ?
C96A H96F 0.9800 . ?
C95A H95D 0.9800 . ?
C95A H95E 0.9800 . ?
C95A H95F 0.9800 . ?
C93A H93D 0.9800 . ?
C93A H93E 0.9800 . ?
C93A H93F 0.9800 . ?
C94A H94D 0.9800 . ?
C94A H94E 0.9800 . ?
C94A H94F 0.9800 . ?
C92A H92D 0.9800 . ?
C92A H92E 0.9800 . ?
C92A H92F 0.9800 . ?
C76A H76D 0.9800 . ?
C76A H76E 0.9800 . ?
C76A H76F 0.9800 . ?
C74A H74D 0.9800 . ?
C74A H74E 0.9800 . ?
C74A H74F 0.9800 . ?
C75A H75D 0.9800 . ?
C75A H75E 0.9800 . ?
C75A H75F 0.9800 . ?
O03X Rb 2.916(13) . ?
O03X C157 1.41(2) . ?
O03X C1B 1.403(18) . ?
Rb O2A 2.829(11) . ?
Rb O02Y 2.886(10) . ?
Rb O23 2.929(10) . ?
Rb O00L 2.936(11) . ?
Rb O86A 2.937(10) . ?
Rb N02O 3.019(11) . ?
Rb N0 3.063(13) . ?
O2A C84A 1.379(16) . ?
O2A C89A 1.413(16) . ?
O02Y C03P 1.357(16) . ?
O02Y C87A 1.450(17) . ?
O23 C04B 1.405(16) . ?
O23 C83A 1.420(17) . ?
O00L C04N 1.391(17) . ?
O00L C86A 1.405(16) . ?
O86A C85A 1.396(17) . ?
O86A C90A 1.411(17) . ?
N02O C0 1.453(15) . ?
N02O C1C 1.444(15) . ?
N02O C82A 1.432(17) . ?
N0 C1D 1.373(19) . ?
N0 C1E 1.423(17) . ?
N0 C88A 1.464(18) . ?
C84A H84C 0.9900 . ?
C84A H84D 0.9900 . ?
C84A C0 1.517(17) . ?
C89A H89C 0.9900 . ?
C89A H89D 0.9900 . ?
C89A C90A 1.508(19) . ?
C03P H6 0.9900 . ?
C03P HG 0.9900 . ?
C03P C86A 1.44(2) . ?
C87A H87C 0.9900 . ?
C87A H87D 0.9900 . ?
C87A C88A 1.496(17) . ?
C04B H04U 0.9900 . ?
C04B H04V 0.9900 . ?
C04B C157 1.546(19) . ?
C83A H83C 0.9900 . ?
C83A H83D 0.9900 . ?
C83A C82A 1.571(18) . ?
C04N H04W 0.9900 . ?
C04N H04X 0.9900 . ?
C04N C1C 1.520(18) . ?
C86A H86C 0.9900 . ?
C86A H86D 0.9900 . ?
C157 H99A 0.9900 . ?
C157 H99B 0.9900 . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C1D 1.51(2) . ?
C85A H85C 0.9900 . ?
C85A H85D 0.9900 . ?
C85A C1E 1.55(2) . ?
C90A H90C 0.9900 . ?
C90A H90D 0.9900 . ?
C0 H0A 0.9900 . ?
C0 H0B 0.9900 . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C82A H82C 0.9900 . ?
C82A H82D 0.9900 . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
C88A H88C 0.9900 . ?
C88A H88D 0.9900 . ?
C04F H04Y 0.9900 . ?
C04F HH 0.9900 . ?
C04F N03N 1.442(18) . ?
C04F C1J 1.496(18) . ?
Rb5 O00T 2.799(11) . ?
Rb5 O25 2.899(10) . ?
Rb5 O0 2.810(10) . ?
Rb5 O19 2.936(10) . ?
Rb5 O01T 2.877(11) . ?
Rb5 O00O 2.966(10) . ?
Rb5 N02Q 3.053(13) . ?
Rb5 N03N 3.014(13) . ?
O00T C158 1.361(16) . ?
O00T C1F 1.358(15) . ?
O25 C02S 1.451(14) . ?
O25 C03Y 1.424(15) . ?
O0 C79A 1.41(2) . ?
O0 C80A 1.43(2) . ?
O19 C02X 1.392(14) . ?
O19 C1G 1.419(15) . ?
O01T C1H 1.38(2) . ?
O01T C1I 1.44(2) . ?
O00O C02K 1.435(15) . ?
O00O C1J 1.414(14) . ?
N02Q C1K 1.522(18) . ?
N02Q C04K 1.424(17) . ?
N02Q C77A 1.474(17) . ?
N03N C1L 1.515(18) . ?
N03N C81A 1.517(18) . ?
C158 H10A 0.9900 . ?
C158 H10B 0.9900 . ?
C158 C1L 1.400(17) . ?
C1F H1FA 0.9900 . ?
C1F H1FB 0.9900 . ?
C1F C1G 1.383(17) . ?
C02S H02U 0.9900 . ?
C02S H02V 0.9900 . ?
C02S C02K 1.463(15) . ?
C03Y H8 0.9900 . ?
C03Y HI 0.9900 . ?
C03Y C04K 1.568(18) . ?
C79A H79C 0.9900 . ?
C79A H79D 0.9900 . ?
C79A C77A 1.44(2) . ?
C80A H80C 0.9900 . ?
C80A H80D 0.9900 . ?
C80A C1I 1.48(3) . ?
C02X H02W 0.9900 . ?
C02X H02X 0.9900 . ?
C02X C1K 1.490(18) . ?
C1G H1GA 0.9900 . ?
C1G H1GB 0.9900 . ?
C1H H1HA 0.9900 . ?
C1H H1HB 0.9900 . ?
C1H C81A 1.47(3) . ?
C1I H1IA 0.9900 . ?
C1I H1IB 0.9900 . ?
C02K H02Y 0.9900 . ?
C02K HJ 0.9900 . ?
C1J H1JA 0.9900 . ?
C1J H1JB 0.9900 . ?
C1K H1KA 0.9900 . ?
C1K H1KB 0.9900 . ?
C04K H04Z 0.9900 . ?
C04K HK 0.9900 . ?
C77A H77C 0.9900 . ?
C77A H77D 0.9900 . ?
C1L H1LA 0.9900 . ?
C1L H1LB 0.9900 . ?
C81A H81C 0.9900 . ?
C81A H81D 0.9900 . ?
C159 H10C 0.9900 . ?
C159 H10D 0.9900 . ?
C159 O00G 1.492(17) . ?
C159 C1T 1.48(2) . ?
Rb4 O20 2.809(12) . ?
Rb4 O00C 2.860(13) . ?
Rb4 O21 2.864(12) . ?
Rb4 O22 2.885(13) . ?
Rb4 O24 2.921(12) . ?
Rb4 O00G 2.914(13) . ?
Rb4 N00Q 3.011(12) . ?
Rb4 N01Y 3.036(14) . ?
O20 C02I 1.431(17) . ?
O20 C1M 1.424(17) . ?
O00C C03B 1.422(18) . ?
O00C C1N 1.438(18) . ?
O21 C01L 1.448(16) . ?
O21 C01{ 1.408(16) . ?
O22 C1O 1.437(19) . ?
O22 C03V 1.415(19) . ?
O24 C1P 1.408(17) . ?
O24 C1Q 1.423(17) . ?
O00G C1R 1.408(18) . ?
N00Q C02G 1.453(16) . ?
N00Q C02N 1.480(17) . ?
N00Q C02P 1.484(16) . ?
N01Y C03L 1.46(2) . ?
N01Y C1S 1.45(2) . ?
N01Y C1T 1.515(19) . ?
C02I H02Z 0.9900 . ?
C02I HL 0.9900 . ?
C02I C02N 1.500(18) . ?
C1M H1MA 0.9900 . ?
C1M H1MB 0.9900 . ?
C1M C1O 1.50(2) . ?
C03B H9 0.9900 . ?
C03B HM 0.9900 . ?
C03B C03L 1.51(2) . ?
C1N H1NA 0.9900 . ?
C1N H1NB 0.9900 . ?
C1N C1Q 1.47(2) . ?
C01L H01G 0.9900 . ?
C01L H01H 0.9900 . ?
C01L C1R 1.439(17) . ?
C01{ H01I 0.9900 . ?
C01{ H01J 0.9900 . ?
C01{ C02G 1.526(18) . ?
C1O H1OA 0.9900 . ?
C1O H1OB 0.9900 . ?
C03V H11 0.9900 . ?
C03V HN 0.9900 . ?
C03V C1S 1.52(2) . ?
C1P H1PA 0.9900 . ?
C1P H1PB 0.9900 . ?
C1P C02P 1.527(18) . ?
C1Q H1QA 0.9900 . ?
C1Q H1QB 0.9900 . ?
C1R H1RA 0.9900 . ?
C1R H1RB 0.9900 . ?
C02G H02 0.9900 . ?
C02G HO 0.9900 . ?
C02N H12 0.9900 . ?
C02N HP 0.9900 . ?
C02P H14 0.9900 . ?
C02P HQ 0.9900 . ?
C03L H15 0.9900 . ?
C03L HR 0.9900 . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1T H1TA 0.9900 . ?
C1T H1TB 0.9900 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C72A H72D 0.9800 . ?
C72A H72E 0.9800 . ?
C72A H72F 0.9800 . ?
C71A H71D 0.9800 . ?
C71A H71E 0.9800 . ?
C71A H71F 0.9800 . ?
C73A H73D 0.9800 . ?
C73A H73E 0.9800 . ?
C73A H73F 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
O2 Rb1 O6 97.4(3) . . ?
O2 Rb1 O1 59.4(2) . . ?
O2 Rb1 N2 60.9(2) . . ?
O2 Rb1 O3 119.3(3) . . ?
O2 Rb1 N1 118.5(3) . . ?
O4 Rb1 O2 96.7(3) . . ?
O4 Rb1 O6 101.4(3) . . ?
O4 Rb1 O5 124.7(3) . . ?
O4 Rb1 O1 134.8(3) . . ?
O4 Rb1 N2 60.5(2) . . ?
O4 Rb1 O3 59.3(2) . . ?
O4 Rb1 N1 119.8(3) . . ?
O6 Rb1 O1 118.2(3) . . ?
O6 Rb1 N2 61.6(2) . . ?
O6 Rb1 O3 138.9(3) . . ?
O6 Rb1 N1 118.5(3) . . ?
O5 Rb1 O2 134.9(3) . . ?
O5 Rb1 O6 60.6(2) . . ?
O5 Rb1 O1 94.8(3) . . ?
O5 Rb1 N2 121.6(2) . . ?
O5 Rb1 O3 98.8(3) . . ?
O5 Rb1 N1 58.7(3) . . ?
O1 Rb1 N2 119.6(3) . . ?
O1 Rb1 N1 59.8(3) . . ?
N2 Rb1 N1 179.4(3) . . ?
O3 Rb1 O1 97.3(3) . . ?
O3 Rb1 N2 119.3(3) . . ?
O3 Rb1 N1 61.0(3) . . ?
O12 Rb2 N4 59.9(4) . . ?
O12 Rb2 N3 118.9(4) . . ?
O12 Rb2 O7 116.4(4) . . ?
O10 Rb2 O12 97.7(4) . . ?
O10 Rb2 N4 60.5(3) . . ?
O10 Rb2 N3 119.8(3) . . ?
O10 Rb2 O7 140.8(4) . . ?
N4 Rb2 N3 178.6(4) . . ?
O9 Rb2 O12 136.5(4) . . ?
O9 Rb2 O10 59.9(3) . . ?
O9 Rb2 N4 119.8(3) . . ?
O9 Rb2 O11 97.5(4) . . ?
O9 Rb2 N3 60.7(3) . . ?
O9 Rb2 O7 101.0(3) . . ?
O11 Rb2 O12 60.1(4) . . ?
O11 Rb2 O10 120.5(4) . . ?
O11 Rb2 N4 119.2(4) . . ?
O11 Rb2 N3 59.4(4) . . ?
O11 Rb2 O7 94.2(4) . . ?
O7 Rb2 N4 119.9(3) . . ?
O7 Rb2 N3 60.9(3) . . ?
O8 Rb2 O12 93.9(4) . . ?
O8 Rb2 O10 101.1(4) . . ?
O8 Rb2 N4 60.6(3) . . ?
O8 Rb2 O9 125.1(4) . . ?
O8 Rb2 O11 132.1(4) . . ?
O8 Rb2 N3 120.3(3) . . ?
O8 Rb2 O7 60.0(3) . . ?
O16 Rb3 N6 59.5(4) . . ?
O16 Rb3 N5 119.5(4) . . ?
O14 Rb3 O16 97.5(4) . . ?
O14 Rb3 O13 58.6(3) . . ?
O14 Rb3 N6 59.9(4) . . ?
O14 Rb3 N5 118.4(4) . . ?
O13 Rb3 O16 118.4(5) . . ?
O13 Rb3 N6 117.2(4) . . ?
O13 Rb3 N5 60.6(4) . . ?
O15 Rb3 O16 58.5(4) . . ?
O15 Rb3 O14 137.3(5) . . ?
O15 Rb3 O13 99.6(5) . . ?
O15 Rb3 O17 99.1(5) . . ?
O15 Rb3 O18 118.1(5) . . ?
O15 Rb3 N6 117.2(4) . . ?
O15 Rb3 N5 62.3(4) . . ?
O17 Rb3 O16 136.6(5) . . ?
O17 Rb3 O14 119.8(5) . . ?
O17 Rb3 O13 100.7(5) . . ?
O17 Rb3 N6 119.5(5) . . ?
O17 Rb3 N5 63.2(5) . . ?
O18 Rb3 O16 93.7(5) . . ?
O18 Rb3 O14 96.6(5) . . ?
O18 Rb3 O13 140.1(5) . . ?
O18 Rb3 O17 62.7(5) . . ?
O18 Rb3 N6 57.8(4) . . ?
O18 Rb3 N5 125.0(5) . . ?
N5 Rb3 N6 177.2(4) . . ?
C106 O2 Rb1 112.1(7) . . ?
C107 O2 Rb1 114.2(6) . . ?
C107 O2 C106 111.0(9) . . ?
C113 O4 Rb1 120.2(6) . . ?
C112 O4 Rb1 119.6(7) . . ?
C112 O4 C113 112.4(8) . . ?
C119 O6 Rb1 112.2(6) . . ?
C119 O6 C118 113.3(9) . . ?
C118 O6 Rb1 110.9(7) . . ?
C9 C4 C3 119.5(6) . . ?
C5 C4 C3 123.1(7) . . ?
C5 C4 C9 116.9(6) . . ?
C4 C3 C44 123.0(6) . . ?
C2 C3 C4 118.9(6) . . ?
C2 C3 C44 118.1(6) . . ?
C149 O16 Rb3 114.9(10) . . ?
C149 O16 C148 106.2(14) . . ?
C148 O16 Rb3 102.9(11) . . ?
C136 O12 Rb2 112.0(10) . . ?
C136 O12 C137 113.2(12) . . ?
C137 O12 Rb2 113.9(10) . . ?
C116 O5 Rb1 119.3(8) . . ?
C116 O5 C117 111.9(9) . . ?
C117 O5 Rb1 114.5(7) . . ?
C15 C16 H00C 119.3 . . ?
C15 C16 C17 121.4(7) . . ?
C17 C16 H00C 119.3 . . ?
C25 C24 C99 122.7(6) . . ?
C25 C24 C23 116.8(6) . . ?
C23 C24 C99 120.3(6) . . ?
C16 C15 C20 119.8(6) . . ?
C16 C15 C14 121.9(6) . . ?
C14 C15 C20 118.3(6) . . ?
C105 O1 Rb1 113.3(7) . . ?
C105 O1 C104 113.0(9) . . ?
C104 O1 Rb1 115.6(7) . . ?
C21 C20 C15 120.1(6) . . ?
C19 C20 C15 118.2(6) . . ?
C19 C20 C21 121.7(6) . . ?
C28 C29 C44 119.1(6) . . ?
C28 C29 C30 132.0(6) . . ?
C30 C29 C44 108.2(5) . . ?
C3 C44 C29 118.8(5) . . ?
C43 C44 C3 133.6(6) . . ?
C43 C44 C29 107.4(6) . . ?
C142 O14 Rb3 114.9(11) . . ?
C143 O14 Rb3 118.1(10) . . ?
C143 O14 C142 109.2(14) . . ?
C131 O10 Rb2 109.4(8) . . ?
C130 O10 Rb2 110.5(9) . . ?
C130 O10 C131 109.8(12) . . ?
C8 C9 C4 117.2(6) . . ?
C10 C9 C4 119.9(6) . . ?
C10 C9 C8 122.8(7) . . ?
C24 C99 C100 111.3(6) . . ?
C24 C99 C101 110.2(6) . . ?
C101 C99 C100 106.1(7) . . ?
C102 C99 C24 112.9(6) . . ?
C102 C99 C100 108.1(7) . . ?
C102 C99 C101 107.9(7) . . ?
C141 O13 Rb3 112.8(10) . . ?
C140 O13 Rb3 110.8(10) . . ?
C140 O13 C141 113.6(15) . . ?
C29 C28 C27 123.5(6) . . ?
C21 C28 C29 118.9(6) . . ?
C21 C28 C27 117.5(6) . . ?
C108 N2 Rb1 108.5(6) . . ?
C108 N2 C114 111.7(8) . . ?
C108 N2 C120 111.3(8) . . ?
C114 N2 Rb1 108.5(6) . . ?
C114 N2 C120 108.1(8) . . ?
C120 N2 Rb1 108.6(6) . . ?
C3 C2 C21 119.9(6) . . ?
C3 C2 C1 120.9(6) . . ?
C1 C2 C21 119.1(6) . . ?
C29 C30 C45 105.2(5) . . ?
C29 C30 C31 140.5(6) . . ?
C45 C30 C31 112.3(6) . . ?
C146 O15 Rb3 113.6(11) . . ?
C146 O15 C147 129.5(15) . . ?
C147 O15 Rb3 116.0(11) . . ?
C26 C27 C28 121.7(6) . . ?
C26 C27 C22 118.4(6) . . ?
C22 C27 C28 119.8(6) . . ?
C24 C25 H00U 118.8 . . ?
C24 C25 C26 122.3(6) . . ?
C26 C25 H00U 118.8 . . ?
C43 C45 C30 112.8(6) . . ?
C46 C45 C30 122.5(6) . . ?
C46 C45 C43 124.2(6) . . ?
C28 C21 C20 119.3(6) . . ?
C28 C21 C2 121.6(6) . . ?
C2 C21 C20 119.0(6) . . ?
C44 C43 C42 138.9(6) . . ?
C45 C43 C44 106.4(5) . . ?
C45 C43 C42 114.2(6) . . ?
C27 C26 H00Y 119.3 . . ?
C25 C26 C27 121.5(6) . . ?
C25 C26 H00Y 119.3 . . ?
C48 C47 C35 122.9(8) . . ?
C48 C47 C52 115.9(7) . . ?
C52 C47 C35 121.1(7) . . ?
C20 C19 C22 118.1(6) . . ?
C20 C19 C18 121.4(6) . . ?
C22 C19 C18 120.5(6) . . ?
C16 C17 C18 119.1(6) . . ?
C16 C17 C95 119.9(7) . . ?
C18 C17 C95 120.7(6) . . ?
C46 C40 C39 105.6(6) . . ?
C46 C40 C41 114.9(6) . . ?
C39 C40 C41 139.1(6) . . ?
C111 O3 Rb1 110.7(7) . . ?
C110 O3 Rb1 113.4(7) . . ?
C110 O3 C111 112.1(9) . . ?
C68 C67 C37 121.7(7) . . ?
C72 C67 C68 115.7(7) . . ?
C72 C67 C37 122.6(7) . . ?
C9 C8 H015 117.6 . . ?
C7 C8 C9 124.7(7) . . ?
C7 C8 H015 117.6 . . ?
C31 C32 H016 118.9 . . ?
C31 C32 C33 122.2(6) . . ?
C33 C32 H016 118.9 . . ?
C27 C22 C19 120.4(6) . . ?
C23 C22 C27 118.0(6) . . ?
C23 C22 C19 121.2(5) . . ?
C9 C10 C1 120.6(7) . . ?
C9 C10 C11 120.9(6) . . ?
C1 C10 C11 118.5(6) . . ?
C2 C1 C10 118.5(6) . . ?
C14 C1 C2 121.3(6) . . ?
C14 C1 C10 120.1(6) . . ?
C19 C18 H01A 120.5 . . ?
C17 C18 C19 119.0(6) . . ?
C17 C18 H01A 120.5 . . ?
C24 C23 C22 122.7(6) . . ?
C24 C23 H01B 118.6 . . ?
C22 C23 H01B 118.6 . . ?
C82 C77 C38 122.3(7) . . ?
C82 C77 C78 116.5(7) . . ?
C78 C77 C38 120.8(7) . . ?
C39 C38 C77 120.7(6) . . ?
C39 C38 C37 120.6(6) . . ?
C37 C38 C77 118.7(6) . . ?
C34 C35 C47 119.7(6) . . ?
C36 C35 C47 117.4(6) . . ?
C36 C35 C34 122.9(6) . . ?
C45 C46 C40 123.2(6) . . ?
C45 C46 C33 124.2(6) . . ?
C40 C46 C33 112.5(6) . . ?
C30 C31 H19 117.3 . . ?
C32 C31 C30 125.3(6) . . ?
C32 C31 H19 117.3 . . ?
C47 C48 H48 119.0 . . ?
C47 C48 C49 122.0(8) . . ?
C49 C48 H48 119.0 . . ?
C40 C39 C34 107.6(5) . . ?
C38 C39 C40 132.4(6) . . ?
C38 C39 C34 120.0(6) . . ?
C35 C34 C39 117.7(6) . . ?
C35 C34 C33 133.1(6) . . ?
C33 C34 C39 109.2(6) . . ?
O2 C106 H01C 109.7 . . ?
O2 C106 H01D 109.7 . . ?
H01C C106 H01D 108.2 . . ?
C105 C106 O2 109.9(10) . . ?
C105 C106 H01C 109.7 . . ?
C105 C106 H01D 109.7 . . ?
C43 C42 H13 119.0 . . ?
C41 C42 C43 122.0(6) . . ?
C41 C42 H13 119.0 . . ?
C32 C33 C46 113.3(6) . . ?
C34 C33 C32 141.2(6) . . ?
C34 C33 C46 105.1(6) . . ?
C67 C68 H58 118.1 . . ?
C69 C68 C67 123.8(9) . . ?
C69 C68 H58 118.1 . . ?
C15 C14 C13 120.1(6) . . ?
C1 C14 C15 120.8(6) . . ?
C1 C14 C13 119.1(6) . . ?
C38 C37 C67 121.1(6) . . ?
C38 C37 C36 121.1(6) . . ?
C36 C37 C67 117.8(6) . . ?
C152 O17 Rb3 115.4(13) . . ?
C152 O17 C153 105.7(15) . . ?
C153 O17 Rb3 106.5(12) . . ?
C40 C41 H21 119.3 . . ?
C42 C41 C40 121.4(6) . . ?
C42 C41 H21 119.3 . . ?
C35 C36 C37 117.8(6) . . ?
C35 C36 C57 121.6(6) . . ?
C37 C36 C57 120.6(6) . . ?
C14 C13 H24 119.4 . . ?
C12 C13 C14 121.2(7) . . ?
C12 C13 H24 119.4 . . ?
C48 C49 H54 118.7 . . ?
C50 C49 C48 122.5(9) . . ?
C50 C49 H54 118.7 . . ?
C115 N1 Rb1 110.4(8) . . ?
C115 N1 C103 111.6(11) . . ?
C109 N1 Rb1 107.8(8) . . ?
C109 N1 C115 109.2(10) . . ?
C109 N1 C103 106.6(10) . . ?
C103 N1 Rb1 111.1(7) . . ?
C8 C7 C6 117.3(6) . . ?
C8 C7 C87 122.0(7) . . ?
C6 C7 C87 120.7(7) . . ?
O2 C107 H01E 109.9 . . ?
O2 C107 H01F 109.9 . . ?
O2 C107 C108 108.9(9) . . ?
H01E C107 H01F 108.3 . . ?
C108 C107 H01E 109.9 . . ?
C108 C107 H01F 109.9 . . ?
C99 C100 H44A 109.5 . . ?
C99 C100 H44B 109.5 . . ?
C99 C100 H44C 109.5 . . ?
H44A C100 H44B 109.5 . . ?
H44A C100 H44C 109.5 . . ?
H44B C100 H44C 109.5 . . ?
C67 C72 H59 118.7 . . ?
C71 C72 C67 122.6(9) . . ?
C71 C72 H59 118.7 . . ?
C47 C52 H49 119.1 . . ?
C51 C52 C47 121.8(8) . . ?
C51 C52 H49 119.1 . . ?
C49 C50 C51 114.4(8) . . ?
C49 C50 C53 123.7(9) . . ?
C51 C50 C53 121.9(10) . . ?
C77 C82 H50 118.2 . . ?
C77 C82 C81 123.5(8) . . ?
C81 C82 H50 118.2 . . ?
C155 O18 Rb3 122.5(11) . . ?
C155 O18 C154 116.8(13) . . ?
C154 O18 Rb3 113.6(13) . . ?
C13 C12 C91 114.9(9) . . ?
C13 C12 C27A 120.2(9) . . ?
C11 C12 C13 121.6(7) . . ?
C11 C12 C91 123.4(9) . . ?
C11 C12 C27A 118.1(8) . . ?
C99 C101 H45A 109.5 . . ?
C99 C101 H45B 109.5 . . ?
C99 C101 H45C 109.5 . . ?
H45A C101 H45B 109.5 . . ?
H45A C101 H45C 109.5 . . ?
H45B C101 H45C 109.5 . . ?
O6 C119 H02A 109.3 . . ?
O6 C119 H02B 109.3 . . ?
O6 C119 C120 111.5(10) . . ?
H02A C119 H02B 108.0 . . ?
C120 C119 H02A 109.3 . . ?
C120 C119 H02B 109.3 . . ?
C17 C95 C97 105.6(11) . . ?
C17 C95 C42A 109.3(17) . . ?
C17 C95 C43A 111.2(10) . . ?
C98 C95 C17 109.2(16) . . ?
C98 C95 C97 108.0(14) . . ?
C98 C95 C96 117.1(17) . . ?
C96 C95 C17 112.8(10) . . ?
C96 C95 C97 103.3(11) . . ?
C42A C95 C43A 105.5(12) . . ?
C41A C95 C17 112.0(13) . . ?
C41A C95 C42A 109.1(13) . . ?
C41A C95 C43A 109.5(10) . . ?
C68 C69 H64 120.4 . . ?
C68 C69 C70 119.3(9) . . ?
C70 C69 H64 120.4 . . ?
C4 C5 H3 118.1 . . ?
C6 C5 C4 123.9(7) . . ?
C6 C5 H3 118.1 . . ?
C99 C102 H46A 109.5 . . ?
C99 C102 H46B 109.5 . . ?
C99 C102 H46C 109.5 . . ?
H46A C102 H46B 109.5 . . ?
H46A C102 H46C 109.5 . . ?
H46B C102 H46C 109.5 . . ?
O1 C105 C106 111.6(11) . . ?
O1 C105 H02C 109.3 . . ?
O1 C105 H02D 109.3 . . ?
C106 C105 H02C 109.3 . . ?
C106 C105 H02D 109.3 . . ?
H02C C105 H02D 108.0 . . ?
N2 C108 C107 114.2(9) . . ?
N2 C108 H02E 108.7 . . ?
N2 C108 H02F 108.7 . . ?
C107 C108 H02E 108.7 . . ?
C107 C108 H02F 108.7 . . ?
H02E C108 H02F 107.6 . . ?
C7 C6 H7 120.3 . . ?
C5 C6 C7 119.4(7) . . ?
C5 C6 H7 120.3 . . ?
O4 C113 H02G 109.9 . . ?
O4 C113 H02H 109.9 . . ?
O4 C113 C114 109.0(8) . . ?
H02G C113 H02H 108.3 . . ?
C114 C113 H02G 109.9 . . ?
C114 C113 H02H 109.9 . . ?
C58 C57 C36 122.2(8) . . ?
C58 C57 C62 116.6(8) . . ?
C62 C57 C36 121.2(8) . . ?
O13 C141 H02O 109.8 . . ?
O13 C141 H02P 109.8 . . ?
O13 C141 C142 109.4(17) . . ?
H02O C141 H02P 108.2 . . ?
C142 C141 H02O 109.8 . . ?
C142 C141 H02P 109.8 . . ?
C10 C11 H10 120.4 . . ?
C12 C11 C10 119.3(7) . . ?
C12 C11 H10 120.4 . . ?
N2 C114 C113 115.4(9) . . ?
N2 C114 H02I 108.4 . . ?
N2 C114 H02J 108.4 . . ?
C113 C114 H02I 108.4 . . ?
C113 C114 H02J 108.4 . . ?
H02I C114 H02J 107.5 . . ?
C126 N4 Rb2 107.5(8) . . ?
C126 N4 C138 107.9(13) . . ?
C132 N4 Rb2 110.6(8) . . ?
C132 N4 C126 111.2(11) . . ?
C132 N4 C138 107.3(13) . . ?
C138 N4 Rb2 112.3(9) . . ?
N2 C120 C119 113.7(9) . . ?
N2 C120 H02K 108.8 . . ?
N2 C120 H02L 108.8 . . ?
C119 C120 H02K 108.8 . . ?
C119 C120 H02L 108.8 . . ?
H02K C120 H02L 107.7 . . ?
C150 N6 Rb3 106.8(9) . . ?
C144 N6 Rb3 106.9(10) . . ?
C144 N6 C150 110.1(15) . . ?
C144 N6 C156 109.4(13) . . ?
C156 N6 Rb3 110.5(12) . . ?
C156 N6 C150 112.9(13) . . ?
O6 C118 H02M 109.1 . . ?
O6 C118 H02N 109.1 . . ?
O6 C118 C117 112.3(11) . . ?
H02M C118 H02N 107.9 . . ?
C117 C118 H02M 109.1 . . ?
C117 C118 H02N 109.1 . . ?
O14 C142 C141 109.8(16) . . ?
O14 C142 H02Q 109.7 . . ?
O14 C142 H02R 109.7 . . ?
C141 C142 H02Q 109.7 . . ?
C141 C142 H02R 109.7 . . ?
H02Q C142 H02R 108.2 . . ?
C52 C51 C50 123.2(9) . . ?
C52 C51 H55 118.4 . . ?
C50 C51 H55 118.4 . . ?
C57 C58 H52 118.8 . . ?
C57 C58 C59 122.5(10) . . ?
C59 C58 H52 118.8 . . ?
C82 C81 H56 120.6 . . ?
C82 C81 C80 118.8(9) . . ?
C80 C81 H56 120.6 . . ?
C7 C87 C88 109.0(8) . . ?
C7 C87 C89 107.7(8) . . ?
C7 C87 C90 113.1(7) . . ?
C7 C87 C26A 110.1(14) . . ?
C7 C87 C97A 112.6(17) . . ?
C88 C87 C89 111.4(8) . . ?
C88 C87 C90 107.4(10) . . ?
C89 C87 C90 108.4(10) . . ?
C26A C87 C97A 103.9(14) . . ?
C25A C87 C7 115.6(15) . . ?
C25A C87 C26A 106.9(15) . . ?
C25A C87 C97A 106.9(14) . . ?
O16 C149 H02S 109.7 . . ?
O16 C149 H02T 109.7 . . ?
O16 C149 C150 109.8(15) . . ?
H02S C149 H02T 108.2 . . ?
C150 C149 H02S 109.7 . . ?
C150 C149 H02T 109.7 . . ?
C129 O9 Rb2 117.7(8) . . ?
C129 O9 C128 118.2(10) . . ?
C128 O9 Rb2 122.0(8) . . ?
C77 C78 H51 119.2 . . ?
C79 C78 C77 121.5(8) . . ?
C79 C78 H51 119.2 . . ?
C59 C60 C61 118.7(10) . . ?
C59 C60 C63 117.4(13) . . ?
C61 C60 C63 123.8(13) . . ?
O4 C112 H03A 109.8 . . ?
O4 C112 H03B 109.8 . . ?
O4 C112 C111 109.3(10) . . ?
H03A C112 H03B 108.3 . . ?
C111 C112 H03A 109.8 . . ?
C111 C112 H03B 109.8 . . ?
C95 C97 H41A 109.5 . . ?
C95 C97 H41B 109.5 . . ?
C95 C97 H41C 109.5 . . ?
H41A C97 H41B 109.5 . . ?
H41A C97 H41C 109.5 . . ?
H41B C97 H41C 109.5 . . ?
O16 C148 H03W 108.2 . . ?
O16 C148 H03X 108.2 . . ?
H03W C148 H03X 107.3 . . ?
C147 C148 O16 116.5(16) . . ?
C147 C148 H03W 108.2 . . ?
C147 C148 H03X 108.2 . . ?
C95 C98 H42A 109.5 . . ?
C95 C98 H42B 109.5 . . ?
C95 C98 H42C 109.5 . . ?
H42A C98 H42B 109.5 . . ?
H42A C98 H42C 109.5 . . ?
H42B C98 H42C 109.5 . . ?
H03O C121 H03P 107.1 . . ?
N3 C121 H03O 107.8 . . ?
N3 C121 H03P 107.8 . . ?
N3 C121 C122 118.0(14) . . ?
C122 C121 H03O 107.8 . . ?
C122 C121 H03P 107.8 . . ?
C57 C62 H53 120.1 . . ?
C57 C62 C61 119.8(10) . . ?
C61 C62 H53 120.1 . . ?
C72 C71 H65 119.6 . . ?
C72 C71 C70 120.8(9) . . ?
C70 C71 H65 119.6 . . ?
C12 C91 C94 109.3(13) . . ?
C93 C91 C12 109.7(14) . . ?
C93 C91 C92 110.9(11) . . ?
C93 C91 C94 108.6(11) . . ?
C92 C91 C12 109.7(14) . . ?
C92 C91 C94 108.7(11) . . ?
C69 C70 C73 122.0(9) . . ?
C71 C70 C69 117.7(8) . . ?
C71 C70 C73 119.3(10) . . ?
C50 C53 C55 107.7(16) . . ?
C50 C53 C56 110.2(17) . . ?
C50 C53 C54 108.2(12) . . ?
C50 C53 C72A 104(2) . . ?
C50 C53 C71A 122.2(19) . . ?
C50 C53 C73A 108.7(16) . . ?
C55 C53 C54 104.6(18) . . ?
C56 C53 C55 113(2) . . ?
C56 C53 C54 113.0(18) . . ?
C72A C53 C73A 110(2) . . ?
C71A C53 C72A 102(3) . . ?
C71A C53 C73A 109(2) . . ?
O5 C116 H03C 110.2 . . ?
O5 C116 H03D 110.2 . . ?
O5 C116 C115 107.5(11) . . ?
H03C C116 H03D 108.5 . . ?
C115 C116 H03C 110.2 . . ?
C115 C116 H03D 110.2 . . ?
C58 C59 H60 119.8 . . ?
C60 C59 C58 120.5(11) . . ?
C60 C59 H60 119.8 . . ?
C60 C61 C62 121.8(12) . . ?
C60 C61 H61 119.1 . . ?
C62 C61 H61 119.1 . . ?
O1 C104 H03E 110.3 . . ?
O1 C104 H03F 110.3 . . ?
H03E C104 H03F 108.6 . . ?
C103 C104 O1 107.0(11) . . ?
C103 C104 H03E 110.3 . . ?
C103 C104 H03F 110.3 . . ?
O13 C140 H03Y 109.4 . . ?
O13 C140 H 109.4 . . ?
O13 C140 C139 111.3(15) . . ?
H03Y C140 H 108.0 . . ?
C139 C140 H03Y 109.4 . . ?
C139 C140 H 109.4 . . ?
H03Q C133 H03R 107.3 . . ?
N3 C133 H03Q 108.1 . . ?
N3 C133 H03R 108.1 . . ?
N3 C133 C134 116.6(14) . . ?
C134 C133 H03Q 108.1 . . ?
C134 C133 H03R 108.1 . . ?
O5 C117 C118 110.1(10) . . ?
O5 C117 H03G 109.6 . . ?
O5 C117 H03H 109.6 . . ?
C118 C117 H03G 109.6 . . ?
C118 C117 H03H 109.6 . . ?
H03G C117 H03H 108.2 . . ?
O3 C111 C112 110.9(10) . . ?
O3 C111 H03I 109.5 . . ?
O3 C111 H03J 109.5 . . ?
C112 C111 H03I 109.5 . . ?
C112 C111 H03J 109.5 . . ?
H03I C111 H03J 108.0 . . ?
H03S C135 H03T 108.1 . . ?
O11 C135 H03S 109.5 . . ?
O11 C135 H03T 109.5 . . ?
O11 C135 C136 110.7(15) . . ?
C136 C135 H03S 109.5 . . ?
C136 C135 H03T 109.5 . . ?
O15 C146 H03Z 104.0 . . ?
O15 C146 HA 104.0 . . ?
O15 C146 C145 133.0(19) . . ?
H03Z C146 HA 105.5 . . ?
C145 C146 H03Z 104.0 . . ?
C145 C146 HA 104.0 . . ?
N1 C115 C116 113.2(11) . . ?
N1 C115 H03K 108.9 . . ?
N1 C115 H03L 108.9 . . ?
C116 C115 H03K 108.9 . . ?
C116 C115 H03L 108.9 . . ?
H03K C115 H03L 107.7 . . ?
C81 C80 C83 122.5(9) . . ?
C79 C80 C81 117.9(8) . . ?
C79 C80 C83 119.3(9) . . ?
C145 N5 Rb3 109.8(10) . . ?
C145 N5 C151 106.7(15) . . ?
C139 N5 Rb3 110.6(11) . . ?
C139 N5 C145 110.3(16) . . ?
C139 N5 C151 117.2(15) . . ?
C151 N5 Rb3 101.9(12) . . ?
C95 C96 H43A 109.5 . . ?
C95 C96 H43B 109.5 . . ?
C95 C96 H43C 109.5 . . ?
H43A C96 H43B 109.5 . . ?
H43A C96 H43C 109.5 . . ?
H43B C96 H43C 109.5 . . ?
O9 C129 H03U 108.1 . . ?
O9 C129 H03V 108.1 . . ?
O9 C129 C130 116.7(13) . . ?
H03U C129 H03V 107.3 . . ?
C130 C129 H03U 108.1 . . ?
C130 C129 H03V 108.1 . . ?
C53 C55 H71A 109.5 . . ?
C53 C55 H71B 109.5 . . ?
C53 C55 H71C 109.5 . . ?
H71A C55 H71B 109.5 . . ?
H71A C55 H71C 109.5 . . ?
H71B C55 H71C 109.5 . . ?
O17 C152 H03 109.9 . . ?
O17 C152 HB 109.9 . . ?
O17 C152 C151 109.0(17) . . ?
H03 C152 HB 108.3 . . ?
C151 C152 H03 109.9 . . ?
C151 C152 HB 109.9 . . ?
O17 C153 H1 109.5 . . ?
O17 C153 HC 109.5 . . ?
O17 C153 C154 110.8(18) . . ?
H1 C153 HC 108.1 . . ?
C154 C153 H1 109.5 . . ?
C154 C153 HC 109.5 . . ?
O15 C147 C148 121.6(17) . . ?
O15 C147 H2 106.9 . . ?
O15 C147 HD 106.9 . . ?
C148 C147 H2 106.9 . . ?
C148 C147 HD 106.9 . . ?
H2 C147 HD 106.7 . . ?
N6 C150 H4 109.4 . . ?
N6 C150 HE 109.4 . . ?
C149 C150 N6 111.1(15) . . ?
C149 C150 H4 109.4 . . ?
C149 C150 HE 109.4 . . ?
H4 C150 HE 108.0 . . ?
O3 C110 H03M 109.6 . . ?
O3 C110 H03N 109.6 . . ?
O3 C110 C109 110.1(10) . . ?
H03M C110 H03N 108.2 . . ?
C109 C110 H03M 109.6 . . ?
