# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_shelxl
_audit_block_doi                 10.5517/cc13dwbq
_database_code_depnum_ccdc_archive 'CCDC 1025273'
_audit_update_record             
;
2014-09-21 deposited with the CCDC.
2014-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ksk1621
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2 C70 H68 N4 O6, 3 Cs 1+ 3 Cl 1-, 2 C2 H6 O, C H Cl3'
_chemical_formula_sum            'C145 H149 Cl6 Cs3 N8 O14'
_chemical_formula_weight         2839.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.649(3)
_cell_length_b                   18.299(5)
_cell_length_c                   18.362(5)
_cell_angle_alpha                60.833(5)
_cell_angle_beta                 80.132(6)
_cell_angle_gamma                86.221(6)
_cell_volume                     3366.6(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    35844
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1454
_exptl_absorpt_coefficient_mu    0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
Abscor. T. Higashi (2001). The Rigaku Corporation, Tokyo, Japan.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku SCX-Mini with Mercury CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29697
_diffrn_reflns_av_R_equivalents  0.1060
_diffrn_reflns_av_sigmaI/netI    0.1340
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11824
_reflns_number_gt                6683
_reflns_threshold_expression     >2sigma(I)




_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'

_computing_structure_solution    
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  ?








_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

There are two coordination sites for Cs in the calixarene.  One Cs ion, Cs1, 
binds to the hydroxyl group oxygen atoms, O5 and O6, and a chloride ion, 
Cl1.  The second Cs ion, Cs2, is pi-bound to the pyrrole groups.  This Cs 
ion is disordered over two sites and lies near a crystallographic inversion 
center at 1, 0, 0.  A second chloride ion resides on a crystallographic 
inversion center at 1, 1/2, 0.  This ion is within H-bonding distance of 
an ethanol solvate molecule that is coordinated to Cs1.
 
A molecule of chloroform was disordered.  The electron density at the Cl 
atom sites was not sufficiently high to account for a full occupancy 
chloroform molecule.  The site occupancy appeared closer to 1/2.  The 
disorder was modeled by assigning the variable x to the site occupancy 
factors for one component of the disordered molecule consisting of atoms 
Cl1b, Cl2b, Cl3b and C1b.  The factor (1/2-x) was assigned to the site 
occupancy of the alternate atoms, Cl1c, Cl2c, Cl3c and C1c.  The 
geometry of these molecules was restrained to be equivalent throughout 
the refinement process.  A common site occupancy factor was refined 
while refining x.  The site occupancy for the major component, atoms 
Cl1b, Cl2b, Cl3b and C1b, refined to 27(2)%.  The disorder for the Cs 
ions, Cs2 and Cs2a, was refined in a similar fashion.  The disordered 
atoms were refined anisotropically while restraining their displacement 
parameters to be approximately isotropic.

The hydroxyl group H atoms on O5, O6 and O1a, could not be located in a 
difference electron density map and were not included in the final 
refinement model.

        
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0703P)²+3.6303P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11824
_refine_ls_number_parameters     860
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.1782
_refine_ls_R_factor_gt           0.1032
_refine_ls_wR_factor_ref         0.2723
_refine_ls_wR_factor_gt          0.2453
_refine_ls_goodness_of_fit_ref   1.534
_refine_ls_restrained_S_all      1.536
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.73985(8) 0.26810(5) 0.28697(5) 0.0643(3) Uani 1 1 d . . .
Cs2 Cs 0.9910(5) -0.0073(4) 0.0645(2) 0.0307(10) Uani 0.35 1 d PU . -1
Cs2A Cs 1.0011(12) -0.0048(7) 0.0333(6) 0.034(3) Uani 0.15 1 d PU . -1
Cl1 Cl 0.8027(2) 0.15331(14) 0.18852(15) 0.0319(6) Uani 1 1 d . . .
Cl2 Cl 1.0000 0.5000 0.0000 0.105(2) Uani 1 2 d S . .
N1 N 0.8067(6) -0.0487(4) 0.2532(4) 0.0198(17) Uani 1 1 d . . .
H1 H 0.8031 0.0048 0.2386 0.024 Uiso 1 1 calc R . .
N2 N 1.0559(6) 0.0564(4) 0.2026(4) 0.0212(17) Uani 1 1 d . . .
H2 H 0.9899 0.0832 0.2000 0.025 Uiso 1 1 calc R . .
N3 N 0.9820(6) 0.1954(4) 0.0112(4) 0.0206(17) Uani 1 1 d . . .
H3 H 0.9363 0.1965 0.0541 0.025 Uiso 1 1 calc R . .
N4 N 0.7356(6) 0.0853(4) 0.0638(4) 0.0172(16) Uani 1 1 d . . .
H4 H 0.7555 0.1035 0.0965 0.021 Uiso 1 1 calc R . .
O1 O 0.7654(6) 0.1229(4) 0.4834(4) 0.0380(17) Uani 1 1 d . . .
O2 O 0.6183(5) 0.2529(4) 0.4916(4) 0.0265(15) Uani 1 1 d . . .
O3 O 0.6702(5) 0.4618(4) 0.1820(3) 0.0254(15) Uani 1 1 d . . .
O4 O 0.5904(5) 0.4306(4) 0.0487(4) 0.0249(15) Uani 1 1 d . . .
O5 O 0.7597(5) 0.4008(4) 0.3474(4) 0.0339(16) Uani 1 1 d . . .
O6 O 0.4984(5) 0.3484(4) 0.3396(3) 0.0261(15) Uani 1 1 d . . .
C1 C 0.7333(7) -0.0899(5) 0.2324(5) 0.022(2) Uani 1 1 d . . .
C2 C 0.7673(8) -0.1728(5) 0.2687(5) 0.026(2) Uani 1 1 d . . .
H2A H 0.7322 -0.2172 0.2670 0.031 Uiso 1 1 calc R . .
C3 C 0.8613(8) -0.1788(6) 0.3076(5) 0.028(2) Uani 1 1 d . . .
H3A H 0.9032 -0.2286 0.3356 0.034 Uiso 1 1 calc R . .
C4 C 0.8859(8) -0.1030(5) 0.3001(5) 0.019(2) Uani 1 1 d . . .
C5 C 0.9741(8) -0.0755(5) 0.3336(5) 0.024(2) Uani 1 1 d . . .
C6 C 1.0718(8) -0.0233(6) 0.2624(6) 0.024(2) Uani 1 1 d . . .
C7 C 1.1853(8) -0.0429(6) 0.2441(6) 0.026(2) Uani 1 1 d . . .