C109 C110 H03N 109.6 . . ?
C87 C88 H25A 109.5 . . ?
C87 C88 H25B 109.5 . . ?
C87 C88 H25C 109.5 . . ?
H25A C88 H25B 109.5 . . ?
H25A C88 H25C 109.5 . . ?
H25B C88 H25C 109.5 . . ?
C135 O11 Rb2 109.8(10) . . ?
C134 O11 Rb2 115.4(11) . . ?
C134 O11 C135 115.1(12) . . ?
O14 C143 H5 110.4 . . ?
O14 C143 HF 110.4 . . ?
O14 C143 C144 106.6(15) . . ?
H5 C143 HF 108.6 . . ?
C144 C143 H5 110.4 . . ?
C144 C143 HF 110.4 . . ?
C78 C79 C80 121.2(9) . . ?
C78 C79 H57 119.4 . . ?
C80 C79 H57 119.4 . . ?
C87 C89 H26A 109.5 . . ?
C87 C89 H26B 109.5 . . ?
C87 C89 H26C 109.5 . . ?
H26A C89 H26B 109.5 . . ?
H26A C89 H26C 109.5 . . ?
H26B C89 H26C 109.5 . . ?
N4 C126 H04E 108.8 . . ?
N4 C126 H04F 108.8 . . ?
N4 C126 C125 114.0(11) . . ?
H04E C126 H04F 107.7 . . ?
C125 C126 H04E 108.8 . . ?
C125 C126 H04F 108.8 . . ?
C80 C83 C85 107.5(9) . . ?
C80 C83 C76A 111.2(18) . . ?
C80 C83 C74A 111.8(16) . . ?
C86 C83 C80 101.9(9) . . ?
C86 C83 C84 109.6(11) . . ?
C86 C83 C85 114.1(11) . . ?
C84 C83 C80 115.0(9) . . ?
C84 C83 C85 108.7(11) . . ?
C76A C83 C74A 104.5(15) . . ?
C75A C83 C80 118(2) . . ?
C75A C83 C76A 106.2(15) . . ?
C75A C83 C74A 104.4(14) . . ?
N1 C109 C110 116.6(10) . . ?
N1 C109 H04A 108.1 . . ?
N1 C109 H04B 108.1 . . ?
C110 C109 H04A 108.1 . . ?
C110 C109 H04B 108.1 . . ?
H04A C109 H04B 107.3 . . ?
C53 C56 H72A 109.5 . . ?
C53 C56 H72B 109.5 . . ?
C53 C56 H72C 109.5 . . ?
H72A C56 H72B 109.5 . . ?
H72A C56 H72C 109.5 . . ?
H72B C56 H72C 109.5 . . ?
C121 N3 Rb2 107.6(9) . . ?
C121 N3 C127 111.1(14) . . ?
C133 N3 Rb2 108.8(10) . . ?
C133 N3 C121 108.6(15) . . ?
C133 N3 C127 114.3(12) . . ?
C127 N3 Rb2 106.3(8) . . ?
H78A C64 H78B 109.5 . . ?
H78A C64 H78C 109.5 . . ?
H78B C64 H78C 109.5 . . ?
C63 C64 H78A 109.5 . . ?
C63 C64 H78B 109.5 . . ?
C63 C64 H78C 109.5 . . ?
C91 C93 H1A 109.5 . . ?
C91 C93 H1B 109.5 . . ?
C91 C93 H1C 109.5 . . ?
H1A C93 H1B 109.5 . . ?
H1A C93 H1C 109.5 . . ?
H1B C93 H1C 109.5 . . ?
N4 C132 H04G 109.3 . . ?
N4 C132 H04H 109.3 . . ?
N4 C132 C131 111.6(13) . . ?
H04G C132 H04H 108.0 . . ?
C131 C132 H04G 109.3 . . ?
C131 C132 H04H 109.3 . . ?
C83 C86 H74A 109.5 . . ?
C83 C86 H74B 109.5 . . ?
C83 C86 H74C 109.5 . . ?
H74A C86 H74B 109.5 . . ?
H74A C86 H74C 109.5 . . ?
H74B C86 H74C 109.5 . . ?
N1 C103 H04C 108.7 . . ?
N1 C103 H04D 108.7 . . ?
C104 C103 N1 114.1(11) . . ?
C104 C103 H04C 108.7 . . ?
C104 C103 H04D 108.7 . . ?
H04C C103 H04D 107.6 . . ?
O12 C136 C135 109.6(15) . . ?
O12 C136 H04I 109.8 . . ?
O12 C136 H04J 109.8 . . ?
C135 C136 H04I 109.8 . . ?
C135 C136 H04J 109.8 . . ?
H04I C136 H04J 108.2 . . ?
C83 C84 H75A 109.5 . . ?
C83 C84 H75B 109.5 . . ?
C83 C84 H75C 109.5 . . ?
H75A C84 H75B 109.5 . . ?
H75A C84 H75C 109.5 . . ?
H75B C84 H75C 109.5 . . ?
C133 C134 H04K 109.3 . . ?
C133 C134 H04L 109.3 . . ?
O11 C134 C133 111.6(16) . . ?
O11 C134 H04K 109.3 . . ?
O11 C134 H04L 109.3 . . ?
H04K C134 H04L 108.0 . . ?
C146 C145 N5 114.2(15) . . ?
C146 C145 H04O 108.7 . . ?
C146 C145 H04P 108.7 . . ?
N5 C145 H04O 108.7 . . ?
N5 C145 H04P 108.7 . . ?
H04O C145 H04P 107.6 . . ?
C140 C139 H04Q 109.0 . . ?
C140 C139 H04R 109.0 . . ?
N5 C139 C140 113.1(16) . . ?
N5 C139 H04Q 109.0 . . ?
N5 C139 H04R 109.0 . . ?
H04Q C139 H04R 107.8 . . ?
C53 C54 H73A 109.5 . . ?
C53 C54 H73B 109.5 . . ?
C53 C54 H73C 109.5 . . ?
H73A C54 H73B 109.5 . . ?
H73A C54 H73C 109.5 . . ?
H73B C54 H73C 109.5 . . ?
C83 C85 H76A 109.5 . . ?
C83 C85 H76B 109.5 . . ?
C83 C85 H76C 109.5 . . ?
H76A C85 H76B 109.5 . . ?
H76A C85 H76C 109.5 . . ?
H76B C85 H76C 109.5 . . ?
C64 C63 C60 110.7(11) . . ?
C64 C63 C66 110.8(11) . . ?
C64 C63 C65 105.0(10) . . ?
C66 C63 C60 112.0(12) . . ?
C66 C63 C65 105.1(10) . . ?
C65 C63 C60 112.9(12) . . ?
C78A C63 C60 108.9(15) . . ?
C78A C63 C95A 109.6(12) . . ?
C96A C63 C60 109.7(14) . . ?
C96A C63 C78A 117.2(12) . . ?
C96A C63 C95A 112.2(12) . . ?
C95A C63 C60 97.3(13) . . ?
N6 C144 C143 118.3(14) . . ?
N6 C144 H04S 107.7 . . ?
N6 C144 H04T 107.7 . . ?
C143 C144 H04S 107.7 . . ?
C143 C144 H04T 107.7 . . ?
H04S C144 H04T 107.1 . . ?
O10 C131 C132 112.6(12) . . ?
O10 C131 H04M 109.1 . . ?
O10 C131 H04N 109.1 . . ?
C132 C131 H04M 109.1 . . ?
C132 C131 H04N 109.1 . . ?
H04M C131 H04N 107.8 . . ?
C91 C92 H30A 109.5 . . ?
C91 C92 H30B 109.5 . . ?
C91 C92 H30C 109.5 . . ?
H30A C92 H30B 109.5 . . ?
H30A C92 H30C 109.5 . . ?
H30B C92 H30C 109.5 . . ?
O18 C155 H79A 109.6 . . ?
O18 C155 H79B 109.6 . . ?
O18 C155 C156 110.2(14) . . ?
H79A C155 H79B 108.1 . . ?
C156 C155 H79A 109.6 . . ?
C156 C155 H79B 109.6 . . ?
O12 C137 H83A 109.5 . . ?
O12 C137 H83B 109.5 . . ?
O12 C137 C138 110.6(13) . . ?
H83A C137 H83B 108.1 . . ?
C138 C137 H83A 109.5 . . ?
C138 C137 H83B 109.5 . . ?
N6 C156 H77A 108.4 . . ?
N6 C156 H77B 108.4 . . ?
C155 C156 N6 115.3(15) . . ?
C155 C156 H77A 108.4 . . ?
C155 C156 H77B 108.4 . . ?
H77A C156 H77B 107.5 . . ?
O18 C154 C153 112.7(14) . . ?
O18 C154 H80A 109.1 . . ?
O18 C154 H80B 109.1 . . ?
C153 C154 H80A 109.1 . . ?
C153 C154 H80B 109.1 . . ?
H80A C154 H80B 107.8 . . ?
N4 C138 C137 113.8(13) . . ?
N4 C138 H82A 108.8 . . ?
N4 C138 H82B 108.8 . . ?
C137 C138 H82A 108.8 . . ?
C137 C138 H82B 108.8 . . ?
H82A C138 H82B 107.7 . . ?
C126 C125 H84A 110.0 . . ?
C126 C125 H84B 110.0 . . ?
H84A C125 H84B 108.4 . . ?
O8 C125 C126 108.6(11) . . ?
O8 C125 H84A 110.0 . . ?
O8 C125 H84B 110.0 . . ?
N5 C151 H81A 106.7 . . ?
N5 C151 H81B 106.7 . . ?
C152 C151 N5 122.5(18) . . ?
C152 C151 H81A 106.7 . . ?
C152 C151 H81B 106.7 . . ?
H81A C151 H81B 106.6 . . ?
C122 O7 Rb2 112.9(8) . . ?
C122 O7 C123 114.2(10) . . ?
C123 O7 Rb2 109.5(9) . . ?
C121 C122 H85A 109.4 . . ?
C121 C122 H85B 109.4 . . ?
O7 C122 C121 111.1(13) . . ?
O7 C122 H85A 109.4 . . ?
O7 C122 H85B 109.4 . . ?
H85A C122 H85B 108.0 . . ?
C125 O8 Rb2 116.1(8) . . ?
C124 O8 Rb2 121.0(9) . . ?
C124 O8 C125 112.6(11) . . ?
O10 C130 C129 112.4(14) . . ?
O10 C130 H86A 109.1 . . ?
O10 C130 H86B 109.1 . . ?
C129 C130 H86A 109.1 . . ?
C129 C130 H86B 109.1 . . ?
H86A C130 H86B 107.9 . . ?
N3 C127 H88A 106.4 . . ?
N3 C127 H88B 106.4 . . ?
N3 C127 C128 123.9(13) . . ?
H88A C127 H88B 106.4 . . ?
C128 C127 H88A 106.4 . . ?
C128 C127 H88B 106.4 . . ?
O9 C128 C127 112.1(11) . . ?
O9 C128 H87A 109.2 . . ?
O9 C128 H87B 109.2 . . ?
C127 C128 H87A 109.2 . . ?
C127 C128 H87B 109.2 . . ?
H87A C128 H87B 107.9 . . ?
O7 C123 H90A 108.3 . . ?
O7 C123 H90B 108.3 . . ?
O7 C123 C124 115.8(13) . . ?
H90A C123 H90B 107.4 . . ?
C124 C123 H90A 108.3 . . ?
C124 C123 H90B 108.3 . . ?
O8 C124 C123 110.0(13) . . ?
O8 C124 H89A 109.7 . . ?
O8 C124 H89B 109.7 . . ?
C123 C124 H89A 109.7 . . ?
C123 C124 H89B 109.7 . . ?
H89A C124 H89B 108.2 . . ?
C87 C90 H97A 109.5 . . ?
C87 C90 H97B 109.5 . . ?
C87 C90 H97C 109.5 . . ?
H97A C90 H97B 109.5 . . ?
H97A C90 H97C 109.5 . . ?
H97B C90 H97C 109.5 . . ?
C74 C73 C70 110.5(18) . . ?
C74 C73 C76 113.1(13) . . ?
C76 C73 C70 90.2(16) . . ?
C75 C73 C70 113.8(17) . . ?
C75 C73 C74 114.3(13) . . ?
C75 C73 C76 112.7(12) . . ?
C93A C73 C70 111.2(12) . . ?
C93A C73 C92A 105.0(11) . . ?
C94A C73 C70 111.7(14) . . ?
C94A C73 C93A 109.8(11) . . ?
C94A C73 C92A 108.7(12) . . ?
C92A C73 C70 110.2(13) . . ?
C73 C74 H94A 109.5 . . ?
C73 C74 H94B 109.5 . . ?
C73 C74 H94C 109.5 . . ?
H94A C74 H94B 109.5 . . ?
H94A C74 H94C 109.5 . . ?
H94B C74 H94C 109.5 . . ?
C63 C66 H95A 109.5 . . ?
C63 C66 H95B 109.5 . . ?
C63 C66 H95C 109.5 . . ?
H95A C66 H95B 109.5 . . ?
H95A C66 H95C 109.5 . . ?
H95B C66 H95C 109.5 . . ?
C73 C76 H93A 109.5 . . ?
C73 C76 H93B 109.5 . . ?
C73 C76 H93C 109.5 . . ?
H93A C76 H93B 109.5 . . ?
H93A C76 H93C 109.5 . . ?
H93B C76 H93C 109.5 . . ?
C63 C65 H96A 109.5 . . ?
C63 C65 H96B 109.5 . . ?
C63 C65 H96C 109.5 . . ?
H96A C65 H96B 109.5 . . ?
H96A C65 H96C 109.5 . . ?
H96B C65 H96C 109.5 . . ?
C73 C75 H92A 109.5 . . ?
C73 C75 H92B 109.5 . . ?
C73 C75 H92C 109.5 . . ?
H92A C75 H92B 109.5 . . ?
H92A C75 H92C 109.5 . . ?
H92B C75 H92C 109.5 . . ?
C91 C94 H98A 109.5 . . ?
C91 C94 H98B 109.5 . . ?
C91 C94 H98C 109.5 . . ?
H98A C94 H98B 109.5 . . ?
H98A C94 H98C 109.5 . . ?
H98B C94 H98C 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C27A C30A H30D 109.5 . . ?
C27A C30A H30E 109.5 . . ?
C27A C30A H30F 109.5 . . ?
C12 C27A C30A 112.4(13) . . ?
C12 C27A C98A 106.6(13) . . ?
C30A C27A C98A 103.6(15) . . ?
C1A C27A C12 112.9(12) . . ?
C1A C27A C30A 112.4(15) . . ?
C1A C27A C98A 108.3(17) . . ?
C27A C98A H98D 109.5 . . ?
C27A C98A H98E 109.5 . . ?
C27A C98A H98F 109.5 . . ?
H98D C98A H98E 109.5 . . ?
H98D C98A H98F 109.5 . . ?
H98E C98A H98F 109.5 . . ?
C27A C1A H1AA 109.5 . . ?
C27A C1A H1AB 109.5 . . ?
C27A C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C87 C26A H26D 109.5 . . ?
C87 C26A H26E 109.5 . . ?
C87 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C87 C25A H25D 109.5 . . ?
C87 C25A H25E 109.5 . . ?
C87 C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C87 C97A H97D 109.5 . . ?
C87 C97A H97E 109.5 . . ?
C87 C97A H97F 109.5 . . ?
H97D C97A H97E 109.5 . . ?
H97D C97A H97F 109.5 . . ?
H97E C97A H97F 109.5 . . ?
C63 C78A H78D 109.5 . . ?
C63 C78A H78E 109.5 . . ?
C63 C78A H78F 109.5 . . ?
H78D C78A H78E 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 109.5 . . ?
C63 C96A H96D 109.5 . . ?
C63 C96A H96E 109.5 . . ?
C63 C96A H96F 109.5 . . ?
H96D C96A H96E 109.5 . . ?
H96D C96A H96F 109.5 . . ?
H96E C96A H96F 109.5 . . ?
C63 C95A H95D 109.5 . . ?
C63 C95A H95E 109.5 . . ?
C63 C95A H95F 109.5 . . ?
H95D C95A H95E 109.5 . . ?
H95D C95A H95F 109.5 . . ?
H95E C95A H95F 109.5 . . ?
C73 C93A H93D 109.5 . . ?
C73 C93A H93E 109.5 . . ?
C73 C93A H93F 109.5 . . ?
H93D C93A H93E 109.5 . . ?
H93D C93A H93F 109.5 . . ?
H93E C93A H93F 109.5 . . ?
C73 C94A H94D 109.5 . . ?
C73 C94A H94E 109.5 . . ?
C73 C94A H94F 109.5 . . ?
H94D C94A H94E 109.5 . . ?
H94D C94A H94F 109.5 . . ?
H94E C94A H94F 109.5 . . ?
C73 C92A H92D 109.5 . . ?
C73 C92A H92E 109.5 . . ?
C73 C92A H92F 109.5 . . ?
H92D C92A H92E 109.5 . . ?
H92D C92A H92F 109.5 . . ?
H92E C92A H92F 109.5 . . ?
C83 C76A H76D 109.5 . . ?
C83 C76A H76E 109.5 . . ?
C83 C76A H76F 109.5 . . ?
H76D C76A H76E 109.5 . . ?
H76D C76A H76F 109.5 . . ?
H76E C76A H76F 109.5 . . ?
C83 C74A H74D 109.5 . . ?
C83 C74A H74E 109.5 . . ?
C83 C74A H74F 109.5 . . ?
H74D C74A H74E 109.5 . . ?
H74D C74A H74F 109.5 . . ?
H74E C74A H74F 109.5 . . ?
C83 C75A H75D 109.5 . . ?
C83 C75A H75E 109.5 . . ?
C83 C75A H75F 109.5 . . ?
H75D C75A H75E 109.5 . . ?
H75D C75A H75F 109.5 . . ?
H75E C75A H75F 109.5 . . ?
C157 O03X Rb 109.9(10) . . ?
C1B O03X Rb 110.1(11) . . ?
C1B O03X C157 113.1(13) . . ?
O03X Rb O23 59.7(4) . . ?
O03X Rb O00L 120.6(4) . . ?
O03X Rb O86A 98.1(4) . . ?
O03X Rb N02O 119.6(4) . . ?
O03X Rb N0 59.2(4) . . ?
O2A Rb O03X 133.8(4) . . ?
O2A Rb O02Y 123.1(4) . . ?
O2A Rb O23 96.8(4) . . ?
O2A Rb O00L 100.2(4) . . ?
O2A Rb O86A 59.3(4) . . ?
O2A Rb N02O 61.0(3) . . ?
O2A Rb N0 119.8(4) . . ?
O02Y Rb O03X 97.2(4) . . ?
O02Y Rb O23 135.6(4) . . ?
O02Y Rb O00L 60.0(3) . . ?
O02Y Rb O86A 96.3(3) . . ?
O02Y Rb N02O 120.3(4) . . ?
O02Y Rb N0 60.2(4) . . ?
O23 Rb O00L 97.5(4) . . ?
O23 Rb O86A 122.5(4) . . ?
O23 Rb N02O 60.5(4) . . ?
O23 Rb N0 118.4(4) . . ?
O00L Rb O86A 135.3(4) . . ?
O00L Rb N02O 60.9(3) . . ?
O00L Rb N0 119.3(4) . . ?
O86A Rb N02O 120.0(4) . . ?
O86A Rb N0 60.7(4) . . ?
N02O Rb N0 178.8(5) . . ?
C84A O2A Rb 115.4(10) . . ?
C84A O2A C89A 114.1(13) . . ?
C89A O2A Rb 120.8(10) . . ?
C03P O02Y Rb 113.1(9) . . ?
C03P O02Y C87A 117.3(13) . . ?
C87A O02Y Rb 112.5(10) . . ?
C04B O23 Rb 115.3(10) . . ?
C04B O23 C83A 110.5(13) . . ?
C83A O23 Rb 113.3(9) . . ?
C04N O00L Rb 108.1(9) . . ?
C04N O00L C86A 112.7(14) . . ?
C86A O00L Rb 111.8(10) . . ?
C85A O86A Rb 112.2(10) . . ?
C85A O86A C90A 111.6(13) . . ?
C90A O86A Rb 107.0(10) . . ?
C0 N02O Rb 107.2(9) . . ?
C1C N02O Rb 110.7(9) . . ?
C1C N02O C0 112.2(13) . . ?
C82A N02O Rb 111.3(10) . . ?
C82A N02O C0 107.0(12) . . ?
C82A N02O C1C 108.3(14) . . ?
C1D N0 Rb 109.4(11) . . ?
C1D N0 C1E 111.6(16) . . ?
C1D N0 C88A 111.1(14) . . ?
C1E N0 Rb 107.9(9) . . ?
C1E N0 C88A 109.0(14) . . ?
C88A N0 Rb 107.7(10) . . ?
O2A C84A H84C 109.9 . . ?
O2A C84A H84D 109.9 . . ?
O2A C84A C0 108.8(14) . . ?
H84C C84A H84D 108.3 . . ?
C0 C84A H84C 109.9 . . ?
C0 C84A H84D 109.9 . . ?
O2A C89A H89C 110.4 . . ?
O2A C89A H89D 110.4 . . ?
O2A C89A C90A 106.7(15) . . ?
H89C C89A H89D 108.6 . . ?
C90A C89A H89C 110.4 . . ?
C90A C89A H89D 110.4 . . ?
O02Y C03P H6 107.1 . . ?
O02Y C03P HG 107.1 . . ?
O02Y C03P C86A 121.0(16) . . ?
H6 C03P HG 106.8 . . ?
C86A C03P H6 107.1 . . ?
C86A C03P HG 107.1 . . ?
O02Y C87A H87C 110.4 . . ?
O02Y C87A H87D 110.4 . . ?
O02Y C87A C88A 106.5(14) . . ?
H87C C87A H87D 108.6 . . ?
C88A C87A H87C 110.4 . . ?
C88A C87A H87D 110.4 . . ?
O23 C04B H04U 110.8 . . ?
O23 C04B H04V 110.8 . . ?
O23 C04B C157 104.7(13) . . ?
H04U C04B H04V 108.9 . . ?
C157 C04B H04U 110.8 . . ?
C157 C04B H04V 110.8 . . ?
O23 C83A H83C 109.8 . . ?
O23 C83A H83D 109.8 . . ?
O23 C83A C82A 109.2(13) . . ?
H83C C83A H83D 108.3 . . ?
C82A C83A H83C 109.8 . . ?
C82A C83A H83D 109.8 . . ?
O00L C04N H04W 108.8 . . ?
O00L C04N H04X 108.8 . . ?
O00L C04N C1C 113.8(15) . . ?
H04W C04N H04X 107.7 . . ?
C1C C04N H04W 108.8 . . ?
C1C C04N H04X 108.8 . . ?
O00L C86A C03P 111.5(16) . . ?
O00L C86A H86C 109.3 . . ?
O00L C86A H86D 109.3 . . ?
C03P C86A H86C 109.3 . . ?
C03P C86A H86D 109.3 . . ?
H86C C86A H86D 108.0 . . ?
O03X C157 C04B 113.4(15) . . ?
O03X C157 H99A 108.9 . . ?
O03X C157 H99B 108.9 . . ?
C04B C157 H99A 108.9 . . ?
C04B C157 H99B 108.9 . . ?
H99A C157 H99B 107.7 . . ?
O03X C1B H1BA 109.9 . . ?
O03X C1B H1BB 109.9 . . ?
O03X C1B C1D 109.0(16) . . ?
H1BA C1B H1BB 108.3 . . ?
C1D C1B H1BA 109.9 . . ?
C1D C1B H1BB 109.9 . . ?
O86A C85A H85C 109.8 . . ?
O86A C85A H85D 109.8 . . ?
O86A C85A C1E 109.2(16) . . ?
H85C C85A H85D 108.3 . . ?
C1E C85A H85C 109.8 . . ?
C1E C85A H85D 109.8 . . ?
O86A C90A C89A 113.5(16) . . ?
O86A C90A H90C 108.9 . . ?
O86A C90A H90D 108.9 . . ?
C89A C90A H90C 108.9 . . ?
C89A C90A H90D 108.9 . . ?
H90C C90A H90D 107.7 . . ?
N02O C0 C84A 116.8(13) . . ?
N02O C0 H0A 108.1 . . ?
N02O C0 H0B 108.1 . . ?
C84A C0 H0A 108.1 . . ?
C84A C0 H0B 108.1 . . ?
H0A C0 H0B 107.3 . . ?
N02O C1C C04N 111.6(13) . . ?
N02O C1C H1CA 109.3 . . ?
N02O C1C H1CB 109.3 . . ?
C04N C1C H1CA 109.3 . . ?
C04N C1C H1CB 109.3 . . ?
H1CA C1C H1CB 108.0 . . ?
N02O C82A C83A 114.5(13) . . ?
N02O C82A H82C 108.6 . . ?
N02O C82A H82D 108.6 . . ?
C83A C82A H82C 108.6 . . ?
C83A C82A H82D 108.6 . . ?
H82C C82A H82D 107.6 . . ?
N0 C1D C1B 114.6(15) . . ?
N0 C1D H1DA 108.6 . . ?
N0 C1D H1DB 108.6 . . ?
C1B C1D H1DA 108.6 . . ?
C1B C1D H1DB 108.6 . . ?
H1DA C1D H1DB 107.6 . . ?
N0 C1E C85A 118.0(15) . . ?
N0 C1E H1EA 107.8 . . ?
N0 C1E H1EB 107.8 . . ?
C85A C1E H1EA 107.8 . . ?
C85A C1E H1EB 107.8 . . ?
H1EA C1E H1EB 107.1 . . ?
N0 C88A C87A 115.0(14) . . ?
N0 C88A H88C 108.5 . . ?
N0 C88A H88D 108.5 . . ?
C87A C88A H88C 108.5 . . ?
C87A C88A H88D 108.5 . . ?
H88C C88A H88D 107.5 . . ?
H04Y C04F HH 107.7 . . ?
N03N C04F H04Y 108.9 . . ?
N03N C04F HH 108.9 . . ?
N03N C04F C1J 113.5(14) . . ?
C1J C04F H04Y 108.9 . . ?
C1J C04F HH 108.9 . . ?
O00T Rb5 O25 137.4(5) . . ?
O00T Rb5 O0 119.4(4) . . ?
O00T Rb5 O19 59.7(3) . . ?
O00T Rb5 O01T 99.8(4) . . ?
O00T Rb5 O00O 98.0(4) . . ?
O00T Rb5 N02Q 118.9(4) . . ?
O00T Rb5 N03N 62.1(4) . . ?
O25 Rb5 O19 97.1(4) . . ?
O25 Rb5 O00O 58.7(3) . . ?
O25 Rb5 N02Q 60.0(3) . . ?
O25 Rb5 N03N 117.9(4) . . ?
O0 Rb5 O25 96.8(4) . . ?
O0 Rb5 O19 96.2(4) . . ?
O0 Rb5 O01T 61.8(5) . . ?
O0 Rb5 O00O 139.7(5) . . ?
O0 Rb5 N02Q 58.8(4) . . ?
O0 Rb5 N03N 122.7(4) . . ?
O19 Rb5 O00O 116.8(5) . . ?
O19 Rb5 N02Q 60.0(4) . . ?
O19 Rb5 N03N 120.5(4) . . ?
O01T Rb5 O25 117.8(5) . . ?
O01T Rb5 O19 139.5(5) . . ?
O01T Rb5 O00O 99.5(4) . . ?
O01T Rb5 N02Q 119.4(4) . . ?
O01T Rb5 N03N 61.8(4) . . ?
O00O Rb5 N02Q 117.3(4) . . ?
O00O Rb5 N03N 60.5(4) . . ?
N03N Rb5 N02Q 177.8(4) . . ?
C158 O00T Rb5 113.8(10) . . ?
C1F O00T Rb5 119.8(9) . . ?
C1F O00T C158 123.4(13) . . ?
C02S O25 Rb5 114.7(11) . . ?
C03Y O25 Rb5 118.0(9) . . ?
C03Y O25 C02S 110.6(12) . . ?
C79A O0 Rb5 121.8(11) . . ?
C79A O0 C80A 117.9(12) . . ?
C80A O0 Rb5 115.2(12) . . ?
C02X O19 Rb5 116.4(9) . . ?
C02X O19 C1G 117.5(13) . . ?
C1G O19 Rb5 107.5(9) . . ?
C1H O01T Rb5 113.9(11) . . ?
C1H O01T C1I 104.6(14) . . ?
C1I O01T Rb5 108.2(12) . . ?
C02K O00O Rb5 111.8(10) . . ?
C1J O00O Rb5 111.2(9) . . ?
C1J O00O C02K 115.0(13) . . ?
C1K N02Q Rb5 107.7(8) . . ?
C04K N02Q Rb5 106.2(9) . . ?
C04K N02Q C1K 111.5(15) . . ?
C04K N02Q C77A 110.5(12) . . ?
C77A N02Q Rb5 108.7(11) . . ?
C77A N02Q C1K 112.0(13) . . ?
C04F N03N Rb5 110.6(10) . . ?
C04F N03N C1L 108.3(14) . . ?
C04F N03N C81A 117.6(14) . . ?
C1L N03N Rb5 108.8(9) . . ?
C1L N03N C81A 106.9(13) . . ?
C81A N03N Rb5 104.3(10) . . ?
O00T C158 H10A 105.7 . . ?
O00T C158 H10B 105.7 . . ?
O00T C158 C1L 126.3(16) . . ?
H10A C158 H10B 106.2 . . ?
C1L C158 H10A 105.7 . . ?
C1L C158 H10B 105.7 . . ?
O00T C1F H1FA 108.1 . . ?
O00T C1F H1FB 108.1 . . ?
O00T C1F C1G 116.9(15) . . ?
H1FA C1F H1FB 107.3 . . ?
C1G C1F H1FA 108.1 . . ?
C1G C1F H1FB 108.1 . . ?
O25 C02S H02U 110.0 . . ?
O25 C02S H02V 110.0 . . ?
O25 C02S C02K 108.7(14) . . ?
H02U C02S H02V 108.3 . . ?
C02K C02S H02U 110.0 . . ?
C02K C02S H02V 110.0 . . ?
O25 C03Y H8 110.6 . . ?
O25 C03Y HI 110.6 . . ?
O25 C03Y C04K 105.7(14) . . ?
H8 C03Y HI 108.7 . . ?
C04K C03Y H8 110.6 . . ?
C04K C03Y HI 110.6 . . ?
O0 C79A H79C 109.2 . . ?
O0 C79A H79D 109.2 . . ?
O0 C79A C77A 112.2(13) . . ?
H79C C79A H79D 107.9 . . ?
C77A C79A H79C 109.2 . . ?
C77A C79A H79D 109.2 . . ?
O0 C80A H80C 108.7 . . ?
O0 C80A H80D 108.7 . . ?
O0 C80A C1I 114.3(14) . . ?
H80C C80A H80D 107.6 . . ?
C1I C80A H80C 108.7 . . ?
C1I C80A H80D 108.7 . . ?
O19 C02X H02W 108.9 . . ?
O19 C02X H02X 108.9 . . ?
O19 C02X C1K 113.4(14) . . ?
H02W C02X H02X 107.7 . . ?
C1K C02X H02W 108.9 . . ?
C1K C02X H02X 108.9 . . ?
O19 C1G H1GA 107.5 . . ?
O19 C1G H1GB 107.5 . . ?
C1F C1G O19 119.1(15) . . ?
C1F C1G H1GA 107.5 . . ?
C1F C1G H1GB 107.5 . . ?
H1GA C1G H1GB 107.0 . . ?
O01T C1H H1HA 110.1 . . ?
O01T C1H H1HB 110.1 . . ?
O01T C1H C81A 108.0(16) . . ?
H1HA C1H H1HB 108.4 . . ?
C81A C1H H1HA 110.1 . . ?
C81A C1H H1HB 110.1 . . ?
O01T C1I C80A 110.9(16) . . ?
O01T C1I H1IA 109.5 . . ?
O01T C1I H1IB 109.5 . . ?
C80A C1I H1IA 109.5 . . ?
C80A C1I H1IB 109.5 . . ?
H1IA C1I H1IB 108.0 . . ?
O00O C02K C02S 109.7(15) . . ?
O00O C02K H02Y 109.7 . . ?
O00O C02K HJ 109.7 . . ?
C02S C02K H02Y 109.7 . . ?
C02S C02K HJ 109.7 . . ?
H02Y C02K HJ 108.2 . . ?
C04F C1J H1JA 108.8 . . ?
C04F C1J H1JB 108.8 . . ?
O00O C1J C04F 113.8(14) . . ?
O00O C1J H1JA 108.8 . . ?
O00O C1J H1JB 108.8 . . ?
H1JA C1J H1JB 107.7 . . ?
N02Q C1K H1KA 109.3 . . ?
N02Q C1K H1KB 109.3 . . ?
C02X C1K N02Q 111.6(14) . . ?
C02X C1K H1KA 109.3 . . ?
C02X C1K H1KB 109.3 . . ?
H1KA C1K H1KB 108.0 . . ?
N02Q C04K C03Y 114.9(13) . . ?
N02Q C04K H04Z 108.5 . . ?
N02Q C04K HK 108.5 . . ?
C03Y C04K H04Z 108.5 . . ?
C03Y C04K HK 108.5 . . ?
H04Z C04K HK 107.5 . . ?
N02Q C77A H77C 108.7 . . ?
N02Q C77A H77D 108.7 . . ?
C79A C77A N02Q 114.4(14) . . ?
C79A C77A H77C 108.7 . . ?
C79A C77A H77D 108.7 . . ?
H77C C77A H77D 107.6 . . ?
N03N C1L H1LA 109.2 . . ?
N03N C1L H1LB 109.2 . . ?
C158 C1L N03N 112.2(14) . . ?
C158 C1L H1LA 109.2 . . ?
C158 C1L H1LB 109.2 . . ?
H1LA C1L H1LB 107.9 . . ?
N03N C81A H81C 107.5 . . ?
N03N C81A H81D 107.5 . . ?
C1H C81A N03N 119.4(16) . . ?
C1H C81A H81C 107.5 . . ?
C1H C81A H81D 107.5 . . ?
H81C C81A H81D 107.0 . . ?
H10C C159 H10D 108.4 . . ?
O00G C159 H10C 110.1 . . ?
O00G C159 H10D 110.1 . . ?
C1T C159 H10C 110.1 . . ?
C1T C159 H10D 110.1 . . ?
C1T C159 O00G 108.0(18) . . ?
O20 Rb4 O00C 123.6(7) . . ?
O20 Rb4 O21 97.8(6) . . ?
O20 Rb4 O22 60.3(4) . . ?
O20 Rb4 O24 100.7(6) . . ?
O20 Rb4 O00G 136.2(7) . . ?
O20 Rb4 N00Q 61.0(4) . . ?
O20 Rb4 N01Y 120.5(5) . . ?
O00C Rb4 O21 134.5(7) . . ?
O00C Rb4 O22 98.6(6) . . ?
O00C Rb4 O24 59.9(4) . . ?
O00C Rb4 O00G 94.6(6) . . ?
O00C Rb4 N00Q 120.6(5) . . ?
O00C Rb4 N01Y 58.0(5) . . ?
O21 Rb4 O22 119.6(7) . . ?
O21 Rb4 O24 97.5(6) . . ?
O21 Rb4 O00G 59.7(4) . . ?
O21 Rb4 N00Q 61.1(4) . . ?
O21 Rb4 N01Y 118.9(5) . . ?
O22 Rb4 O24 139.1(6) . . ?
O22 Rb4 O00G 96.6(5) . . ?
O22 Rb4 N00Q 120.6(5) . . ?
O22 Rb4 N01Y 61.0(5) . . ?
O24 Rb4 N00Q 61.4(4) . . ?
O24 Rb4 N01Y 117.1(5) . . ?
O00G Rb4 O24 118.0(7) . . ?
O00G Rb4 N00Q 119.9(5) . . ?
O00G Rb4 N01Y 59.8(4) . . ?
N00Q Rb4 N01Y 178.3(5) . . ?
C02I O20 Rb4 120.5(12) . . ?
C1M O20 Rb4 116.8(12) . . ?
C1M O20 C02I 113.9(15) . . ?
C03B O00C Rb4 120.3(13) . . ?
C03B O00C C1N 112.1(16) . . ?
C1N O00C Rb4 115.2(11) . . ?
C01L O21 Rb4 113.8(12) . . ?
C01{ O21 Rb4 114.5(12) . . ?
C01{ O21 C01L 116.2(16) . . ?
C1O O22 Rb4 111.7(12) . . ?
C03V O22 Rb4 113.8(13) . . ?
C03V O22 C1O 110.9(16) . . ?
C1P O24 Rb4 112.4(12) . . ?
C1P O24 C1Q 113.1(17) . . ?
C1Q O24 Rb4 109.1(12) . . ?
C159 O00G Rb4 116.0(12) . . ?
C1R O00G C159 111.5(16) . . ?
C1R O00G Rb4 111.6(14) . . ?
C02G N00Q Rb4 107.6(11) . . ?
C02G N00Q C02N 109.9(15) . . ?
C02G N00Q C02P 111.1(15) . . ?
C02N N00Q Rb4 108.5(11) . . ?
C02N N00Q C02P 110.9(16) . . ?
C02P N00Q Rb4 108.8(11) . . ?
C03L N01Y Rb4 110.2(13) . . ?
C03L N01Y C1T 111.2(18) . . ?
C1S N01Y Rb4 109.0(13) . . ?
C1S N01Y C03L 108.3(17) . . ?
C1S N01Y C1T 107.1(17) . . ?
C1T N01Y Rb4 110.9(11) . . ?
O20 C02I H02Z 109.6 . . ?
O20 C02I HL 109.6 . . ?
O20 C02I C02N 110.2(16) . . ?
H02Z C02I HL 108.1 . . ?
C02N C02I H02Z 109.6 . . ?
C02N C02I HL 109.6 . . ?
O20 C1M H1MA 109.4 . . ?
O20 C1M H1MB 109.4 . . ?
O20 C1M C1O 111.4(17) . . ?
H1MA C1M H1MB 108.0 . . ?
C1O C1M H1MA 109.4 . . ?
C1O C1M H1MB 109.4 . . ?
O00C C03B H9 110.5 . . ?
O00C C03B HM 110.5 . . ?
O00C C03B C03L 106.3(17) . . ?
H9 C03B HM 108.7 . . ?
C03L C03B H9 110.5 . . ?
C03L C03B HM 110.5 . . ?
O00C C1N H1NA 109.9 . . ?
O00C C1N H1NB 109.9 . . ?
O00C C1N C1Q 108.8(17) . . ?
H1NA C1N H1NB 108.3 . . ?
C1Q C1N H1NA 109.9 . . ?
C1Q C1N H1NB 109.9 . . ?
O21 C01L H01G 109.2 . . ?
O21 C01L H01H 109.2 . . ?
H01G C01L H01H 107.9 . . ?
C1R C01L O21 112.0(18) . . ?
C1R C01L H01G 109.2 . . ?
C1R C01L H01H 109.2 . . ?
O21 C01{ H01I 109.9 . . ?
O21 C01{ H01J 109.9 . . ?
O21 C01{ C02G 109.0(17) . . ?
H01I C01{ H01J 108.3 . . ?
C02G C01{ H01I 109.9 . . ?
C02G C01{ H01J 109.9 . . ?
O22 C1O C1M 108.9(17) . . ?
O22 C1O H1OA 109.9 . . ?
O22 C1O H1OB 109.9 . . ?
C1M C1O H1OA 109.9 . . ?
C1M C1O H1OB 109.9 . . ?
H1OA C1O H1OB 108.3 . . ?
O22 C03V H11 109.3 . . ?
O22 C03V HN 109.3 . . ?
O22 C03V C1S 111.8(18) . . ?
H11 C03V HN 107.9 . . ?
C1S C03V H11 109.3 . . ?
C1S C03V HN 109.3 . . ?
O24 C1P H1PA 109.5 . . ?
O24 C1P H1PB 109.5 . . ?
O24 C1P C02P 110.7(17) . . ?
H1PA C1P H1PB 108.1 . . ?
C02P C1P H1PA 109.5 . . ?
C02P C1P H1PB 109.5 . . ?
O24 C1Q C1N 110.7(18) . . ?
O24 C1Q H1QA 109.5 . . ?
O24 C1Q H1QB 109.5 . . ?
C1N C1Q H1QA 109.5 . . ?
C1N C1Q H1QB 109.5 . . ?
H1QA C1Q H1QB 108.1 . . ?
O00G C1R C01L 110(2) . . ?
O00G C1R H1RA 109.6 . . ?
O00G C1R H1RB 109.6 . . ?
C01L C1R H1RA 109.6 . . ?
C01L C1R H1RB 109.6 . . ?
H1RA C1R H1RB 108.1 . . ?
N00Q C02G C01{ 114.2(16) . . ?
N00Q C02G H02 108.7 . . ?
N00Q C02G HO 108.7 . . ?
C01{ C02G H02 108.7 . . ?
C01{ C02G HO 108.7 . . ?
H02 C02G HO 107.6 . . ?
N00Q C02N C02I 117.6(17) . . ?
N00Q C02N H12 107.9 . . ?
N00Q C02N HP 107.9 . . ?
C02I C02N H12 107.9 . . ?
C02I C02N HP 107.9 . . ?
H12 C02N HP 107.2 . . ?
N00Q C02P C1P 113.8(16) . . ?
N00Q C02P H14 108.8 . . ?
N00Q C02P HQ 108.8 . . ?
C1P C02P H14 108.8 . . ?
C1P C02P HQ 108.8 . . ?
H14 C02P HQ 107.7 . . ?
N01Y C03L C03B 111.7(18) . . ?
N01Y C03L H15 109.3 . . ?
N01Y C03L HR 109.3 . . ?
C03B C03L H15 109.3 . . ?
C03B C03L HR 109.3 . . ?
H15 C03L HR 107.9 . . ?
N01Y C1S C03V 113.8(17) . . ?
N01Y C1S H1SA 108.8 . . ?
N01Y C1S H1SB 108.8 . . ?
C03V C1S H1SA 108.8 . . ?
C03V C1S H1SB 108.8 . . ?
H1SA C1S H1SB 107.7 . . ?
C159 C1T N01Y 113.3(19) . . ?
C159 C1T H1TA 108.9 . . ?
C159 C1T H1TB 108.9 . . ?
N01Y C1T H1TA 108.9 . . ?
N01Y C1T H1TB 108.9 . . ?
H1TA C1T H1TB 107.7 . . ?
C95 C42A H42D 109.5 . . ?
C95 C42A H42E 109.5 . . ?
C95 C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C95 C43A H43D 109.5 . . ?
C95 C43A H43E 109.5 . . ?
C95 C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C95 C41A H41D 109.5 . . ?
C95 C41A H41E 109.5 . . ?
C95 C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C53 C72A H72D 109.5 . . ?
C53 C72A H72E 109.5 . . ?
C53 C72A H72F 109.5 . . ?
H72D C72A H72E 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 109.5 . . ?
C53 C71A H71D 109.5 . . ?
C53 C71A H71E 109.5 . . ?
C53 C71A H71F 109.5 . . ?
H71D C71A H71E 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 109.5 . . ?
C53 C73A H73D 109.5 . . ?
C53 C73A H73E 109.5 . . ?
C53 C73A H73F 109.5 . . ?
H73D C73A H73E 109.5 . . ?
H73D C73A H73F 109.5 . . ?
H73E C73A H73F 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
Rb1 O2 C106 C105 -53.3(13) . . . . ?
Rb1 O2 C107 C108 53.4(11) . . . . ?
Rb1 O4 C113 C114 43.5(13) . . . . ?
Rb1 O4 C112 C111 -39.1(13) . . . . ?
Rb1 O6 C119 C120 55.9(12) . . . . ?
Rb1 O6 C118 C117 -51.2(13) . . . . ?
Rb1 O5 C116 C115 49.9(14) . . . . ?
Rb1 O5 C117 C118 -44.6(13) . . . . ?
Rb1 O1 C105 C106 -45.5(16) . . . . ?
Rb1 O1 C104 C103 56.0(12) . . . . ?
Rb1 N2 C108 C107 44.1(10) . . . . ?
Rb1 N2 C114 C113 45.4(11) . . . . ?
Rb1 N2 C120 C119 39.2(11) . . . . ?
Rb1 O3 C111 C112 -53.8(11) . . . . ?
Rb1 O3 C110 C109 51.5(12) . . . . ?
Rb1 N1 C115 C116 46.0(13) . . . . ?
Rb1 N1 C109 C110 42.6(13) . . . . ?
Rb1 N1 C103 C104 40.9(14) . . . . ?
Rb2 O12 C136 C135 -49.8(18) . . . . ?
Rb2 O12 C137 C138 52.8(16) . . . . ?
Rb2 O10 C131 C132 57.8(15) . . . . ?
Rb2 O10 C130 C129 -50.5(16) . . . . ?
Rb2 N4 C126 C125 45.1(15) . . . . ?
Rb2 N4 C132 C131 40.9(16) . . . . ?
Rb2 N4 C138 C137 39.0(17) . . . . ?
Rb2 O9 C129 C130 -26(2) . . . . ?
Rb2 O9 C128 C127 27(2) . . . . ?
Rb2 O11 C134 C133 48.1(17) . . . . ?
Rb2 N3 C127 C128 40.7(18) . . . . ?
Rb2 O7 C122 C121 50.2(16) . . . . ?
Rb2 O7 C123 C124 -50.1(19) . . . . ?
Rb2 O8 C124 C123 -31.9(18) . . . . ?
Rb3 O16 C149 C150 -53(2) . . . . ?
Rb3 O16 C148 C147 54(2) . . . . ?
Rb3 O14 C142 C141 49(3) . . . . ?
Rb3 O14 C143 C144 -48.0(18) . . . . ?
Rb3 O13 C141 C142 52(2) . . . . ?
Rb3 O13 C140 C139 -54.0(18) . . . . ?
Rb3 O15 C146 C145 -21(3) . . . . ?
Rb3 O15 C147 C148 -7(3) . . . . ?
Rb3 O17 C152 C151 -50(2) . . . . ?
Rb3 O17 C153 C154 61.1(19) . . . . ?
Rb3 O18 C155 C156 -47(2) . . . . ?
Rb3 O18 C154 C153 30(2) . . . . ?
Rb3 N6 C150 C149 -50.7(16) . . . . ?
Rb3 N6 C144 C143 -46(2) . . . . ?
Rb3 N6 C156 C155 -38.9(19) . . . . ?
Rb3 N5 C145 C146 -26(2) . . . . ?
Rb3 N5 C139 C140 -43.4(18) . . . . ?
Rb3 N5 C151 C152 -41(3) . . . . ?
O2 C106 C105 O1 67.9(17) . . . . ?
O2 C107 C108 N2 -68.6(12) . . . . ?
O4 C113 C114 N2 -60.8(14) . . . . ?
O4 C112 C111 O3 62.7(13) . . . . ?
O6 C119 C120 N2 -67.5(14) . . . . ?
O6 C118 C117 O5 66.4(15) . . . . ?
C4 C3 C44 C29 160.3(6) . . . . ?
C4 C3 C44 C43 -26.5(12) . . . . ?
C4 C3 C2 C21 -164.1(6) . . . . ?
C4 C3 C2 C1 13.5(11) . . . . ?
C4 C9 C8 C7 -7.8(12) . . . . ?
C4 C9 C10 C1 10.7(12) . . . . ?
C4 C9 C10 C11 -171.5(7) . . . . ?
C4 C5 C6 C7 -2.9(12) . . . . ?
C3 C4 C9 C8 179.9(7) . . . . ?
C3 C4 C9 C10 -3.0(11) . . . . ?
C3 C4 C5 C6 -174.6(7) . . . . ?
C3 C44 C43 C45 -175.1(7) . . . . ?
C3 C44 C43 C42 -3.7(14) . . . . ?
C3 C2 C21 C20 -175.3(7) . . . . ?
C3 C2 C21 C28 2.2(10) . . . . ?
C3 C2 C1 C10 -6.0(11) . . . . ?
C3 C2 C1 C14 170.7(7) . . . . ?
O16 C149 C150 N6 73(2) . . . . ?
O16 C148 C147 O15 -37(3) . . . . ?
O12 C137 C138 N4 -64(2) . . . . ?
O5 C116 C115 N1 -64.5(15) . . . . ?
C16 C15 C20 C21 169.5(7) . . . . ?
C16 C15 C20 C19 -8.6(11) . . . . ?
C16 C15 C14 C1 -173.8(8) . . . . ?
C16 C15 C14 C13 5.0(12) . . . . ?
C16 C17 C18 C19 -8.5(12) . . . . ?
C16 C17 C95 C97 -114.7(12) . . . . ?
C16 C17 C95 C98 129.4(14) . . . . ?
C16 C17 C95 C96 -2.6(17) . . . . ?
C16 C17 C95 C42A 148.6(14) . . . . ?
C16 C17 C95 C43A 32.5(17) . . . . ?
C16 C17 C95 C41A -90.4(16) . . . . ?
C24 C25 C26 C27 -0.4(11) . . . . ?
C15 C16 C17 C18 7.9(12) . . . . ?
C15 C16 C17 C95 -178.1(8) . . . . ?
C15 C20 C21 C28 -173.7(7) . . . . ?
C15 C20 C21 C2 3.9(10) . . . . ?
C15 C20 C19 C22 -172.9(7) . . . . ?
C15 C20 C19 C18 8.0(10) . . . . ?
C15 C14 C13 C12 179.9(8) . . . . ?
O1 C104 C103 N1 -65.0(14) . . . . ?
C20 C15 C14 C1 6.1(11) . . . . ?
C20 C15 C14 C13 -175.0(7) . . . . ?
C20 C19 C22 C27 -8.2(10) . . . . ?
C20 C19 C22 C23 164.0(6) . . . . ?
C20 C19 C18 C17 0.5(11) . . . . ?
C29 C44 C43 C45 -1.4(7) . . . . ?
C29 C44 C43 C42 170.1(8) . . . . ?
C29 C28 C27 C26 22.8(11) . . . . ?
C29 C28 C27 C22 -161.8(7) . . . . ?
C29 C28 C21 C20 162.5(6) . . . . ?
C29 C28 C21 C2 -15.0(10) . . . . ?
C29 C30 C45 C43 1.9(7) . . . . ?
C29 C30 C45 C46 -169.8(6) . . . . ?
C29 C30 C31 C32 164.3(8) . . . . ?
C44 C3 C2 C21 14.4(10) . . . . ?
C44 C3 C2 C1 -168.0(6) . . . . ?
C44 C29 C28 C27 -168.7(6) . . . . ?
C44 C29 C28 C21 10.6(10) . . . . ?
C44 C29 C30 C45 -2.7(7) . . . . ?
C44 C29 C30 C31 -164.2(8) . . . . ?
C44 C43 C42 C41 -171.3(8) . . . . ?
O14 C143 C144 N6 66(2) . . . . ?
C9 C4 C3 C44 172.5(7) . . . . ?
C9 C4 C3 C2 -9.0(10) . . . . ?
C9 C4 C5 C6 -3.0(12) . . . . ?
C9 C8 C7 C6 2.0(13) . . . . ?
C9 C8 C7 C87 -179.7(8) . . . . ?
C9 C10 C1 C2 -6.3(11) . . . . ?
C9 C10 C1 C14 176.9(8) . . . . ?
C9 C10 C11 C12 179.6(9) . . . . ?
C99 C24 C25 C26 -179.1(7) . . . . ?
C99 C24 C23 C22 -179.5(7) . . . . ?
O13 C141 C142 O14 -68(3) . . . . ?
O13 C140 C139 N5 70(2) . . . . ?
C28 C29 C44 C3 5.8(9) . . . . ?
C28 C29 C44 C43 -169.1(6) . . . . ?
C28 C29 C30 C45 167.5(7) . . . . ?
C28 C29 C30 C31 6.0(14) . . . . ?
C28 C27 C26 C25 179.4(6) . . . . ?
C28 C27 C22 C19 -5.7(10) . . . . ?
C28 C27 C22 C23 -178.2(6) . . . . ?
C2 C3 C44 C29 -18.2(9) . . . . ?
C2 C3 C44 C43 155.0(8) . . . . ?
C2 C1 C14 C15 4.9(12) . . . . ?
C2 C1 C14 C13 -173.9(7) . . . . ?
C30 C29 C44 C3 177.4(6) . . . . ?
C30 C29 C44 C43 2.6(7) . . . . ?
C30 C29 C28 C27 21.9(12) . . . . ?
C30 C29 C28 C21 -158.8(7) . . . . ?
C30 C45 C43 C44 -0.3(7) . . . . ?
C30 C45 C43 C42 -174.2(6) . . . . ?
C30 C45 C46 C40 174.8(7) . . . . ?
C30 C45 C46 C33 -0.5(10) . . . . ?
O15 C146 C145 N5 35(4) . . . . ?
C27 C28 C21 C20 -18.1(10) . . . . ?
C27 C28 C21 C2 164.4(6) . . . . ?
C27 C22 C23 C24 -2.2(11) . . . . ?
C25 C24 C99 C100 111.8(8) . . . . ?
C25 C24 C99 C101 -130.8(8) . . . . ?
C25 C24 C99 C102 -10.0(11) . . . . ?
C25 C24 C23 C22 5.5(11) . . . . ?
C45 C30 C31 C32 3.7(10) . . . . ?
C45 C43 C42 C41 -0.3(9) . . . . ?
C45 C46 C33 C32 2.3(9) . . . . ?
C45 C46 C33 C34 176.7(6) . . . . ?
C21 C20 C19 C22 9.1(10) . . . . ?
C21 C20 C19 C18 -170.1(7) . . . . ?
C21 C28 C27 C26 -156.5(7) . . . . ?
C21 C28 C27 C22 18.9(10) . . . . ?
C21 C2 C1 C10 171.7(6) . . . . ?
C21 C2 C1 C14 -11.6(11) . . . . ?
C43 C45 C46 C40 4.0(10) . . . . ?
C43 C45 C46 C33 -171.2(6) . . . . ?
C43 C42 C41 C40 1.8(10) . . . . ?
C26 C27 C22 C19 169.9(6) . . . . ?
C26 C27 C22 C23 -2.6(10) . . . . ?
C47 C35 C34 C39 -176.8(7) . . . . ?
C47 C35 C34 C33 6.9(11) . . . . ?
C47 C35 C36 C37 176.3(7) . . . . ?
C47 C35 C36 C57 -5.2(11) . . . . ?
C47 C48 C49 C50 -2.2(13) . . . . ?
C47 C52 C51 C50 -4.0(13) . . . . ?
C19 C20 C21 C28 4.4(10) . . . . ?
C19 C20 C21 C2 -178.1(6) . . . . ?
C19 C22 C23 C24 -174.5(7) . . . . ?
C17 C16 C15 C20 0.7(12) . . . . ?
C17 C16 C15 C14 -179.3(7) . . . . ?
C40 C46 C33 C32 -173.4(6) . . . . ?
C40 C46 C33 C34 0.9(7) . . . . ?
C40 C39 C34 C35 -177.4(6) . . . . ?
C40 C39 C34 C33 -0.2(7) . . . . ?
O3 C110 C109 N1 -67.5(16) . . . . ?
C67 C68 C69 C70 -1.7(15) . . . . ?
C67 C37 C36 C35 176.6(7) . . . . ?
C67 C37 C36 C57 -1.9(10) . . . . ?
C67 C72 C71 C70 2.9(15) . . . . ?
C8 C9 C10 C1 -172.4(7) . . . . ?
C8 C9 C10 C11 5.5(13) . . . . ?
C8 C7 C6 C5 3.5(12) . . . . ?
C8 C7 C87 C88 -117.8(10) . . . . ?
C8 C7 C87 C89 121.3(9) . . . . ?
C8 C7 C87 C90 1.6(15) . . . . ?
C8 C7 C87 C26A 57.9(19) . . . . ?
C8 C7 C87 C25A 179.2(18) . . . . ?
C8 C7 C87 C97A -57.6(19) . . . . ?
C22 C27 C26 C25 3.9(11) . . . . ?
C22 C19 C18 C17 -178.6(7) . . . . ?
C10 C9 C8 C7 175.2(8) . . . . ?
C10 C1 C14 C15 -178.4(7) . . . . ?
C10 C1 C14 C13 2.7(12) . . . . ?
C1 C2 C21 C20 7.1(10) . . . . ?
C1 C2 C21 C28 -175.5(7) . . . . ?
C1 C10 C11 C12 -2.5(13) . . . . ?
C1 C14 C13 C12 -1.2(13) . . . . ?
C18 C19 C22 C27 170.9(7) . . . . ?
C18 C19 C22 C23 -16.9(11) . . . . ?
C18 C17 C95 C97 59.2(14) . . . . ?
C18 C17 C95 C98 -56.6(16) . . . . ?
C18 C17 C95 C96 171.3(15) . . . . ?
C18 C17 C95 C42A -37.5(16) . . . . ?
C18 C17 C95 C43A -153.6(15) . . . . ?
C18 C17 C95 C41A 83.6(16) . . . . ?
C23 C24 C99 C100 -62.8(9) . . . . ?
C23 C24 C99 C101 54.6(10) . . . . ?
C23 C24 C99 C102 175.4(8) . . . . ?
C23 C24 C25 C26 -4.3(11) . . . . ?
C77 C38 C39 C40 -4.3(11) . . . . ?
C77 C38 C39 C34 177.9(6) . . . . ?
C77 C38 C37 C67 5.2(10) . . . . ?
C77 C38 C37 C36 -178.4(7) . . . . ?
C77 C82 C81 C80 4.0(14) . . . . ?
C77 C78 C79 C80 4.0(15) . . . . ?
C38 C77 C82 C81 -170.8(8) . . . . ?
C38 C77 C78 C79 166.9(8) . . . . ?
C38 C39 C34 C35 0.9(9) . . . . ?
C38 C39 C34 C33 178.0(6) . . . . ?
C38 C37 C36 C35 0.1(10) . . . . ?
C38 C37 C36 C57 -178.4(7) . . . . ?
C35 C47 C48 C49 -173.8(7) . . . . ?
C35 C47 C52 C51 176.8(7) . . . . ?
C35 C34 C33 C32 -12.2(14) . . . . ?
C35 C34 C33 C46 176.1(7) . . . . ?
C35 C36 C57 C58 -55.3(11) . . . . ?
C35 C36 C57 C62 124.5(9) . . . . ?
C46 C45 C43 C44 171.3(6) . . . . ?
C46 C45 C43 C42 -2.6(9) . . . . ?
C46 C40 C39 C38 -177.2(8) . . . . ?
C46 C40 C39 C34 0.8(7) . . . . ?
C46 C40 C41 C42 -0.5(9) . . . . ?
C31 C30 C45 C43 169.3(6) . . . . ?
C31 C30 C45 C46 -2.4(9) . . . . ?
C31 C32 C33 C46 -1.1(9) . . . . ?
C31 C32 C33 C34 -172.4(8) . . . . ?
C48 C47 C35 C34 -65.8(10) . . . . ?
C48 C47 C35 C36 116.1(8) . . . . ?
C48 C47 C52 C51 -0.2(11) . . . . ?
C48 C49 C50 C51 -1.8(13) . . . . ?
C48 C49 C50 C53 179.7(8) . . . . ?
C39 C40 C46 C45 -176.9(6) . . . . ?
C39 C40 C46 C33 -1.1(7) . . . . ?
C39 C40 C41 C42 171.5(8) . . . . ?
C39 C38 C37 C67 -174.4(7) . . . . ?
C39 C38 C37 C36 2.0(10) . . . . ?
C39 C34 C33 C32 171.3(9) . . . . ?
C39 C34 C33 C46 -0.4(7) . . . . ?
C34 C35 C36 C37 -1.7(10) . . . . ?
C34 C35 C36 C57 176.8(7) . . . . ?
C106 O2 C107 C108 -178.7(10) . . . . ?
C33 C32 C31 C30 -2.0(11) . . . . ?
C68 C67 C37 C38 117.7(8) . . . . ?
C68 C67 C37 C36 -58.8(10) . . . . ?
C68 C67 C72 C71 -5.5(13) . . . . ?
C68 C69 C70 C71 -1.2(16) . . . . ?
C68 C69 C70 C73 -169.8(10) . . . . ?
C14 C15 C20 C21 -10.5(11) . . . . ?
C14 C15 C20 C19 171.4(6) . . . . ?
C14 C13 C12 C11 -2.3(15) . . . . ?
C14 C13 C12 C91 177.6(11) . . . . ?
C14 C13 C12 C27A 179.9(12) . . . . ?
C37 C67 C68 C69 -175.0(8) . . . . ?
C37 C67 C72 C71 174.4(8) . . . . ?
C37 C38 C39 C40 175.3(7) . . . . ?
C37 C38 C39 C34 -2.5(10) . . . . ?
C37 C36 C57 C58 123.2(9) . . . . ?
C37 C36 C57 C62 -57.1(11) . . . . ?
O17 C152 C151 N5 66(3) . . . . ?
O17 C153 C154 O18 -65(2) . . . . ?
C41 C40 C46 C45 -2.3(9) . . . . ?
C41 C40 C46 C33 173.5(6) . . . . ?
C41 C40 C39 C38 10.3(14) . . . . ?
C41 C40 C39 C34 -171.7(8) . . . . ?
C36 C35 C34 C39 1.2(10) . . . . ?
C36 C35 C34 C33 -175.1(7) . . . . ?
C36 C57 C58 C59 -176.7(8) . . . . ?
C36 C57 C62 C61 177.2(8) . . . . ?
C13 C12 C11 C10 4.1(15) . . . . ?
C13 C12 C91 C93 66.1(16) . . . . ?
C13 C12 C91 C92 -171.9(13) . . . . ?
C13 C12 C91 C94 -52.9(15) . . . . ?
C13 C12 C27A C30A 142.5(15) . . . . ?
C13 C12 C27A C98A -104.7(14) . . . . ?
C13 C12 C27A C1A 14(2) . . . . ?
C49 C50 C51 C52 4.8(13) . . . . ?
C49 C50 C53 C55 -5.5(19) . . . . ?
C49 C50 C53 C56 -129(2) . . . . ?
C49 C50 C53 C54 107(2) . . . . ?
C49 C50 C53 C72A -106(3) . . . . ?
C49 C50 C53 C71A 9(3) . . . . ?
C49 C50 C53 C73A 137(2) . . . . ?
C107 O2 C106 C105 177.7(11) . . . . ?
C72 C67 C68 C69 4.9(13) . . . . ?
C72 C67 C37 C38 -62.2(11) . . . . ?
C72 C67 C37 C36 121.4(8) . . . . ?
C72 C71 C70 C69 0.6(17) . . . . ?
C72 C71 C70 C73 169.5(10) . . . . ?
C52 C47 C35 C34 117.4(8) . . . . ?
C52 C47 C35 C36 -60.7(10) . . . . ?
C52 C47 C48 C49 3.2(11) . . . . ?
C82 C77 C38 C39 -79.5(9) . . . . ?
C82 C77 C38 C37 100.8(8) . . . . ?
C82 C77 C78 C79 -6.0(12) . . . . ?
C82 C81 C80 C79 -6.0(14) . . . . ?
C82 C81 C80 C83 167.5(9) . . . . ?
O18 C155 C156 N6 57(2) . . . . ?
C119 O6 C118 C117 -178.4(12) . . . . ?
C95 C17 C18 C19 177.5(7) . . . . ?
C69 C70 C73 C74 170.5(19) . . . . ?
C69 C70 C73 C76 -74.6(19) . . . . ?
C69 C70 C73 C75 40(2) . . . . ?
C69 C70 C73 C93A -34.2(17) . . . . ?
C69 C70 C73 C94A -157.3(14) . . . . ?
C69 C70 C73 C92A 81.7(16) . . . . ?
C5 C4 C3 C44 -16.0(11) . . . . ?
C5 C4 C3 C2 162.4(7) . . . . ?
C5 C4 C9 C8 7.9(11) . . . . ?
C5 C4 C9 C10 -175.0(7) . . . . ?
C105 O1 C104 C103 -171.1(12) . . . . ?
C108 N2 C114 C113 -74.1(12) . . . . ?
C108 N2 C120 C119 158.5(10) . . . . ?
C6 C7 C87 C88 60.6(12) . . . . ?
C6 C7 C87 C89 -60.4(11) . . . . ?
C6 C7 C87 C90 179.9(11) . . . . ?
C6 C7 C87 C26A -123.8(18) . . . . ?
C6 C7 C87 C25A -3(2) . . . . ?
C6 C7 C87 C97A 120.7(17) . . . . ?
C113 O4 C112 C111 171.7(11) . . . . ?
C57 C58 C59 C60 -0.6(15) . . . . ?
C57 C62 C61 C60 -0.2(16) . . . . ?
C141 O13 C140 C139 177.7(19) . . . . ?
C11 C10 C1 C2 175.8(7) . . . . ?
C11 C10 C1 C14 -0.9(11) . . . . ?
C11 C12 C91 C93 -114.0(15) . . . . ?
C11 C12 C91 C92 8.0(19) . . . . ?
C11 C12 C91 C94 127.0(14) . . . . ?
C11 C12 C27A C30A -35(2) . . . . ?
C11 C12 C27A C98A 77.5(16) . . . . ?
C11 C12 C27A C1A -163.7(17) . . . . ?
C114 N2 C108 C107 163.6(9) . . . . ?
C114 N2 C120 C119 -78.4(12) . . . . ?
N4 C126 C125 O8 -68.4(19) . . . . ?
N4 C132 C131 O10 -71.0(18) . . . . ?
C120 N2 C108 C107 -75.4(11) . . . . ?
C120 N2 C114 C113 163.1(10) . . . . ?
C118 O6 C119 C120 -177.5(10) . . . . ?
C142 O14 C143 C144 178(2) . . . . ?
C51 C50 C53 C55 176.2(17) . . . . ?
C51 C50 C53 C56 53(2) . . . . ?
C51 C50 C53 C54 -71(2) . . . . ?
C51 C50 C53 C72A 76(3) . . . . ?
C51 C50 C53 C71A -170(3) . . . . ?
C51 C50 C53 C73A -41(3) . . . . ?
C58 C57 C62 C61 -3.1(13) . . . . ?
C81 C80 C79 C78 2.2(15) . . . . ?
C81 C80 C83 C86 66.7(13) . . . . ?
C81 C80 C83 C84 -174.8(11) . . . . ?
C81 C80 C83 C85 -53.6(15) . . . . ?
C81 C80 C83 C76A -109(2) . . . . ?
C81 C80 C83 C74A 7(2) . . . . ?
C81 C80 C83 C75A 128(2) . . . . ?
C87 C7 C6 C5 -174.9(8) . . . . ?
C149 O16 C148 C147 175(2) . . . . ?
O9 C129 C130 O10 54(2) . . . . ?
C78 C77 C38 C39 107.9(8) . . . . ?
C78 C77 C38 C37 -71.7(9) . . . . ?
C78 C77 C82 C81 2.0(12) . . . . ?
C112 O4 C113 C114 -167.5(11) . . . . ?
C148 O16 C149 C150 -166.4(19) . . . . ?
C121 N3 C127 C128 157.5(16) . . . . ?
C62 C57 C58 C59 3.5(13) . . . . ?
C71 C70 C73 C74 2(2) . . . . ?
C71 C70 C73 C76 116.9(18) . . . . ?
C71 C70 C73 C75 -128(2) . . . . ?
C71 C70 C73 C93A 157.3(14) . . . . ?
C71 C70 C73 C94A 34.3(18) . . . . ?
C71 C70 C73 C92A -86.7(15) . . . . ?
C91 C12 C11 C10 -175.8(12) . . . . ?
C53 C50 C51 C52 -176.7(8) . . . . ?
C116 O5 C117 C118 175.7(12) . . . . ?
C59 C60 C61 C62 3.1(18) . . . . ?
C59 C60 C63 C64 68.5(16) . . . . ?
C59 C60 C63 C66 -167.2(13) . . . . ?
C59 C60 C63 C65 -48.8(15) . . . . ?
C59 C60 C63 C78A 24.8(18) . . . . ?
C59 C60 C63 C96A -104.8(17) . . . . ?
C59 C60 C63 C95A 138.5(15) . . . . ?
C61 C60 C59 C58 -2.8(18) . . . . ?
C61 C60 C63 C64 -113.7(15) . . . . ?
C61 C60 C63 C66 10.5(18) . . . . ?
C61 C60 C63 C65 128.9(14) . . . . ?
C61 C60 C63 C78A -157.5(17) . . . . ?
C61 C60 C63 C96A 73.0(19) . . . . ?
C61 C60 C63 C95A -43.8(17) . . . . ?
C104 O1 C105 C106 -179.5(12) . . . . ?
C140 O13 C141 C142 179(2) . . . . ?
C133 N3 C127 C128 -79(2) . . . . ?
C117 O5 C116 C115 -172.6(11) . . . . ?
C111 O3 C110 C109 177.8(11) . . . . ?
C135 O11 C134 C133 177.7(16) . . . . ?
C146 O15 C147 C148 -175(2) . . . . ?
C115 N1 C109 C110 -77.4(15) . . . . ?
C115 N1 C103 C104 164.5(11) . . . . ?
C129 O9 C128 C127 -170.1(17) . . . . ?
C152 O17 C153 C154 -175.7(19) . . . . ?
C153 O17 C152 C151 -167.0(18) . . . . ?
C147 O15 C146 C145 148(2) . . . . ?
C150 N6 C144 C143 70(2) . . . . ?
C150 N6 C156 C155 -158.5(16) . . . . ?
C110 O3 C111 C112 178.5(10) . . . . ?
O11 C135 C136 O12 73(2) . . . . ?
C143 O14 C142 C141 -176(2) . . . . ?
C79 C80 C83 C86 -120.0(12) . . . . ?
C79 C80 C83 C84 -1.5(15) . . . . ?
C79 C80 C83 C85 119.7(12) . . . . ?
C79 C80 C83 C76A 64(2) . . . . ?
C79 C80 C83 C74A -179.5(19) . . . . ?
C79 C80 C83 C75A -59(2) . . . . ?
C126 N4 C132 C131 -78.5(16) . . . . ?
C126 N4 C138 C137 157.3(14) . . . . ?
C126 C125 O8 Rb2 52.5(15) . . . . ?
C126 C125 O8 C124 -161.9(14) . . . . ?
C83 C80 C79 C78 -171.5(9) . . . . ?
C109 N1 C115 C116 164.4(10) . . . . ?
C109 N1 C103 C104 -76.4(14) . . . . ?
N3 C121 C122 O7 -67(2) . . . . ?
N3 C133 C134 O11 -65(2) . . . . ?
N3 C127 C128 O9 -49(2) . . . . ?
C132 N4 C126 C125 166.3(14) . . . . ?
C132 N4 C138 C137 -82.8(17) . . . . ?
C103 N1 C115 C116 -78.1(14) . . . . ?
C103 N1 C109 C110 162.0(12) . . . . ?
C136 O12 C137 C138 -177.6(15) . . . . ?
C136 C135 O11 Rb2 -53.1(18) . . . . ?
C136 C135 O11 C134 174.7(15) . . . . ?
C134 C133 N3 Rb2 43(2) . . . . ?
C134 C133 N3 C121 -74(2) . . . . ?
C134 C133 N3 C127 161.3(15) . . . . ?
C145 N5 C139 C140 -165.1(15) . . . . ?
C145 N5 C151 C152 75(3) . . . . ?
C139 N5 C145 C146 97(2) . . . . ?
C139 N5 C151 C152 -161(2) . . . . ?
C63 C60 C59 C58 175.1(9) . . . . ?
C63 C60 C61 C62 -174.6(9) . . . . ?
C144 N6 C150 C149 -166.4(15) . . . . ?
C144 N6 C156 C155 79(2) . . . . ?
C131 O10 C130 C129 -171.3(14) . . . . ?
C155 O18 C154 C153 -178.7(18) . . . . ?
C137 O12 C136 C135 179.7(16) . . . . ?
C156 N6 C150 C149 71(2) . . . . ?
C156 N6 C144 C143 -165.8(17) . . . . ?
C154 O18 C155 C156 164.7(16) . . . . ?
C138 N4 C126 C125 -76.3(16) . . . . ?
C138 N4 C132 C131 163.8(14) . . . . ?
C125 O8 C124 C123 -175.6(14) . . . . ?
C151 N5 C145 C146 -135.2(19) . . . . ?
C151 N5 C139 C140 73(2) . . . . ?
O7 C123 C124 O8 57(2) . . . . ?
C122 C121 N3 Rb2 42(2) . . . . ?
C122 C121 N3 C133 159.3(16) . . . . ?
C122 C121 N3 C127 -74(2) . . . . ?
C122 O7 C123 C124 -177.7(15) . . . . ?
C130 O10 C131 C132 179.3(13) . . . . ?
C128 O9 C129 C130 170.0(17) . . . . ?
C123 O7 C122 C121 176.2(15) . . . . ?
C27A C12 C11 C10 -178.1(12) . . . . ?
O03X C1B C1D N0 -72(2) . . . . ?
Rb O03X C157 C04B -54.1(17) . . . . ?
Rb O03X C1B C1D 60.4(15) . . . . ?
Rb O2A C84A C0 54.5(19) . . . . ?
Rb O2A C89A C90A -34(2) . . . . ?
Rb O02Y C03P C86A -35(2) . . . . ?
Rb O02Y C87A C88A 60.3(16) . . . . ?
Rb O23 C04B C157 -48.4(16) . . . . ?
Rb O23 C83A C82A 53.8(17) . . . . ?
Rb O00L C04N C1C 59.4(16) . . . . ?
Rb O00L C86A C03P -46(2) . . . . ?
Rb O86A C85A C1E 55.3(19) . . . . ?
Rb O86A C90A C89A -59.5(19) . . . . ?
Rb N02O C0 C84A 38.9(18) . . . . ?
Rb N02O C1C C04N 37.8(17) . . . . ?
Rb N02O C82A C83A 39.7(17) . . . . ?
Rb N0 C1D C1B 40(2) . . . . ?
Rb N0 C1E C85A 38.4(19) . . . . ?
Rb N0 C88A C87A 42.0(19) . . . . ?
O2A C84A C0 N02O -66(2) . . . . ?
O2A C89A C90A O86A 65(2) . . . . ?
O02Y C03P C86A O00L 58(3) . . . . ?
O02Y C87A C88A N0 -72(2) . . . . ?
O23 C04B C157 O03X 71.2(19) . . . . ?
O23 C83A C82A N02O -66(2) . . . . ?
O00L C04N C1C N02O -71(2) . . . . ?
O86A C85A C1E N0 -68(2) . . . . ?
C84A O2A C89A C90A -178.5(17) . . . . ?
C89A O2A C84A C0 -159.1(16) . . . . ?
C03P O02Y C87A C88A -165.9(16) . . . . ?
C87A O02Y C03P C86A -168.6(18) . . . . ?
C04B O23 C83A C82A -175.0(15) . . . . ?
C83A O23 C04B C157 -178.5(14) . . . . ?
C04N O00L C86A C03P -167.7(17) . . . . ?
C86A O00L C04N C1C -176.6(15) . . . . ?
C157 O03X C1B C1D -176.1(14) . . . . ?
C1B O03X C157 C04B -177.6(14) . . . . ?
C85A O86A C90A C89A 177.5(16) . . . . ?
C90A O86A C85A C1E 175.3(16) . . . . ?
C0 N02O C1C C04N -81.9(18) . . . . ?
C0 N02O C82A C83A 156.6(13) . . . . ?
C1C N02O C0 C84A 160.6(16) . . . . ?
C1C N02O C82A C83A -82.2(18) . . . . ?
C82A N02O C0 C84A -80.7(19) . . . . ?
C82A N02O C1C C04N 160.2(15) . . . . ?
C1D N0 C1E C85A 158.7(16) . . . . ?
C1D N0 C88A C87A -78(2) . . . . ?
C1E N0 C1D C1B -79(2) . . . . ?
C1E N0 C88A C87A 158.8(16) . . . . ?
C88A N0 C1D C1B 158.8(15) . . . . ?
C88A N0 C1E C85A -78(2) . . . . ?
C04F N03N C1L C158 86.4(18) . . . . ?
C04F N03N C81A C1H -163.4(17) . . . . ?
Rb5 O00T C158 C1L -38(2) . . . . ?
Rb5 O00T C1F C1G 18(2) . . . . ?
Rb5 O25 C02S C02K 51(2) . . . . ?
Rb5 O25 C03Y C04K -46.2(16) . . . . ?
Rb5 O0 C79A C77A -39.4(19) . . . . ?
Rb5 O0 C80A C1I 31(2) . . . . ?
Rb5 O19 C02X C1K -44(2) . . . . ?
Rb5 O19 C1G C1F 46(2) . . . . ?
Rb5 O01T C1H C81A -55.1(19) . . . . ?
Rb5 O01T C1I C80A 56.2(17) . . . . ?
Rb5 O00O C02K C02S 52(2) . . . . ?
Rb5 O00O C1J C04F -50.2(17) . . . . ?
Rb5 N02Q C1K C02X -49.8(15) . . . . ?
Rb5 N02Q C04K C03Y -53.7(18) . . . . ?
Rb5 N02Q C77A C79A -45.8(18) . . . . ?
Rb5 N03N C1L C158 -33.9(18) . . . . ?
Rb5 N03N C81A C1H -40(2) . . . . ?
O00T C158 C1L N03N 53(3) . . . . ?
O00T C1F C1G O19 -47(3) . . . . ?
O25 C02S C02K O00O -70(3) . . . . ?
O25 C03Y C04K N02Q 71(2) . . . . ?
O0 C79A C77A N02Q 58(2) . . . . ?
O0 C80A C1I O01T -62(2) . . . . ?
O19 C02X C1K N02Q 67(2) . . . . ?
O01T C1H C81A N03N 69(2) . . . . ?
N03N C04F C1J O00O 67(2) . . . . ?
C158 O00T C1F C1G 177.9(18) . . . . ?
C1F O00T C158 C1L 161.2(18) . . . . ?
C02S O25 C03Y C04K 179.0(18) . . . . ?
C03Y O25 C02S C02K -172.9(19) . . . . ?
C79A O0 C80A C1I -173.3(18) . . . . ?
C80A O0 C79A C77A 167.0(16) . . . . ?
C02X O19 C1G C1F 179.7(18) . . . . ?
C1G O19 C02X C1K -173.9(18) . . . . ?
C1H O01T C1I C80A 177.9(17) . . . . ?
C1I O01T C1H C81A -173.0(15) . . . . ?
C02K O00O C1J C04F -178.6(17) . . . . ?
C1J C04F N03N Rb5 -43.4(16) . . . . ?
C1J C04F N03N C1L -162.6(14) . . . . ?
C1J C04F N03N C81A 76.3(19) . . . . ?
C1J O00O C02K C02S -179.6(17) . . . . ?
C1K N02Q C04K C03Y 63.3(19) . . . . ?
C1K N02Q C77A C79A -164.7(16) . . . . ?
C04K N02Q C1K C02X -166.0(13) . . . . ?
C04K N02Q C77A C79A 70(2) . . . . ?
C77A N02Q C1K C02X 69.6(19) . . . . ?
C77A N02Q C04K C03Y -171.4(15) . . . . ?
C1L N03N C81A C1H 75(2) . . . . ?
C81A N03N C1L C158 -146.0(16) . . . . ?
C159 O00G C1R C01L 175(2) . . . . ?
Rb4 O20 C02I C02N 41(3) . . . . ?
Rb4 O20 C1M C1O -41(3) . . . . ?
Rb4 O00C C03B C03L 50(2) . . . . ?
Rb4 O00C C1N C1Q -44(3) . . . . ?
Rb4 O21 C01L C1R -44(3) . . . . ?
Rb4 O21 C01{ C02G 52(2) . . . . ?
Rb4 O22 C1O C1M -53(2) . . . . ?
Rb4 O22 C03V C1S 51(2) . . . . ?
Rb4 O24 C1P C02P 54(2) . . . . ?
Rb4 O24 C1Q C1N -57(2) . . . . ?
Rb4 O00G C1R C01L -53(3) . . . . ?