H7 H 1.2211 -0.0949 0.2748 0.031 Uiso 1 1 calc R . .
C8 C 1.2394(8) 0.0284(6) 0.1711(6) 0.024(2) Uani 1 1 d . . .
H8 H 1.3179 0.0328 0.1443 0.029 Uiso 1 1 calc R . .
C9 C 1.1584(7) 0.0897(5) 0.1463(5) 0.0178(19) Uani 1 1 d . . .
C10 C 1.1669(7) 0.1789(6) 0.0729(6) 0.027(2) Uani 1 1 d . . .
C11 C 1.1029(7) 0.1858(5) 0.0039(5) 0.019(2) Uani 1 1 d . . .
C12 C 1.1419(8) 0.1876(6) -0.0699(6) 0.027(2) Uani 1 1 d . . .
H12 H 1.2206 0.1823 -0.0910 0.032 Uiso 1 1 calc R . .
C13 C 1.0439(8) 0.1991(6) -0.1113(6) 0.028(2) Uani 1 1 d . . .
H13 H 1.0466 0.2034 -0.1653 0.034 Uiso 1 1 calc R . .
C14 C 0.9454(7) 0.2030(5) -0.0609(5) 0.0158(19) Uani 1 1 d . . .
C15 C 0.8200(8) 0.2130(5) -0.0715(5) 0.019(2) Uani 1 1 d . . .
C16 C 0.7580(7) 0.1276(5) -0.0228(5) 0.020(2) Uani 1 1 d . . .
C17 C 0.7155(8) 0.0785(6) -0.0505(6) 0.030(2) Uani 1 1 d . . .
H17 H 0.7195 0.0915 -0.1077 0.036 Uiso 1 1 calc R . .
C18 C 0.6654(9) 0.0059(6) 0.0211(7) 0.037(3) Uani 1 1 d . . .
H18 H 0.6293 -0.0388 0.0205 0.045 Uiso 1 1 calc R . .
C19 C 0.6771(7) 0.0100(5) 0.0930(6) 0.024(2) Uani 1 1 d . . .
C20 C 0.6333(8) -0.0478(5) 0.1858(6) 0.026(2) Uani 1 1 d . . .
C21 C 1.0264(8) -0.1554(5) 0.4018(6) 0.028(2) Uani 1 1 d . . .
H21A H 0.9646 -0.1875 0.4491 0.041 Uiso 1 1 calc R . .
H21B H 1.0869 -0.1389 0.4224 0.041 Uiso 1 1 calc R . .
H21C H 1.0606 -0.1901 0.3768 0.041 Uiso 1 1 calc R . .
C22 C 1.2976(8) 0.2013(7) 0.0342(6) 0.042(3) Uani 1 1 d . . .
H22A H 1.3309 0.1602 0.0174 0.062 Uiso 1 1 calc R . .
H22B H 1.3398 0.2007 0.0763 0.062 Uiso 1 1 calc R . .
H22C H 1.3043 0.2573 -0.0154 0.062 Uiso 1 1 calc R . .
C23 C 1.1201(9) 0.2407(6) 0.1046(7) 0.036(3) Uani 1 1 d . . .
H23A H 1.1290 0.2979 0.0572 0.054 Uiso 1 1 calc R . .
H23B H 1.1640 0.2354 0.1479 0.054 Uiso 1 1 calc R . .
H23C H 1.0375 0.2281 0.1288 0.054 Uiso 1 1 calc R . .
C24 C 0.8133(7) 0.2491(5) -0.1660(5) 0.022(2) Uani 1 1 d . . .
H24A H 0.8536 0.3037 -0.1984 0.033 Uiso 1 1 calc R . .
H24B H 0.7315 0.2557 -0.1740 0.033 Uiso 1 1 calc R . .
H24C H 0.8506 0.2108 -0.1856 0.033 Uiso 1 1 calc R . .
C25 C 0.5499(9) -0.1136(6) 0.1939(7) 0.038(3) Uani 1 1 d . . .
H25A H 0.4859 -0.0856 0.1624 0.058 Uiso 1 1 calc R . .
H25B H 0.5182 -0.1495 0.2536 0.058 Uiso 1 1 calc R . .
H25C H 0.5921 -0.1479 0.1708 0.058 Uiso 1 1 calc R . .
C26 C 0.5634(8) 0.0040(6) 0.2248(7) 0.036(3) Uani 1 1 d . . .
H26A H 0.6162 0.0438 0.2244 0.054 Uiso 1 1 calc R . .
H26B H 0.5278 -0.0339 0.2831 0.054 Uiso 1 1 calc R . .
H26C H 0.5022 0.0347 0.1914 0.054 Uiso 1 1 calc R . .
C27 C 0.9155(8) -0.0240(5) 0.3757(5) 0.024(2) Uani 1 1 d . . .
C28 C 0.9782(8) 0.0352(6) 0.3804(6) 0.030(2) Uani 1 1 d . . .
H28 H 1.0584 0.0444 0.3564 0.036 Uiso 1 1 calc R . .
C29 C 0.9282(8) 0.0811(6) 0.4186(5) 0.027(2) Uani 1 1 d . . .
H29 H 0.9738 0.1206 0.4214 0.032 Uiso 1 1 calc R . .
C30 C 0.8112(9) 0.0692(6) 0.4528(6) 0.034(3) Uani 1 1 d . . .
C31 C 0.7464(9) 0.0091(6) 0.4520(6) 0.041(3) Uani 1 1 d . . .
H31 H 0.6665 -0.0003 0.4770 0.049 Uiso 1 1 calc R . .
C32 C 0.7987(9) -0.0375(6) 0.4143(6) 0.034(2) Uani 1 1 d . . .
H32 H 0.7541 -0.0794 0.4149 0.041 Uiso 1 1 calc R . .
C33 C 0.6488(10) 0.1079(7) 0.5248(7) 0.050(3) Uani 1 1 d . . .
H33A H 0.6384 0.0496 0.5716 0.061 Uiso 1 1 calc R . .
H33B H 0.5957 0.1165 0.4847 0.061 Uiso 1 1 calc R . .
C34 C 0.6215(9) 0.1687(6) 0.5590(6) 0.041(3) Uani 1 1 d . . .
H34A H 0.5452 0.1533 0.5966 0.049 Uiso 1 1 calc R . .
H34B H 0.6816 0.1650 0.5927 0.049 Uiso 1 1 calc R . .
C35 C 0.5697(8) 0.3067(5) 0.5232(5) 0.023(2) Uani 1 1 d . . .