Rb4 N00Q C02G C01{ 46(2) . . . . ?
Rb4 N00Q C02N C02I 41(2) . . . . ?
Rb4 N00Q C02P C1P 43(2) . . . . ?
Rb4 N01Y C03L C03B 50(2) . . . . ?
Rb4 N01Y C1S C03V 43(2) . . . . ?
Rb4 N01Y C1T C159 45(2) . . . . ?
O20 C02I C02N N00Q -57(3) . . . . ?
O20 C1M C1O O22 64(3) . . . . ?
O00C C03B C03L N01Y -66(3) . . . . ?
O00C C1N C1Q O24 70(3) . . . . ?
O21 C01L C1R O00G 67(3) . . . . ?
O21 C01{ C02G N00Q -69(3) . . . . ?
O22 C03V C1S N01Y -67(3) . . . . ?
O24 C1P C02P N00Q -69(3) . . . . ?
O00G C159 C1T N01Y -66(3) . . . . ?
C02I O20 C1M C1O 171(2) . . . . ?
C1M O20 C02I C02N -173(2) . . . . ?
C03B O00C C1N C1Q 173(2) . . . . ?
C1N O00C C03B C03L -170(2) . . . . ?
C01L O21 C01{ C02G -172(2) . . . . ?
C01{ O21 C01L C1R 180(3) . . . . ?
C1O O22 C03V C1S 178(2) . . . . ?
C03V O22 C1O C1M 179(2) . . . . ?
C1P O24 C1Q C1N 177(2) . . . . ?
C1Q O24 C1P C02P 178(2) . . . . ?
C02G N00Q C02N C02I -76(2) . . . . ?
C02G N00Q C02P C1P 160.8(18) . . . . ?
C02N N00Q C02G C01{ 163.6(17) . . . . ?
C02N N00Q C02P C1P -77(2) . . . . ?
C02P N00Q C02G C01{ -73(2) . . . . ?
C02P N00Q C02N C02I 161(2) . . . . ?
C03L N01Y C1S C03V -77(3) . . . . ?
C03L N01Y C1T C159 168(2) . . . . ?
C1S N01Y C03L C03B 168.8(19) . . . . ?
C1S N01Y C1T C159 -74(2) . . . . ?
C1T C159 O00G Rb4 53(2) . . . . ?
C1T C159 O00G C1R -178(3) . . . . ?
C1T N01Y C03L C03B -74(2) . . . . ?
C1T N01Y C1S C03V 163(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.124 0.000 -0.624 2297.5 534.5 '14 C4H8O'
2 0.500 0.500 0.000 170.9 37.9 '1 C4H8O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

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

data_Rb_1_2
_database_code_depnum_ccdc_archive 'CCDC 2392159'
loop_
_audit_author_name
_audit_author_address
'Zheng Wei'
;University at Albany, State University of New York
United States of America
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;

#=====================================================================
# start Validation Reply Form
_vrf_CELLZ01_Rb_1_2              
;
RESPONSE: 
In each unit cell, 40 severely disordered THF molecules
were removed by Olex2's Solvent Mask subroutine so they are not included in
the structure model and _atom_site_* section of cif file. But the reported
formula includes the solvents, which causes the formula discrepancy
between the one calculated from atom_site data and the reported one.
;
_vrf_FORMU01_Rb_1_2              
;
RESPONSE: 
In each unit cell, 40 severely disordered THF molecules
were removed by Olex2's Solvent Mask subroutine so they are not included in
the structure model and _atom_site_* section of cif file. But the reported
formula includes the solvents, which causes the atom counts discrepancy.
;
_vrf_PLAT041_Rb_1_2              
;
RESPONSE: 
In each unit cell, 40 severely disordered THF molecules
were removed by Olex2's Solvent Mask subroutine so they are not included in
the structure model and _atom_site_* section of cif file. But the reported
formula includes the solvents, which causes the discrepancy between the
calculated SumFormula and the reported SumFormula.
;

_vrf_PLAT042_Rb_1_2              
;
RESPONSE: 
In each unit cell, 40 severely disordered THF molecules
were removed by Olex2's Solvent Mask subroutine so they are not included in
the structure model and _atom_site_* section of cif file. But the reported
MoietyFormula includes the solvents, which causes the discrepancy.
;

_vrf_PLAT051_Rb_1_2              
;
RESPONSE: 
In each unit cell, 40 severely disordered THF molecules
were removed by Olex2's Solvent Mask subroutine so they are not included in
the calculation of Mu(calc). But the calculation of the reported Mu includes
 the solvents, which causes the discrepancy between the calculated Mu and 
the reported Mu.
;
_vrf_PLAT068_Rb_1_2              
;
RESPONSE: 
In each unit cell, 40 severely disordered THF molecules
were removed by Olex2's Solvent Mask subroutine so they are not included in
the structure model and _atom_site_* section of cif file. The reported F000
counts these solvent molecules while the calculated F000 does not,
which causes the discrepancy between these two.
;
_vrf_PLAT606_Rb_1_2              
;
RESPONSE: 
Olex2's Solvent Mask subroutine was applied to remove 40 severely disordered 
THF molecules in the unit cell, thus leaving large voids.
;
_vrf_PLAT868_Rb_1_2              
;
RESPONSE: 
In each unit cell, there are 40 severely disordered THF molecules
that can not be modeled by disorders. So Olex2's Solvent Mask 
subroutine was applied to remove them.
;

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


_audit_creation_date             2023-12-13
_audit_creation_method           
;
Olex2 1.5-ac6-012
(compiled 2023.08.24 svn.re1ec1418 for Rigaku Oxford Diffraction, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C126 H150 O12 Rb2, 2.5(C4 H8 O)'
_chemical_formula_sum            'C136 H170 O14.50 Rb2'
_chemical_formula_weight         2207.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O Rb'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.4688 1.6079 '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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   27.49950(10)
_cell_length_b                   27.49950(10)
_cell_length_c                   70.8136(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     53550.8(5)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    33472
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      78.6370
_cell_measurement_theta_min      2.4570
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.809
_exptl_absorpt_coefficient_mu    1.385
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.100a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             18816
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       90
_diffrn_reflns_limit_l_min       -71
_diffrn_reflns_number            105590
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.714
_diffrn_reflns_theta_min         2.592
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -76.00  16.72   0.38   10.00    --  -49.93 101.00 -72.00  244
  2  ω    109.00 168.66   0.38   40.00    --  111.50 101.00 -72.00  157
  3  ω    107.00 131.70   0.38   40.00    --  111.50  61.00 -90.00   65
  4  ω    140.00 166.22   0.38   40.00    --  111.50  61.00 -90.00   69
  5  ω    -19.00  16.72   0.38   10.00    --  -49.93  19.00 -60.00   94
  6  ω    104.00 175.82   0.38   40.00    --  111.50  15.00-150.00  189
  7  ω     48.00  74.22   0.38   40.00    --  111.50 -61.00 -90.00   69
  8  ω     41.00  66.08   0.38   40.00    --  111.50 -61.00 -60.00   66
  9  ω     42.00  67.08   0.38   40.00    --  111.50 -61.00 -30.00   66
 10  ω     62.00  87.08   0.38   40.00    --  111.50 -77.00-180.00   66
 11  ω     56.00  94.00   0.38   40.00    --  111.50-140.00 116.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0077212000
_diffrn_orient_matrix_UB_12      -0.0464832000
_diffrn_orient_matrix_UB_13      -0.0117997000
_diffrn_orient_matrix_UB_21      -0.0149203000
_diffrn_orient_matrix_UB_22      0.0312657000
_diffrn_orient_matrix_UB_23      -0.0170859000
_diffrn_orient_matrix_UB_31      0.0534418000
_diffrn_orient_matrix_UB_32      0.0020149000
_diffrn_orient_matrix_UB_33      -0.0065014000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21953
_reflns_number_total             28218
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.100a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.100a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.100a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac6-012 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-012 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1890
_refine_ls_number_reflns         28218
_refine_ls_number_restraints     2226
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0771P)²+35.8776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1452
_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
 C54-C79 = C80-C79 = C79-C42
 1.54 with sigma of 0.02
 C52-C167 = C148-C37 = C148-C150 = C124-C167 = C89-C148 = C130-C167
 1.54 with sigma of 0.02
 C135-C132 = C132-C55 = C81-C132
 1.54 with sigma of 0.02
 C129-C35 = C129-C133 = C134-C129
 1.54 with sigma of 0.02
 C129-C133 = C166-C64 = C166-C99 = C168-C166 = C129-C35 = C134-C129
 1.54 with sigma of 0.02
 C141-C139 = C85-C141 = C56-C141 = C80-C79 = C79-C54 = C79-C42
 1.54 with sigma of 0.02
 C128-C158 \\sim C128-C136
 with sigma of 0.02
 C158-C27 \\sim C136-C84
 with sigma of 0.02
 C158-C69 \\sim C136-C82
 with sigma of 0.02
 C27-C71 \\sim C84-C138
 with sigma of 0.02
 C69-C122 \\sim C82-C137
 with sigma of 0.02
 C71-C50 \\sim C138-C31
 with sigma of 0.02
 C50-C122 \\sim C31-C137
 with sigma of 0.02
 C50-C79 \\sim C31-C141
 with sigma of 0.02
 C79-C54 \\sim C141-C85
 with sigma of 0.02
 C79-C80 \\sim C141-C139
 with sigma of 0.02
 C79-C42 \\sim C141-C56
 with sigma of 0.02
 C128-C27 \\sim C128-C84
 with sigma of 0.04
 C128-C69 \\sim C128-C82
 with sigma of 0.04
 C158-C71 \\sim C136-C138
 with sigma of 0.04
 C158-C122 \\sim C136-C137
 with sigma of 0.04
 C27-C69 \\sim C84-C82
 with sigma of 0.04
 C27-C50 \\sim C84-C31
 with sigma of 0.04
 C69-C50 \\sim C82-C31
 with sigma of 0.04
 C71-C122 \\sim C138-C137
 with sigma of 0.04
 C71-C79 \\sim C138-C141
 with sigma of 0.04
 C50-C54 \\sim C31-C85
 with sigma of 0.04
 C50-C80 \\sim C31-C139
 with sigma of 0.04
 C50-C42 \\sim C31-C56
 with sigma of 0.04
 C122-C79 \\sim C137-C141
 with sigma of 0.04
 C54-C80 \\sim C85-C139
 with sigma of 0.04
 C54-C42 \\sim C85-C56
 with sigma of 0.04
 C80-C42 \\sim C139-C56
 with sigma of 0.04
 C74-C106 \\sim C74-C58
 with sigma of 0.02
 C94-C1 \\sim C87-C146
 with sigma of 0.02
 C94-C3 \\sim C87-C144
 with sigma of 0.02
 C106-C1 \\sim C58-C146
 with sigma of 0.02
 C106-C12 \\sim C58-C143
 with sigma of 0.02
 C3-C167 \\sim C144-C148
 with sigma of 0.02
 C3-C73 \\sim C144-C43
 with sigma of 0.02
 C167-C124 \\sim C148-C150
 with sigma of 0.02
 C167-C52 \\sim C148-C37
 with sigma of 0.02
 C167-C130 \\sim C148-C89
 with sigma of 0.02
 C12-C73 \\sim C143-C43
 with sigma of 0.02
 C74-C1 \\sim C74-C146
 with sigma of 0.04
 C74-C12 \\sim C74-C143
 with sigma of 0.04
 C94-C106 \\sim C87-C58
 with sigma of 0.04
 C94-C167 \\sim C87-C148
 with sigma of 0.04
 C94-C73 \\sim C87-C43
 with sigma of 0.04
 C106-C73 \\sim C58-C43
 with sigma of 0.04
 C1-C3 \\sim C146-C144
 with sigma of 0.04
 C1-C12 \\sim C146-C143
 with sigma of 0.04
 C3-C12 \\sim C144-C143
 with sigma of 0.04
 C3-C124 \\sim C144-C150
 with sigma of 0.04
 C3-C52 \\sim C144-C37
 with sigma of 0.04
 C3-C130 \\sim C144-C89
 with sigma of 0.04
 C167-C73 \\sim C148-C43
 with sigma of 0.04
 C124-C52 \\sim C150-C37
 with sigma of 0.04
 C124-C130 \\sim C150-C89
 with sigma of 0.04
 C52-C130 \\sim C37-C89
 with sigma of 0.04
 C116-C77 \\sim C91-C153
 with sigma of 0.02
 C118-C75 \\sim C60-C155
 with sigma of 0.02
 C118-C77 \\sim C60-C153
 with sigma of 0.02
 C118-C132 \\sim C60-C157
 with sigma of 0.02
 C75-C126 \\sim C155-C93
 with sigma of 0.02
 C132-C81 \\sim C157-C159
 with sigma of 0.02
 C132-C135 \\sim C157-C95
 with sigma of 0.02
 C132-C55 \\sim C157-C44
 with sigma of 0.02
 C127-C116 \\sim C127-C91
 with sigma of 0.04
 C127-C126 \\sim C127-C93
 with sigma of 0.04
 C116-C118 \\sim C91-C60
 with sigma of 0.04
 C116-C126 \\sim C91-C93
 with sigma of 0.04
 C118-C126 \\sim C60-C93
 with sigma of 0.04
 C118-C81 \\sim C60-C159
 with sigma of 0.04
 C118-C135 \\sim C60-C95
 with sigma of 0.04
 C118-C55 \\sim C60-C44
 with sigma of 0.04
 C75-C77 \\sim C155-C153
 with sigma of 0.04
 C75-C132 \\sim C155-C157
 with sigma of 0.04
 C77-C132 \\sim C153-C157
 with sigma of 0.04
 C81-C135 \\sim C159-C95
 with sigma of 0.04
 C81-C55 \\sim C159-C44
 with sigma of 0.04
 C135-C55 \\sim C95-C44
 with sigma of 0.04
 C133-C134 \\sim C134-C35 \\sim C35-C133
 with sigma of 0.02
 C83-C109 \\sim C161-C109
 with sigma of 0.02
 C83-C151 \\sim C161-C33
 with sigma of 0.02
 C83-C175 \\sim C161-C62
 with sigma of 0.02
 C151-C165 \\sim C33-C164
 with sigma of 0.02
 C165-C22 \\sim C164-C97
 with sigma of 0.02
 C22-C185 \\sim C97-C162
 with sigma of 0.02
 C22-C129 \\sim C97-C166
 with sigma of 0.02
 C175-C185 \\sim C62-C162
 with sigma of 0.02
 C129-C35 \\sim C166-C168
 with sigma of 0.02
 C129-C133 \\sim C166-C64
 with sigma of 0.02
 C129-C134 \\sim C166-C99
 with sigma of 0.02
 C83-C165 \\sim C161-C164
 with sigma of 0.04
 C83-C185 \\sim C161-C162
 with sigma of 0.04
 C109-C151 \\sim C109-C33
 with sigma of 0.04
 C109-C175 \\sim C109-C62
 with sigma of 0.04
 C151-C22 \\sim C33-C97
 with sigma of 0.04
 C151-C175 \\sim C33-C62
 with sigma of 0.04
 C165-C185 \\sim C164-C162
 with sigma of 0.04
 C165-C129 \\sim C164-C166
 with sigma of 0.04
 C22-C175 \\sim C97-C62
 with sigma of 0.04
 C22-C35 \\sim C97-C168
 with sigma of 0.04
 C22-C133 \\sim C97-C64
 with sigma of 0.04
 C22-C134 \\sim C97-C99
 with sigma of 0.04
 C185-C129 \\sim C162-C166
 with sigma of 0.04
 C35-C133 \\sim C168-C64
 with sigma of 0.04
 C35-C134 \\sim C168-C99
 with sigma of 0.04
 C133-C134 \\sim C64-C99
 with sigma of 0.04
 C10-C156 \\sim C10-C170
 with sigma of 0.02
 C156-C114 \\sim C170-C171
 with sigma of 0.02
 C156-C120 \\sim C170-C101
 with sigma of 0.02
 C156-C131 \\sim C170-C46
 with sigma of 0.02
 C10-C114 \\sim C10-C171
 with sigma of 0.04
 C10-C120 \\sim C10-C101
 with sigma of 0.04
 C10-C131 \\sim C10-C46
 with sigma of 0.04
 C114-C120 \\sim C171-C101
 with sigma of 0.04
 C114-C131 \\sim C171-C46
 with sigma of 0.04
 C120-C131 \\sim C101-C46
 with sigma of 0.04
 O1-C9 \\sim O2-C173
 with sigma of 0.02
 O1-C20 \\sim O2-C103
 with sigma of 0.02
 O17-C21 \\sim O15-C66
 with sigma of 0.02
 O17-C179 \\sim O15-C39
 with sigma of 0.02
 O3-C172 \\sim O9-C105
 with sigma of 0.02
 O3-C177 \\sim O9-C178
 with sigma of 0.02
 O11-C163 \\sim O16-C176
 with sigma of 0.02
 O11-C25 \\sim O16-C180
 with sigma of 0.02
 O7-C184 \\sim O5-C107
 with sigma of 0.02
 O7-C40 \\sim O5-C68
 with sigma of 0.02
 O13-C160 \\sim O18-C174
 with sigma of 0.02
 O13-C112 \\sim O18-C181
 with sigma of 0.02
 C9-C177 \\sim C173-C178
 with sigma of 0.02
 C20-C21 \\sim C103-C66
 with sigma of 0.02
 C160-C25 \\sim C174-C180
 with sigma of 0.02
 C163-C179 \\sim C176-C39
 with sigma of 0.02
 C172-C184 \\sim C105-C107
 with sigma of 0.02
 C112-C40 \\sim C181-C68
 with sigma of 0.02
 O1-O17 \\sim O2-O15
 with sigma of 0.04
 O1-O3 \\sim O2-O9
 with sigma of 0.04
 O1-O11 \\sim O2-O16
 with sigma of 0.04
 O1-C59 \\sim O2-C59
 with sigma of 0.04
 O1-O7 \\sim O2-O5
 with sigma of 0.04
 O1-O13 \\sim O2-O18
 with sigma of 0.04
 O1-C76 \\sim O2-C76
 with sigma of 0.04
 O1-C86 \\sim O2-C86
 with sigma of 0.04
 O1-C90 \\sim O2-C90
 with sigma of 0.04
 O1-C26 \\sim O2-C26
 with sigma of 0.04
 O1-C111 \\sim O2-C111
 with sigma of 0.04
 O1-C21 \\sim O2-C66
 with sigma of 0.04
 O1-C177 \\sim O2-C178
 with sigma of 0.04
 O17-O3 \\sim O15-O9
 with sigma of 0.04
 O17-O11 \\sim O15-O16
 with sigma of 0.04
 O17-C59 \\sim O15-C59
 with sigma of 0.04
 O17-O7 \\sim O15-O5
 with sigma of 0.04
 O17-O13 \\sim O15-O18
 with sigma of 0.04
 O17-C76 \\sim O15-C76
 with sigma of 0.04
 O17-C86 \\sim O15-C86
 with sigma of 0.04
 O17-C90 \\sim O15-C90
 with sigma of 0.04
 O17-C26 \\sim O15-C26
 with sigma of 0.04
 O17-C111 \\sim O15-C111
 with sigma of 0.04
 O17-C20 \\sim O15-C103
 with sigma of 0.04
 O17-C163 \\sim O15-C176
 with sigma of 0.04
 O3-O11 \\sim O9-O16
 with sigma of 0.04
 O3-C59 \\sim O9-C59
 with sigma of 0.04
 O3-O7 \\sim O9-O5
 with sigma of 0.04
 O3-O13 \\sim O9-O18
 with sigma of 0.04
 O3-C76 \\sim O9-C76
 with sigma of 0.04
 O3-C86 \\sim O9-C86
 with sigma of 0.04
 O3-C90 \\sim O9-C90
 with sigma of 0.04
 O3-C26 \\sim O9-C26
 with sigma of 0.04
 O3-C111 \\sim O9-C111
 with sigma of 0.04
 O3-C9 \\sim O9-C173
 with sigma of 0.04
 O3-C184 \\sim O9-C107
 with sigma of 0.04
 O11-C59 \\sim O16-C59
 with sigma of 0.04
 O11-O7 \\sim O16-O5
 with sigma of 0.04
 O11-O13 \\sim O16-O18
 with sigma of 0.04
 O11-C76 \\sim O16-C76
 with sigma of 0.04
 O11-C86 \\sim O16-C86
 with sigma of 0.04
 O11-C90 \\sim O16-C90
 with sigma of 0.04
 O11-C26 \\sim O16-C26
 with sigma of 0.04
 O11-C111 \\sim O16-C111
 with sigma of 0.04
 O11-C160 \\sim O16-C174
 with sigma of 0.04
 O11-C179 \\sim O16-C39
 with sigma of 0.04
 C59-O7 \\sim C59-O5
 with sigma of 0.04
 C59-O13 \\sim C59-O18
 with sigma of 0.04
 O7-O13 \\sim O5-O18
 with sigma of 0.04
 O7-C76 \\sim O5-C76
 with sigma of 0.04
 O7-C86 \\sim O5-C86
 with sigma of 0.04
 O7-C90 \\sim O5-C90
 with sigma of 0.04
 O7-C26 \\sim O5-C26
 with sigma of 0.04
 O7-C111 \\sim O5-C111
 with sigma of 0.04
 O7-C172 \\sim O5-C105
 with sigma of 0.04
 O7-C112 \\sim O5-C181
 with sigma of 0.04
 O13-C76 \\sim O18-C76
 with sigma of 0.04
 O13-C86 \\sim O18-C86
 with sigma of 0.04
 O13-C90 \\sim O18-C90
 with sigma of 0.04
 O13-C26 \\sim O18-C26
 with sigma of 0.04
 O13-C111 \\sim O18-C111
 with sigma of 0.04
 O13-C25 \\sim O18-C180
 with sigma of 0.04
 O13-C40 \\sim O18-C68
 with sigma of 0.04
 C9-C20 \\sim C173-C103
 with sigma of 0.04
 C160-C112 \\sim C174-C181
 with sigma of 0.04
 C21-C179 \\sim C66-C39
 with sigma of 0.04
 C163-C25 \\sim C176-C180
 with sigma of 0.04
 C172-C177 \\sim C105-C178
 with sigma of 0.04
 C184-C40 \\sim C107-C68
 with sigma of 0.04
 C125-C154 \\sim C125-C108
 with sigma of 0.02
 C154-C23 \\sim C108-C182
 with sigma of 0.02
 C154-C29 \\sim C108-C48
 with sigma of 0.02
 C154-C110 \\sim C108-C183
 with sigma of 0.02
 C125-C23 \\sim C125-C182
 with sigma of 0.04
 C125-C29 \\sim C125-C48
 with sigma of 0.04
 C125-C110 \\sim C125-C183
 with sigma of 0.04
 C23-C29 \\sim C182-C48
 with sigma of 0.04
 C23-C110 \\sim C182-C183
 with sigma of 0.04
 C29-C110 \\sim C48-C183
 with sigma of 0.04
 Rb2-O1 \\sim Rb2X-O1
 with sigma of 0.02
 Rb2-O17 \\sim Rb2X-O17
 with sigma of 0.02
 Rb2-O3 \\sim Rb2X-O3
 with sigma of 0.02
 Rb2-O11 \\sim Rb2X-O11
 with sigma of 0.02
 Rb2-O7 \\sim Rb2X-O7
 with sigma of 0.02
 Rb2-O13 \\sim Rb2X-O13
 with sigma of 0.02
 Rb2-O2 \\sim Rb2X-O2
 with sigma of 0.02
 Rb2-O15 \\sim Rb2X-O15
 with sigma of 0.02
 Rb2-O9 \\sim Rb2X-O9
 with sigma of 0.02
 Rb2-O16 \\sim Rb2X-O16
 with sigma of 0.02
 Rb2-O5 \\sim Rb2X-O5
 with sigma of 0.02
 Rb2-O18 \\sim Rb2X-O18
 with sigma of 0.02
 Rb2-H39A \\sim Rb2X-H39A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C158 \\sim C27 \\sim C69 \\sim C71 \\sim C50 \\sim C122 \\sim C79 \\sim C54
\\sim C80 \\sim C42 \\sim C136 \\sim C82 \\sim C137 \\sim C31 \\sim C138 \\sim
C84 \\sim C139 \\sim C56 \\sim C141 \\sim C85: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C94 \\sim C106 \\sim C1 \\sim C3 \\sim C167 \\sim C12 \\sim C73 \\sim C124
\\sim C52 \\sim C130 \\sim C143 \\sim C43 \\sim C144 \\sim C87 \\sim C146 \\sim
C58 \\sim C148 \\sim C89 \\sim C150 \\sim C37: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C116 \\sim C118 \\sim C75 \\sim C126 \\sim C77 \\sim C132 \\sim C81 \\sim C135
\\sim C55 \\sim C152 \\sim C91 \\sim C153 \\sim C60 \\sim C155 \\sim C93 \\sim
C157 \\sim C44 \\sim C159 \\sim C95: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C83 \\sim C151 \\sim C165 \\sim C22 \\sim C175 \\sim C185 \\sim C129 \\sim C35
\\sim C133 \\sim C134 \\sim C161 \\sim C62 \\sim C162 \\sim C97 \\sim C164
\\sim C33 \\sim C166 \\sim C99 \\sim C168 \\sim C64: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C156 \\sim C114 \\sim C120 \\sim C131 \\sim C170 \\sim C101 \\sim C171 \\sim
C46: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O1 \\sim O17 \\sim O3 \\sim O11 \\sim O7 \\sim O13 \\sim C9 \\sim C20 \\sim
C160 \\sim C21 \\sim C163 \\sim C172 \\sim C177 \\sim C179 \\sim C25 \\sim C184
\\sim C112 \\sim C40 \\sim O2 \\sim O15 \\sim O9 \\sim O16 \\sim O5 \\sim O18
\\sim C173 \\sim C103 \\sim C174 \\sim C66 \\sim C176 \\sim C105 \\sim C178
\\sim C39 \\sim C180 \\sim C107 \\sim C181 \\sim C68: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C154 \\sim C23 \\sim C29 \\sim C110 \\sim C182 \\sim C108 \\sim C183 \\sim C48:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(Rb2X) = Uanis(Rb2)
Uanis(C168) = Uanis(C133)
4. Others
 Sof(C136)=Sof(C82)=Sof(H82)=Sof(C137)=Sof(H137)=Sof(C31)=Sof(C138)=Sof(H138)=
 Sof(C84)=Sof(H84)=Sof(C139)=Sof(H13R)=Sof(H13S)=Sof(H13T)=Sof(C56)=Sof(H56A)=
 Sof(H56B)=Sof(H56C)=Sof(C141)=Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(H85C)=1-FVAR(1)
 Sof(C158)=Sof(C27)=Sof(H27)=Sof(C69)=Sof(H69)=Sof(C71)=Sof(H71)=Sof(C50)=
 Sof(C122)=Sof(H122)=Sof(C79)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C80)=
 Sof(H80A)=Sof(H80B)=Sof(H80C)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(1)
 Sof(C143)=Sof(H143)=Sof(C43)=Sof(H43)=Sof(C144)=Sof(C87)=Sof(H87)=Sof(C146)=
 Sof(H146)=Sof(C58)=Sof(C148)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=Sof(C150)=
 Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=1-FVAR(2)
 Sof(C94)=Sof(H94)=Sof(C106)=Sof(C1)=Sof(H1)=Sof(C3)=Sof(C167)=Sof(C12)=
 Sof(H12)=Sof(C73)=Sof(H73)=Sof(C124)=Sof(H12F)=Sof(H12G)=Sof(H12H)=Sof(C52)=
 Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C130)=Sof(H13C)=Sof(H13D)=Sof(H13E)=FVAR(2)
 Sof(C91)=Sof(H91)=Sof(C153)=Sof(H153)=Sof(C60)=Sof(C155)=Sof(H155)=Sof(C93)=
 Sof(H93)=Sof(C157)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C159)=Sof(H15D)=
 Sof(H15E)=Sof(H15F)=Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=1-FVAR(3)
 Sof(C116)=Sof(H116)=Sof(C118)=Sof(C75)=Sof(H75)=Sof(C126)=Sof(H126)=Sof(C77)=
 Sof(H77)=Sof(C132)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=Sof(C135)=Sof(H13O)=
 Sof(H13P)=Sof(H13Q)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=FVAR(3)
 Sof(C161)=Sof(C62)=Sof(H62)=Sof(C162)=Sof(H162)=Sof(C97)=Sof(C164)=Sof(H164)=
 Sof(C33)=Sof(H33)=Sof(C166)=Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(H99C)=Sof(C168)=
 Sof(H16H)=Sof(H16I)=Sof(H16J)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=1-FVAR(4)
 Sof(C83)=Sof(C151)=Sof(H151)=Sof(C165)=Sof(H165)=Sof(C22)=Sof(C175)=Sof(H175)=
 Sof(C185)=Sof(H185)=Sof(C129)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C133)=
 Sof(H13I)=Sof(H13J)=Sof(H13K)=Sof(C134)=Sof(H13L)=Sof(H13M)=Sof(H13N)=FVAR(4)
 Sof(C170)=Sof(C101)=Sof(H10G)=Sof(H10H)=Sof(H10I)=Sof(C171)=Sof(H17G)=
 Sof(H17H)=Sof(H17I)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=1-FVAR(5)
 Sof(C156)=Sof(C114)=Sof(H11H)=Sof(H11I)=Sof(H11J)=Sof(C120)=Sof(H12C)=
 Sof(H12D)=Sof(H12E)=Sof(C131)=Sof(H13F)=Sof(H13G)=Sof(H13H)=FVAR(5)
 Sof(O2)=Sof(O15)=Sof(O9)=Sof(O16)=Sof(O5)=Sof(O18)=Sof(C173)=Sof(H17J)=
 Sof(H17K)=Sof(C103)=Sof(H10J)=Sof(H10K)=Sof(C174)=Sof(H17L)=Sof(H17M)=Sof(C66)=
 Sof(H66A)=Sof(H66B)=Sof(C176)=Sof(H17N)=Sof(H17O)=Sof(C105)=Sof(H10L)=
 Sof(H10M)=Sof(C178)=Sof(H17P)=Sof(H17Q)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C180)=
 Sof(H18C)=Sof(H18D)=Sof(C107)=Sof(H10N)=Sof(H10O)=Sof(C181)=Sof(H18E)=
 Sof(H18F)=Sof(C68)=Sof(H68A)=Sof(H68B)=1-FVAR(6)
 Sof(O1)=Sof(O17)=Sof(O3)=Sof(O11)=Sof(O7)=Sof(O13)=Sof(C9)=Sof(H9A)=Sof(H9B)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C160)=Sof(H16A)=Sof(H16B)=Sof(C21)=Sof(H21A)=
 Sof(H21B)=Sof(C163)=Sof(H16C)=Sof(H16D)=Sof(C172)=Sof(H17A)=Sof(H17B)=
 Sof(C177)=Sof(H17C)=Sof(H17D)=Sof(C179)=Sof(H17E)=Sof(H17F)=Sof(C25)=Sof(H25A)=
 Sof(H25B)=Sof(C184)=Sof(H18A)=Sof(H18B)=Sof(C112)=Sof(H11F)=Sof(H11G)=Sof(C40)=
 Sof(H40A)=Sof(H40B)=FVAR(6)
 Sof(C182)=Sof(H18G)=Sof(H18H)=Sof(H18I)=Sof(C108)=Sof(C183)=Sof(H18J)=
 Sof(H18K)=Sof(H18L)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=1-FVAR(7)
 Sof(C154)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C29)=Sof(H29A)=Sof(H29B)=
 Sof(H29C)=Sof(C110)=Sof(H11C)=Sof(H11D)=Sof(H11E)=FVAR(7)
 Sof(Rb2X)=1-FVAR(8)
 Sof(Rb2)=FVAR(8)
5.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C7(H7A,H7B), C92(H92A,H92B), C96(H96A,H96B), C100(H10A,H10B),
 C102(H10C,H10D), C104(H10E,H10F), C115(H11A,H11B), C121(H12A,H12B), C8(H8A,
 H8B), C9(H9A,H9B), C13(H13A,H13B), C142(H14D,H14E), C20(H20A,H20B), C160(H16A,
 H16B), C21(H21A,H21B), C163(H16C,H16D), C172(H17A,H17B), C177(H17C,H17D),
 C179(H17E,H17F), C25(H25A,H25B), C184(H18A,H18B), C112(H11F,H11G), C40(H40A,
 H40B), C173(H17J,H17K), C103(H10J,H10K), C174(H17L,H17M), C66(H66A,H66B),
 C176(H17N,H17O), C105(H10L,H10M), C178(H17P,H17Q), C39(H39A,H39B), C180(H18C,
 H18D), C107(H10N,H10O), C181(H18E,H18F), C68(H68A,H68B)
5.b Me refined with riding coordinates:
 C23(H23A,H23B,H23C), C29(H29A,H29B,H29C), C110(H11C,H11D,H11E)
5.c Aromatic/amide H refined with riding coordinates:
 C34(H34), C17(H17), C19(H19), C47(H47), C61(H61), C65(H65), C14(H14),
 C88(H88), C90(H90), C94(H94), C111(H111), C117(H117), C123(H123), C1(H1),
 C18(H18), C11(H11), C151(H151), C165(H165), C175(H175), C27(H27), C185(H185),
 C69(H69), C12(H12), C71(H71), C116(H116), C73(H73), C122(H122), C75(H75),
 C126(H126), C77(H77), C82(H82), C137(H137), C138(H138), C84(H84), C143(H143),
 C43(H43), C87(H87), C146(H146), C91(H91), C153(H153), C155(H155), C93(H93),
 C62(H62), C162(H162), C164(H164), C33(H33)
5.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C140(H14A,H14B,H14C), C145(H14F,H14G,H14H), C147(H14I,H14J,
 H14K), C149(H14L,H14M,H14N), C169(H16E,H16F,H16G), C114(H11H,H11I,H11J),
 C120(H12C,H12D,H12E), C124(H12F,H12G,H12H), C52(H52A,H52B,H52C), C35(H35A,H35B,
 H35C), C130(H13C,H13D,H13E), C131(H13F,H13G,H13H), C54(H54A,H54B,H54C),
 C80(H80A,H80B,H80C), C133(H13I,H13J,H13K), C42(H42A,H42B,H42C), C134(H13L,H13M,
 H13N), C81(H81A,H81B,H81C), C135(H13O,H13P,H13Q), C55(H55A,H55B,H55C),
 C139(H13R,H13S,H13T), C56(H56A,H56B,H56C), C85(H85A,H85B,H85C), C89(H89A,H89B,
 H89C), C150(H15A,H15B,H15C), C37(H37A,H37B,H37C), C44(H44A,H44B,H44C),
 C159(H15D,H15E,H15F), C95(H95A,H95B,H95C), C99(H99A,H99B,H99C), C168(H16H,H16I,
 H16J), C64(H64A,H64B,H64C), C101(H10G,H10H,H10I), C171(H17G,H17H,H17I),
 C46(H46A,H46B,H46C), C182(H18G,H18H,H18I), C183(H18J,H18K,H18L), C48(H48A,H48B,
 H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb1 Rb 0.12327(2) 0.61481(2) 0.39914(2) 0.04981(7) Uani 1 1 d . . . . .
Rb2 Rb 0.10967(4) 0.44312(2) 0.45265(2) 0.06855(17) Uani 0.960(3) 1 d . . P A 1
O1 O 0.0626(3) 0.4575(3) 0.48911(7) 0.0669(11) Uani 0.704(9) 1 d D U P A 1
O3 O 0.1647(2) 0.4486(2) 0.48876(7) 0.0730(12) Uani 0.704(9) 1 d D U P A 1
O4 O 0.22005(6) 0.65447(6) 0.40397(2) 0.0593(4) Uani 1 1 d . . . . .
O6 O 0.10052(6) 0.58960(6) 0.35951(2) 0.0578(4) Uani 1 1 d . . . . .
O7 O 0.2090(2) 0.41515(18) 0.45478(8) 0.0887(13) Uani 0.704(9) 1 d D U P A 1
O8 O 0.19633(6) 0.61698(7) 0.36812(2) 0.0628(4) Uani 1 1 d . . . . .
O10 O 0.02577(6) 0.63482(6) 0.37956(2) 0.0604(4) Uani 1 1 d . . . . .
O11 O 0.0553(2) 0.37782(15) 0.42735(7) 0.0828(12) Uani 0.704(9) 1 d D U P A 1
O12 O 0.14487(6) 0.70098(6) 0.42452(2) 0.0598(4) Uani 1 1 d . . . . .
O13 O 0.1541(2) 0.36429(14) 0.42706(7) 0.0878(12) Uani 0.704(9) 1 d D U P A 1
O14 O 0.04687(6) 0.66994(6) 0.41582(3) 0.0634(4) Uani 1 1 d . . . . .
O17 O 0.01090(18) 0.39792(18) 0.46282(8) 0.0671(11) Uani 0.704(9) 1 d D U P A 1
C1 C 0.1742(3) 0.6219(4) 0.51224(11) 0.0533(15) Uani 0.530(4) 1 d D U P C 1
H1 H 0.191677 0.592896 0.514845 0.064 Uiso 0.530(4) 1 calc R U P C 1
C2 C -0.14812(9) 0.48921(9) 0.43715(3) 0.0575(5) Uani 1 1 d . . . . .
C3 C 0.1284(5) 0.6916(3) 0.52441(11) 0.0689(18) Uani 0.530(4) 1 d D U P C 1
C4 C 0.03409(8) 0.55120(7) 0.44137(3) 0.0496(5) Uani 1 1 d . . . . .
C5 C -0.03647(9) 0.39030(8) 0.38123(3) 0.0574(5) Uani 1 1 d . . . . .
C6 C -0.23305(11) 0.62594(11) 0.47365(4) 0.0764(8) Uani 1 1 d . . . . .
H6A H -0.226975 0.598583 0.482206 0.115 Uiso 1 1 calc R U . . .
H6B H -0.249023 0.614061 0.462173 0.115 Uiso 1 1 calc R U . . .
H6C H -0.254114 0.649726 0.479922 0.115 Uiso 1 1 calc R U . . .
C7 C 0.10606(10) 0.69790(9) 0.43785(4) 0.0660(6) Uani 1 1 d . . . . .
H7A H 0.111309 0.721640 0.448162 0.079 Uiso 1 1 calc R U . . .
H7B H 0.105062 0.664910 0.443439 0.079 Uiso 1 1 calc R U . . .
C8 C 0.24314(9) 0.61191(10) 0.37644(4) 0.0655(6) Uani 1 1 d . . . . .
H8A H 0.268171 0.609334 0.366436 0.079 Uiso 1 1 calc R U . . .
H8B H 0.244312 0.581954 0.384177 0.079 Uiso 1 1 calc R U . . .
C9 C 0.0913(3) 0.4662(3) 0.50526(11) 0.0657(15) Uani 0.704(9) 1 d D U P A 1
H9A H 0.095733 0.435519 0.512396 0.079 Uiso 0.704(9) 1 calc R U P A 1
H9B H 0.074824 0.489910 0.513594 0.079 Uiso 0.704(9) 1 calc R U P A 1
C10 C -0.21303(10) 0.42891(11) 0.43390(5) 0.0744(7) Uani 1 1 d D . . . .
C11 C -0.18404(10) 0.40480(10) 0.42062(4) 0.0704(7) Uani 1 1 d . . . . .
H11 H -0.196748 0.376452 0.414756 0.084 Uiso 1 1 calc R U . . .
C12 C 0.13880(17) 0.67799(16) 0.49019(6) 0.0502(9) Uani 0.530(4) 1 d D U P C 1
H12 H 0.132509 0.687645 0.477542 0.060 Uiso 0.530(4) 1 calc R U P C 1
C13 C 0.01607(9) 0.59832(9) 0.36597(4) 0.0631(6) Uani 1 1 d . . . . .
H13A H -0.016179 0.603928 0.360151 0.076 Uiso 1 1 calc R U . . .
H13B H 0.015751 0.565954 0.372096 0.076 Uiso 1 1 calc R U . . .
C14 C -0.12296(10) 0.34948(9) 0.39409(4) 0.0635(6) Uani 1 1 d . . . . .
H14 H -0.152537 0.335544 0.398414 0.076 Uiso 1 1 calc R U . . .
C15 C -0.11223(11) 0.27557(10) 0.37228(4) 0.0739(7) Uani 1 1 d . . . . .
C16 C -0.11875(8) 0.46349(8) 0.42389(3) 0.0540(5) Uani 1 1 d . . . . .
C17 C 0.03389(8) 0.57534(8) 0.45952(3) 0.0501(5) Uani 1 1 d . . . . .
H17 H 0.003659 0.581384 0.465574 0.060 Uiso 1 1 calc R U . . .
C18 C 0.02806(11) 0.39963(9) 0.35643(4) 0.0668(6) Uani 1 1 d . . . . .
H18 H 0.015097 0.371940 0.350188 0.080 Uiso 1 1 calc R U . . .
C19 C 0.06458(9) 0.47985(8) 0.37439(3) 0.0561(5) Uani 1 1 d . . . . .
H19 H 0.077160 0.508216 0.380286 0.067 Uiso 1 1 calc R U . . .
C20 C 0.0173(3) 0.4357(3) 0.49317(10) 0.0717(15) Uani 0.704(9) 1 d D U P A 1
H20A H -0.000531 0.455701 0.502523 0.086 Uiso 0.704(9) 1 calc R U P A 1
H20B H 0.022449 0.403016 0.498648 0.086 Uiso 0.704(9) 1 calc R U P A 1
C21 C -0.0119(3) 0.4317(3) 0.47537(10) 0.0733(14) Uani 0.704(9) 1 d D U P A 1
H21A H -0.045243 0.420467 0.478383 0.088 Uiso 0.704(9) 1 calc R U P A 1
H21B H -0.014300 0.463936 0.469230 0.088 Uiso 0.704(9) 1 calc R U P A 1
C22 C 0.3384(3) 0.4981(2) 0.40598(9) 0.0873(14) Uani 0.665(3) 1 d D U P B 1
C23 C 0.1364(12) 0.3944(14) 0.3315(5) 0.113(5) Uani 0.085(4) 1 d D U P D 1
H23A H 0.140703 0.368674 0.340908 0.169 Uiso 0.085(4) 1 calc R U P D 1
H23B H 0.150610 0.383886 0.319436 0.169 Uiso 0.085(4) 1 calc R U P D 1
H23C H 0.152784 0.424043 0.335771 0.169 Uiso 0.085(4) 1 calc R U P D 1
C24 C 0.12320(8) 0.58101(8) 0.46004(3) 0.0512(5) Uani 1 1 d . . . . .
C25 C 0.0767(3) 0.3472(2) 0.41362(8) 0.0862(15) Uani 0.704(9) 1 d D U P A 1
H25A H 0.057299 0.347687 0.401852 0.103 Uiso 0.704(9) 1 calc R U P A 1
H25B H 0.078197 0.313335 0.418322 0.103 Uiso 0.704(9) 1 calc R U P A 1
C26 C 0.08022(8) 0.51436(7) 0.41689(3) 0.0507(5) Uani 1 1 d D . . . .
C27 C 0.26049(17) 0.70268(18) 0.49150(7) 0.0739(11) Uani 0.640(3) 1 d D U P F 1
H27 H 0.233782 0.714492 0.484332 0.089 Uiso 0.640(3) 1 calc R U P F 1
C28 C 0.22911(9) 0.69104(9) 0.41757(4) 0.0629(6) Uani 1 1 d . . . . .
H28A H 0.228268 0.723492 0.411531 0.075 Uiso 1 1 calc R U . . .
H28B H 0.261671 0.686304 0.423250 0.075 Uiso 1 1 calc R U . . .
C29 C 0.0568(19) 0.3573(12) 0.3225(5) 0.115(6) Uani 0.085(4) 1 d D U P D 1
H29A H 0.062753 0.331745 0.331873 0.172 Uiso 0.085(4) 1 calc R U P D 1
H29B H 0.021718 0.362916 0.321372 0.172 Uiso 0.085(4) 1 calc R U P D 1
H29C H 0.069799 0.347016 0.310238 0.172 Uiso 0.085(4) 1 calc R U P D 1
C30 C 0.02669(9) 0.45423(8) 0.38322(3) 0.0535(5) Uani 1 1 d . . . . .
C32 C 0.00517(9) 0.47174(7) 0.40085(3) 0.0514(5) Uani 1 1 d . . . . .
C34 C 0.07618(8) 0.58983(8) 0.46832(3) 0.0521(5) Uani 1 1 d . . . . .
H34 H 0.074274 0.606045 0.480138 0.063 Uiso 1 1 calc R U . . .
C35 C 0.3922(3) 0.4964(4) 0.37814(14) 0.178(4) Uani 0.665(3) 1 d D U P B 1
H35A H 0.370443 0.521651 0.373248 0.267 Uiso 0.665(3) 1 calc R U P B 1
H35B H 0.404242 0.476534 0.367638 0.267 Uiso 0.665(3) 1 calc R U P B 1
H35C H 0.419651 0.511573 0.384661 0.267 Uiso 0.665(3) 1 calc R U P B 1
C36 C 0.00106(8) 0.52683(7) 0.42888(3) 0.0483(4) Uani 1 1 d . . . . .
C38 C -0.05009(8) 0.51949(8) 0.42966(3) 0.0501(5) Uani 1 1 d . . . . .
C40 C 0.2282(3) 0.3781(2) 0.44326(12) 0.0973(16) Uani 0.704(9) 1 d D U P A 1
H40A H 0.223624 0.346108 0.449415 0.117 Uiso 0.704(9) 1 calc R U P A 1
H40B H 0.263542 0.383344 0.441405 0.117 Uiso 0.704(9) 1 calc R U P A 1
C41 C -0.04258(8) 0.45608(8) 0.40524(3) 0.0511(5) Uani 1 1 d . . . . .
C42 C 0.3953(3) 0.7311(3) 0.53605(15) 0.167(3) Uani 0.640(3) 1 d D U P F 1
H42A H 0.379927 0.707296 0.544419 0.250 Uiso 0.640(3) 1 calc R U P F 1
H42B H 0.412492 0.755485 0.543639 0.250 Uiso 0.640(3) 1 calc R U P F 1
H42C H 0.418467 0.714599 0.527725 0.250 Uiso 0.640(3) 1 calc R U P F 1
C45 C -0.08320(8) 0.55093(8) 0.44007(3) 0.0518(5) Uani 1 1 d . . . . .
C47 C -0.07062(8) 0.59929(8) 0.44463(3) 0.0518(5) Uani 1 1 d . . . . .
H47 H -0.039033 0.610761 0.441519 0.062 Uiso 1 1 calc R U . . .
C49 C 0.02957(8) 0.50320(7) 0.41371(3) 0.0501(5) Uani 1 1 d . . . . .
C50 C 0.32664(19) 0.7189(2) 0.51294(8) 0.0822(12) Uani 0.640(3) 1 d D U P F 1
C51 C 0.17389(8) 0.58964(8) 0.46392(3) 0.0553(5) Uani 1 1 d . . . . .
C52 C 0.0844(4) 0.7068(3) 0.55397(11) 0.122(3) Uani 0.530(4) 1 d D U P C 1
H52A H 0.095822 0.675665 0.559000 0.182 Uiso 0.530(4) 1 calc R U P C 1
H52B H 0.054765 0.701621 0.546553 0.182 Uiso 0.530(4) 1 calc R U P C 1
H52C H 0.077388 0.729053 0.564443 0.182 Uiso 0.530(4) 1 calc R U P C 1
C53 C -0.06274(9) 0.41413(8) 0.39583(3) 0.0549(5) Uani 1 1 d . . . . .
C54 C 0.3223(4) 0.7971(5) 0.53322(19) 0.189(4) Uani 0.640(3) 1 d D U P F 1
H54A H 0.308169 0.816729 0.523045 0.284 Uiso 0.640(3) 1 calc R U P F 1
H54B H 0.341485 0.818081 0.541567 0.284 Uiso 0.640(3) 1 calc R U P F 1
H54C H 0.296167 0.781680 0.540474 0.284 Uiso 0.640(3) 1 calc R U P F 1
C55 C 0.4840(3) 0.6888(5) 0.48231(14) 0.192(4) Uani 0.654(3) 1 d D U P G 1
H55A H 0.468054 0.720302 0.480572 0.288 Uiso 0.654(3) 1 calc R U P G 1
H55B H 0.518376 0.693856 0.485406 0.288 Uiso 0.654(3) 1 calc R U P G 1
H55C H 0.468154 0.671066 0.492620 0.288 Uiso 0.654(3) 1 calc R U P G 1
C57 C -0.07033(8) 0.48027(8) 0.41947(3) 0.0512(5) Uani 1 1 d . . . . .
C59 C 0.12292(8) 0.55606(7) 0.44273(3) 0.0505(5) Uani 1 1 d D . . . .
C61 C 0.08401(10) 0.46493(9) 0.35739(3) 0.0642(6) Uani 1 1 d . . . . .
H61 H 0.109753 0.483098 0.351887 0.077 Uiso 1 1 calc R U . . .
C63 C -0.10789(9) 0.39419(8) 0.40173(3) 0.0580(5) Uani 1 1 d . . . . .
C65 C -0.10259(9) 0.63033(9) 0.45345(3) 0.0554(5) Uani 1 1 d . . . . .
H65 H -0.092744 0.662671 0.456214 0.066 Uiso 1 1 calc R U . . .
C67 C 0.00700(9) 0.41397(8) 0.37367(3) 0.0567(5) Uani 1 1 d . . . . .
C69 C 0.30966(14) 0.63799(16) 0.50170(6) 0.0653(9) Uani 0.640(3) 1 d D U P F 1
H69 H 0.317440 0.604337 0.501840 0.078 Uiso 0.640(3) 1 calc R U P F 1
C70 C -0.13127(8) 0.53579(9) 0.44401(3) 0.0540(5) Uani 1 1 d . . . . .
C71 C 0.28715(18) 0.73492(19) 0.50251(8) 0.0835(11) Uani 0.640(3) 1 d D U P F 1
H71 H 0.278190 0.768272 0.502895 0.100 Uiso 0.640(3) 1 calc R U P F 1
C72 C 0.20260(8) 0.56678(8) 0.44889(3) 0.0548(5) Uani 1 1 d . . . . .
C73 C 0.11949(19) 0.70431(15) 0.50499(6) 0.0532(10) Uani 0.530(4) 1 d D U P C 1
H73 H 0.099651 0.731715 0.502275 0.064 Uiso 0.530(4) 1 calc R U P C 1
C74 C 0.19749(9) 0.61728(10) 0.47788(3) 0.0616(6) Uani 1 1 d D . . . .
C75 C 0.4119(2) 0.5869(3) 0.46374(10) 0.1247(17) Uani 0.654(3) 1 d D U P G 1
H75 H 0.435909 0.562207 0.464982 0.150 Uiso 0.654(3) 1 calc R U P G 1
C76 C 0.16984(8) 0.54496(8) 0.43563(3) 0.0537(5) Uani 1 1 d D . . . .
C77 C 0.3929(2) 0.6697(3) 0.45933(9) 0.1143(17) Uani 0.654(3) 1 d D U P G 1
H77 H 0.401618 0.702859 0.457602 0.137 Uiso 0.654(3) 1 calc R U P G 1
C78 C -0.13747(9) 0.42016(8) 0.41555(3) 0.0591(5) Uani 1 1 d . . . . .
C79 C 0.3569(2) 0.7559(2) 0.52429(9) 0.1065(16) Uani 0.640(3) 1 d D U P F 1
C80 C 0.3815(4) 0.7909(4) 0.50943(14) 0.160(3) Uani 0.640(3) 1 d D U P F 1
H80A H 0.404971 0.772519 0.501859 0.240 Uiso 0.640(3) 1 calc R U P F 1
H80B H 0.398229 0.817264 0.516069 0.240 Uiso 0.640(3) 1 calc R U P F 1
H80C H 0.356438 0.804576 0.501134 0.240 Uiso 0.640(3) 1 calc R U P F 1
C81 C 0.4947(3) 0.6908(4) 0.44759(15) 0.174(4) Uani 0.654(3) 1 d D U P G 1
H81A H 0.493045 0.671847 0.435877 0.260 Uiso 0.654(3) 1 calc R U P G 1
H81B H 0.528074 0.702383 0.449482 0.260 Uiso 0.654(3) 1 calc R U P G 1
H81C H 0.472639 0.718623 0.446738 0.260 Uiso 0.654(3) 1 calc R U P G 1
C83 C 0.2833(5) 0.5479(3) 0.43357(11) 0.0604(12) Uani 0.665(3) 1 d D U P B 1
C86 C 0.08045(8) 0.54265(7) 0.43361(3) 0.0497(5) Uani 1 1 d D . . . .
C88 C -0.16286(9) 0.56843(9) 0.45340(3) 0.0574(5) Uani 1 1 d . . . . .
H88 H -0.194771 0.557596 0.456357 0.069 Uiso 1 1 calc R U . . .
C90 C 0.17037(9) 0.51623(8) 0.41870(3) 0.0557(5) Uani 1 1 d D . . . .
H90 H 0.200752 0.507484 0.413300 0.067 Uiso 1 1 calc R U . A 1
C92 C 0.13823(10) 0.58946(10) 0.34595(3) 0.0643(6) Uani 1 1 d . . . . .
H92A H 0.140280 0.621638 0.339730 0.077 Uiso 1 1 calc R U . . .
H92B H 0.131543 0.564653 0.336157 0.077 Uiso 1 1 calc R U . . .
C94 C 0.1553(3) 0.6490(4) 0.52706(14) 0.0594(17) Uani 0.530(4) 1 d D U P C 1
H94 H 0.160922 0.638105 0.539597 0.071 Uiso 0.530(4) 1 calc R U P C 1
C96 C 0.18505(10) 0.57822(10) 0.35571(4) 0.0659(6) Uani 1 1 d . . . . .
H96A H 0.181983 0.547514 0.362907 0.079 Uiso 1 1 calc R U . . .
H96B H 0.211362 0.574242 0.346294 0.079 Uiso 1 1 calc R U . . .
C98 C -0.15003(9) 0.61479(9) 0.45847(3) 0.0585(6) Uani 1 1 d . . . . .
C100 C -0.00884(9) 0.63413(9) 0.39447(4) 0.0674(6) Uani 1 1 d . . . . .
H10A H -0.006212 0.603325 0.401632 0.081 Uiso 1 1 calc R U . . .
H10B H -0.042175 0.636549 0.389272 0.081 Uiso 1 1 calc R U . . .
C102 C 0.05909(10) 0.70848(9) 0.42806(4) 0.0688(6) Uani 1 1 d . . . . .
H10C H 0.032988 0.712866 0.437538 0.083 Uiso 1 1 calc R U . . .
H10D H 0.062082 0.739014 0.420749 0.083 Uiso 1 1 calc R U . . .
C104 C 0.00108(9) 0.67584(9) 0.40703(4) 0.0665(6) Uani 1 1 d . . . . .
H10E H 0.000852 0.706337 0.399595 0.080 Uiso 1 1 calc R U . . .
H10F H -0.024644 0.678132 0.416766 0.080 Uiso 1 1 calc R U . . .
C106 C 0.1680(5) 0.6366(3) 0.49382(14) 0.0542(16) Uani 0.530(4) 1 d D U P C 1
C109 C 0.25372(9) 0.57193(9) 0.44895(4) 0.0614(6) Uani 1 1 d D . . . .
C110 C 0.0729(18) 0.4442(13) 0.3143(4) 0.110(5) Uani 0.085(4) 1 d D U P D 1
H11C H 0.082603 0.432611 0.301730 0.165 Uiso 0.085(4) 1 calc R U P D 1
H11D H 0.038238 0.452494 0.314150 0.165 Uiso 0.085(4) 1 calc R U P D 1
H11E H 0.091944 0.473142 0.317535 0.165 Uiso 0.085(4) 1 calc R U P D 1
C111 C 0.12788(8) 0.50083(8) 0.40999(3) 0.0540(5) Uani 1 1 d D . . . .
H111 H 0.130149 0.480715 0.399121 0.065 Uiso 1 1 calc R U . A 1
C112 C 0.2024(3) 0.3788(2) 0.42435(10) 0.0967(16) Uani 0.704(9) 1 d D U P A 1
H11F H 0.203420 0.411962 0.418923 0.116 Uiso 0.704(9) 1 calc R U P A 1
H11G H 0.218805 0.356364 0.415450 0.116 Uiso 0.704(9) 1 calc R U P A 1
C113 C -0.18467(10) 0.65007(10) 0.46843(4) 0.0682(7) Uani 1 1 d . . . . .
C114 C -0.2741(6) 0.4074(7) 0.4566(2) 0.121(4) Uani 0.303(7) 1 d D U P E 1
H11H H -0.261055 0.376423 0.461117 0.181 Uiso 0.303(7) 1 calc R U P E 1
H11I H -0.309162 0.408755 0.459098 0.181 Uiso 0.303(7) 1 calc R U P E 1
H11J H -0.257913 0.434302 0.463125 0.181 Uiso 0.303(7) 1 calc R U P E 1
C115 C 0.19074(10) 0.68783(9) 0.43253(4) 0.0643(6) Uani 1 1 d . . . . .
H11A H 0.189161 0.654271 0.437559 0.077 Uiso 1 1 calc R U . . .
H11B H 0.198764 0.710051 0.443080 0.077 Uiso 1 1 calc R U . . .
C116 C 0.34413(17) 0.6577(2) 0.45877(7) 0.0920(14) Uani 0.654(3) 1 d D U P G 1
H116 H 0.320686 0.682072 0.456075 0.110 Uiso 0.654(3) 1 calc R U P G 1
C117 C -0.19404(9) 0.47034(10) 0.44194(4) 0.0660(6) Uani 1 1 d . . . . .
H117 H -0.212834 0.486969 0.451162 0.079 Uiso 1 1 calc R U . . .
C118 C 0.4271(2) 0.6388(3) 0.46206(13) 0.1262(19) Uani 0.654(3) 1 d D U P G 1
C119 C -0.09623(10) 0.32490(9) 0.38044(4) 0.0643(6) Uani 1 1 d . . . . .
C120 C -0.2788(5) 0.3647(5) 0.4258(2) 0.117(4) Uani 0.303(7) 1 d D U P E 1
H12C H -0.273414 0.368369 0.412192 0.175 Uiso 0.303(7) 1 calc R U P E 1
H12D H -0.313164 0.357162 0.428114 0.175 Uiso 0.303(7) 1 calc R U P E 1
H12E H -0.258549 0.338127 0.430617 0.175 Uiso 0.303(7) 1 calc R U P E 1
C121 C 0.25306(9) 0.65510(10) 0.38850(4) 0.0644(6) Uani 1 1 d . . . . .
H12A H 0.286965 0.654076 0.393189 0.077 Uiso 1 1 calc R U . . .
H12B H 0.248732 0.685296 0.381075 0.077 Uiso 1 1 calc R U . . .
C122 C 0.33680(15) 0.66983(19) 0.51264(6) 0.0758(11) Uani 0.640(3) 1 d D U P F
1
H122 H 0.362859 0.657601 0.520053 0.091 Uiso 0.640(3) 1 calc R U P F 1
C123 C -0.05385(10) 0.34629(9) 0.37400(4) 0.0629(6) Uani 1 1 d . . . . .
H123 H -0.035896 0.330503 0.364320 0.075 Uiso 1 1 calc R U . . .
C124 C 0.1664(3) 0.7372(3) 0.55512(10) 0.114(2) Uani 0.530(4) 1 d D U P C 1
H12F H 0.193816 0.752058 0.548415 0.170 Uiso 0.530(4) 1 calc R U P C 1
H12G H 0.176514 0.705952 0.560457 0.170 Uiso 0.530(4) 1 calc R U P C 1
H12H H 0.155808 0.758876 0.565322 0.170 Uiso 0.530(4) 1 calc R U P C 1
C125 C 0.06663(12) 0.42374(9) 0.34812(4) 0.0708(7) Uani 1 1 d D . . . .
C126 C 0.36195(17) 0.5741(3) 0.46348(8) 0.1008(15) Uani 0.654(3) 1 d D U P G 1
H126 H 0.351902 0.541099 0.464268 0.121 Uiso 0.654(3) 1 calc R U P G 1
C127 C 0.27568(9) 0.60148(10) 0.46252(4) 0.0673(6) Uani 1 1 d D . . . .
C128 C 0.24765(10) 0.62460(11) 0.47676(4) 0.0693(6) Uani 1 1 d D . . . .
C129 C 0.3653(3) 0.4653(3) 0.39143(12) 0.134(2) Uani 0.665(3) 1 d D U P B 1
C130 C 0.1061(3) 0.7814(2) 0.53704(10) 0.094(2) Uani 0.530(4) 1 d D U P C 1
H13C H 0.098299 0.797887 0.548926 0.142 Uiso 0.530(4) 1 calc R U P C 1
H13D H 0.077018 0.779974 0.529075 0.142 Uiso 0.530(4) 1 calc R U P C 1
H13E H 0.131745 0.799449 0.530441 0.142 Uiso 0.530(4) 1 calc R U P C 1
C131 C -0.2984(4) 0.4539(5) 0.4285(2) 0.095(3) Uani 0.303(7) 1 d D U P E 1
H13F H -0.290594 0.483868 0.435332 0.143 Uiso 0.303(7) 1 calc R U P E 1
H13G H -0.332636 0.445538 0.430577 0.143 Uiso 0.303(7) 1 calc R U P E 1
H13H H -0.292690 0.458744 0.414964 0.143 Uiso 0.303(7) 1 calc R U P E 1
C132 C 0.4801(3) 0.6591(4) 0.46401(14) 0.153(2) Uani 0.654(3) 1 d D U P G 1
C133 C 0.3923(4) 0.4249(4) 0.40175(15) 0.175(3) Uani 0.665(3) 1 d D U P B 1
H13I H 0.417928 0.439036 0.409622 0.262 Uiso 0.665(3) 1 calc R U P B 1
H13J H 0.406813 0.402684 0.392510 0.262 Uiso 0.665(3) 1 calc R U P B 1
H13K H 0.369400 0.406917 0.409742 0.262 Uiso 0.665(3) 1 calc R U P B 1
C134 C 0.3238(4) 0.4390(4) 0.37973(14) 0.200(4) Uani 0.665(3) 1 d D U P B 1
H13L H 0.301926 0.421920 0.388405 0.300 Uiso 0.665(3) 1 calc R U P B 1
H13M H 0.338438 0.415641 0.370977 0.300 Uiso 0.665(3) 1 calc R U P B 1
H13N H 0.305319 0.463315 0.372575 0.300 Uiso 0.665(3) 1 calc R U P B 1
C135 C 0.5158(3) 0.6173(4) 0.46419(19) 0.181(4) Uani 0.654(3) 1 d D U P G 1
H13O H 0.507580 0.594914 0.474488 0.271 Uiso 0.654(3) 1 calc R U P G 1
H13P H 0.548763 0.629866 0.466079 0.271 Uiso 0.654(3) 1 calc R U P G 1
H13Q H 0.514166 0.599913 0.452118 0.271 Uiso 0.654(3) 1 calc R U P G 1
C140 C -0.16132(12) 0.66864(13) 0.48656(4) 0.0861(9) Uani 1 1 d . . . . .
H14A H -0.154834 0.641182 0.495017 0.129 Uiso 1 1 calc R U . . .
H14B H -0.183403 0.691555 0.492785 0.129 Uiso 1 1 calc R U . . .
H14C H -0.130692 0.685117 0.483540 0.129 Uiso 1 1 calc R U . . .
C142 C 0.05463(10) 0.60001(10) 0.35124(4) 0.0654(6) Uani 1 1 d . . . . .
H14D H 0.047428 0.575871 0.341247 0.078 Uiso 1 1 calc R U . . .
H14E H 0.055377 0.632670 0.345366 0.078 Uiso 1 1 calc R U . . .
C145 C -0.07132(13) 0.23872(11) 0.37439(6) 0.0928(10) Uani 1 1 d . . . . .
H14F H -0.060840 0.237517 0.387606 0.139 Uiso 1 1 calc R U . . .
H14G H -0.043849 0.248358 0.366406 0.139 Uiso 1 1 calc R U . . .
H14H H -0.082915 0.206536 0.370504 0.139 Uiso 1 1 calc R U . . .
C147 C -0.19564(12) 0.69251(11) 0.45508(4) 0.0811(8) Uani 1 1 d . . . . .
H14I H -0.218469 0.714923 0.461183 0.122 Uiso 1 1 calc R U . . .
H14J H -0.210076 0.680004 0.443400 0.122 Uiso 1 1 calc R U . . .
H14K H -0.165399 0.709761 0.452128 0.122 Uiso 1 1 calc R U . . .
C149 C -0.15708(13) 0.25487(11) 0.38237(5) 0.0860(9) Uani 1 1 d . . . . .
H14L H -0.165961 0.223643 0.376662 0.129 Uiso 1 1 calc R U . . .
H14M H -0.184262 0.277683 0.381114 0.129 Uiso 1 1 calc R U . . .
H14N H -0.149647 0.250062 0.395776 0.129 Uiso 1 1 calc R U . . .
C151 C 0.28199(13) 0.49621(13) 0.43193(6) 0.0627(9) Uani 0.665(3) 1 d D U P B 1
H151 H 0.261484 0.477990 0.440081 0.075 Uiso 0.665(3) 1 calc R U P B 1
C152 C 0.32912(10) 0.61052(14) 0.46208(5) 0.0856(8) Uani 1 1 d . U . . .
C154 C 0.0821(13) 0.4046(11) 0.3288(3) 0.105(4) Uani 0.085(4) 1 d D U P D 1
C156 C -0.2655(5) 0.4117(6) 0.4358(3) 0.097(3) Uani 0.303(7) 1 d D U P E 1
C158 C 0.2720(2) 0.65387(19) 0.49075(7) 0.0648(12) Uani 0.640(3) 1 d D U P F 1
C160 C 0.1268(3) 0.36600(19) 0.40995(7) 0.0852(15) Uani 0.704(9) 1 d D U P A 1
H16A H 0.142845 0.345875 0.400186 0.102 Uiso 0.704(9) 1 calc R U P A 1
H16B H 0.125052 0.399882 0.405282 0.102 Uiso 0.704(9) 1 calc R U P A 1
C163 C 0.0090(3) 0.3605(2) 0.43288(10) 0.0838(15) Uani 0.704(9) 1 d D U P A 1
H16C H 0.012471 0.329066 0.439592 0.101 Uiso 0.704(9) 1 calc R U P A 1
H16D H -0.011560 0.355128 0.421589 0.101 Uiso 0.704(9) 1 calc R U P A 1
C165 C 0.30997(15) 0.47219(15) 0.41871(6) 0.0698(10) Uani 0.665(3) 1 d D U P B
1
H165 H 0.309775 0.437655 0.418312 0.084 Uiso 0.665(3) 1 calc R U P B 1
C167 C 0.1240(3) 0.7291(4) 0.54126(13) 0.0806(19) Uani 0.530(4) 1 d D U P C 1
C169 C -0.12399(16) 0.28181(13) 0.35126(5) 0.1000(11) Uani 1 1 d . . . . .
H16E H -0.094536 0.291622 0.344468 0.150 Uiso 1 1 calc R U . . .
H16F H -0.149031 0.306857 0.349746 0.150 Uiso 1 1 calc R U . . .
H16G H -0.135914 0.250928 0.346136 0.150 Uiso 1 1 calc R U . . .
C172 C 0.2123(3) 0.4627(2) 0.48300(11) 0.0827(15) Uani 0.704(9) 1 d D U P A 1
H17A H 0.232483 0.470241 0.494205 0.099 Uiso 0.704(9) 1 calc R U P A 1
H17B H 0.210619 0.492077 0.474962 0.099 Uiso 0.704(9) 1 calc R U P A 1
C175 C 0.31112(15) 0.57224(15) 0.42058(6) 0.0623(9) Uani 0.665(3) 1 d D U P B 1
H175 H 0.311210 0.606788 0.420690 0.075 Uiso 0.665(3) 1 calc R U P B 1
C177 C 0.1400(3) 0.4858(3) 0.49922(12) 0.0696(14) Uani 0.704(9) 1 d D U P A 1
H17C H 0.135565 0.515016 0.491258 0.084 Uiso 0.704(9) 1 calc R U P A 1
H17D H 0.159384 0.494997 0.510447 0.084 Uiso 0.704(9) 1 calc R U P A 1
C179 C -0.0141(3) 0.3966(3) 0.44542(9) 0.0802(14) Uani 0.704(9) 1 d D U P A 1
H17E H -0.013086 0.429118 0.439419 0.096 Uiso 0.704(9) 1 calc R U P A 1
H17F H -0.048540 0.387800 0.447555 0.096 Uiso 0.704(9) 1 calc R U P A 1
C184 C 0.2343(3) 0.4215(3) 0.47220(10) 0.0886(15) Uani 0.704(9) 1 d D U P A 1
H18A H 0.268999 0.428480 0.469675 0.106 Uiso 0.704(9) 1 calc R U P A 1
H18B H 0.232306 0.391322 0.479757 0.106 Uiso 0.704(9) 1 calc R U P A 1
C185 C 0.33900(18) 0.54818(17) 0.40736(7) 0.0761(11) Uani 0.665(3) 1 d D U P B
1
H185 H 0.359009 0.566434 0.399030 0.091 Uiso 0.665(3) 1 calc R U P B 1
Rb2X Rb 0.0880(8) 0.4339(4) 0.45210(12) 0.06855(17) Uani 0.040(3) 1 d . . P A 2
O2 O 0.0583(6) 0.4545(8) 0.48816(17) 0.065(2) Uani 0.296(9) 1 d D U P A 2
O5 O 0.2161(5) 0.4263(5) 0.45928(18) 0.092(2) Uani 0.296(9) 1 d D U P A 2
O9 O 0.1608(5) 0.4560(6) 0.49096(16) 0.072(2) Uani 0.296(9) 1 d D U P A 2
O15 O 0.0186(5) 0.3893(5) 0.46044(18) 0.072(2) Uani 0.296(9) 1 d D U P A 2
O16 O 0.0745(4) 0.3748(3) 0.42712(16) 0.081(2) Uani 0.296(9) 1 d D U P A 2
O18 O 0.1740(5) 0.3685(4) 0.43120(18) 0.097(2) Uani 0.296(9) 1 d D U P A 2
C31 C 0.3253(3) 0.7507(4) 0.50539(13) 0.0914(18) Uani 0.360(3) 1 d D U P F 2
C33 C 0.3147(3) 0.5066(3) 0.44402(14) 0.0823(19) Uani 0.335(3) 1 d D U P B 2
H33 H 0.317067 0.501189 0.457231 0.099 Uiso 0.335(3) 1 calc R U P B 2
C37 C 0.1428(4) 0.7721(3) 0.53780(12) 0.109(3) Uani 0.470(4) 1 d D U P C 2
H37A H 0.176918 0.761973 0.537260 0.164 Uiso 0.470(4) 1 calc R U P C 2
H37B H 0.138189 0.794659 0.548369 0.164 Uiso 0.470(4) 1 calc R U P C 2
H37C H 0.133965 0.788345 0.525963 0.164 Uiso 0.470(4) 1 calc R U P C 2
C39 C 0.0016(6) 0.3930(7) 0.44150(19) 0.076(2) Uani 0.296(9) 1 d D U P A 2
H39A H 0.007005 0.426575 0.436885 0.091 Uiso 0.296(9) 1 calc R U P A 2
H39B H -0.033818 0.386631 0.441241 0.091 Uiso 0.296(9) 1 calc R U P A 2
C43 C 0.1462(3) 0.7237(3) 0.50785(9) 0.0809(15) Uani 0.470(4) 1 d D U P C 2
H43 H 0.141120 0.757737 0.506913 0.097 Uiso 0.470(4) 1 calc R U P C 2
C44 C 0.5124(5) 0.5860(7) 0.4538(2) 0.141(5) Uani 0.346(3) 1 d D U P G 2
H44A H 0.502778 0.552800 0.457045 0.211 Uiso 0.346(3) 1 calc R U P G 2
H44B H 0.547860 0.589090 0.454671 0.211 Uiso 0.346(3) 1 calc R U P G 2
H44C H 0.502054 0.593328 0.440829 0.211 Uiso 0.346(3) 1 calc R U P G 2
C46 C -0.2963(2) 0.4217(4) 0.42160(12) 0.146(3) Uani 0.697(7) 1 d D U P E 2
H46A H -0.296740 0.456721 0.419020 0.218 Uiso 0.697(7) 1 calc R U P E 2
H46B H -0.329578 0.410372 0.423933 0.218 Uiso 0.697(7) 1 calc R U P E 2
H46C H -0.282787 0.404450 0.410694 0.218 Uiso 0.697(7) 1 calc R U P E 2
C48 C 0.1034(2) 0.35315(13) 0.33114(7) 0.127(2) Uani 0.915(4) 1 d D U P D 2
H48A H 0.116755 0.341881 0.319082 0.191 Uiso 0.915(4) 1 calc R U P D 2
H48B H 0.075200 0.333177 0.334538 0.191 Uiso 0.915(4) 1 calc R U P D 2
H48C H 0.128268 0.350338 0.340990 0.191 Uiso 0.915(4) 1 calc R U P D 2
C56 C 0.3558(8) 0.8377(6) 0.5055(3) 0.203(6) Uani 0.360(3) 1 d D U P F 2
H56A H 0.376386 0.832357 0.494384 0.305 Uiso 0.360(3) 1 calc R U P F 2
H56B H 0.370043 0.863367 0.513349 0.305 Uiso 0.360(3) 1 calc R U P F 2
H56C H 0.323209 0.847498 0.501434 0.305 Uiso 0.360(3) 1 calc R U P F 2
C58 C 0.1723(6) 0.6474(3) 0.49319(15) 0.0593(19) Uani 0.470(4) 1 d D U P C 2
C60 C 0.4333(4) 0.6167(8) 0.4671(2) 0.129(2) Uani 0.346(3) 1 d D U P G 2
C62 C 0.2883(4) 0.5552(4) 0.41868(14) 0.0743(17) Uani 0.335(3) 1 d D U P B 2
H62 H 0.272214 0.583879 0.414505 0.089 Uiso 0.335(3) 1 calc R U P B 2
C64 C 0.4319(3) 0.4797(4) 0.40272(19) 0.118(4) Uani 0.335(3) 1 d D U P B 2
H64A H 0.438605 0.514418 0.404392 0.177 Uiso 0.335(3) 1 calc R U P B 2
H64B H 0.455386 0.465767 0.393841 0.177 Uiso 0.335(3) 1 calc R U P B 2
H64C H 0.434552 0.463078 0.414916 0.177 Uiso 0.335(3) 1 calc R U P B 2
C66 C -0.0085(7) 0.4204(7) 0.4721(2) 0.071(2) Uani 0.296(9) 1 d D U P A 2
H66A H -0.041649 0.407044 0.473804 0.085 Uiso 0.296(9) 1 calc R U P A 2
H66B H -0.011336 0.452739 0.466099 0.085 Uiso 0.296(9) 1 calc R U P A 2
C68 C 0.2417(6) 0.3859(6) 0.4512(2) 0.098(2) Uani 0.296(9) 1 d D U P A 2
H68A H 0.234568 0.355618 0.458226 0.117 Uiso 0.296(9) 1 calc R U P A 2
H68B H 0.277205 0.391656 0.451423 0.117 Uiso 0.296(9) 1 calc R U P A 2
C82 C 0.2962(3) 0.7103(3) 0.47726(12) 0.0760(17) Uani 0.360(3) 1 d D U P F 2
H82 H 0.293974 0.710480 0.463869 0.091 Uiso 0.360(3) 1 calc R U P F 2
C84 C 0.2775(3) 0.6773(3) 0.50666(11) 0.0803(15) Uani 0.360(3) 1 d D U P F 2
H84 H 0.261307 0.654135 0.514370 0.096 Uiso 0.360(3) 1 calc R U P F 2
C85 C 0.4043(4) 0.7666(6) 0.5194(3) 0.147(4) Uani 0.360(3) 1 d D U P F 2
H85A H 0.414065 0.768617 0.532691 0.220 Uiso 0.360(3) 1 calc R U P F 2
H85B H 0.428366 0.783499 0.511560 0.220 Uiso 0.360(3) 1 calc R U P F 2
H85C H 0.402530 0.732391 0.515581 0.220 Uiso 0.360(3) 1 calc R U P F 2
C87 C 0.1430(4) 0.6503(4) 0.52561(16) 0.063(2) Uani 0.470(4) 1 d D U P C 2
H87 H 0.134925 0.633524 0.536909 0.076 Uiso 0.470(4) 1 calc R U P C 2
C89 C 0.1243(3) 0.7035(2) 0.55942(7) 0.0693(15) Uani 0.470(4) 1 d D U P C 2
H89A H 0.106873 0.672593 0.560861 0.104 Uiso 0.470(4) 1 calc R U P C 2
H89B H 0.115596 0.725287 0.569834 0.104 Uiso 0.470(4) 1 calc R U P C 2
H89C H 0.159388 0.697457 0.559601 0.104 Uiso 0.470(4) 1 calc R U P C 2
C91 C 0.3581(3) 0.6035(5) 0.48097(17) 0.114(2) Uani 0.346(3) 1 d D U P G 2
H91 H 0.341378 0.591067 0.491672 0.137 Uiso 0.346(3) 1 calc R U P G 2
C93 C 0.3582(3) 0.6275(5) 0.44909(17) 0.105(2) Uani 0.346(3) 1 d D U P G 2
H93 H 0.344047 0.635848 0.437292 0.126 Uiso 0.346(3) 1 calc R U P G 2
C95 C 0.5061(6) 0.6732(7) 0.4611(3) 0.165(4) Uani 0.346(3) 1 d D U P G 2
H95A H 0.505094 0.675065 0.447282 0.247 Uiso 0.346(3) 1 calc R U P G 2
H95B H 0.539500 0.678284 0.465466 0.247 Uiso 0.346(3) 1 calc R U P G 2
H95C H 0.484946 0.698387 0.466452 0.247 Uiso 0.346(3) 1 calc R U P G 2
C97 C 0.3436(7) 0.4897(5) 0.41108(19) 0.094(2) Uani 0.335(3) 1 d D U P B 2
C99 C 0.3661(7) 0.4187(5) 0.3907(3) 0.141(4) Uani 0.335(3) 1 d D U P B 2
H99A H 0.370872 0.398706 0.401958 0.212 Uiso 0.335(3) 1 calc R U P B 2
H99B H 0.386152 0.406010 0.380336 0.212 Uiso 0.335(3) 1 calc R U P B 2
H99C H 0.331732 0.417667 0.386941 0.212 Uiso 0.335(3) 1 calc R U P B 2
C101 C -0.26463(17) 0.35651(18) 0.44279(8) 0.0888(16) Uani 0.697(7) 1 d D U P E
2
H10G H -0.251904 0.339754 0.431625 0.133 Uiso 0.697(7) 1 calc R U P E 2
H10H H -0.297994 0.345665 0.445230 0.133 Uiso 0.697(7) 1 calc R U P E 2
H10I H -0.244180 0.348948 0.453737 0.133 Uiso 0.697(7) 1 calc R U P E 2
C103 C 0.0158(8) 0.4252(8) 0.4909(3) 0.070(2) Uani 0.296(9) 1 d D U P A 2
H10J H -0.006351 0.440909 0.500071 0.084 Uiso 0.296(9) 1 calc R U P A 2
H10K H 0.025018 0.392812 0.495830 0.084 Uiso 0.296(9) 1 calc R U P A 2
C105 C 0.2069(6) 0.4757(6) 0.4870(3) 0.080(2) Uani 0.296(9) 1 d D U P A 2
H10L H 0.223088 0.485799 0.498847 0.096 Uiso 0.296(9) 1 calc R U P A 2
H10M H 0.203616 0.504541 0.478743 0.096 Uiso 0.296(9) 1 calc R U P A 2
C107 C 0.2359(6) 0.4382(6) 0.4775(2) 0.088(2) Uani 0.296(9) 1 d D U P A 2
H10N H 0.269698 0.450057 0.475946 0.105 Uiso 0.296(9) 1 calc R U P A 2
H10O H 0.236857 0.408639 0.485440 0.105 Uiso 0.296(9) 1 calc R U P A 2
C108 C 0.08760(19) 0.40662(14) 0.32928(5) 0.0952(12) Uani 0.915(4) 1 d D U P D
2
C136 C 0.2746(4) 0.6717(4) 0.48698(13) 0.069(2) Uani 0.360(3) 1 d D U P F 2
C137 C 0.3209(3) 0.7486(3) 0.48600(12) 0.084(2) Uani 0.360(3) 1 d D U P F 2
H137 H 0.334931 0.773596 0.478482 0.101 Uiso 0.360(3) 1 calc R U P F 2
C138 C 0.3029(4) 0.7149(4) 0.51559(15) 0.0877(19) Uani 0.360(3) 1 d D U P F 2
H138 H 0.304682 0.715565 0.528987 0.105 Uiso 0.360(3) 1 calc R U P F 2
C139 C 0.3382(7) 0.7797(8) 0.5388(2) 0.152(5) Uani 0.360(3) 1 d D U P F 2
H13R H 0.303217 0.773223 0.539720 0.228 Uiso 0.360(3) 1 calc R U P F 2
H13S H 0.346410 0.807812 0.546717 0.228 Uiso 0.360(3) 1 calc R U P F 2
H13T H 0.356343 0.751200 0.543177 0.228 Uiso 0.360(3) 1 calc R U P F 2
C141 C 0.3525(4) 0.7914(5) 0.51675(17) 0.118(3) Uani 0.360(3) 1 d D U P F 2
C143 C 0.1638(3) 0.6975(3) 0.49269(9) 0.0799(15) Uani 0.470(4) 1 d D U P C 2
H143 H 0.170400 0.714467 0.481286 0.096 Uiso 0.470(4) 1 calc R U P C 2
C144 C 0.1364(5) 0.6992(4) 0.52438(13) 0.0683(19) Uani 0.470(4) 1 d D U P C 2
C146 C 0.1616(4) 0.6251(5) 0.51021(14) 0.063(2) Uani 0.470(4) 1 d D U P C 2
H146 H 0.167336 0.591137 0.511423 0.075 Uiso 0.470(4) 1 calc R U P C 2
C148 C 0.1101(4) 0.7270(4) 0.54064(14) 0.080(2) Uani 0.470(4) 1 d D U P C 2
C150 C 0.0567(3) 0.7342(2) 0.53846(8) 0.090(2) Uani 0.470(4) 1 d D U P C 2
H15A H 0.050293 0.752865 0.526933 0.135 Uiso 0.470(4) 1 calc R U P C 2
H15B H 0.044080 0.751997 0.549401 0.135 Uiso 0.470(4) 1 calc R U P C 2
H15C H 0.040619 0.702483 0.537602 0.135 Uiso 0.470(4) 1 calc R U P C 2
C153 C 0.4072(4) 0.6149(6) 0.48270(19) 0.135(3) Uani 0.346(3) 1 d D U P G 2
H153 H 0.421420 0.621050 0.494684 0.161 Uiso 0.346(3) 1 calc R U P G 2
C155 C 0.4078(4) 0.6344(6) 0.45099(19) 0.124(2) Uani 0.346(3) 1 d D U P G 2
H155 H 0.425141 0.651161 0.441382 0.148 Uiso 0.346(3) 1 calc R U P G 2
C157 C 0.4881(4) 0.6223(6) 0.4676(2) 0.140(3) Uani 0.346(3) 1 d D U P G 2
C159 C 0.5022(5) 0.6206(8) 0.4873(2) 0.166(5) Uani 0.346(3) 1 d D U P G 2
H15D H 0.477379 0.636911 0.495005 0.248 Uiso 0.346(3) 1 calc R U P G 2
H15E H 0.533465 0.637106 0.488976 0.248 Uiso 0.346(3) 1 calc R U P G 2
H15F H 0.505153 0.586636 0.491368 0.248 Uiso 0.346(3) 1 calc R U P G 2
C161 C 0.2833(10) 0.5417(7) 0.4366(2) 0.067(2) Uani 0.335(3) 1 d D U P B 2
C162 C 0.3159(4) 0.5293(4) 0.40588(15) 0.0854(18) Uani 0.335(3) 1 d D U P B 2
H162 H 0.315862 0.539125 0.393019 0.102 Uiso 0.335(3) 1 calc R U P B 2
C164 C 0.3429(4) 0.4797(4) 0.43106(15) 0.093(2) Uani 0.335(3) 1 d D U P B 2
H164 H 0.362316 0.453759 0.435718 0.112 Uiso 0.335(3) 1 calc R U P B 2
C166 C 0.3813(4) 0.4733(5) 0.3951(2) 0.119(3) Uani 0.335(3) 1 d D U P B 2
C168 C 0.3704(8) 0.4940(9) 0.3749(3) 0.175(3) Uani 0.335(3) 1 d D U P B 2
H16H H 0.336212 0.488229 0.371758 0.262 Uiso 0.335(3) 1 calc R U P B 2
H16I H 0.391247 0.477743 0.365645 0.262 Uiso 0.335(3) 1 calc R U P B 2
H16J H 0.376977 0.529028 0.374775 0.262 Uiso 0.335(3) 1 calc R U P B 2
C170 C -0.2644(2) 0.4115(3) 0.43933(11) 0.0937(18) Uani 0.697(7) 1 d D U P E 2
C171 C -0.2837(2) 0.4350(3) 0.45716(11) 0.119(2) Uani 0.697(7) 1 d D U P E 2
H17G H -0.261481 0.428209 0.467658 0.179 Uiso 0.697(7) 1 calc R U P E 2
H17H H -0.315895 0.421658 0.460059 0.179 Uiso 0.697(7) 1 calc R U P E 2
H17I H -0.286204 0.470181 0.455293 0.179 Uiso 0.697(7) 1 calc R U P E 2
C173 C 0.0832(7) 0.4581(9) 0.5055(3) 0.067(2) Uani 0.296(9) 1 d D U P A 2
H17J H 0.090891 0.425348 0.510451 0.080 Uiso 0.296(9) 1 calc R U P A 2
H17K H 0.062995 0.475420 0.514923 0.080 Uiso 0.296(9) 1 calc R U P A 2
C174 C 0.1529(6) 0.3671(5) 0.4130(2) 0.090(2) Uani 0.296(9) 1 d D U P A 2
H17L H 0.172674 0.346195 0.404616 0.108 Uiso 0.296(9) 1 calc R U P A 2
H17M H 0.152249 0.400290 0.407568 0.108 Uiso 0.296(9) 1 calc R U P A 2
C176 C 0.0262(6) 0.3587(6) 0.4289(2) 0.082(2) Uani 0.296(9) 1 d D U P A 2
H17N H 0.025300 0.325485 0.434212 0.098 Uiso 0.296(9) 1 calc R U P A 2
H17O H 0.010117 0.358253 0.416353 0.098 Uiso 0.296(9) 1 calc R U P A 2
C178 C 0.1288(7) 0.4857(8) 0.5018(3) 0.068(2) Uani 0.296(9) 1 d D U P A 2
H17P H 0.121258 0.515935 0.494760 0.082 Uiso 0.296(9) 1 calc R U P A 2
H17Q H 0.144430 0.494778 0.513873 0.082 Uiso 0.296(9) 1 calc R U P A 2
C180 C 0.1017(6) 0.3473(6) 0.4143(2) 0.085(2) Uani 0.296(9) 1 d D U P A 2
H18C H 0.086110 0.348591 0.401664 0.102 Uiso 0.296(9) 1 calc R U P A 2
H18D H 0.102598 0.312960 0.418408 0.102 Uiso 0.296(9) 1 calc R U P A 2
C181 C 0.2239(6) 0.3819(6) 0.4312(3) 0.098(3) Uani 0.296(9) 1 d D U P A 2
H18E H 0.228007 0.413470 0.424646 0.117 Uiso 0.296(9) 1 calc R U P A 2
H18F H 0.243113 0.357127 0.424301 0.117 Uiso 0.296(9) 1 calc R U P A 2
C182 C 0.13287(18) 0.43590(13) 0.32338(5) 0.1028(14) Uani 0.915(4) 1 d D U P D
2
H18G H 0.145715 0.422888 0.311500 0.154 Uiso 0.915(4) 1 calc R U P D 2
H18H H 0.157750 0.433329 0.333236 0.154 Uiso 0.915(4) 1 calc R U P D 2
H18I H 0.123942 0.470111 0.321646 0.154 Uiso 0.915(4) 1 calc R U P D 2
C183 C 0.0492(2) 0.41196(19) 0.31400(5) 0.1234(17) Uani 0.915(4) 1 d D U P D 2
H18J H 0.037902 0.445728 0.313594 0.185 Uiso 0.915(4) 1 calc R U P D 2
H18K H 0.021758 0.390428 0.316795 0.185 Uiso 0.915(4) 1 calc R U P D 2
H18L H 0.063268 0.403154 0.301747 0.185 Uiso 0.915(4) 1 calc R U P D 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
Rb1 O4 2.8965(16) . ?