C36 C 0.4493(7) 0.3154(6) 0.5337(5) 0.024(2) Uani 1 1 d . . .
C37 C 0.4029(9) 0.3662(6) 0.5667(6) 0.034(3) Uani 1 1 d . . .
H37 H 0.3208 0.3723 0.5754 0.040 Uiso 1 1 calc R . .
C38 C 0.4729(10) 0.4079(6) 0.5872(6) 0.038(3) Uani 1 1 d . . .
H38 H 0.4392 0.4415 0.6113 0.046 Uiso 1 1 calc R . .
C39 C 0.5929(9) 0.4017(6) 0.5732(6) 0.036(3) Uani 1 1 d . . .
H39 H 0.6413 0.4320 0.5863 0.043 Uiso 1 1 calc R . .
C40 C 0.6426(8) 0.3508(6) 0.5399(6) 0.030(2) Uani 1 1 d . . .
C41 C 0.7748(8) 0.3515(6) 0.5174(7) 0.039(3) Uani 1 1 d . . .
H41A H 0.8101 0.3387 0.5675 0.046 Uiso 1 1 calc R . .
H41B H 0.7973 0.3071 0.5019 0.046 Uiso 1 1 calc R . .
C42 C 0.8222(7) 0.4345(6) 0.4452(6) 0.026(2) Uani 1 1 d . . .
C43 C 0.8107(7) 0.4578(6) 0.3618(6) 0.026(2) Uani 1 1 d . . .
C44 C 0.8481(8) 0.5354(7) 0.2954(6) 0.030(2) Uani 1 1 d . . .
C45 C 0.9021(7) 0.5912(6) 0.3124(6) 0.029(2) Uani 1 1 d . . .
H45 H 0.9298 0.6444 0.2673 0.035 Uiso 1 1 calc R . .
C46 C 0.9147(8) 0.5689(6) 0.3935(6) 0.028(2) Uani 1 1 d . . .
H46 H 0.9509 0.6067 0.4045 0.033 Uiso 1 1 calc R . .
C47 C 0.8748(8) 0.4917(6) 0.4588(6) 0.028(2) Uani 1 1 d . . .
H47 H 0.8834 0.4772 0.5148 0.034 Uiso 1 1 calc R . .
C48 C 0.8262(8) 0.5620(8) 0.2062(6) 0.044(3) Uani 1 1 d . . .
H48A H 0.8750 0.6120 0.1650 0.053 Uiso 1 1 calc R . .
H48B H 0.8486 0.5164 0.1926 0.053 Uiso 1 1 calc R . .
C49 C 0.7000(7) 0.5815(6) 0.1991(5) 0.023(2) Uani 1 1 d . . .
C50 C 0.6243(8) 0.5306(5) 0.1896(5) 0.020(2) Uani 1 1 d . . .
C51 C 0.5040(8) 0.5430(5) 0.1938(5) 0.020(2) Uani 1 1 d . . .
C52 C 0.4609(8) 0.6118(6) 0.2011(5) 0.027(2) Uani 1 1 d . . .
H52 H 0.3796 0.6219 0.2034 0.032 Uiso 1 1 calc R . .
C53 C 0.5332(9) 0.6661(6) 0.2053(6) 0.032(2) Uani 1 1 d . . .
H53 H 0.5022 0.7144 0.2076 0.038 Uiso 1 1 calc R . .
C54 C 0.6495(8) 0.6501(6) 0.2060(6) 0.030(2) Uani 1 1 d . . .
H54 H 0.6976 0.6866 0.2114 0.037 Uiso 1 1 calc R . .
C55 C 0.4198(8) 0.4820(6) 0.1949(5) 0.028(2) Uani 1 1 d . . .
H55A H 0.3719 0.5125 0.1496 0.034 Uiso 1 1 calc R . .
H55B H 0.4642 0.4393 0.1842 0.034 Uiso 1 1 calc R . .
C56 C 0.3413(7) 0.4397(6) 0.2798(6) 0.023(2) Uani 1 1 d . . .
C57 C 0.3849(8) 0.3752(6) 0.3504(6) 0.026(2) Uani 1 1 d . . .
C58 C 0.3190(7) 0.3373(6) 0.4300(6) 0.027(2) Uani 1 1 d . . .
C59 C 0.2056(8) 0.3653(6) 0.4375(6) 0.033(2) Uani 1 1 d . . .
H59 H 0.1575 0.3399 0.4913 0.040 Uiso 1 1 calc R . .
C60 C 0.1611(8) 0.4278(7) 0.3702(7) 0.038(3) Uani 1 1 d . . .
H60 H 0.0837 0.4459 0.3775 0.045 Uiso 1 1 calc R . .
C61 C 0.2303(8) 0.4646(6) 0.2914(6) 0.032(2) Uani 1 1 d . . .
H61 H 0.1995 0.5081 0.2445 0.039 Uiso 1 1 calc R . .
C62 C 0.3704(9) 0.2734(6) 0.5060(6) 0.035(2) Uani 1 1 d . . .
H62A H 0.4159 0.2330 0.4920 0.042 Uiso 1 1 calc R . .
H62B H 0.3067 0.2420 0.5531 0.042 Uiso 1 1 calc R . .
C63 C 0.7298(7) 0.4866(6) 0.0970(5) 0.023(2) Uani 1 1 d . . .
H63A H 0.7828 0.4414 0.0986 0.027 Uiso 1 1 calc R . .
H63B H 0.7782 0.5373 0.0770 0.027 Uiso 1 1 calc R . .
C64 C 0.6492(8) 0.5042(5) 0.0354(5) 0.022(2) Uani 1 1 d . . .
H64A H 0.5900 0.5441 0.0391 0.027 Uiso 1 1 calc R . .
H64B H 0.6943 0.5316 -0.0225 0.027 Uiso 1 1 calc R . .
C65 C 0.6520(7) 0.3820(5) 0.0163(5) 0.019(2) Uani 1 1 d . . .
C66 C 0.5883(7) 0.3162(5) 0.0238(5) 0.020(2) Uani 1 1 d . . .
H66 H 0.5084 0.3078 0.0484 0.025 Uiso 1 1 calc R . .
C67 C 0.6414(7) 0.2635(5) -0.0045(5) 0.020(2) Uani 1 1 d . . .
H67 H 0.5973 0.2184 0.0016 0.024 Uiso 1 1 calc R . .
C68 C 0.7572(7) 0.2740(5) -0.0417(5) 0.0169(19) Uani 1 1 d . . .