Rb1 O6 2.9575(16) . ?
Rb1 O8 2.9774(16) . ?
Rb1 O10 3.0681(16) . ?
Rb1 O12 3.0330(17) . ?
Rb1 O14 2.8473(16) . ?
Rb1 C26 3.258(2) . ?
Rb1 C59 3.484(2) . ?
Rb1 C76 3.465(2) . ?
Rb1 C86 3.3591(19) . ?
Rb1 C90 3.308(2) . ?
Rb1 C111 3.230(2) . ?
Rb2 O1 2.915(5) . ?
Rb2 O3 2.975(5) . ?
Rb2 O7 2.842(5) . ?
Rb2 O11 2.944(5) . ?
Rb2 O13 3.078(4) . ?
Rb2 O17 3.073(5) . ?
Rb2 C26 3.302(2) . ?
Rb2 C59 3.205(2) . ?
Rb2 C76 3.469(2) . ?
Rb2 C86 3.1550(19) . ?
Rb2 C90 3.550(2) . ?
Rb2 C111 3.449(2) . ?
O1 C9 1.410(6) . ?
O1 C20 1.412(7) . ?
O3 C172 1.424(6) . ?
O3 C177 1.433(7) . ?
O4 C28 1.415(3) . ?
O4 C121 1.423(3) . ?
O6 C92 1.413(3) . ?
O6 C142 1.420(3) . ?
O7 C40 1.408(6) . ?
O7 C184 1.427(7) . ?
O8 C8 1.422(3) . ?
O8 C96 1.416(3) . ?
O10 C13 1.416(3) . ?
O10 C100 1.422(3) . ?
O11 C25 1.415(6) . ?
O11 C163 1.415(7) . ?
O12 C7 1.427(3) . ?
O12 C115 1.430(3) . ?
O13 C112 1.401(8) . ?
O13 C160 1.426(7) . ?
O14 C102 1.410(3) . ?
O14 C104 1.414(3) . ?
O17 C21 1.430(6) . ?
O17 C179 1.411(6) . ?
C1 H1 0.9500 . ?
C2 C117 1.407(3) . ?
C3 C73 1.440(9) . ?
C3 C167 1.582(10) . ?
C4 C86 1.408(3) . ?
C4 Rb2X 3.631(9) . ?
C5 C123 1.398(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C102 1.495(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C177 1.506(7) . ?
C10 C11 1.399(4) . ?
C10 C156 1.524(14) . ?
C10 C170 1.539(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C73 1.380(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C142 1.489(4) . ?
C14 H14 0.9500 . ?
C14 C119 1.389(4) . ?
C15 C145 1.521(4) . ?
C15 C149 1.535(4) . ?
C15 C169 1.533(4) . ?
C16 C2 1.426(3) . ?
C16 C57 1.443(3) . ?
C16 C78 1.426(3) . ?
C17 C4 1.447(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C61 1.380(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.499(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C129 1.556(8) . ?
C22 C185 1.381(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C51 1.440(3) . ?
C24 C59 1.405(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C111 1.447(3) . ?
C26 Rb2X 3.340(8) . ?
C27 H27 0.9500 . ?
C27 C71 1.390(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C115 1.498(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C19 1.404(3) . ?
C30 C32 1.463(3) . ?
C30 C67 1.406(3) . ?
C32 C41 1.416(3) . ?
C32 C49 1.424(3) . ?
C34 C17 1.378(3) . ?
C34 C24 1.440(3) . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C4 1.434(3) . ?
C36 C38 1.422(3) . ?
C36 C49 1.480(3) . ?
C38 C45 1.456(3) . ?
C38 C57 1.412(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C53 1.443(3) . ?
C41 C57 1.429(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C45 C47 1.412(3) . ?
C45 C70 1.414(3) . ?
C47 H47 0.9500 . ?
C47 C65 1.375(3) . ?
C49 C26 1.444(3) . ?
C49 Rb2X 3.689(10) . ?
C50 C79 1.539(7) . ?
C50 C122 1.379(7) . ?
C51 C72 1.466(3) . ?
C51 C74 1.406(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C5 1.422(3) . ?
C53 C63 1.420(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C59 C76 1.418(3) . ?
C59 C86 1.385(3) . ?
C59 Rb2X 3.555(15) . ?
C61 H61 0.9500 . ?
C61 C125 1.394(4) . ?
C63 C14 1.406(4) . ?
C63 C78 1.459(4) . ?
C65 H65 0.9500 . ?
C65 C98 1.418(4) . ?
C67 C5 1.463(3) . ?
C67 C18 1.407(3) . ?
C69 H69 0.9500 . ?
C69 C122 1.387(6) . ?
C70 C2 1.446(4) . ?
C70 C88 1.415(3) . ?
C71 C50 1.385(7) . ?
C71 H71 0.9500 . ?
C72 C76 1.433(3) . ?
C72 C109 1.413(3) . ?
C73 H73 0.9500 . ?
C74 C106 1.488(8) . ?
C74 C128 1.396(4) . ?
C74 C58 1.530(9) . ?
C75 H75 0.9500 . ?
C75 C126 1.419(7) . ?
C76 C90 1.436(3) . ?
C77 H77 0.9500 . ?
C78 C11 1.396(4) . ?
C79 C42 1.507(8) . ?
C79 C54 1.609(9) . ?
C79 C80 1.579(9) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C83 C109 1.511(6) . ?
C83 C151 1.427(10) . ?
C83 C175 1.371(9) . ?
C86 C26 1.417(3) . ?
C86 Rb2X 3.271(10) . ?
C88 H88 0.9500 . ?
C88 C98 1.371(4) . ?
C90 H90 0.9500 . ?
C90 C111 1.387(3) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C96 1.494(4) . ?
C94 C1 1.388(8) . ?
C94 C3 1.397(10) . ?
C94 H94 0.9500 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C98 C113 1.532(3) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 C104 1.477(4) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C104 H10E 0.9900 . ?
C104 H10F 0.9900 . ?
C106 C1 1.376(10) . ?
C106 C12 1.416(9) . ?
C109 C127 1.396(4) . ?
C109 C161 1.454(11) . ?
C110 H11C 0.9800 . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C111 H111 0.9500 . ?
C111 Rb2X 3.671(11) . ?
C112 C40 1.516(9) . ?
C112 H11F 0.9900 . ?
C112 H11G 0.9900 . ?
C113 C6 1.532(4) . ?
C113 C140 1.523(4) . ?
C113 C147 1.532(4) . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C114 H11J 0.9800 . ?
C115 H11A 0.9900 . ?
C115 H11B 0.9900 . ?
C116 C77 1.382(6) . ?
C116 H116 0.9500 . ?
C116 C152 1.381(7) . ?
C117 C10 1.377(4) . ?
C117 H117 0.9500 . ?
C118 C75 1.491(10) . ?
C118 C77 1.283(10) . ?
C118 C132 1.566(9) . ?
C119 C15 1.539(4) . ?
C119 C123 1.383(4) . ?
C120 H12C 0.9800 . ?
C120 H12D 0.9800 . ?
C120 H12E 0.9800 . ?
C121 C8 1.488(4) . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C122 H122 0.9500 . ?
C123 H123 0.9500 . ?
C124 H12F 0.9800 . ?
C124 H12G 0.9800 . ?
C124 H12H 0.9800 . ?
C125 C18 1.382(4) . ?
C125 C154 1.528(18) . ?
C125 C108 1.528(4) . ?
C126 H126 0.9500 . ?
C126 C152 1.352(7) . ?
C127 C128 1.420(4) . ?
C127 C152 1.491(4) . ?
C128 C158 1.442(6) . ?
C128 C136 1.659(10) . ?
C129 C35 1.469(8) . ?
C129 C133 1.522(9) . ?
C129 C134 1.586(9) . ?
C130 H13C 0.9800 . ?
C130 H13D 0.9800 . ?
C130 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C131 H13G 0.9800 . ?
C131 H13H 0.9800 . ?
C132 C55 1.535(11) . ?
C132 C81 1.508(11) . ?
C132 C135 1.512(10) . ?
C133 H13I 0.9800 . ?
C133 H13J 0.9800 . ?
C133 H13K 0.9800 . ?
C134 H13L 0.9800 . ?
C134 H13M 0.9800 . ?
C134 H13N 0.9800 . ?
C135 H13O 0.9800 . ?
C135 H13P 0.9800 . ?
C135 H13Q 0.9800 . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C142 H14D 0.9900 . ?
C142 H14E 0.9900 . ?
C145 H14F 0.9800 . ?
C145 H14G 0.9800 . ?
C145 H14H 0.9800 . ?
C147 H14I 0.9800 . ?
C147 H14J 0.9800 . ?
C147 H14K 0.9800 . ?
C149 H14L 0.9800 . ?
C149 H14M 0.9800 . ?
C149 H14N 0.9800 . ?
C151 H151 0.9500 . ?
C151 C165 1.380(5) . ?
C152 C91 1.568(11) . ?
C152 C93 1.305(11) . ?
C154 C23 1.533(19) . ?
C154 C29 1.541(19) . ?
C154 C110 1.519(19) . ?
C156 C114 1.493(16) . ?
C156 C120 1.522(15) . ?
C156 C131 1.560(16) . ?
C158 C27 1.380(7) . ?
C158 C69 1.365(7) . ?
C160 C25 1.493(9) . ?
C160 H16A 0.9900 . ?
C160 H16B 0.9900 . ?
C163 H16C 0.9900 . ?
C163 H16D 0.9900 . ?
C163 C179 1.476(7) . ?
C165 C22 1.390(7) . ?
C165 H165 0.9500 . ?
C167 C52 1.541(11) . ?
C167 C124 1.540(10) . ?
C167 C130 1.549(11) . ?
C169 H16E 0.9800 . ?
C169 H16F 0.9800 . ?
C169 H16G 0.9800 . ?
C172 H17A 0.9900 . ?
C172 H17B 0.9900 . ?
C172 C184 1.493(7) . ?
C175 H175 0.9500 . ?
C175 C185 1.379(6) . ?
C177 H17C 0.9900 . ?
C177 H17D 0.9900 . ?
C179 H17E 0.9900 . ?
C179 H17F 0.9900 . ?
C184 H18A 0.9900 . ?
C184 H18B 0.9900 . ?
C185 H185 0.9500 . ?
O2 Rb2X 2.740(16) . ?
O2 C103 1.432(14) . ?
O2 C173 1.410(14) . ?
O5 Rb2X 3.56(2) . ?
O5 C68 1.435(13) . ?
O5 C107 1.438(14) . ?
O9 Rb2X 3.46(2) . ?
O9 C105 1.407(13) . ?
O9 C178 1.426(13) . ?
O15 Rb2X 2.34(2) . ?
O15 C39 1.424(12) . ?
O15 C66 1.402(13) . ?
O16 Rb2X 2.431(16) . ?
O16 C176 1.405(14) . ?
O16 C180 1.399(12) . ?
O18 Rb2X 3.319(16) . ?
O18 C174 1.414(15) . ?
O18 C181 1.419(15) . ?
C31 C138 1.367(11) . ?
C31 C141 1.569(12) . ?
C33 H33 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C43 H43 0.9500 . ?
C43 C144 1.377(10) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 C141 1.504(13) . ?
C60 C155 1.423(15) . ?
C60 C157 1.514(12) . ?
C62 H62 0.9500 . ?
C62 C162 1.381(11) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C82 H82 0.9500 . ?
C82 C137 1.400(10) . ?
C84 H84 0.9500 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C87 H87 0.9500 . ?
C87 C146 1.391(10) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C91 H91 0.9500 . ?
C91 C153 1.392(12) . ?
C93 H93 0.9500 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C97 C164 1.442(13) . ?
C97 C166 1.602(12) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C101 H10G 0.9800 . ?
C101 H10H 0.9800 . ?
C101 H10I 0.9800 . ?
C103 C66 1.496(14) . ?
C103 H10J 0.9900 . ?
C103 H10K 0.9900 . ?
C105 H10L 0.9900 . ?
C105 H10M 0.9900 . ?
C105 C107 1.465(14) . ?
C107 H10N 0.9900 . ?
C107 H10O 0.9900 . ?
C108 C48 1.539(5) . ?
C108 C183 1.518(7) . ?
C136 C82 1.397(11) . ?
C136 C84 1.405(11) . ?
C137 C31 1.379(11) . ?
C137 H137 0.9500 . ?
C138 C84 1.399(11) . ?
C138 H138 0.9500 . ?
C139 H13R 0.9800 . ?
C139 H13S 0.9800 . ?
C139 H13T 0.9800 . ?
C139 C141 1.644(13) . ?
C141 C85 1.591(12) . ?
C143 C43 1.379(8) . ?
C143 C58 1.399(10) . ?
C143 H143 0.9500 . ?
C144 C87 1.359(11) . ?
C144 C148 1.560(10) . ?
C146 C58 1.383(10) . ?
C146 H146 0.9500 . ?
C148 C37 1.544(12) . ?
C148 C89 1.529(11) . ?
C148 C150 1.490(11) . ?
C150 H15A 0.9800 . ?
C150 H15B 0.9800 . ?
C150 H15C 0.9800 . ?
C153 C60 1.320(15) . ?
C153 H153 0.9500 . ?
C155 C93 1.384(12) . ?
C155 H155 0.9500 . ?
C157 C44 1.549(17) . ?
C157 C95 1.555(16) . ?
C157 C159 1.452(16) . ?
C159 H15D 0.9800 . ?
C159 H15E 0.9800 . ?
C159 H15F 0.9800 . ?
C161 C33 1.399(16) . ?
C161 C62 1.329(13) . ?
C162 C97 1.378(13) . ?
C162 H162 0.9500 . ?
C164 C33 1.411(11) . ?
C164 H164 0.9500 . ?
C166 C64 1.503(12) . ?
C166 C99 1.589(12) . ?
C166 C168 1.564(12) . ?
C168 H16H 0.9800 . ?
C168 H16I 0.9800 . ?
C168 H16J 0.9800 . ?
C170 C46 1.558(9) . ?
C170 C101 1.532(8) . ?
C170 C171 1.514(9) . ?
C171 H17G 0.9800 . ?
C171 H17H 0.9800 . ?
C171 H17I 0.9800 . ?
C173 H17J 0.9900 . ?
C173 H17K 0.9900 . ?
C173 C178 1.488(14) . ?
C174 H17L 0.9900 . ?
C174 H17M 0.9900 . ?
C174 C180 1.514(15) . ?
C176 C39 1.466(13) . ?
C176 H17N 0.9900 . ?
C176 H17O 0.9900 . ?
C178 H17P 0.9900 . ?
C178 H17Q 0.9900 . ?
C180 H18C 0.9900 . ?
C180 H18D 0.9900 . ?
C181 C68 1.502(16) . ?
C181 H18E 0.9900 . ?
C181 H18F 0.9900 . ?
C182 C108 1.540(6) . ?
C182 H18G 0.9800 . ?
C182 H18H 0.9800 . ?
C182 H18I 0.9800 . ?
C183 H18J 0.9800 . ?
C183 H18K 0.9800 . ?
C183 H18L 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
O4 Rb1 O6 113.24(4) . . ?
O4 Rb1 O8 57.28(5) . . ?
O4 Rb1 O10 142.07(4) . . ?
O4 Rb1 O12 57.04(5) . . ?
O4 Rb1 C26 127.42(5) . . ?
O4 Rb1 C59 94.16(5) . . ?
O4 Rb1 C76 77.35(5) . . ?
O4 Rb1 C86 117.31(5) . . ?
O4 Rb1 C90 84.23(5) . . ?
O4 Rb1 C111 107.53(5) . . ?
O6 Rb1 O8 56.46(4) . . ?
O6 Rb1 O10 55.14(5) . . ?
O6 Rb1 O12 141.88(4) . . ?
O6 Rb1 C26 95.20(5) . . ?
O6 Rb1 C59 137.01(5) . . ?
O6 Rb1 C76 130.99(5) . . ?
O6 Rb1 C86 118.49(5) . . ?
O6 Rb1 C90 106.75(5) . . ?
O6 Rb1 C111 90.38(5) . . ?
O8 Rb1 O10 104.64(5) . . ?
O8 Rb1 O12 106.81(5) . . ?
O8 Rb1 C26 123.16(5) . . ?
O8 Rb1 C59 131.67(5) . . ?
O8 Rb1 C76 108.17(5) . . ?
O8 Rb1 C86 141.68(5) . . ?
O8 Rb1 C90 93.51(5) . . ?
O8 Rb1 C111 99.70(5) . . ?
O10 Rb1 C26 90.51(5) . . ?
O10 Rb1 C59 118.76(5) . . ?
O10 Rb1 C76 139.41(5) . . ?
O10 Rb1 C86 97.36(5) . . ?
O10 Rb1 C90 132.71(5) . . ?
O10 Rb1 C111 108.42(5) . . ?
O12 Rb1 O10 107.38(4) . . ?
O12 Rb1 C26 120.33(5) . . ?
O12 Rb1 C59 80.67(5) . . ?
O12 Rb1 C76 85.34(5) . . ?
O12 Rb1 C86 95.71(5) . . ?
O12 Rb1 C90 108.39(5) . . ?
O12 Rb1 C111 127.56(5) . . ?
O14 Rb1 O4 115.37(5) . . ?
O14 Rb1 O6 111.24(5) . . ?
O14 Rb1 O8 142.49(5) . . ?
O14 Rb1 O10 56.43(5) . . ?
O14 Rb1 O12 58.85(5) . . ?
O14 Rb1 C26 91.33(5) . . ?
O14 Rb1 C59 82.96(5) . . ?
O14 Rb1 C76 104.98(5) . . ?
O14 Rb1 C86 75.78(5) . . ?
O14 Rb1 C90 123.47(5) . . ?
O14 Rb1 C111 116.55(5) . . ?
C26 Rb1 C59 42.60(6) . . ?
C26 Rb1 C76 51.43(6) . . ?
C26 Rb1 C86 24.67(5) . . ?
C26 Rb1 C90 44.43(6) . . ?
C76 Rb1 C59 23.55(5) . . ?
C86 Rb1 C59 23.25(5) . . ?
C86 Rb1 C76 42.28(5) . . ?
C90 Rb1 C59 41.42(5) . . ?
C90 Rb1 C76 24.33(6) . . ?
C90 Rb1 C86 49.37(5) . . ?
C111 Rb1 C26 25.78(5) . . ?
C111 Rb1 C59 48.65(5) . . ?
C111 Rb1 C76 43.12(6) . . ?
C111 Rb1 C86 42.91(5) . . ?
C111 Rb1 C90 24.46(6) . . ?
O1 Rb2 O3 57.18(16) . . ?
O1 Rb2 O11 113.33(17) . . ?
O1 Rb2 O13 142.47(19) . . ?
O1 Rb2 O17 56.95(15) . . ?
O1 Rb2 C26 119.33(19) . . ?
O1 Rb2 C59 96.50(18) . . ?
O1 Rb2 C76 114.21(17) . . ?
O1 Rb2 C86 98.50(19) . . ?
O1 Rb2 C90 137.03(18) . . ?
O1 Rb2 C111 141.07(19) . . ?
O3 Rb2 O13 109.88(15) . . ?
O3 Rb2 O17 105.61(15) . . ?
O3 Rb2 C26 138.89(13) . . ?
O3 Rb2 C59 94.64(13) . . ?
O3 Rb2 C76 90.83(13) . . ?
O3 Rb2 C86 116.90(13) . . ?
O3 Rb2 C90 108.28(14) . . ?
O3 Rb2 C111 130.94(14) . . ?
O7 Rb2 O1 114.61(18) . . ?
O7 Rb2 O3 58.61(14) . . ?
O7 Rb2 O11 110.82(12) . . ?
O7 Rb2 O13 57.27(13) . . ?
O7 Rb2 O17 136.70(14) . . ?
O7 Rb2 C26 115.91(11) . . ?
O7 Rb2 C59 99.48(12) . . ?
O7 Rb2 C76 77.20(12) . . ?
O7 Rb2 C86 120.15(12) . . ?
O7 Rb2 C90 74.77(11) . . ?
O7 Rb2 C111 91.80(11) . . ?
O11 Rb2 O3 144.33(15) . . ?
O11 Rb2 O13 54.11(12) . . ?
O11 Rb2 O17 56.43(13) . . ?
O11 Rb2 C26 76.75(10) . . ?
O11 Rb2 C59 121.02(10) . . ?
O11 Rb2 C76 121.55(11) . . ?
O11 Rb2 C86 98.03(10) . . ?
O11 Rb2 C90 99.91(11) . . ?
O11 Rb2 C111 79.72(11) . . ?
O13 Rb2 C26 93.65(10) . . ?
O13 Rb2 C59 120.55(9) . . ?
O13 Rb2 C76 100.06(9) . . ?
O13 Rb2 C86 117.41(9) . . ?
O13 Rb2 C90 79.26(9) . . ?
O13 Rb2 C111 75.57(9) . . ?
O17 Rb2 O13 101.76(12) . . ?
O17 Rb2 C26 101.71(11) . . ?
O17 Rb2 C59 122.95(11) . . ?
O17 Rb2 C76 146.07(11) . . ?
O17 Rb2 C86 103.06(11) . . ?
O17 Rb2 C90 143.45(11) . . ?
O17 Rb2 C111 121.32(11) . . ?
C26 Rb2 C76 51.07(6) . . ?
C26 Rb2 C90 42.29(5) . . ?
C26 Rb2 C111 24.64(5) . . ?
C59 Rb2 C26 44.36(6) . . ?
C59 Rb2 C76 24.12(5) . . ?
C59 Rb2 C90 41.37(5) . . ?
C59 Rb2 C111 49.13(6) . . ?
C76 Rb2 C90 23.57(5) . . ?
C86 Rb2 C26 25.22(5) . . ?
C86 Rb2 C59 25.13(6) . . ?
C86 Rb2 C76 43.34(6) . . ?
C86 Rb2 C90 48.64(5) . . ?
C86 Rb2 C111 42.57(5) . . ?
C111 Rb2 C76 41.84(6) . . ?
C111 Rb2 C90 22.81(6) . . ?
C9 O1 Rb2 119.5(5) . . ?
C9 O1 C20 113.6(5) . . ?
C20 O1 Rb2 121.0(4) . . ?
C172 O3 Rb2 103.6(4) . . ?
C172 O3 C177 113.0(5) . . ?
C177 O3 Rb2 103.9(4) . . ?
C28 O4 Rb1 120.66(14) . . ?
C28 O4 C121 113.77(19) . . ?
C121 O4 Rb1 120.00(14) . . ?
C92 O6 Rb1 119.35(14) . . ?
C92 O6 C142 111.85(18) . . ?
C142 O6 Rb1 122.15(15) . . ?
C40 O7 Rb2 121.7(4) . . ?
C40 O7 C184 114.0(5) . . ?
C184 O7 Rb2 118.7(3) . . ?
C8 O8 Rb1 107.66(13) . . ?
C96 O8 Rb1 107.15(12) . . ?
C96 O8 C8 112.4(2) . . ?
C13 O10 Rb1 110.15(13) . . ?
C13 O10 C100 111.66(19) . . ?
C100 O10 Rb1 104.31(14) . . ?
C25 O11 Rb2 124.7(4) . . ?
C25 O11 C163 111.3(4) . . ?
C163 O11 Rb2 119.6(3) . . ?
C7 O12 Rb1 101.48(14) . . ?
C7 O12 C115 112.45(19) . . ?
C115 O12 Rb1 102.14(13) . . ?
C112 O13 Rb2 104.9(3) . . ?
C112 O13 C160 112.0(4) . . ?
C160 O13 Rb2 105.5(3) . . ?
C102 O14 Rb1 118.65(14) . . ?
C102 O14 C104 113.37(19) . . ?
C104 O14 Rb1 122.39(15) . . ?
C21 O17 Rb2 105.7(4) . . ?
C179 O17 Rb2 103.6(4) . . ?
C179 O17 C21 110.2(4) . . ?
C94 C1 H1 119.6 . . ?
C106 C1 H1 119.6 . . ?
C106 C1 C94 120.8(7) . . ?
C16 C2 C70 118.6(2) . . ?
C117 C2 C16 119.0(2) . . ?
C117 C2 C70 122.2(2) . . ?
C73 C3 C167 123.3(7) . . ?
C94 C3 C73 114.9(7) . . ?
C94 C3 C167 119.0(9) . . ?
C17 C4 Rb2 100.25(12) . . ?
C17 C4 Rb2X 102.9(2) . . ?
C36 C4 Rb2 96.50(12) . . ?
C36 C4 C17 139.5(2) . . ?
C36 C4 Rb2X 88.4(3) . . ?
C86 C4 Rb2 56.18(10) . . ?
C86 C4 C17 115.2(2) . . ?
C86 C4 C36 104.78(19) . . ?
C86 C4 Rb2X 64.1(3) . . ?
C53 C5 C67 118.4(2) . . ?
C123 C5 C53 119.4(2) . . ?
C123 C5 C67 122.1(2) . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C113 C6 H6A 109.5 . . ?
C113 C6 H6B 109.5 . . ?
C113 C6 H6C 109.5 . . ?
Rb1 C7 H7A 163.9 . . ?
Rb1 C7 H7B 74.1 . . ?
O12 C7 Rb1 55.65(12) . . ?
O12 C7 H7A 109.9 . . ?
O12 C7 H7B 109.9 . . ?
O12 C7 C102 109.1(2) . . ?
H7A C7 H7B 108.3 . . ?
C102 C7 Rb1 83.33(15) . . ?
C102 C7 H7A 109.9 . . ?
C102 C7 H7B 109.9 . . ?
Rb1 C8 H8A 160.0 . . ?
Rb1 C8 H8B 78.7 . . ?
O8 C8 Rb1 50.66(10) . . ?
O8 C8 H8A 109.9 . . ?
O8 C8 H8B 109.9 . . ?
O8 C8 C121 109.0(2) . . ?
H8A C8 H8B 108.3 . . ?
C121 C8 Rb1 84.02(13) . . ?
C121 C8 H8A 109.9 . . ?
C121 C8 H8B 109.9 . . ?
O1 C9 H9A 109.9 . . ?
O1 C9 H9B 109.9 . . ?
O1 C9 C177 109.1(6) . . ?
H9A C9 H9B 108.3 . . ?
C177 C9 H9A 109.9 . . ?
C177 C9 H9B 109.9 . . ?
C11 C10 C156 116.9(7) . . ?
C11 C10 C170 122.9(4) . . ?
C117 C10 C11 117.0(2) . . ?
C117 C10 C156 125.3(7) . . ?
C117 C10 C170 120.1(4) . . ?
C10 C11 H11 118.2 . . ?
C78 C11 C10 123.5(3) . . ?
C78 C11 H11 118.2 . . ?
C73 C12 H12 119.9 . . ?
C73 C12 C106 120.1(5) . . ?
C106 C12 H12 119.9 . . ?
O10 C13 H13A 110.0 . . ?
O10 C13 H13B 110.0 . . ?
O10 C13 C142 108.7(2) . . ?
H13A C13 H13B 108.3 . . ?
C142 C13 H13A 110.0 . . ?
C142 C13 H13B 110.0 . . ?
C63 C14 H14 118.8 . . ?
C119 C14 H14 118.8 . . ?
C119 C14 C63 122.5(2) . . ?
C145 C15 C119 109.8(2) . . ?
C145 C15 C149 107.6(3) . . ?
C145 C15 C169 109.0(3) . . ?
C149 C15 C119 112.5(3) . . ?
C169 C15 C119 109.0(2) . . ?
C169 C15 C149 108.9(3) . . ?
C2 C16 C57 120.4(2) . . ?
C78 C16 C2 118.8(2) . . ?
C78 C16 C57 120.7(2) . . ?
C4 C17 H17 119.0 . . ?
C34 C17 C4 122.1(2) . . ?
C34 C17 H17 119.0 . . ?
C67 C18 H18 118.3 . . ?
C125 C18 H18 118.3 . . ?
C125 C18 C67 123.4(2) . . ?
C30 C19 H19 119.1 . . ?
C61 C19 H19 119.1 . . ?
C61 C19 C30 121.8(2) . . ?
O1 C20 H20A 109.8 . . ?
O1 C20 H20B 109.8 . . ?
O1 C20 C21 109.5(6) . . ?
H20A C20 H20B 108.2 . . ?
C21 C20 H20A 109.8 . . ?
C21 C20 H20B 109.8 . . ?
O17 C21 C20 109.6(5) . . ?
O17 C21 H21A 109.7 . . ?
O17 C21 H21B 109.7 . . ?
C20 C21 H21A 109.7 . . ?
C20 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C165 C22 C129 113.6(6) . . ?
C185 C22 C129 128.2(6) . . ?
C185 C22 C165 118.1(5) . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C154 C23 H23A 109.5 . . ?
C154 C23 H23B 109.5 . . ?
C154 C23 H23C 109.5 . . ?
C34 C24 C51 139.8(2) . . ?
C59 C24 C34 115.6(2) . . ?
C59 C24 C51 104.60(19) . . ?
O11 C25 H25A 110.3 . . ?
O11 C25 H25B 110.3 . . ?
O11 C25 C160 107.3(4) . . ?
H25A C25 H25B 108.5 . . ?
C160 C25 H25A 110.3 . . ?
C160 C25 H25B 110.3 . . ?
Rb1 C26 Rb2 135.22(8) . . ?
Rb1 C26 Rb2X 145.7(4) . . ?
C49 C26 Rb1 118.07(13) . . ?
C49 C26 Rb2 103.31(12) . . ?
C49 C26 C111 140.0(2) . . ?
C49 C26 Rb2X 92.2(4) . . ?
C86 C26 Rb1 81.68(12) . . ?
C86 C26 Rb2 71.57(11) . . ?
C86 C26 C49 104.57(18) . . ?
C86 C26 C111 114.8(2) . . ?
C86 C26 Rb2X 74.9(2) . . ?
C111 C26 Rb1 76.03(11) . . ?
C111 C26 Rb2 83.36(12) . . ?
C111 C26 Rb2X 91.3(3) . . ?
C71 C27 H27 119.3 . . ?
C158 C27 H27 119.3 . . ?
C158 C27 C71 121.4(5) . . ?
O4 C28 H28A 110.0 . . ?
O4 C28 H28B 110.0 . . ?
O4 C28 C115 108.4(2) . . ?
H28A C28 H28B 108.4 . . ?
C115 C28 H28A 110.0 . . ?
C115 C28 H28B 110.0 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C154 C29 H29A 109.5 . . ?
C154 C29 H29B 109.5 . . ?
C154 C29 H29C 109.5 . . ?
C19 C30 C32 121.0(2) . . ?
C19 C30 C67 117.8(2) . . ?
C67 C30 C32 120.9(2) . . ?
C41 C32 C30 117.5(2) . . ?
C41 C32 C49 118.77(19) . . ?
C49 C32 C30 123.7(2) . . ?
C17 C34 C24 121.7(2) . . ?
C17 C34 H34 119.2 . . ?
C24 C34 H34 119.2 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C129 C35 H35A 109.5 . . ?
C129 C35 H35B 109.5 . . ?
C129 C35 H35C 109.5 . . ?
C4 C36 C49 108.49(19) . . ?
C38 C36 C4 132.0(2) . . ?
C38 C36 C49 119.3(2) . . ?
C36 C38 C45 123.6(2) . . ?