C69 C 0.8176(8) 0.3417(5) -0.0505(5) 0.021(2) Uani 1 1 d . . .
H69 H 0.8967 0.3512 -0.0772 0.026 Uiso 1 1 calc R . .
C70 C 0.7671(7) 0.3960(5) -0.0221(5) 0.020(2) Uani 1 1 d . . .
H70 H 0.8107 0.4416 -0.0288 0.025 Uiso 1 1 calc R . .
O1A O 0.9567(9) 0.3731(7) 0.1838(8) 0.106(4) Uani 1 1 d . . .
C2A C 1.0541(13) 0.3774(10) 0.2181(12) 0.096(6) Uani 1 1 d . . .
H2A1 H 1.0487 0.4269 0.2268 0.115 Uiso 1 1 calc R . .
H2A2 H 1.1266 0.3831 0.1785 0.115 Uiso 1 1 calc R . .
C3A C 1.0572(16) 0.2978(9) 0.3023(11) 0.107(6) Uani 1 1 d . . .
H3AA H 1.1234 0.2998 0.3261 0.160 Uiso 1 1 d R . .
H3AB H 0.9871 0.2931 0.3405 0.160 Uiso 1 1 d R . .
H3AC H 1.0627 0.2503 0.2931 0.160 Uiso 1 1 d R . .
Cl1B Cl 0.4911(10) 0.1185(8) 0.3660(8) 0.057(3) Uani 0.27 1 d PDU . 1
Cl2B Cl 0.2839(14) 0.1273(12) 0.3045(15) 0.131(9) Uani 0.27 1 d PDU . 1
Cl3B Cl 0.4512(18) 0.2564(11) 0.2144(11) 0.128(8) Uani 0.27 1 d PDU . 1
C1B C 0.3894(14) 0.1814(10) 0.3103(10) 0.014(6) Uiso 0.27 1 d PDU . 1
H1B H 0.3515 0.2106 0.3419 0.016 Uiso 0.27 1 calc PR . 1
Cl1C Cl 0.5344(13) 0.1330(10) 0.3274(10) 0.060(4) Uani 0.23 1 d PDU . 2
Cl2C Cl 0.3185(16) 0.1107(14) 0.2913(18) 0.105(7) Uani 0.23 1 d PDU . 2
Cl3C Cl 0.410(2) 0.2719(10) 0.2258(14) 0.116(7) Uani 0.23 1 d PDU . 2
C1C C 0.4388(17) 0.1706(10) 0.2603(16) 0.027(8) Uiso 0.23 1 d PDU . 2
H1C H 0.4795 0.1682 0.2090 0.033 Uiso 0.23 1 calc PR . 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 O1A 3.019(12) . ?
Cs1 O5 3.158(6) . ?
Cs1 O3 3.231(6) . ?
Cs1 Cl1C 3.283(16) . ?
Cs1 O6 3.304(6) . ?
Cs1 O1 3.328(7) . ?
Cs1 Cl1 3.356(2) . ?
Cs1 O2 3.662(6) . ?
Cs1 Cl1B 3.705(12) . ?
Cs1 H3AB 3.3240 . ?
Cs2 C13 3.217(11) 2_755 ?
Cs2 N4 3.325(9) . ?
Cs2 N3 3.344(9) . ?
Cs2 C11 3.421(10) . ?
Cs2 C14 3.451(10) . ?
Cs2 N2 3.468(8) . ?
Cs2 N1 3.508(8) . ?
Cs2 C12 3.559(11) . ?
Cs2 C16 3.576(10) . ?
Cs2 C13 3.579(11) . ?
Cs2 C17 3.590(11) 2_755 ?
Cs2A C13 3.162(15) 2_755 ?
Cs2A C13 3.370(14) . ?
Cs2A C14 3.394(14) . ?
Cs2A C14 3.439(14) 2_755 ?
Cs2A C12 3.445(15) . ?
Cs2A N3 3.479(13) . ?
Cs2A C17 3.489(16) 2_755 ?
Cs2A N4 3.498(14) . ?
Cs2A C11 3.514(14) . ?
Cs2A C16 3.518(14) 2_755 ?
Cs2A C12 3.547(15) 2_755 ?
N1 C4 1.378(10) . ?
N1 C1 1.386(11) . ?
N1 H1 0.8800 . ?
N2 C6 1.356(11) . ?
N2 C9 1.388(11) . ?
N2 H2 0.8800 . ?
N3 C14 1.398(10) . ?
N3 C11 1.400(10) . ?
N3 H3 0.8800 . ?
N4 C16 1.371(10) . ?
N4 C19 1.389(11) . ?
N4 H4 0.8800 . ?
O1 C30 1.389(11) . ?
O1 C33 1.411(12) . ?
O2 C35 1.414(10) . ?
O2 C34 1.434(11) . ?
O3 C50 1.394(10) . ?
O3 C63 1.451(10) . ?
O4 C65 1.396(9) . ?
O4 C64 1.444(10) . ?
O5 C43 1.384(10) . ?
O6 C57 1.395(10) . ?
C1 C2 1.389(12) . ?
C1 C20 1.505(12) . ?
C2 C3 1.377(12) . ?
C2 H2A 0.9500 . ?
C3 C4 1.371(12) . ?
C3 H3A 0.9500 . ?
C4 C5 1.509(12) . ?
C5 C6 1.527(13) . ?
C5 C27 1.547(12) . ?
C5 C21 1.562(12) . ?
C6 C7 1.376(12) . ?
C7 C8 1.418(13) . ?
C7 H7 0.9500 . ?
C8 C9 1.365(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.524(12) . ?
C10 C11 1.527(12) . ?
C10 C23 1.537(13) . ?
C10 C22 1.554(12) . ?
C11 C12 1.339(12) . ?
C12 C13 1.427(12) . ?
C12 Cs2A 3.547(15) 2_755 ?
C12 Cs2 3.686(11) 2_755 ?
C12 H12 0.9500 . ?
C13 C14 1.367(12) . ?
C13 Cs2A 3.162(15) 2_755 ?
C13 Cs2 3.217(11) 2_755 ?
C13 H13 0.9500 . ?
C14 C15 1.495(12) . ?
C14 Cs2A 3.439(14) 2_755 ?
C14 Cs2 3.639(10) 2_755 ?
C15 C16 1.526(12) . ?
C15 C24 1.542(11) . ?
C15 C68 1.559(11) . ?
C16 C17 1.379(12) . ?
C16 Cs2A 3.518(14) 2_755 ?
C16 Cs2 3.743(10) 2_755 ?