C57 C38 C36 118.6(2) . . ?
C57 C38 C45 117.8(2) . . ?
O7 C40 H40A 109.9 . . ?
O7 C40 H40B 109.9 . . ?
O7 C40 C112 109.1(5) . . ?
H40A C40 H40B 108.3 . . ?
C112 C40 H40A 109.9 . . ?
C112 C40 H40B 109.9 . . ?
C32 C41 C53 119.9(2) . . ?
C32 C41 C57 120.6(2) . . ?
C57 C41 C53 119.5(2) . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C79 C42 H42A 109.5 . . ?
C79 C42 H42B 109.5 . . ?
C79 C42 H42C 109.5 . . ?
C47 C45 C38 121.5(2) . . ?
C47 C45 C70 117.5(2) . . ?
C70 C45 C38 120.6(2) . . ?
C45 C47 H47 118.9 . . ?
C65 C47 C45 122.1(2) . . ?
C65 C47 H47 118.9 . . ?
C26 C49 C36 107.71(19) . . ?
C26 C49 Rb2X 64.8(3) . . ?
C32 C49 C26 133.1(2) . . ?
C32 C49 C36 118.8(2) . . ?
C32 C49 Rb2X 111.3(3) . . ?
C36 C49 Rb2X 85.57(19) . . ?
C71 C50 C79 119.5(5) . . ?
C122 C50 C71 117.5(5) . . ?
C122 C50 C79 123.0(5) . . ?
C24 C51 C72 108.2(2) . . ?
C74 C51 C24 132.0(2) . . ?
C74 C51 C72 119.6(2) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C167 C52 H52A 109.5 . . ?
C167 C52 H52B 109.5 . . ?
C167 C52 H52C 109.5 . . ?
C5 C53 C41 120.6(2) . . ?
C63 C53 C5 118.7(2) . . ?
C63 C53 C41 120.6(2) . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C79 C54 H54A 109.5 . . ?
C79 C54 H54B 109.5 . . ?
C79 C54 H54C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C132 C55 H55A 109.5 . . ?
C132 C55 H55B 109.5 . . ?
C132 C55 H55C 109.5 . . ?
C38 C57 C16 119.8(2) . . ?
C38 C57 C41 120.4(2) . . ?
C41 C57 C16 119.8(2) . . ?
Rb1 C59 Rb2X 127.16(19) . . ?
Rb2 C59 Rb1 130.07(7) . . ?
C24 C59 Rb1 123.13(13) . . ?
C24 C59 Rb2 106.43(13) . . ?
C24 C59 C76 114.2(2) . . ?
C24 C59 Rb2X 107.47(19) . . ?
C76 C59 Rb1 77.47(12) . . ?
C76 C59 Rb2 88.43(12) . . ?
C76 C59 Rb2X 96.2(3) . . ?
C86 C59 Rb1 73.30(12) . . ?
C86 C59 Rb2 75.42(11) . . ?
C86 C59 C24 122.8(2) . . ?
C86 C59 C76 123.0(2) . . ?
C86 C59 Rb2X 66.9(3) . . ?
C19 C61 H61 119.3 . . ?
C19 C61 C125 121.3(2) . . ?
C125 C61 H61 119.3 . . ?
C14 C63 C53 118.8(2) . . ?
C14 C63 C78 121.5(2) . . ?
C53 C63 C78 119.7(2) . . ?
C47 C65 H65 119.5 . . ?
C47 C65 C98 121.0(2) . . ?
C98 C65 H65 119.5 . . ?
C18 C67 C5 121.9(2) . . ?
C30 C67 C5 119.3(2) . . ?
C30 C67 C18 118.7(2) . . ?
C122 C69 H69 119.2 . . ?
C158 C69 H69 119.2 . . ?
C158 C69 C122 121.6(4) . . ?
C45 C70 C2 119.6(2) . . ?
C45 C70 C88 118.7(2) . . ?
C88 C70 C2 121.5(2) . . ?
C27 C71 H71 119.7 . . ?
C50 C71 C27 120.7(5) . . ?
C50 C71 H71 119.7 . . ?
C76 C72 C51 108.46(19) . . ?
C109 C72 C51 119.4(2) . . ?
C109 C72 C76 132.0(2) . . ?
C3 C73 H73 118.9 . . ?
C12 C73 C3 122.2(5) . . ?
C12 C73 H73 118.9 . . ?
C51 C74 C106 118.4(6) . . ?
C51 C74 C58 125.6(6) . . ?
C128 C74 C51 119.6(2) . . ?
C128 C74 C106 122.0(6) . . ?
C128 C74 C58 114.2(6) . . ?
C118 C75 H75 119.8 . . ?
C126 C75 H75 119.8 . . ?
C126 C75 C118 120.4(6) . . ?
Rb1 C76 Rb2 122.02(7) . . ?
C59 C76 Rb1 78.98(12) . . ?
C59 C76 Rb2 67.45(11) . . ?
C59 C76 C72 104.4(2) . . ?
C59 C76 C90 115.1(2) . . ?
C72 C76 Rb1 119.26(14) . . ?
C72 C76 Rb2 114.23(14) . . ?
C72 C76 C90 140.5(2) . . ?
C90 C76 Rb1 71.71(12) . . ?
C90 C76 Rb2 81.40(12) . . ?
C116 C77 H77 118.1 . . ?
C118 C77 H77 118.1 . . ?
C118 C77 C116 123.8(7) . . ?
C11 C78 C16 118.5(2) . . ?
C11 C78 C63 122.4(2) . . ?
C16 C78 C63 119.0(2) . . ?
C42 C79 C50 111.7(5) . . ?
C42 C79 C54 121.0(7) . . ?
C42 C79 C80 110.0(7) . . ?
C50 C79 C54 110.6(6) . . ?
C50 C79 C80 106.6(5) . . ?
C80 C79 C54 94.9(7) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C132 C81 H81A 109.5 . . ?
C132 C81 H81B 109.5 . . ?
C132 C81 H81C 109.5 . . ?
C151 C83 C109 118.8(6) . . ?
C175 C83 C109 124.8(7) . . ?
C175 C83 C151 116.4(4) . . ?
Rb2 C86 Rb1 137.19(7) . . ?
C4 C86 Rb1 120.14(13) . . ?
C4 C86 Rb2 102.06(12) . . ?
C4 C86 C26 114.4(2) . . ?
C4 C86 Rb2X 93.1(3) . . ?
C26 C86 Rb1 73.65(11) . . ?
C26 C86 Rb2 83.22(12) . . ?
C26 C86 Rb2X 80.4(2) . . ?
C59 C86 Rb1 83.45(12) . . ?
C59 C86 Rb2 79.45(12) . . ?
C59 C86 C4 122.5(2) . . ?
C59 C86 C26 122.7(2) . . ?
C59 C86 Rb2X 90.2(4) . . ?
Rb2X C86 Rb1 143.9(2) . . ?
C70 C88 H88 118.1 . . ?
C98 C88 C70 123.7(2) . . ?
C98 C88 H88 118.1 . . ?
Rb1 C90 Rb2 124.30(7) . . ?
Rb1 C90 H90 112.5 . . ?
Rb2 C90 H90 122.9 . . ?
C76 C90 Rb1 83.96(12) . . ?
C76 C90 Rb2 75.03(12) . . ?
C76 C90 H90 119.0 . . ?
C111 C90 Rb1 74.58(12) . . ?
C111 C90 Rb2 74.48(12) . . ?
C111 C90 C76 122.1(2) . . ?
C111 C90 H90 119.0 . . ?
O6 C92 H92A 110.0 . . ?
O6 C92 H92B 110.0 . . ?
O6 C92 C96 108.58(19) . . ?
H92A C92 H92B 108.4 . . ?
C96 C92 H92A 110.0 . . ?
C96 C92 H92B 110.0 . . ?
C1 C94 C3 123.1(8) . . ?
C1 C94 H94 118.4 . . ?
C3 C94 H94 118.4 . . ?
Rb1 C96 H96A 76.2 . . ?
Rb1 C96 H96B 159.5 . . ?
O8 C96 Rb1 51.12(10) . . ?
O8 C96 C92 108.7(2) . . ?
O8 C96 H96A 110.0 . . ?
O8 C96 H96B 110.0 . . ?
C92 C96 Rb1 86.08(14) . . ?
C92 C96 H96A 110.0 . . ?
C92 C96 H96B 110.0 . . ?
H96A C96 H96B 108.3 . . ?
C65 C98 C113 119.8(2) . . ?
C88 C98 C65 116.8(2) . . ?
C88 C98 C113 123.3(2) . . ?
Rb1 C100 H10A 76.0 . . ?
Rb1 C100 H10B 162.8 . . ?
O10 C100 Rb1 53.75(11) . . ?
O10 C100 H10A 110.1 . . ?
O10 C100 H10B 110.1 . . ?
O10 C100 C104 108.2(2) . . ?
H10A C100 H10B 108.4 . . ?
C104 C100 Rb1 82.87(14) . . ?
C104 C100 H10A 110.1 . . ?
C104 C100 H10B 110.1 . . ?
Rb1 C102 H10C 143.0 . . ?
Rb1 C102 H10D 105.0 . . ?
O14 C102 C7 110.2(2) . . ?
O14 C102 H10C 109.6 . . ?
O14 C102 H10D 109.6 . . ?
C7 C102 Rb1 73.24(14) . . ?
C7 C102 H10C 109.6 . . ?
C7 C102 H10D 109.6 . . ?
H10C C102 H10D 108.1 . . ?
O14 C104 C100 109.9(2) . . ?
O14 C104 H10E 109.7 . . ?
O14 C104 H10F 109.7 . . ?
C100 C104 H10E 109.7 . . ?
C100 C104 H10F 109.7 . . ?
H10E C104 H10F 108.2 . . ?
C1 C106 C12 118.6(6) . . ?
C1 C106 C74 123.1(8) . . ?
C12 C106 C74 117.3(7) . . ?
C72 C109 C83 119.3(6) . . ?
C72 C109 C161 119.8(13) . . ?
C127 C109 C72 119.4(2) . . ?
C127 C109 C83 121.2(6) . . ?
C127 C109 C161 120.3(13) . . ?
H11C C110 H11D 109.5 . . ?
H11C C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
C154 C110 H11C 109.5 . . ?
C154 C110 H11D 109.5 . . ?
C154 C110 H11E 109.5 . . ?
Rb1 C111 Rb2 130.49(7) . . ?
Rb1 C111 H111 112.0 . . ?
Rb1 C111 Rb2X 131.91(15) . . ?
Rb2 C111 H111 116.8 . . ?
C26 C111 Rb1 78.19(11) . . ?
C26 C111 Rb2 72.01(11) . . ?
C26 C111 H111 118.9 . . ?
C26 C111 Rb2X 65.4(3) . . ?
C90 C111 Rb1 80.95(12) . . ?
C90 C111 Rb2 82.71(13) . . ?
C90 C111 C26 122.3(2) . . ?
C90 C111 H111 118.9 . . ?
C90 C111 Rb2X 92.5(4) . . ?
Rb2 C112 H11F 77.8 . . ?
Rb2 C112 H11G 163.2 . . ?
O13 C112 Rb2 53.6(2) . . ?
O13 C112 C40 108.6(5) . . ?
O13 C112 H11F 110.0 . . ?
O13 C112 H11G 110.0 . . ?
C40 C112 Rb2 81.4(3) . . ?
C40 C112 H11F 110.0 . . ?
C40 C112 H11G 110.0 . . ?
H11F C112 H11G 108.3 . . ?
C98 C113 C6 112.1(2) . . ?
C98 C113 C147 108.7(2) . . ?
C140 C113 C6 107.9(2) . . ?
C140 C113 C98 109.8(2) . . ?
C140 C113 C147 110.3(3) . . ?
C147 C113 C6 107.9(2) . . ?
H11H C114 H11I 109.5 . . ?
H11H C114 H11J 109.5 . . ?
H11I C114 H11J 109.5 . . ?
C156 C114 H11H 109.5 . . ?
C156 C114 H11I 109.5 . . ?
C156 C114 H11J 109.5 . . ?
Rb1 C115 H11A 72.2 . . ?
Rb1 C115 H11B 162.0 . . ?
O12 C115 Rb1 55.11(11) . . ?
O12 C115 C28 109.02(19) . . ?
O12 C115 H11A 109.9 . . ?
O12 C115 H11B 109.9 . . ?
C28 C115 Rb1 86.09(14) . . ?
C28 C115 H11A 109.9 . . ?
C28 C115 H11B 109.9 . . ?
H11A C115 H11B 108.3 . . ?
C77 C116 H116 119.7 . . ?
C152 C116 C77 120.7(6) . . ?
C152 C116 H116 119.7 . . ?
C2 C117 H117 118.5 . . ?
C10 C117 C2 123.1(3) . . ?
C10 C117 H117 118.5 . . ?
C75 C118 C132 126.4(7) . . ?
C77 C118 C75 116.3(6) . . ?
C77 C118 C132 117.3(8) . . ?
C14 C119 C15 122.6(2) . . ?
C123 C119 C14 117.9(2) . . ?
C123 C119 C15 119.5(3) . . ?
H12C C120 H12D 109.5 . . ?
H12C C120 H12E 109.5 . . ?
H12D C120 H12E 109.5 . . ?
C156 C120 H12C 109.5 . . ?
C156 C120 H12D 109.5 . . ?
C156 C120 H12E 109.5 . . ?
O4 C121 C8 108.37(19) . . ?
O4 C121 H12A 110.0 . . ?
O4 C121 H12B 110.0 . . ?
C8 C121 H12A 110.0 . . ?
C8 C121 H12B 110.0 . . ?
H12A C121 H12B 108.4 . . ?
C50 C122 C69 121.2(4) . . ?
C50 C122 H122 119.4 . . ?
C69 C122 H122 119.4 . . ?
C5 C123 H123 118.8 . . ?
C119 C123 C5 122.4(2) . . ?
C119 C123 H123 118.8 . . ?
H12F C124 H12G 109.5 . . ?
H12F C124 H12H 109.5 . . ?
H12G C124 H12H 109.5 . . ?
C167 C124 H12F 109.5 . . ?
C167 C124 H12G 109.5 . . ?
C167 C124 H12H 109.5 . . ?
C18 C125 C61 116.9(2) . . ?
C18 C125 C154 115.5(13) . . ?
C18 C125 C108 120.9(3) . . ?
C61 C125 C154 127.4(13) . . ?
C61 C125 C108 122.1(3) . . ?
C75 C126 H126 121.2 . . ?
C152 C126 C75 117.7(6) . . ?
C152 C126 H126 121.2 . . ?
C109 C127 C128 121.0(2) . . ?
C109 C127 C152 120.6(2) . . ?
C128 C127 C152 118.4(3) . . ?
C74 C128 C127 120.8(3) . . ?
C74 C128 C158 120.0(3) . . ?
C74 C128 C136 121.9(5) . . ?
C127 C128 C158 119.1(3) . . ?
C127 C128 C136 114.7(4) . . ?
C22 C129 C134 105.5(7) . . ?
C35 C129 C22 109.0(7) . . ?
C35 C129 C133 119.2(7) . . ?
C35 C129 C134 106.9(7) . . ?
C133 C129 C22 109.7(7) . . ?
C133 C129 C134 105.6(7) . . ?
H13C C130 H13D 109.5 . . ?
H13C C130 H13E 109.5 . . ?
H13D C130 H13E 109.5 . . ?
C167 C130 H13C 109.5 . . ?
C167 C130 H13D 109.5 . . ?
C167 C130 H13E 109.5 . . ?
H13F C131 H13G 109.5 . . ?
H13F C131 H13H 109.5 . . ?
H13G C131 H13H 109.5 . . ?
C156 C131 H13F 109.5 . . ?
C156 C131 H13G 109.5 . . ?
C156 C131 H13H 109.5 . . ?
C55 C132 C118 109.3(7) . . ?
C81 C132 C55 108.9(9) . . ?
C81 C132 C118 112.7(7) . . ?
C81 C132 C135 105.8(8) . . ?
C135 C132 C55 110.6(9) . . ?
C135 C132 C118 109.5(8) . . ?
C129 C133 H13I 109.5 . . ?
C129 C133 H13J 109.5 . . ?
C129 C133 H13K 109.5 . . ?
H13I C133 H13J 109.5 . . ?
H13I C133 H13K 109.5 . . ?
H13J C133 H13K 109.5 . . ?
C129 C134 H13L 109.5 . . ?
C129 C134 H13M 109.5 . . ?
C129 C134 H13N 109.5 . . ?
H13L C134 H13M 109.5 . . ?
H13L C134 H13N 109.5 . . ?
H13M C134 H13N 109.5 . . ?
C132 C135 H13O 109.5 . . ?
C132 C135 H13P 109.5 . . ?
C132 C135 H13Q 109.5 . . ?
H13O C135 H13P 109.5 . . ?
H13O C135 H13Q 109.5 . . ?
H13P C135 H13Q 109.5 . . ?
C113 C140 H14A 109.5 . . ?
C113 C140 H14B 109.5 . . ?
C113 C140 H14C 109.5 . . ?
H14A C140 H14B 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
O6 C142 C13 109.72(19) . . ?
O6 C142 H14D 109.7 . . ?
O6 C142 H14E 109.7 . . ?
C13 C142 H14D 109.7 . . ?
C13 C142 H14E 109.7 . . ?
H14D C142 H14E 108.2 . . ?
C15 C145 H14F 109.5 . . ?
C15 C145 H14G 109.5 . . ?
C15 C145 H14H 109.5 . . ?
H14F C145 H14G 109.5 . . ?
H14F C145 H14H 109.5 . . ?
H14G C145 H14H 109.5 . . ?
C113 C147 H14I 109.5 . . ?
C113 C147 H14J 109.5 . . ?
C113 C147 H14K 109.5 . . ?
H14I C147 H14J 109.5 . . ?
H14I C147 H14K 109.5 . . ?
H14J C147 H14K 109.5 . . ?
C15 C149 H14L 109.5 . . ?
C15 C149 H14M 109.5 . . ?
C15 C149 H14N 109.5 . . ?
H14L C149 H14M 109.5 . . ?
H14L C149 H14N 109.5 . . ?
H14M C149 H14N 109.5 . . ?
C83 C151 H151 119.4 . . ?
C165 C151 C83 121.2(4) . . ?
C165 C151 H151 119.4 . . ?
C116 C152 C127 117.0(4) . . ?
C126 C152 C116 120.6(4) . . ?
C126 C152 C127 122.2(4) . . ?
C127 C152 C91 117.5(5) . . ?
C93 C152 C127 132.7(6) . . ?
C93 C152 C91 109.5(6) . . ?
C23 C154 C29 109(2) . . ?
C110 C154 C23 112(2) . . ?
C110 C154 C29 110(2) . . ?
C110 C154 C125 108.2(19) . . ?
C125 C154 C23 102.9(19) . . ?
C125 C154 C29 115(2) . . ?
C10 C156 C131 106.8(11) . . ?
C114 C156 C10 105.3(11) . . ?
C114 C156 C120 110.7(14) . . ?
C114 C156 C131 107.1(14) . . ?
C120 C156 C10 116.8(12) . . ?
C120 C156 C131 109.7(13) . . ?
C27 C158 C128 117.5(4) . . ?
C69 C158 C27 117.6(4) . . ?
C69 C158 C128 124.4(4) . . ?
Rb2 C160 H16A 160.4 . . ?
Rb2 C160 H16B 74.3 . . ?
O13 C160 Rb2 52.8(2) . . ?
O13 C160 C25 109.1(4) . . ?
O13 C160 H16A 109.9 . . ?
O13 C160 H16B 109.9 . . ?
C25 C160 Rb2 86.5(3) . . ?
C25 C160 H16A 109.9 . . ?
C25 C160 H16B 109.9 . . ?
H16A C160 H16B 108.3 . . ?
O11 C163 H16C 109.9 . . ?
O11 C163 H16D 109.9 . . ?
O11 C163 C179 109.0(5) . . ?
H16C C163 H16D 108.3 . . ?
C179 C163 H16C 109.9 . . ?
C179 C163 H16D 109.9 . . ?
C22 C165 H165 119.7 . . ?
C151 C165 C22 120.6(4) . . ?
C151 C165 H165 119.7 . . ?
C52 C167 C3 103.6(8) . . ?
C52 C167 C124 102.7(8) . . ?
C52 C167 C130 104.9(7) . . ?
C124 C167 C3 121.2(8) . . ?
C124 C167 C130 103.2(7) . . ?
C130 C167 C3 119.0(8) . . ?
C15 C169 H16E 109.5 . . ?
C15 C169 H16F 109.5 . . ?
C15 C169 H16G 109.5 . . ?
H16E C169 H16F 109.5 . . ?
H16E C169 H16G 109.5 . . ?
H16F C169 H16G 109.5 . . ?
Rb2 C172 H17A 162.2 . . ?
Rb2 C172 H17B 75.0 . . ?
O3 C172 Rb2 53.7(3) . . ?
O3 C172 H17A 110.0 . . ?
O3 C172 H17B 110.0 . . ?
O3 C172 C184 108.2(5) . . ?
H17A C172 H17B 108.4 . . ?
C184 C172 Rb2 84.1(4) . . ?
C184 C172 H17A 110.0 . . ?
C184 C172 H17B 110.0 . . ?
C83 C175 H175 118.9 . . ?
C83 C175 C185 122.1(4) . . ?
C185 C175 H175 118.9 . . ?
Rb2 C177 H17C 73.4 . . ?
Rb2 C177 H17D 160.8 . . ?
O3 C177 Rb2 53.4(3) . . ?
O3 C177 C9 108.3(6) . . ?
O3 C177 H17C 110.0 . . ?
O3 C177 H17D 110.0 . . ?
C9 C177 Rb2 86.4(4) . . ?
C9 C177 H17C 110.0 . . ?
C9 C177 H17D 110.0 . . ?
H17C C177 H17D 108.4 . . ?
O17 C179 C163 109.5(4) . . ?
O17 C179 H17E 109.8 . . ?
O17 C179 H17F 109.8 . . ?
C163 C179 H17E 109.8 . . ?
C163 C179 H17F 109.8 . . ?
H17E C179 H17F 108.2 . . ?
Rb2 C184 H18A 141.8 . . ?
Rb2 C184 H18B 106.4 . . ?
O7 C184 C172 109.8(5) . . ?
O7 C184 H18A 109.7 . . ?
O7 C184 H18B 109.7 . . ?
C172 C184 Rb2 72.5(4) . . ?
C172 C184 H18A 109.7 . . ?
C172 C184 H18B 109.7 . . ?
H18A C184 H18B 108.2 . . ?
C22 C185 H185 119.3 . . ?
C175 C185 C22 121.3(4) . . ?
C175 C185 H185 119.3 . . ?
C4 Rb2X C49 37.69(10) . . ?
C4 Rb2X C111 60.44(15) . . ?
C26 Rb2X C4 39.56(10) . . ?
C26 Rb2X C49 23.03(9) . . ?
C26 Rb2X C59 41.62(15) . . ?
C26 Rb2X C111 23.21(9) . . ?
C26 Rb2X O5 102.1(5) . . ?
C26 Rb2X O9 121.0(6) . . ?
C59 Rb2X C4 39.82(11) . . ?
C59 Rb2X C49 59.48(14) . . ?
C59 Rb2X C111 45.13(17) . . ?
C59 Rb2X O5 79.4(5) . . ?
C86 Rb2X C4 22.78(8) . . ?
C86 Rb2X C26 24.72(8) . . ?
C86 Rb2X C49 37.34(11) . . ?
C86 Rb2X C59 22.92(11) . . ?
C86 Rb2X C111 40.16(13) . . ?
C86 Rb2X O5 100.0(6) . . ?
C86 Rb2X O9 101.3(5) . . ?
C86 Rb2X O18 111.2(5) . . ?
C111 Rb2X C49 43.33(10) . . ?
O2 Rb2X C4 83.7(5) . . ?
O2 Rb2X C26 122.6(5) . . ?
O2 Rb2X C49 116.7(6) . . ?
O2 Rb2X C59 93.4(5) . . ?
O2 Rb2X C86 99.5(5) . . ?
O2 Rb2X C111 137.9(6) . . ?
O2 Rb2X O5 100.0(6) . . ?
O2 Rb2X O9 52.7(4) . . ?
O2 Rb2X O18 137.7(6) . . ?
O5 Rb2X C4 119.1(6) . . ?
O5 Rb2X C49 124.5(5) . . ?
O5 Rb2X C111 81.4(4) . . ?
O9 Rb2X C4 104.3(4) . . ?
O9 Rb2X C49 138.5(5) . . ?
O9 Rb2X C59 80.0(5) . . ?
O9 Rb2X C111 112.7(6) . . ?
O9 Rb2X O5 47.5(4) . . ?
O15 Rb2X C4 100.6(6) . . ?
O15 Rb2X C26 118.8(7) . . ?
O15 Rb2X C49 95.8(7) . . ?
O15 Rb2X C59 139.5(6) . . ?
O15 Rb2X C86 121.8(7) . . ?
O15 Rb2X C111 135.2(7) . . ?
O15 Rb2X O2 68.3(5) . . ?
O15 Rb2X O5 137.5(5) . . ?
O15 Rb2X O9 111.3(5) . . ?
O15 Rb2X O16 73.1(7) . . ?
O15 Rb2X O18 114.2(5) . . ?
O16 Rb2X C4 112.3(5) . . ?
O16 Rb2X C26 83.7(4) . . ?
O16 Rb2X C49 75.1(4) . . ?
O16 Rb2X C59 122.5(4) . . ?
O16 Rb2X C86 108.1(4) . . ?
O16 Rb2X C111 77.9(3) . . ?
O16 Rb2X O2 140.4(9) . . ?
O16 Rb2X O5 102.5(5) . . ?
O16 Rb2X O9 141.8(6) . . ?
O16 Rb2X O18 54.7(4) . . ?
O18 Rb2X C4 132.8(4) . . ?
O18 Rb2X C26 94.1(4) . . ?
O18 Rb2X C49 105.2(3) . . ?
O18 Rb2X C59 103.7(5) . . ?
O18 Rb2X C111 72.3(3) . . ?
O18 Rb2X O5 47.7(4) . . ?
O18 Rb2X O9 92.2(6) . . ?
C103 O2 Rb2X 104.7(11) . . ?
C173 O2 Rb2X 133.0(13) . . ?
C173 O2 C103 108.5(12) . . ?
C68 O5 Rb2X 118.2(9) . . ?
C68 O5 C107 110.6(10) . . ?
C107 O5 Rb2X 119.2(8) . . ?
C105 O9 Rb2X 115.5(10) . . ?
C105 O9 C178 116.3(13) . . ?
C178 O9 Rb2X 99.8(10) . . ?
C39 O15 Rb2X 89.6(10) . . ?
C66 O15 Rb2X 105.3(11) . . ?
C66 O15 C39 109.7(11) . . ?
C176 O16 Rb2X 107.0(9) . . ?
C180 O16 Rb2X 138.8(10) . . ?
C180 O16 C176 113.1(10) . . ?
C174 O18 Rb2X 97.4(8) . . ?
C174 O18 C181 113.8(11) . . ?
C181 O18 Rb2X 123.3(9) . . ?
C137 C31 C141 125.5(9) . . ?
C138 C31 C137 117.2(8) . . ?
C138 C31 C141 117.2(9) . . ?
C161 C33 H33 121.4 . . ?
C161 C33 C164 117.2(10) . . ?
C164 C33 H33 121.4 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C148 C37 H37A 109.5 . . ?
C148 C37 H37B 109.5 . . ?
C148 C37 H37C 109.5 . . ?
O15 C39 H39A 109.2 . . ?
O15 C39 H39B 109.2 . . ?
O15 C39 C176 112.2(12) . . ?
H39A C39 H39B 107.9 . . ?
C176 C39 H39A 109.2 . . ?
C176 C39 H39B 109.2 . . ?
C143 C43 H43 120.8 . . ?
C144 C43 H43 120.8 . . ?
C144 C43 C143 118.4(7) . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C157 C44 H44A 109.5 . . ?
C157 C44 H44B 109.5 . . ?
C157 C44 H44C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C170 C46 H46A 109.5 . . ?
C170 C46 H46B 109.5 . . ?
C170 C46 H46C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C108 C48 H48A 109.5 . . ?
C108 C48 H48B 109.5 . . ?
C108 C48 H48C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C141 C56 H56A 109.5 . . ?
C141 C56 H56B 109.5 . . ?
C141 C56 H56C 109.5 . . ?
C143 C58 C74 126.2(7) . . ?
C146 C58 C74 118.2(8) . . ?
C146 C58 C143 115.1(8) . . ?
C153 C60 C155 114.6(12) . . ?
C153 C60 C157 121.7(12) . . ?
C155 C60 C157 118.4(11) . . ?
C161 C62 H62 118.7 . . ?
C161 C62 C162 122.6(10) . . ?
C162 C62 H62 118.7 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C166 C64 H64A 109.5 . . ?
C166 C64 H64B 109.5 . . ?
C166 C64 H64C 109.5 . . ?
O15 C66 H66A 109.7 . . ?
O15 C66 H66B 109.7 . . ?
O15 C66 C103 109.9(13) . . ?
H66A C66 H66B 108.2 . . ?
C103 C66 H66A 109.7 . . ?
C103 C66 H66B 109.7 . . ?
O5 C68 H68A 110.6 . . ?
O5 C68 H68B 110.6 . . ?
O5 C68 C181 105.9(11) . . ?
H68A C68 H68B 108.7 . . ?
C181 C68 H68A 110.6 . . ?
C181 C68 H68B 110.6 . . ?
C136 C82 H82 118.0 . . ?
C136 C82 C137 124.1(8) . . ?
C137 C82 H82 118.0 . . ?
C136 C84 H84 118.1 . . ?
C138 C84 H84 118.1 . . ?
C138 C84 C136 123.9(8) . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C141 C85 H85A 109.5 . . ?
C141 C85 H85B 109.5 . . ?
C141 C85 H85C 109.5 . . ?
C144 C87 H87 120.2 . . ?
C144 C87 C146 119.5(10) . . ?
C146 C87 H87 120.2 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C148 C89 H89A 109.5 . . ?
C148 C89 H89B 109.5 . . ?
C148 C89 H89C 109.5 . . ?
C152 C91 H91 118.7 . . ?
C153 C91 C152 122.7(10) . . ?
C153 C91 H91 118.7 . . ?
C152 C93 H93 117.1 . . ?
C152 C93 C155 125.8(11) . . ?
C155 C93 H93 117.1 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C157 C95 H95A 109.5 . . ?
C157 C95 H95B 109.5 . . ?
C157 C95 H95C 109.5 . . ?
C162 C97 C164 113.9(9) . . ?
C162 C97 C166 113.0(10) . . ?
C164 C97 C166 130.5(11) . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C166 C99 H99A 109.5 . . ?
C166 C99 H99B 109.5 . . ?
C166 C99 H99C 109.5 . . ?
H10G C101 H10H 109.5 . . ?
H10G C101 H10I 109.5 . . ?
H10H C101 H10I 109.5 . . ?
C170 C101 H10G 109.5 . . ?
C170 C101 H10H 109.5 . . ?
C170 C101 H10I 109.5 . . ?
O2 C103 C66 107.1(14) . . ?
O2 C103 H10J 110.3 . . ?
O2 C103 H10K 110.3 . . ?
C66 C103 H10J 110.3 . . ?
C66 C103 H10K 110.3 . . ?
H10J C103 H10K 108.5 . . ?
O9 C105 H10L 110.1 . . ?
O9 C105 H10M 110.1 . . ?
O9 C105 C107 108.2(12) . . ?
H10L C105 H10M 108.4 . . ?
C107 C105 H10L 110.1 . . ?
C107 C105 H10M 110.1 . . ?
O5 C107 C105 111.5(13) . . ?
O5 C107 H10N 109.3 . . ?
O5 C107 H10O 109.3 . . ?
C105 C107 H10N 109.3 . . ?
C105 C107 H10O 109.3 . . ?
H10N C107 H10O 108.0 . . ?
C125 C108 C48 109.0(3) . . ?
C125 C108 C182 112.4(3) . . ?
C48 C108 C182 107.1(4) . . ?
C183 C108 C125 109.3(4) . . ?
C183 C108 C48 110.5(4) . . ?
C183 C108 C182 108.5(3) . . ?
C82 C136 C128 124.6(7) . . ?
C82 C136 C84 112.5(8) . . ?
C84 C136 C128 122.9(7) . . ?
C31 C137 C82 120.9(8) . . ?
C31 C137 H137 119.5 . . ?
C82 C137 H137 119.5 . . ?
C31 C138 C84 121.2(9) . . ?
C31 C138 H138 119.4 . . ?
C84 C138 H138 119.4 . . ?
H13R C139 H13S 109.5 . . ?
H13R C139 H13T 109.5 . . ?
H13S C139 H13T 109.5 . . ?
C141 C139 H13R 109.5 . . ?
C141 C139 H13S 109.5 . . ?
C141 C139 H13T 109.5 . . ?
C31 C141 C85 100.5(9) . . ?
C31 C141 C139 103.5(10) . . ?
C56 C141 C31 111.2(10) . . ?
C56 C141 C85 111.8(13) . . ?
C56 C141 C139 133.1(14) . . ?
C85 C141 C139 91.1(11) . . ?
C43 C143 C58 123.5(6) . . ?
C43 C143 H143 118.2 . . ?
C58 C143 H143 118.2 . . ?
C43 C144 C148 118.6(8) . . ?
C87 C144 C43 120.8(8) . . ?
C87 C144 C148 120.0(9) . . ?
C58 C146 C87 122.7(10) . . ?
C58 C146 H146 118.7 . . ?
C87 C146 H146 118.7 . . ?
C37 C148 C144 91.7(8) . . ?
C89 C148 C37 107.8(8) . . ?
C89 C148 C144 108.5(8) . . ?
C150 C148 C37 116.9(9) . . ?
C150 C148 C89 113.4(7) . . ?
C150 C148 C144 116.4(9) . . ?
C148 C150 H15A 109.5 . . ?
C148 C150 H15B 109.5 . . ?
C148 C150 H15C 109.5 . . ?
H15A C150 H15B 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
C60 C153 C91 117.6(11) . . ?
C60 C153 H153 121.2 . . ?
C91 C153 H153 121.2 . . ?
C60 C155 H155 119.4 . . ?
C93 C155 C60 121.1(11) . . ?
C93 C155 H155 119.4 . . ?
C44 C157 C95 104.8(13) . . ?
C60 C157 C44 110.5(12) . . ?
C60 C157 C95 113.6(13) . . ?
C159 C157 C44 118.2(14) . . ?
C159 C157 C60 106.6(11) . . ?
C159 C157 C95 103.2(14) . . ?
C157 C159 H15D 109.5 . . ?
C157 C159 H15E 109.5 . . ?
C157 C159 H15F 109.5 . . ?
H15D C159 H15E 109.5 . . ?
H15D C159 H15F 109.5 . . ?
H15E C159 H15F 109.5 . . ?
C33 C161 C109 120.9(12) . . ?
C62 C161 C109 118.2(10) . . ?
C62 C161 C33 119.1(11) . . ?
C62 C162 H162 118.8 . . ?
C97 C162 C62 122.5(10) . . ?
C97 C162 H162 118.8 . . ?
C33 C164 C97 123.0(9) . . ?
C33 C164 H164 118.5 . . ?
C97 C164 H164 118.5 . . ?
C64 C166 C97 108.0(11) . . ?
C64 C166 C99 115.2(12) . . ?
C64 C166 C168 117.6(13) . . ?
C99 C166 C97 103.6(11) . . ?
C168 C166 C97 114.8(12) . . ?
C168 C166 C99 96.6(13) . . ?
C166 C168 H16H 109.5 . . ?
C166 C168 H16I 109.5 . . ?
C166 C168 H16J 109.5 . . ?
H16H C168 H16I 109.5 . . ?
H16H C168 H16J 109.5 . . ?
H16I C168 H16J 109.5 . . ?
C10 C170 C46 105.1(5) . . ?
C101 C170 C10 110.6(5) . . ?
C101 C170 C46 107.7(7) . . ?
C171 C170 C10 113.5(5) . . ?
C171 C170 C46 113.4(7) . . ?
C171 C170 C101 106.6(5) . . ?
C170 C171 H17G 109.5 . . ?
C170 C171 H17H 109.5 . . ?
C170 C171 H17I 109.5 . . ?
H17G C171 H17H 109.5 . . ?
H17G C171 H17I 109.5 . . ?
H17H C171 H17I 109.5 . . ?
O2 C173 H17J 110.3 . . ?
O2 C173 H17K 110.3 . . ?
O2 C173 C178 106.9(15) . . ?
H17J C173 H17K 108.6 . . ?
C178 C173 H17J 110.3 . . ?
C178 C173 H17K 110.3 . . ?
O18 C174 H17L 109.7 . . ?
O18 C174 H17M 109.7 . . ?
O18 C174 C180 109.8(11) . . ?
H17L C174 H17M 108.2 . . ?
C180 C174 H17L 109.7 . . ?
C180 C174 H17M 109.7 . . ?
O16 C176 C39 106.7(11) . . ?
O16 C176 H17N 110.4 . . ?
O16 C176 H17O 110.4 . . ?
C39 C176 H17N 110.4 . . ?
C39 C176 H17O 110.4 . . ?
H17N C176 H17O 108.6 . . ?
O9 C178 C173 108.8(16) . . ?
O9 C178 H17P 109.9 . . ?
O9 C178 H17Q 109.9 . . ?
C173 C178 H17P 109.9 . . ?
C173 C178 H17Q 109.9 . . ?
H17P C178 H17Q 108.3 . . ?
O16 C180 C174 109.9(11) . . ?
O16 C180 H18C 109.7 . . ?
O16 C180 H18D 109.7 . . ?
C174 C180 H18C 109.7 . . ?
C174 C180 H18D 109.7 . . ?
H18C C180 H18D 108.2 . . ?
O18 C181 C68 109.4(12) . . ?
O18 C181 H18E 109.8 . . ?
O18 C181 H18F 109.8 . . ?
C68 C181 H18E 109.8 . . ?
C68 C181 H18F 109.8 . . ?
H18E C181 H18F 108.2 . . ?
C108 C182 H18G 109.5 . . ?
C108 C182 H18H 109.5 . . ?
C108 C182 H18I 109.5 . . ?
H18G C182 H18H 109.5 . . ?
H18G C182 H18I 109.5 . . ?
H18H C182 H18I 109.5 . . ?
C108 C183 H18J 109.5 . . ?
C108 C183 H18K 109.5 . . ?
C108 C183 H18L 109.5 . . ?
H18J C183 H18K 109.5 . . ?
H18J C183 H18L 109.5 . . ?
H18K C183 H18L 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
Rb1 O4 C28 C115 23.8(2) . . . . ?
Rb1 O4 C121 C8 -32.3(3) . . . . ?
Rb1 O6 C92 C96 28.1(3) . . . . ?
Rb1 O6 C142 C13 -30.5(3) . . . . ?
Rb1 O8 C8 C121 -64.9(2) . . . . ?
Rb1 O8 C96 C92 68.57(19) . . . . ?
Rb1 O10 C13 C142 -62.5(2) . . . . ?
Rb1 O10 C100 C104 66.2(2) . . . . ?
Rb1 O12 C7 C102 -67.30(19) . . . . ?
Rb1 O12 C115 C28 70.83(19) . . . . ?
Rb1 O14 C102 C7 -29.9(3) . . . . ?
Rb1 O14 C104 C100 26.7(3) . . . . ?
Rb1 C7 C102 O14 20.36(18) . . . . ?
Rb1 C26 C111 Rb2 139.94(6) . . . . ?
Rb1 C26 C111 C90 71.21(19) . . . . ?
Rb1 C26 C111 Rb2X 147.8(3) . . . . ?
Rb1 C59 C76 Rb2 -131.74(6) . . . . ?
Rb1 C59 C76 C72 117.65(15) . . . . ?
Rb1 C59 C76 C90 -63.63(16) . . . . ?
Rb1 C59 C86 Rb2 140.58(5) . . . . ?
Rb1 C59 C86 C4 -121.75(19) . . . . ?
Rb1 C59 C86 C26 65.78(17) . . . . ?