C17 C18 1.405(13) . ?
C17 Cs2A 3.489(16) 2_755 ?
C17 Cs2 3.590(11) 2_755 ?
C17 H17 0.9500 . ?
C18 C19 1.389(13) . ?
C18 Cs2A 3.843(16) 2_755 ?
C18 H18 0.9500 . ?
C19 C20 1.516(13) . ?
C20 C25 1.532(12) . ?
C20 C26 1.561(13) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
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 C28 1.390(12) . ?
C27 C32 1.399(13) . ?
C28 C29 1.381(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.382(13) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(14) . ?
C31 C32 1.393(13) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.516(13) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C40 1.371(13) . ?
C35 C36 1.392(12) . ?
C36 C37 1.378(13) . ?
C36 C62 1.525(13) . ?
C37 C38 1.362(14) . ?
C37 H37 0.9500 . ?
C38 C39 1.385(14) . ?
C38 H38 0.9500 . ?
C39 C40 1.392(13) . ?
C39 H39 0.9500 . ?
C40 C41 1.524(13) . ?
C41 C42 1.505(13) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C47 1.388(12) . ?
C42 C43 1.405(12) . ?
C43 C44 1.380(13) . ?
C44 C45 1.411(13) . ?
C44 C48 1.528(13) . ?
C45 C46 1.371(12) . ?
C45 H45 0.9500 . ?
C46 C47 1.377(13) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.502(12) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C54 1.404(12) . ?
C49 C50 1.414(12) . ?
C50 C51 1.400(12) . ?
C51 C52 1.384(12) . ?
C51 C55 1.523(12) . ?
C52 C53 1.382(13) . ?
C52 H52 0.9500 . ?
C53 C54 1.368(13) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.515(12) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C61 1.359(12) . ?
C56 C57 1.410(12) . ?
C57 C58 1.380(12) . ?
C58 C59 1.394(12) . ?
C58 C62 1.510(13) . ?
C59 C60 1.366(13) . ?
C59 H59 0.9500 . ?
C60 C61 1.386(13) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.495(11) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C70 1.381(12) . ?
C65 C66 1.393(12) . ?
C66 C67 1.372(11) . ?
C66 H66 0.9500 . ?
C67 C68 1.383(11) . ?
C67 H67 0.9500 . ?
C68 C69 1.392(11) . ?
C69 C70 1.389(11) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
O1A C2A 1.413(15) . ?
C2A C3A 1.53(2) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9601 . ?
C3A H3AC 0.9601 . ?
Cl1B C1B 1.692(11) . ?
Cl2B C1B 1.678(11) . ?
Cl3B C1B 1.686(11) . ?
C1B H1B 1.0000 . ?
Cl1C C1C 1.665(11) . ?
Cl2C C1C 1.676(11) . ?
Cl3C C1C 1.674(11) . ?
C1C H1C 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A Cs1 O5 73.0(2) . . ?
O1A Cs1 O3 70.5(2) . . ?
O5 Cs1 O3 56.62(16) . . ?
O1A Cs1 Cl1C 153.1(4) . . ?
O5 Cs1 Cl1C 132.8(3) . . ?
O3 Cs1 Cl1C 114.4(3) . . ?
O1A Cs1 O6 122.4(2) . . ?
O5 Cs1 O6 61.33(15) . . ?
O3 Cs1 O6 55.93(14) . . ?
Cl1C Cs1 O6 75.8(3) . . ?
O1A Cs1 O1 115.3(2) . . ?
O5 Cs1 O1 86.43(17) . . ?
O3 Cs1 O1 140.30(15) . . ?
Cl1C Cs1 O1 78.6(3) . . ?
O6 Cs1 O1 95.70(15) . . ?
O1A Cs1 Cl1 88.8(2) . . ?
O5 Cs1 Cl1 161.70(12) . . ?
O3 Cs1 Cl1 119.96(11) . . ?
Cl1C Cs1 Cl1 65.5(3) . . ?
O6 Cs1 Cl1 134.17(12) . . ?
O1 Cs1 Cl1 99.68(12) . . ?
O1A Cs1 O2 120.4(2) . . ?
O5 Cs1 O2 52.06(15) . . ?
O3 Cs1 O2 93.37(13) . . ?
Cl1C Cs1 O2 86.2(3) . . ?
O6 Cs1 O2 50.87(13) . . ?
O1 Cs1 O2 48.52(14) . . ?
Cl1 Cs1 O2 142.52(10) . . ?
O1A Cs1 Cl1B 163.0(3) . . ?
O5 Cs1 Cl1B 123.6(3) . . ?
O3 Cs1 Cl1B 113.9(2) . . ?
Cl1C Cs1 Cl1B 9.9(3) . . ?
O6 Cs1 Cl1B 69.3(2) . . ?
O1 Cs1 Cl1B 72.6(2) . . ?
Cl1 Cs1 Cl1B 74.7(2) . . ?
O2 Cs1 Cl1B 76.4(2) . . ?
C13 Cs2 N4 110.9(3) 2_755 . ?
C13 Cs2 N3 170.7(3) 2_755 . ?
N4 Cs2 N3 60.07(19) . . ?
C13 Cs2 C11 165.0(3) 2_755 . ?
N4 Cs2 C11 83.9(2) . . ?
N3 Cs2 C11 23.85(18) . . ?
C13 Cs2 C14 150.1(3) 2_755 . ?
N4 Cs2 C14 55.1(2) . . ?
N3 Cs2 C14 23.68(18) . . ?
C11 Cs2 C14 38.7(2) . . ?
C13 Cs2 N2 124.6(2) 2_755 . ?
N4 Cs2 N2 88.27(19) . . ?
N3 Cs2 N2 60.00(18) . . ?
C11 Cs2 N2 55.5(2) . . ?
C14 Cs2 N2 83.7(2) . . ?
C13 Cs2 N1 88.9(2) 2_755 . ?
N4 Cs2 N1 58.58(18) . . ?
N3 Cs2 N1 87.89(19) . . ?
C11 Cs2 N1 101.2(2) . . ?
C14 Cs2 N1 101.4(2) . . ?
N2 Cs2 N1 56.95(17) . . ?
C13 Cs2 C12 148.0(3) 2_755 . ?
N4 Cs2 C12 92.2(2) . . ?
N3 Cs2 C12 37.36(19) . . ?
C11 Cs2 C12 22.0(2) . . ?
C14 Cs2 C12 37.8(2) . . ?
N2 Cs2 C12 76.0(2) . . ?
N1 Cs2 C12 122.6(2) . . ?
C13 Cs2 C16 115.2(3) 2_755 . ?
N4 Cs2 C16 22.55(18) . . ?
N3 Cs2 C16 55.7(2) . . ?
C11 Cs2 C16 77.7(2) . . ?
C14 Cs2 C16 41.1(2) . . ?
N2 Cs2 C16 102.0(2) . . ?
N1 Cs2 C16 81.1(2) . . ?
C12 Cs2 C16 78.4(2) . . ?
C13 Cs2 C13 142.31(15) 2_755 . ?
N4 Cs2 C13 75.9(2) . . ?
N3 Cs2 C13 37.04(19) . . ?
C11 Cs2 C13 37.1(2) . . ?
C14 Cs2 C13 22.33(19) . . ?
N2 Cs2 C13 91.8(2) . . ?
N1 Cs2 C13 122.8(2) . . ?
C12 Cs2 C13 23.1(2) . . ?
C16 Cs2 C13 58.2(2) . . ?
C13 Cs2 C17 76.9(2) 2_755 2_755 ?
N4 Cs2 C17 172.0(3) . 2_755 ?
N3 Cs2 C17 112.1(2) . 2_755 ?
C11 Cs2 C17 88.2(2) . 2_755 ?
C14 Cs2 C17 117.2(3) . 2_755 ?
N2 Cs2 C17 88.6(2) . 2_755 ?
N1 Cs2 C17 124.9(2) . 2_755 ?
C12 Cs2 C17 79.9(2) . 2_755 ?
C16 Cs2 C17 152.7(2) . 2_755 ?
C13 Cs2 C17 96.8(2) . 2_755 ?
C13 Cs2A C13 160.0(3) 2_755 . ?
C13 Cs2A C14 158.6(5) 2_755 . ?
C13 Cs2A C14 23.3(2) . . ?
C13 Cs2A C14 23.4(2) 2_755 2_755 ?
C13 Cs2A C14 142.2(3) . 2_755 ?
C14 Cs2A C14 160.6(3) . 2_755 ?
C13 Cs2A C12 160.8(5) 2_755 . ?
C13 Cs2A C12 24.1(2) . . ?
C14 Cs2A C12 38.9(2) . . ?
C14 Cs2A C12 138.0(4) 2_755 . ?
C13 Cs2A N3 159.8(4) 2_755 . ?
C13 Cs2A N3 37.6(2) . . ?
C14 Cs2A N3 23.43(19) . . ?
C14 Cs2A N3 172.8(5) 2_755 . ?
C12 Cs2A N3 37.4(2) . . ?
C13 Cs2A C17 79.1(3) 2_755 2_755 ?
C13 Cs2A C17 102.9(4) . 2_755 ?
C14 Cs2A C17 121.7(4) . 2_755 ?
C14 Cs2A C17 61.7(3) 2_755 2_755 ?
C12 Cs2A C17 82.9(4) . 2_755 ?
N3 Cs2A C17 111.3(4) . 2_755 ?
C13 Cs2A N4 107.9(4) 2_755 . ?
C13 Cs2A N4 76.5(3) . . ?
C14 Cs2A N4 54.1(3) . . ?
C14 Cs2A N4 129.2(4) 2_755 . ?
C12 Cs2A N4 91.3(3) . . ?
N3 Cs2A N4 57.2(2) . . ?
C17 Cs2A N4 161.7(4) 2_755 . ?
C13 Cs2A C11 160.7(5) 2_755 . ?
C13 Cs2A C11 37.8(2) . . ?
C14 Cs2A C11 38.4(2) . . ?
C14 Cs2A C11 150.0(5) 2_755 . ?
C12 Cs2A C11 22.2(2) . . ?
N3 Cs2A C11 23.09(18) . . ?
C17 Cs2A C11 88.4(4) 2_755 . ?
N4 Cs2A C11 80.1(3) . . ?
C13 Cs2A C16 62.5(3) 2_755 2_755 ?
C13 Cs2A C16 112.8(4) . 2_755 ?
C14 Cs2A C16 135.5(4) . 2_755 ?
C14 Cs2A C16 41.6(2) 2_755 2_755 ?
C12 Cs2A C16 98.3(4) . 2_755 ?
N3 Cs2A C16 131.8(4) . 2_755 ?
C17 Cs2A C16 22.7(2) 2_755 2_755 ?
N4 Cs2A C16 170.4(4) . 2_755 ?
C11 Cs2A C16 108.7(4) . 2_755 ?
C13 Cs2A C12 23.7(2) 2_755 2_755 ?
C13 Cs2A C12 140.7(4) . 2_755 ?
C14 Cs2A C12 135.6(5) . 2_755 ?
C14 Cs2A C12 38.0(2) 2_755 2_755 ?
C12 Cs2A C12 161.1(3) . 2_755 ?
N3 Cs2A C12 148.8(4) . 2_755 ?
C17 Cs2A C12 99.4(3) 2_755 2_755 ?
N4 Cs2A C12 91.7(4) . 2_755 ?
C11 Cs2A C12 171.8(4) . 2_755 ?
C16 Cs2A C12 79.4(3) 2_755 2_755 ?
C4 N1 C1 110.7(7) . . ?
C4 N1 Cs2 91.0(5) . . ?
C1 N1 Cs2 86.8(5) . . ?
C4 N1 H1 124.6 . . ?
C1 N1 H1 124.6 . . ?
Cs2 N1 H1 91.9 . . ?
C6 N2 C9 110.5(7) . . ?
C6 N2 Cs2 92.6(5) . . ?
C9 N2 Cs2 85.9(4) . . ?
C6 N2 H2 124.8 . . ?
C9 N2 H2 124.8 . . ?
Cs2 N2 H2 91.3 . . ?
C14 N3 C11 108.9(7) . . ?
C14 N3 Cs2 82.5(4) . . ?
C11 N3 Cs2 81.2(5) . . ?
C14 N3 Cs2A 74.9(5) . . ?
C11 N3 Cs2A 79.8(5) . . ?
C14 N3 H3 125.5 . . ?
C11 N3 H3 125.5 . . ?
Cs2 N3 H3 104.2 . . ?
Cs2A N3 H3 112.1 . . ?
C16 N4 C19 110.8(7) . . ?
C16 N4 Cs2 89.0(4) . . ?
C19 N4 Cs2 90.7(5) . . ?
C16 N4 Cs2A 81.0(5) . . ?
C19 N4 Cs2A 90.6(5) . . ?
Cs2 N4 Cs2A 8.7(2) . . ?
C16 N4 H4 124.6 . . ?