Rb1 C59 C86 Rb2X 144.44(19) . . . . ?
Rb1 C76 C90 Rb2 -127.94(5) . . . . ?
Rb1 C76 C90 C111 -67.56(19) . . . . ?
Rb1 C86 C26 Rb2 143.60(6) . . . . ?
Rb1 C86 C26 C49 -116.95(14) . . . . ?
Rb1 C86 C26 C111 70.35(15) . . . . ?
Rb1 C86 C26 Rb2X 154.7(4) . . . . ?
Rb1 C90 C111 Rb2 -133.09(5) . . . . ?
Rb1 C90 C111 C26 -69.78(18) . . . . ?
Rb1 C90 C111 Rb2X -132.08(15) . . . . ?
Rb1 C100 C104 O14 -17.18(17) . . . . ?
Rb2 O1 C9 C177 22.4(9) . . . . ?
Rb2 O1 C20 C21 -31.6(8) . . . . ?
Rb2 O3 C172 C184 -67.9(5) . . . . ?
Rb2 O3 C177 C9 70.9(6) . . . . ?
Rb2 O7 C40 C112 33.2(7) . . . . ?
Rb2 O7 C184 C172 -27.8(6) . . . . ?
Rb2 O11 C25 C160 -18.8(5) . . . . ?
Rb2 O11 C163 C179 28.9(5) . . . . ?
Rb2 O13 C112 C40 63.6(4) . . . . ?
Rb2 O13 C160 C25 -70.0(4) . . . . ?
Rb2 O17 C21 C20 -64.0(5) . . . . ?
Rb2 O17 C179 C163 69.1(5) . . . . ?
Rb2 C4 C86 Rb1 172.58(18) . . . . ?
Rb2 C4 C86 C26 87.96(16) . . . . ?
Rb2 C4 C86 C59 -85.08(19) . . . . ?
Rb2 C26 C111 Rb1 -139.94(6) . . . . ?
Rb2 C26 C111 C90 -68.73(19) . . . . ?
Rb2 C59 C76 Rb1 131.74(6) . . . . ?
Rb2 C59 C76 C72 -110.60(15) . . . . ?
Rb2 C59 C76 C90 68.11(17) . . . . ?
Rb2 C59 C86 Rb1 -140.58(5) . . . . ?
Rb2 C59 C86 C4 97.67(18) . . . . ?
Rb2 C59 C86 C26 -74.80(18) . . . . ?
Rb2 C76 C90 Rb1 127.94(5) . . . . ?
Rb2 C76 C90 C111 60.38(19) . . . . ?
Rb2 C86 C26 Rb1 -143.60(6) . . . . ?
Rb2 C86 C26 C49 99.45(13) . . . . ?
Rb2 C86 C26 C111 -73.25(16) . . . . ?
Rb2 C90 C111 Rb1 133.09(5) . . . . ?
Rb2 C90 C111 C26 63.32(18) . . . . ?
Rb2 C112 C40 O7 -21.3(4) . . . . ?
Rb2 C160 C25 O11 12.1(3) . . . . ?
Rb2 C172 C184 O7 19.0(4) . . . . ?
O1 C9 C177 Rb2 -15.6(7) . . . . ?
O1 C9 C177 O3 -65.1(9) . . . . ?
O1 C20 C21 O17 66.7(8) . . . . ?
O3 C172 C184 Rb2 48.6(4) . . . . ?
O3 C172 C184 O7 67.6(7) . . . . ?
O4 C28 C115 Rb1 -16.17(16) . . . . ?
O4 C28 C115 O12 -67.1(2) . . . . ?
O4 C121 C8 Rb1 21.58(17) . . . . ?
O4 C121 C8 O8 66.3(3) . . . . ?
O6 C92 C96 Rb1 -19.42(18) . . . . ?
O6 C92 C96 O8 -66.0(2) . . . . ?
O10 C13 C142 O6 62.4(3) . . . . ?
O10 C100 C104 O14 -65.2(3) . . . . ?
O11 C163 C179 O17 -69.4(6) . . . . ?
O12 C7 C102 Rb1 50.07(16) . . . . ?
O12 C7 C102 O14 70.4(3) . . . . ?
O13 C112 C40 O7 -68.1(6) . . . . ?
O13 C160 C25 O11 60.7(5) . . . . ?
C1 C94 C3 C73 3.0(17) . . . . ?
C1 C94 C3 C167 -159.0(9) . . . . ?
C1 C106 C12 C73 3.6(14) . . . . ?
C2 C16 C57 C38 6.2(3) . . . . ?
C2 C16 C57 C41 -175.77(19) . . . . ?
C2 C16 C78 C11 0.4(3) . . . . ?
C2 C16 C78 C63 178.94(19) . . . . ?
C2 C70 C88 C98 -173.2(2) . . . . ?
C2 C117 C10 C11 1.2(4) . . . . ?
C2 C117 C10 C156 -168.5(9) . . . . ?
C2 C117 C10 C170 -177.7(4) . . . . ?
C3 C94 C1 C106 1.3(16) . . . . ?
C4 C36 C38 C45 24.3(3) . . . . ?
C4 C36 C38 C57 -157.2(2) . . . . ?
C4 C36 C49 C26 -1.2(2) . . . . ?
C4 C36 C49 C32 172.44(17) . . . . ?
C4 C36 C49 Rb2X 60.6(3) . . . . ?
C4 C86 C26 Rb1 116.20(16) . . . . ?
C4 C86 C26 Rb2 -100.20(16) . . . . ?
C4 C86 C26 C49 -0.8(2) . . . . ?
C4 C86 C26 C111 -173.45(17) . . . . ?
C4 C86 C26 Rb2X -89.1(4) . . . . ?
C5 C53 C63 C14 5.4(3) . . . . ?
C5 C53 C63 C78 -174.86(19) . . . . ?
C5 C67 C18 C125 174.4(2) . . . . ?
C7 O12 C115 Rb1 108.01(18) . . . . ?
C7 O12 C115 C28 178.8(2) . . . . ?
C8 O8 C96 Rb1 118.09(18) . . . . ?
C8 O8 C96 C92 -173.34(18) . . . . ?
C9 O1 C20 C21 175.5(7) . . . . ?
C11 C10 C156 C114 133.8(11) . . . . ?
C11 C10 C156 C120 10.5(17) . . . . ?
C11 C10 C156 C131 -112.6(11) . . . . ?
C11 C10 C170 C46 -70.1(7) . . . . ?
C11 C10 C170 C101 45.8(7) . . . . ?
C11 C10 C170 C171 165.5(5) . . . . ?
C12 C106 C1 C94 -4.6(16) . . . . ?
C13 O10 C100 Rb1 118.94(17) . . . . ?
C13 O10 C100 C104 -174.9(2) . . . . ?
C14 C63 C78 C11 -6.2(3) . . . . ?
C14 C63 C78 C16 175.3(2) . . . . ?
C14 C119 C15 C145 -125.9(3) . . . . ?
C14 C119 C15 C149 -6.1(4) . . . . ?
C14 C119 C15 C169 114.8(3) . . . . ?
C14 C119 C123 C5 2.5(4) . . . . ?
C15 C119 C123 C5 -178.0(2) . . . . ?
C16 C2 C117 C10 -2.5(4) . . . . ?
C16 C78 C11 C10 -1.8(4) . . . . ?
C17 C4 C86 Rb1 -101.96(18) . . . . ?
C17 C4 C86 Rb2 85.46(17) . . . . ?
C17 C4 C86 C26 173.42(17) . . . . ?
C17 C4 C86 C59 0.4(3) . . . . ?
C17 C4 C86 Rb2X 92.6(3) . . . . ?
C17 C34 C24 C51 179.3(2) . . . . ?
C17 C34 C24 C59 -1.1(3) . . . . ?
C18 C67 C5 C53 -164.0(2) . . . . ?
C18 C67 C5 C123 13.3(3) . . . . ?
C18 C125 C154 C23 -125.5(18) . . . . ?
C18 C125 C154 C29 -7(3) . . . . ?
C18 C125 C154 C110 116(2) . . . . ?
C18 C125 C108 C48 -56.7(5) . . . . ?
C18 C125 C108 C182 -175.3(3) . . . . ?
C18 C125 C108 C183 64.2(4) . . . . ?
C19 C30 C32 C41 157.0(2) . . . . ?
C19 C30 C32 C49 -23.3(3) . . . . ?
C19 C30 C67 C5 -172.1(2) . . . . ?
C19 C30 C67 C18 3.9(3) . . . . ?
C19 C61 C125 C18 2.1(4) . . . . ?
C19 C61 C125 C154 175.8(17) . . . . ?
C19 C61 C125 C108 180.0(3) . . . . ?
C20 O1 C9 C177 175.8(7) . . . . ?
C21 O17 C179 C163 -178.2(6) . . . . ?
C24 C34 C17 C4 -1.1(3) . . . . ?
C24 C51 C72 C76 1.1(2) . . . . ?
C24 C51 C72 C109 177.1(2) . . . . ?
C24 C51 C74 C106 10.6(5) . . . . ?
C24 C51 C74 C128 -171.2(2) . . . . ?
C24 C51 C74 C58 -0.9(6) . . . . ?
C24 C59 C76 Rb1 -120.93(16) . . . . ?
C24 C59 C76 Rb2 107.32(17) . . . . ?
C24 C59 C76 C72 -3.3(2) . . . . ?
C24 C59 C76 C90 175.44(18) . . . . ?
C24 C59 C86 Rb1 119.05(19) . . . . ?
C24 C59 C86 Rb2 -100.37(19) . . . . ?
C24 C59 C86 C4 -2.7(3) . . . . ?
C24 C59 C86 C26 -175.17(19) . . . . ?
C24 C59 C86 Rb2X -96.5(3) . . . . ?
C25 O11 C163 C179 -173.3(4) . . . . ?
C27 C71 C50 C79 177.3(5) . . . . ?
C27 C71 C50 C122 -3.0(9) . . . . ?
C27 C158 C69 C122 -2.6(8) . . . . ?
C28 O4 C121 C8 173.8(2) . . . . ?
C30 C19 C61 C125 0.4(4) . . . . ?
C30 C32 C41 C53 17.9(3) . . . . ?
C30 C32 C41 C57 -164.67(18) . . . . ?
C30 C32 C49 C26 -21.2(3) . . . . ?
C30 C32 C49 C36 167.15(18) . . . . ?
C30 C32 C49 Rb2X -96.0(3) . . . . ?
C30 C67 C5 C53 11.9(3) . . . . ?
C30 C67 C5 C123 -170.8(2) . . . . ?
C30 C67 C18 C125 -1.5(4) . . . . ?
C32 C30 C19 C61 -177.4(2) . . . . ?
C32 C30 C67 C5 1.8(3) . . . . ?
C32 C30 C67 C18 177.8(2) . . . . ?
C32 C41 C53 C5 -4.4(3) . . . . ?
C32 C41 C53 C63 171.89(19) . . . . ?
C32 C41 C57 C16 -179.37(18) . . . . ?
C32 C41 C57 C38 -1.4(3) . . . . ?
C32 C49 C26 Rb1 100.6(2) . . . . ?
C32 C49 C26 Rb2 -97.1(2) . . . . ?
C32 C49 C26 C86 -171.2(2) . . . . ?
C32 C49 C26 C111 -1.5(4) . . . . ?
C32 C49 C26 Rb2X -96.2(3) . . . . ?
C34 C17 C4 Rb2 58.7(2) . . . . ?
C34 C17 C4 C36 171.6(2) . . . . ?
C34 C17 C4 C86 1.4(3) . . . . ?
C34 C17 C4 Rb2X 68.6(4) . . . . ?
C34 C24 C51 C72 176.7(2) . . . . ?
C34 C24 C51 C74 -8.5(5) . . . . ?
C34 C24 C59 Rb1 93.69(19) . . . . ?
C34 C24 C59 Rb2 -79.99(18) . . . . ?
C34 C24 C59 C76 -175.79(18) . . . . ?
C34 C24 C59 C86 3.0(3) . . . . ?
C34 C24 C59 Rb2X -70.4(4) . . . . ?
C36 C4 C86 Rb1 84.64(17) . . . . ?
C36 C4 C86 Rb2 -87.94(15) . . . . ?
C36 C4 C86 C26 0.0(2) . . . . ?
C36 C4 C86 C59 -173.02(18) . . . . ?
C36 C4 C86 Rb2X -80.8(3) . . . . ?
C36 C38 C45 C47 22.4(3) . . . . ?
C36 C38 C45 C70 -165.03(19) . . . . ?
C36 C38 C57 C16 162.92(18) . . . . ?
C36 C38 C57 C41 -15.1(3) . . . . ?
C36 C49 C26 Rb1 -87.08(17) . . . . ?
C36 C49 C26 Rb2 75.24(15) . . . . ?
C36 C49 C26 C86 1.2(2) . . . . ?
C36 C49 C26 C111 170.8(2) . . . . ?
C36 C49 C26 Rb2X 76.1(2) . . . . ?
C38 C36 C4 Rb2 118.8(2) . . . . ?
C38 C36 C4 C17 4.7(4) . . . . ?
C38 C36 C4 C86 175.5(2) . . . . ?
C38 C36 C4 Rb2X 112.8(3) . . . . ?
C38 C36 C49 C26 -176.74(17) . . . . ?
C38 C36 C49 C32 -3.1(3) . . . . ?
C38 C36 C49 Rb2X -115.0(4) . . . . ?
C38 C45 C47 C65 176.0(2) . . . . ?
C38 C45 C70 C2 -1.8(3) . . . . ?
C38 C45 C70 C88 -177.12(19) . . . . ?
C40 O7 C184 Rb2 -154.3(6) . . . . ?
C40 O7 C184 C172 177.9(5) . . . . ?
C41 C32 C49 C26 158.6(2) . . . . ?
C41 C32 C49 C36 -13.1(3) . . . . ?
C41 C32 C49 Rb2X 83.7(3) . . . . ?
C41 C53 C5 C67 -10.7(3) . . . . ?
C41 C53 C5 C123 171.9(2) . . . . ?
C41 C53 C63 C14 -171.0(2) . . . . ?
C41 C53 C63 C78 8.7(3) . . . . ?
C45 C38 C57 C16 -18.5(3) . . . . ?
C45 C38 C57 C41 163.55(18) . . . . ?
C45 C47 C65 C98 0.3(3) . . . . ?
C45 C70 C2 C16 -10.6(3) . . . . ?
C45 C70 C2 C117 174.5(2) . . . . ?
C45 C70 C88 C98 2.0(3) . . . . ?
C47 C45 C70 C2 171.04(19) . . . . ?
C47 C45 C70 C88 -4.3(3) . . . . ?
C47 C65 C98 C88 -2.7(3) . . . . ?
C47 C65 C98 C113 179.4(2) . . . . ?
C49 C26 C111 Rb1 117.2(3) . . . . ?
C49 C26 C111 Rb2 -102.8(3) . . . . ?
C49 C26 C111 C90 -171.5(2) . . . . ?
C49 C26 C111 Rb2X -95.0(4) . . . . ?
C49 C32 C41 C53 -161.84(18) . . . . ?
C49 C32 C41 C57 15.6(3) . . . . ?
C49 C36 C4 Rb2 -55.95(14) . . . . ?
C49 C36 C4 C17 -170.1(2) . . . . ?
C49 C36 C4 C86 0.7(2) . . . . ?
C49 C36 C4 Rb2X -61.9(3) . . . . ?
C49 C36 C38 C45 -161.43(18) . . . . ?
C49 C36 C38 C57 17.1(3) . . . . ?
C51 C24 C59 Rb1 -86.61(18) . . . . ?
C51 C24 C59 Rb2 99.71(15) . . . . ?
C51 C24 C59 C76 3.9(2) . . . . ?
C51 C24 C59 C86 -177.31(19) . . . . ?
C51 C24 C59 Rb2X 109.3(3) . . . . ?
C51 C72 C76 Rb1 86.53(18) . . . . ?
C51 C72 C76 Rb2 -70.21(19) . . . . ?
C51 C72 C76 C59 1.2(2) . . . . ?
C51 C72 C76 C90 -176.9(3) . . . . ?
C51 C72 C109 C83 179.3(3) . . . . ?
C51 C72 C109 C127 -4.5(3) . . . . ?
C51 C72 C109 C161 167.5(6) . . . . ?
C51 C74 C106 C1 114.5(11) . . . . ?
C51 C74 C106 C12 -77.3(9) . . . . ?
C51 C74 C128 C127 -4.8(4) . . . . ?
C51 C74 C128 C158 178.5(3) . . . . ?
C51 C74 C128 C136 156.0(5) . . . . ?
C51 C74 C58 C143 -98.3(14) . . . . ?
C51 C74 C58 C146 90.0(14) . . . . ?
C53 C5 C123 C119 0.5(3) . . . . ?
C53 C41 C57 C16 -1.9(3) . . . . ?
C53 C41 C57 C38 176.04(18) . . . . ?
C53 C63 C14 C119 -2.5(3) . . . . ?
C53 C63 C78 C11 174.0(2) . . . . ?
C53 C63 C78 C16 -4.4(3) . . . . ?
C57 C16 C2 C70 8.6(3) . . . . ?
C57 C16 C2 C117 -176.4(2) . . . . ?
C57 C16 C78 C11 178.4(2) . . . . ?
C57 C16 C78 C63 -3.0(3) . . . . ?
C57 C38 C45 C47 -156.14(19) . . . . ?
C57 C38 C45 C70 16.4(3) . . . . ?
C57 C41 C53 C5 178.12(19) . . . . ?
C57 C41 C53 C63 -5.5(3) . . . . ?
C59 C24 C51 C72 -2.9(2) . . . . ?
C59 C24 C51 C74 171.9(2) . . . . ?
C59 C76 C90 Rb1 67.86(17) . . . . ?
C59 C76 C90 Rb2 -60.08(16) . . . . ?
C59 C76 C90 C111 0.3(3) . . . . ?
C59 C86 C26 Rb1 -70.78(18) . . . . ?
C59 C86 C26 Rb2 72.82(18) . . . . ?
C59 C86 C26 C49 172.27(18) . . . . ?
C59 C86 C26 C111 -0.4(3) . . . . ?
C59 C86 C26 Rb2X 84.0(4) . . . . ?
C61 C125 C18 C67 -1.6(4) . . . . ?
C61 C125 C154 C23 61(2) . . . . ?
C61 C125 C154 C29 179(2) . . . . ?
C61 C125 C154 C110 -58(3) . . . . ?
C61 C125 C108 C48 125.6(4) . . . . ?
C61 C125 C108 C182 7.0(5) . . . . ?
C61 C125 C108 C183 -113.6(4) . . . . ?
C63 C14 C119 C15 179.0(2) . . . . ?
C63 C14 C119 C123 -1.4(4) . . . . ?
C63 C53 C5 C67 172.9(2) . . . . ?
C63 C53 C5 C123 -4.5(3) . . . . ?
C63 C78 C11 C10 179.7(2) . . . . ?
C65 C98 C113 C6 -176.9(2) . . . . ?
C65 C98 C113 C140 -56.9(3) . . . . ?
C65 C98 C113 C147 63.8(3) . . . . ?
C67 C5 C123 C119 -176.7(2) . . . . ?
C67 C30 C19 C61 -3.5(3) . . . . ?
C67 C30 C32 C41 -16.8(3) . . . . ?
C67 C30 C32 C49 163.0(2) . . . . ?
C69 C158 C27 C71 2.0(8) . . . . ?
C70 C2 C117 C10 172.3(2) . . . . ?
C70 C45 C47 C65 3.2(3) . . . . ?
C70 C88 C98 C65 1.5(3) . . . . ?
C70 C88 C98 C113 179.3(2) . . . . ?
C71 C50 C79 C42 174.9(7) . . . . ?
C71 C50 C79 C54 37.0(10) . . . . ?
C71 C50 C79 C80 -64.9(8) . . . . ?
C71 C50 C122 C69 2.5(8) . . . . ?
C72 C51 C74 C106 -175.0(4) . . . . ?
C72 C51 C74 C128 3.1(3) . . . . ?
C72 C51 C74 C58 173.5(5) . . . . ?
C72 C76 C90 Rb1 -114.1(3) . . . . ?
C72 C76 C90 Rb2 118.0(3) . . . . ?
C72 C76 C90 C111 178.3(3) . . . . ?
C72 C109 C127 C128 2.9(4) . . . . ?
C72 C109 C127 C152 -175.5(3) . . . . ?
C72 C109 C161 C33 -113(2) . . . . ?
C72 C109 C161 C62 82(2) . . . . ?
C73 C3 C167 C52 119.9(11) . . . . ?
C73 C3 C167 C124 -125.8(11) . . . . ?
C73 C3 C167 C130 4.0(17) . . . . ?
C74 C51 C72 C76 -174.5(2) . . . . ?
C74 C51 C72 C109 1.5(3) . . . . ?
C74 C106 C1 C94 163.4(8) . . . . ?
C74 C106 C12 C73 -165.2(6) . . . . ?
C74 C128 C158 C27 -65.3(6) . . . . ?
C74 C128 C158 C69 122.9(5) . . . . ?
C74 C128 C136 C82 -111.6(10) . . . . ?
C74 C128 C136 C84 67.6(12) . . . . ?
C75 C118 C77 C116 3.0(12) . . . . ?
C75 C118 C132 C55 -110.5(10) . . . . ?
C75 C118 C132 C81 128.2(9) . . . . ?
C75 C118 C132 C135 10.8(13) . . . . ?
C75 C126 C152 C116 7.5(7) . . . . ?
C75 C126 C152 C127 -177.3(4) . . . . ?
C76 C59 C86 Rb1 -62.29(19) . . . . ?
C76 C59 C86 Rb2 78.30(18) . . . . ?
C76 C59 C86 C4 175.96(19) . . . . ?
C76 C59 C86 C26 3.5(3) . . . . ?
C76 C59 C86 Rb2X 82.1(3) . . . . ?
C76 C72 C109 C83 -5.7(5) . . . . ?
C76 C72 C109 C127 170.5(2) . . . . ?
C76 C72 C109 C161 -17.6(7) . . . . ?
C76 C90 C111 Rb1 72.45(19) . . . . ?
C76 C90 C111 Rb2 -60.64(19) . . . . ?
C76 C90 C111 C26 2.7(3) . . . . ?
C76 C90 C111 Rb2X -59.6(2) . . . . ?
C77 C116 C152 C126 -8.7(7) . . . . ?
C77 C116 C152 C127 175.9(4) . . . . ?
C77 C118 C75 C126 -3.9(11) . . . . ?
C77 C118 C132 C55 67.2(11) . . . . ?
C77 C118 C132 C81 -54.1(11) . . . . ?
C77 C118 C132 C135 -171.6(9) . . . . ?
C78 C16 C2 C70 -173.37(19) . . . . ?
C78 C16 C2 C117 1.7(3) . . . . ?
C78 C16 C57 C38 -171.78(19) . . . . ?
C78 C16 C57 C41 6.2(3) . . . . ?
C78 C63 C14 C119 177.8(2) . . . . ?
C79 C50 C122 C69 -177.8(5) . . . . ?
C83 C109 C127 C128 179.0(3) . . . . ?
C83 C109 C127 C152 0.6(5) . . . . ?
C83 C151 C165 C22 -3.2(10) . . . . ?
C83 C175 C185 C22 3.1(11) . . . . ?
C86 C26 C111 Rb1 -73.79(15) . . . . ?
C86 C26 C111 Rb2 66.15(15) . . . . ?
C86 C26 C111 C90 -2.6(3) . . . . ?
C86 C26 C111 Rb2X 74.0(3) . . . . ?
C86 C59 C76 Rb1 60.30(18) . . . . ?
C86 C59 C76 Rb2 -71.45(18) . . . . ?
C86 C59 C76 C72 177.95(19) . . . . ?
C86 C59 C76 C90 -3.3(3) . . . . ?
C88 C70 C2 C16 164.5(2) . . . . ?
C88 C70 C2 C117 -10.3(3) . . . . ?
C88 C98 C113 C6 5.4(3) . . . . ?
C88 C98 C113 C140 125.4(3) . . . . ?
C88 C98 C113 C147 -113.9(3) . . . . ?
C92 O6 C142 C13 178.4(2) . . . . ?
C94 C3 C73 C12 -4.0(14) . . . . ?
C94 C3 C167 C52 -79.7(14) . . . . ?
C94 C3 C167 C124 34.6(16) . . . . ?
C94 C3 C167 C130 164.4(9) . . . . ?
C96 O8 C8 Rb1 -117.79(19) . . . . ?
C96 O8 C8 C121 177.32(19) . . . . ?
C100 O10 C13 C142 -177.9(2) . . . . ?
C102 O14 C104 C100 179.9(2) . . . . ?
C104 O14 C102 Rb1 -154.3(2) . . . . ?
C104 O14 C102 C7 175.8(2) . . . . ?
C106 C12 C73 C3 0.8(10) . . . . ?
C106 C74 C128 C127 173.3(4) . . . . ?
C106 C74 C128 C158 -3.4(6) . . . . ?
C109 C72 C76 Rb1 -88.9(3) . . . . ?
C109 C72 C76 Rb2 114.4(2) . . . . ?
C109 C72 C76 C59 -174.2(2) . . . . ?
C109 C72 C76 C90 7.7(5) . . . . ?
C109 C83 C151 C165 -177.0(6) . . . . ?
C109 C83 C175 C185 177.2(7) . . . . ?
C109 C127 C128 C74 1.8(4) . . . . ?
C109 C127 C128 C158 178.5(3) . . . . ?
C109 C127 C128 C136 -160.3(5) . . . . ?
C109 C127 C152 C116 115.3(4) . . . . ?
C109 C127 C152 C126 -60.1(5) . . . . ?
C109 C127 C152 C91 -131.0(6) . . . . ?
C109 C127 C152 C93 55.6(10) . . . . ?
C109 C161 C33 C164 -178.6(17) . . . . ?
C109 C161 C62 C162 179.4(15) . . . . ?
C112 O13 C160 Rb2 -113.5(4) . . . . ?
C112 O13 C160 C25 176.5(4) . . . . ?
C115 O12 C7 Rb1 -108.43(17) . . . . ?
C115 O12 C7 C102 -175.7(2) . . . . ?
C117 C10 C11 C78 1.1(4) . . . . ?
C117 C10 C156 C114 -56.6(15) . . . . ?
C117 C10 C156 C120 -179.8(10) . . . . ?
C117 C10 C156 C131 57.1(15) . . . . ?
C117 C10 C170 C46 108.7(7) . . . . ?
C117 C10 C170 C101 -135.4(5) . . . . ?
C117 C10 C170 C171 -15.7(7) . . . . ?
C118 C75 C126 C152 -1.4(9) . . . . ?
C121 O4 C28 C115 177.5(2) . . . . ?
C122 C50 C79 C42 -4.8(9) . . . . ?
C122 C50 C79 C54 -142.7(8) . . . . ?
C122 C50 C79 C80 115.4(7) . . . . ?
C123 C119 C15 C145 54.6(3) . . . . ?
C123 C119 C15 C149 174.3(2) . . . . ?
C123 C119 C15 C169 -64.8(3) . . . . ?
C127 C109 C161 C33 59(2) . . . . ?
C127 C109 C161 C62 -106(2) . . . . ?
C127 C128 C158 C27 117.9(5) . . . . ?
C127 C128 C158 C69 -53.8(6) . . . . ?
C127 C128 C136 C82 50.3(12) . . . . ?
C127 C128 C136 C84 -130.5(9) . . . . ?
C127 C152 C91 C153 -174.4(11) . . . . ?
C127 C152 C93 C155 179.1(11) . . . . ?
C128 C74 C106 C1 -63.6(11) . . . . ?
C128 C74 C106 C12 104.7(9) . . . . ?
C128 C74 C58 C143 72.5(15) . . . . ?
C128 C74 C58 C146 -99.1(13) . . . . ?
C128 C127 C152 C116 -63.2(4) . . . . ?
C128 C127 C152 C126 121.5(4) . . . . ?
C128 C127 C152 C91 50.6(7) . . . . ?
C128 C127 C152 C93 -122.9(9) . . . . ?
C128 C158 C27 C71 -170.3(5) . . . . ?
C128 C158 C69 C122 169.2(4) . . . . ?
C128 C136 C82 C137 -176.7(8) . . . . ?
C128 C136 C84 C138 175.4(9) . . . . ?
C129 C22 C185 C175 176.8(7) . . . . ?
C132 C118 C75 C126 173.8(7) . . . . ?
C132 C118 C77 C116 -174.9(6) . . . . ?
C142 O6 C92 C96 -179.9(2) . . . . ?
C151 C83 C109 C72 -61.9(9) . . . . ?
C151 C83 C109 C127 122.0(9) . . . . ?
C151 C83 C175 C185 -4.1(14) . . . . ?
C151 C165 C22 C129 -176.9(6) . . . . ?
C151 C165 C22 C185 2.0(10) . . . . ?
C152 C116 C77 C118 3.1(10) . . . . ?
C152 C127 C128 C74 -179.7(3) . . . . ?
C152 C127 C128 C158 -3.0(5) . . . . ?
C152 C127 C128 C136 18.2(6) . . . . ?
C152 C91 C153 C60 -22(2) . . . . ?
C154 C125 C18 C67 -176.1(15) . . . . ?
C156 C10 C11 C78 171.6(8) . . . . ?
C158 C27 C71 C50 0.8(9) . . . . ?
C158 C69 C122 C50 0.3(7) . . . . ?
C160 O13 C112 Rb2 114.0(4) . . . . ?
C160 O13 C112 C40 177.5(4) . . . . ?
C163 O11 C25 C160 -175.2(4) . . . . ?
C165 C22 C129 C35 177.1(8) . . . . ?
C165 C22 C129 C133 -50.7(10) . . . . ?
C165 C22 C129 C134 62.5(9) . . . . ?
C165 C22 C185 C175 -1.9(11) . . . . ?
C167 C3 C73 C12 157.1(9) . . . . ?
C172 O3 C177 Rb2 111.6(5) . . . . ?
C172 O3 C177 C9 -177.5(6) . . . . ?
C175 C83 C109 C72 116.8(11) . . . . ?
C175 C83 C109 C127 -59.3(11) . . . . ?
C175 C83 C151 C165 4.2(13) . . . . ?
C177 O3 C172 Rb2 -111.8(6) . . . . ?
C177 O3 C172 C184 -179.7(6) . . . . ?
C179 O17 C21 C20 -175.4(6) . . . . ?
C184 O7 C40 C112 -173.3(5) . . . . ?
C185 C22 C129 C35 -1.6(12) . . . . ?
C185 C22 C129 C133 130.5(9) . . . . ?
C185 C22 C129 C134 -116.2(10) . . . . ?
Rb2X C4 C86 Rb1 165.5(3) . . . . ?
Rb2X C4 C86 C26 80.8(3) . . . . ?
Rb2X C4 C86 C59 -92.2(3) . . . . ?
Rb2X C26 C111 Rb1 -147.8(3) . . . . ?
Rb2X C26 C111 C90 -76.6(3) . . . . ?
Rb2X C49 C26 Rb1 -163.2(2) . . . . ?
Rb2X C49 C26 C86 -75.0(2) . . . . ?
Rb2X C49 C26 C111 94.7(3) . . . . ?
Rb2X C59 C76 Rb1 126.7(2) . . . . ?
Rb2X C59 C76 C72 -115.6(3) . . . . ?
Rb2X C59 C76 C90 63.1(3) . . . . ?
Rb2X C59 C86 Rb1 -144.44(19) . . . . ?
Rb2X C59 C86 C4 93.8(3) . . . . ?
Rb2X C59 C86 C26 -78.7(3) . . . . ?
Rb2X C86 C26 Rb1 -154.7(4) . . . . ?
Rb2X C86 C26 C49 88.3(4) . . . . ?
Rb2X C86 C26 C111 -84.4(4) . . . . ?
Rb2X O2 C103 C66 -31.4(17) . . . . ?
Rb2X O2 C173 C178 43(3) . . . . ?
Rb2X O5 C68 C181 46.7(14) . . . . ?
Rb2X O5 C107 C105 -31.4(15) . . . . ?
Rb2X O9 C105 C107 -69.0(15) . . . . ?
Rb2X O9 C178 C173 58.2(16) . . . . ?
Rb2X O15 C39 C176 78.1(13) . . . . ?
Rb2X O15 C66 C103 -72.2(14) . . . . ?
Rb2X O16 C176 C39 14.4(14) . . . . ?
Rb2X O16 C180 C174 -15(2) . . . . ?
Rb2X O18 C174 C180 -54.8(10) . . . . ?
Rb2X O18 C181 C68 58.7(15) . . . . ?
O2 C103 C66 O15 72(2) . . . . ?
O2 C173 C178 O9 -71(2) . . . . ?
O9 C105 C107 O5 65.6(17) . . . . ?
O16 C176 C39 O15 -69.3(17) . . . . ?
O18 C174 C180 O16 55.3(15) . . . . ?
O18 C181 C68 O5 -66.3(16) . . . . ?
C31 C138 C84 C136 2.9(18) . . . . ?
C33 C161 C62 C162 14(4) . . . . ?
C39 O15 C66 C103 -167.4(14) . . . . ?
C43 C143 C58 C74 -171.7(10) . . . . ?
C43 C143 C58 C146 0.2(19) . . . . ?
C43 C144 C87 C146 2(2) . . . . ?
C43 C144 C148 C37 -44.0(14) . . . . ?
C43 C144 C148 C89 -153.3(10) . . . . ?
C43 C144 C148 C150 77.4(15) . . . . ?
C58 C74 C128 C127 -176.2(5) . . . . ?
C58 C74 C128 C136 -15.4(7) . . . . ?
C58 C143 C43 C144 -0.3(16) . . . . ?
C60 C155 C93 C152 9(3) . . . . ?
C62 C161 C33 C164 -14(3) . . . . ?
C62 C162 C97 C164 -3(2) . . . . ?
C62 C162 C97 C166 -167.0(12) . . . . ?
C66 O15 C39 C176 -175.8(14) . . . . ?
C68 O5 C107 C105 -173.5(13) . . . . ?
C82 C136 C84 C138 -5.3(16) . . . . ?
C82 C137 C31 C138 -2.5(15) . . . . ?
C82 C137 C31 C141 179.3(10) . . . . ?
C84 C136 C82 C137 4.0(15) . . . . ?
C87 C144 C148 C37 145.1(14) . . . . ?
C87 C144 C148 C89 35.7(18) . . . . ?
C87 C144 C148 C150 -93.5(15) . . . . ?
C87 C146 C58 C74 173.8(9) . . . . ?
C87 C146 C58 C143 1(2) . . . . ?
C91 C152 C93 C155 5.3(17) . . . . ?
C91 C153 C60 C155 34(3) . . . . ?
C91 C153 C60 C157 -172.0(15) . . . . ?
C93 C152 C91 C153 0.5(16) . . . . ?
C97 C164 C33 C161 6(2) . . . . ?
C103 O2 C173 C178 176.0(18) . . . . ?
C105 O9 C178 C173 -176.8(15) . . . . ?
C107 O5 C68 C181 -170.9(12) . . . . ?
C108 C125 C18 C67 -179.4(3) . . . . ?
C136 C82 C137 C31 -0.3(15) . . . . ?
C137 C31 C138 C84 1.2(17) . . . . ?
C137 C31 C141 C56 23.3(18) . . . . ?
C137 C31 C141 C85 -95.2(13) . . . . ?
C137 C31 C141 C139 171.1(12) . . . . ?
C138 C31 C141 C56 -154.9(14) . . . . ?
C138 C31 C141 C85 86.6(13) . . . . ?
C138 C31 C141 C139 -7.1(15) . . . . ?
C141 C31 C138 C84 179.6(10) . . . . ?
C143 C43 C144 C87 -1.1(19) . . . . ?
C143 C43 C144 C148 -171.9(10) . . . . ?
C144 C87 C146 C58 -2.5(18) . . . . ?
C148 C144 C87 C146 173.1(10) . . . . ?
C153 C60 C155 C93 -30(3) . . . . ?
C153 C60 C157 C44 134.2(19) . . . . ?
C153 C60 C157 C95 -108(2) . . . . ?
C153 C60 C157 C159 5(3) . . . . ?
C155 C60 C157 C44 -73(2) . . . . ?
C155 C60 C157 C95 44(2) . . . . ?
C155 C60 C157 C159 157.3(18) . . . . ?
C157 C60 C155 C93 175.6(15) . . . . ?
C161 C109 C127 C128 -169.0(7) . . . . ?
C161 C109 C127 C152 12.6(7) . . . . ?
C161 C62 C162 C97 -5(3) . . . . ?
C162 C97 C164 C33 3(2) . . . . ?
C162 C97 C166 C64 116.7(15) . . . . ?
C162 C97 C166 C99 -120.6(17) . . . . ?
C162 C97 C166 C168 -17(2) . . . . ?
C164 C97 C166 C64 -44(2) . . . . ?
C164 C97 C166 C99 79(2) . . . . ?
C164 C97 C166 C168 -177.3(19) . . . . ?
C166 C97 C164 C33 163.2(14) . . . . ?
C170 C10 C11 C78 179.9(4) . . . . ?
C173 O2 C103 C66 -177.6(17) . . . . ?
C174 O18 C181 C68 175.8(11) . . . . ?
C176 O16 C180 C174 179.4(13) . . . . ?
C178 O9 C105 C107 174.5(15) . . . . ?
C180 O16 C176 C39 -175.6(12) . . . . ?
C181 O18 C174 C180 173.8(11) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.271 -0.334 -0.666 10652.6 1275.6 '32 C4H8O'
2 0.000 0.250 0.517 125.5 41.9 '1 C4H8O'
3 0.000 0.250 0.733 125.5 41.8 '1 C4H8O'
4 0.000 0.250 0.338 15.9 0.6 ?
5 0.000 0.250 0.413 18.2 0.0 ?
6 0.000 0.250 0.837 18.2 0.0 ?
7 0.000 0.250 0.912 15.9 0.6 ?
8 0.000 0.750 0.483 125.5 41.7 '1 C4H8O'
9 0.000 0.750 0.267 125.5 41.8 '1 C4H8O'
10 0.000 0.750 0.662 15.9 0.6 ?
11 0.000 0.750 0.587 18.2 0.0 ?
12 0.000 0.750 0.163 18.2 0.0 ?
13 0.000 0.750 0.088 15.9 0.6 ?
14 0.056 0.139 0.333 7.1 0.2 ?
15 0.056 0.639 0.667 7.1 0.2 ?
16 0.111 0.306 0.917 7.1 0.2 ?
17 0.111 0.806 0.083 7.1 0.2 ?
18 0.389 0.194 0.583 7.1 0.2 ?
19 0.389 0.694 0.417 7.1 0.2 ?
20 0.500 0.250 0.767 125.5 41.8 '1 C4H8O'
21 0.500 0.750 0.233 125.5 41.6 '1 C4H8O'
22 0.500 0.250 0.983 125.5 41.6 '1 C4H8O'
23 0.500 0.750 0.017 125.5 41.8 '1 C4H8O'
24 0.444 0.361 0.167 7.1 0.2 ?
25 0.444 0.861 0.833 7.1 0.2 ?
26 0.500 0.250 0.588 15.9 0.6 ?
27 0.500 0.750 0.412 15.9 0.6 ?
28 0.500 0.250 0.663 18.2 0.0 ?
29 0.500 0.750 0.337 18.2 0.0 ?
30 0.500 0.250 0.087 18.2 0.0 ?
31 0.500 0.750 0.913 18.2 0.0 ?
32 0.500 0.250 0.162 15.9 0.6 ?
33 0.500 0.750 0.838 15.9 0.6 ?
34 0.556 0.139 0.167 7.1 0.2 ?
35 0.556 0.639 0.833 7.1 0.2 ?
36 0.611 0.306 0.583 7.1 0.2 ?
37 0.611 0.806 0.417 7.1 0.2 ?
38 0.889 0.194 0.917 7.1 0.2 ?
39 0.889 0.694 0.083 7.1 0.2 ?
40 0.944 0.361 0.333 7.1 0.2 ?
41 0.944 0.861 0.667 7.1 0.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.336
_oxdiff_exptl_absorpt_empirical_full_min 0.824