C19 N4 H4 124.6 . . ?
Cs2 N4 H4 90.2 . . ?
Cs2A N4 H4 97.4 . . ?
C30 O1 C33 117.2(8) . . ?
C30 O1 Cs1 89.2(5) . . ?
C33 O1 Cs1 102.7(6) . . ?
C35 O2 C34 110.8(6) . . ?
C35 O2 Cs1 138.0(4) . . ?
C34 O2 Cs1 111.2(5) . . ?
C50 O3 C63 111.6(6) . . ?
C50 O3 Cs1 144.1(4) . . ?
C63 O3 Cs1 103.0(4) . . ?
C65 O4 C64 117.2(6) . . ?
C43 O5 Cs1 158.9(5) . . ?
C57 O6 Cs1 165.8(5) . . ?
N1 C1 C2 106.0(8) . . ?
N1 C1 C20 122.8(7) . . ?
C2 C1 C20 131.0(8) . . ?
N1 C1 Cs2 71.2(4) . . ?
C2 C1 Cs2 95.7(5) . . ?
C20 C1 Cs2 103.2(5) . . ?
C3 C2 C1 107.5(8) . . ?
C3 C2 H2A 126.3 . . ?
C1 C2 H2A 126.3 . . ?
C4 C3 C2 110.5(8) . . ?
C4 C3 H3A 124.8 . . ?
C2 C3 H3A 124.8 . . ?
C3 C4 N1 105.3(8) . . ?
C3 C4 C5 132.7(8) . . ?
N1 C4 C5 122.0(7) . . ?
C3 C4 Cs2 92.6(5) . . ?
N1 C4 Cs2 67.7(4) . . ?
C5 C4 Cs2 105.6(5) . . ?
C4 C5 C6 110.4(7) . . ?
C4 C5 C27 110.8(7) . . ?
C6 C5 C27 109.7(7) . . ?
C4 C5 C21 108.1(7) . . ?
C6 C5 C21 109.3(7) . . ?
C27 C5 C21 108.5(7) . . ?
N2 C6 C7 107.2(8) . . ?
N2 C6 C5 122.2(8) . . ?
C7 C6 C5 130.6(8) . . ?
N2 C6 Cs2 66.4(4) . . ?
C7 C6 Cs2 92.9(5) . . ?
C5 C6 Cs2 105.5(5) . . ?
C6 C7 C8 107.7(8) . . ?
C6 C7 H7 126.1 . . ?
C8 C7 H7 126.1 . . ?
C9 C8 C7 107.8(8) . . ?
C9 C8 H8 126.1 . . ?
C7 C8 H8 126.1 . . ?
C8 C9 N2 106.8(7) . . ?
C8 C9 C10 131.1(8) . . ?
N2 C9 C10 122.1(7) . . ?
C8 C9 Cs2 95.4(5) . . ?
N2 C9 Cs2 71.7(4) . . ?
C10 C9 Cs2 99.3(5) . . ?
C9 C10 C11 110.6(7) . . ?
C9 C10 C23 110.3(7) . . ?
C11 C10 C23 111.6(7) . . ?
C9 C10 C22 108.4(7) . . ?
C11 C10 C22 107.9(7) . . ?
C23 C10 C22 108.0(8) . . ?
C12 C11 N3 108.3(7) . . ?
C12 C11 C10 131.5(8) . . ?
N3 C11 C10 120.1(8) . . ?
C12 C11 Cs2 84.8(5) . . ?
N3 C11 Cs2 75.0(4) . . ?
C10 C11 Cs2 108.7(5) . . ?
C12 C11 Cs2A 76.0(5) . . ?
N3 C11 Cs2A 77.1(5) . . ?
C10 C11 Cs2A 115.4(5) . . ?
C11 C12 C13 107.6(8) . . ?
C11 C12 Cs2A 81.8(5) . . ?
C13 C12 Cs2A 75.0(6) . . ?
C11 C12 Cs2A 99.4(6) . 2_755 ?
C13 C12 Cs2A 62.8(5) . 2_755 ?
C11 C12 Cs2 73.2(5) . . ?
C13 C12 Cs2 79.3(5) . . ?
C11 C12 Cs2 107.6(6) . 2_755 ?
C13 C12 Cs2 59.9(5) . 2_755 ?
C11 C12 H12 126.2 . . ?
C13 C12 H12 126.2 . . ?
Cs2A C12 H12 109.9 . . ?
Cs2A C12 H12 104.4 2_755 . ?
Cs2 C12 H12 113.7 . . ?
Cs2 C12 H12 99.7 2_755 . ?
C14 C13 C12 109.0(8) . . ?
C14 C13 Cs2A 89.7(6) . 2_755 ?
C12 C13 Cs2A 93.5(6) . 2_755 ?
C14 C13 Cs2 96.7(5) . 2_755 ?
C12 C13 Cs2 97.6(6) . 2_755 ?
C14 C13 Cs2A 79.3(5) . . ?
C12 C13 Cs2A 80.9(6) . . ?
C14 C13 Cs2 73.6(5) . . ?
C12 C13 Cs2 77.7(5) . . ?
C14 C13 H13 125.5 . . ?
C12 C13 H13 125.5 . . ?
Cs2A C13 H13 87.2 2_755 . ?
Cs2 C13 H13 77.7 2_755 . ?
Cs2A C13 H13 107.2 . . ?
Cs2 C13 H13 115.3 . . ?
C13 C14 N3 106.1(7) . . ?
C13 C14 C15 132.1(8) . . ?
N3 C14 C15 121.8(7) . . ?
C13 C14 Cs2A 77.3(5) . . ?
N3 C14 Cs2A 81.7(5) . . ?
C15 C14 Cs2A 107.7(5) . . ?
C13 C14 Cs2A 66.8(5) . 2_755 ?
N3 C14 Cs2A 100.3(5) . 2_755 ?
C15 C14 Cs2A 102.0(5) . 2_755 ?
C13 C14 Cs2 84.1(5) . . ?
N3 C14 Cs2 73.8(4) . . ?
C15 C14 Cs2 107.7(5) . . ?
C13 C14 Cs2 61.4(5) . 2_755 ?
N3 C14 Cs2 107.4(5) . 2_755 ?
C15 C14 Cs2 101.1(5) . 2_755 ?
C14 C15 C16 109.6(6) . . ?
C14 C15 C24 108.4(7) . . ?
C16 C15 C24 108.3(7) . . ?
C14 C15 C68 112.2(7) . . ?
C16 C15 C68 110.0(7) . . ?
C24 C15 C68 108.2(6) . . ?
N4 C16 C17 107.3(7) . . ?
N4 C16 C15 121.6(7) . . ?
C17 C16 C15 131.1(8) . . ?
N4 C16 Cs2A 93.6(5) . 2_755 ?
C17 C16 Cs2A 77.5(6) . 2_755 ?
C15 C16 Cs2A 98.1(5) . 2_755 ?
N4 C16 Cs2A 76.6(4) . . ?
C17 C16 Cs2A 90.3(6) . . ?
C15 C16 Cs2A 100.1(5) . . ?
N4 C16 Cs2 68.4(4) . . ?
C17 C16 Cs2 95.6(5) . . ?
C15 C16 Cs2 101.5(5) . . ?
N4 C16 Cs2 100.9(5) . 2_755 ?
C17 C16 Cs2 73.0(5) . 2_755 ?
C15 C16 Cs2 96.2(5) . 2_755 ?
C16 C17 C18 107.5(8) . . ?
C16 C17 Cs2A 79.8(5) . 2_755 ?
C18 C17 Cs2A 93.6(6) . 2_755 ?
C16 C17 Cs2 85.5(5) . 2_755 ?
C18 C17 Cs2 98.2(6) . 2_755 ?
C16 C17 Cs2A 68.6(5) . . ?
C18 C17 Cs2A 84.7(6) . . ?
C16 C17 H17 126.2 . . ?
C18 C17 H17 126.2 . . ?
Cs2A C17 H17 95.5 2_755 . ?
Cs2 C17 H17 86.9 2_755 . ?
Cs2A C17 H17 112.8 . . ?
C19 C18 C17 109.0(8) . . ?
C19 C18 Cs2A 89.6(6) . 2_755 ?
C17 C18 Cs2A 65.0(6) . 2_755 ?
C19 C18 H18 125.5 . . ?
C17 C18 H18 125.5 . . ?
Cs2A C18 H18 111.7 2_755 . ?
C18 C19 N4 105.4(8) . . ?
C18 C19 C20 131.4(9) . . ?
N4 C19 C20 123.0(7) . . ?
C18 C19 Cs2 94.4(6) . . ?
N4 C19 Cs2 66.7(4) . . ?
C20 C19 Cs2 106.4(5) . . ?
C18 C19 Cs2A 86.5(6) . . ?
N4 C19 Cs2A 67.9(5) . . ?
C20 C19 Cs2A 112.9(5) . . ?
C1 C20 C19 110.7(7) . . ?
C1 C20 C25 110.1(7) . . ?
C19 C20 C25 109.1(8) . . ?
C1 C20 C26 109.9(8) . . ?
C19 C20 C26 109.1(7) . . ?
C25 C20 C26 107.8(7) . . ?
C5 C21 H21A 109.5 . . ?
C5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C10 C22 H22A 109.5 . . ?
C10 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C10 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C10 C23 H23A 109.5 . . ?
C10 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C10 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C15 C24 H24A 109.5 . . ?
C15 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C15 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 116.8(8) . . ?
C28 C27 C5 121.4(8) . . ?
C32 C27 C5 121.8(8) . . ?
C29 C28 C27 122.4(9) . . ?
C29 C28 H28 118.8 . . ?
C27 C28 H28 118.8 . . ?
C30 C29 C28 119.5(9) . . ?
C30 C29 Cs1 67.2(5) . . ?
C28 C29 Cs1 116.1(6) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
Cs1 C29 H29 87.0 . . ?
C31 C30 C29 120.1(9) . . ?
C31 C30 O1 124.0(9) . . ?
C29 C30 O1 115.9(9) . . ?
C31 C30 Cs1 107.0(6) . . ?
C29 C30 Cs1 92.0(6) . . ?
O1 C30 Cs1 68.1(5) . . ?
C30 C31 C32 119.6(10) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C31 C32 C27 121.5(9) . . ?
C31 C32 H32 119.2 . . ?
C27 C32 H32 119.2 . . ?
O1 C33 C34 107.8(9) . . ?
O1 C33 Cs1 56.6(5) . . ?
C34 C33 Cs1 99.0(6) . . ?
O1 C33 H33A 110.2 . . ?
C34 C33 H33A 110.2 . . ?
Cs1 C33 H33A 150.8 . . ?
O1 C33 H33B 110.2 . . ?
C34 C33 H33B 110.2 . . ?
Cs1 C33 H33B 61.2 . . ?
H33A C33 H33B 108.5 . . ?
O2 C34 C33 111.0(8) . . ?
O2 C34 H34A 109.4 . . ?
C33 C34 H34A 109.4 . . ?
O2 C34 H34B 109.4 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C40 C35 C36 122.2(8) . . ?
C40 C35 O2 119.2(8) . . ?
C36 C35 O2 118.6(8) . . ?
C37 C36 C35 118.0(9) . . ?
C37 C36 C62 120.4(8) . . ?
C35 C36 C62 121.6(8) . . ?
C38 C37 C36 121.0(9) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C37 C38 C39 120.5(10) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C38 C39 C40 119.9(10) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C35 C40 C39 118.3(9) . . ?
C35 C40 C41 122.9(9) . . ?
C39 C40 C41 118.7(9) . . ?
C42 C41 C40 112.3(7) . . ?
C42 C41 H41A 109.1 . . ?
C40 C41 H41A 109.1 . . ?
C42 C41 H41B 109.1 . . ?
C40 C41 H41B 109.1 . . ?
H41A C41 H41B 107.9 . . ?
C47 C42 C43 117.7(9) . . ?
C47 C42 C41 121.5(9) . . ?
C43 C42 C41 120.8(9) . . ?
C44 C43 O5 120.3(8) . . ?
C44 C43 C42 121.6(8) . . ?
O5 C43 C42 118.1(9) . . ?
C43 C44 C45 118.6(8) . . ?
C43 C44 C48 120.6(9) . . ?
C45 C44 C48 120.7(9) . . ?
C46 C45 C44 120.4(9) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C47 120.0(9) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 C42 121.8(9) . . ?
C46 C47 H47 119.1 . . ?
C42 C47 H47 119.1 . . ?
C49 C48 C44 110.7(8) . . ?
C49 C48 H48A 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C44 C48 H48B 109.5 . . ?
H48A C48 H48B 108.1 . . ?
C54 C49 C50 116.2(8) . . ?
C54 C49 C48 121.0(9) . . ?
C50 C49 C48 122.7(9) . . ?
O3 C50 C51 118.9(8) . . ?
O3 C50 C49 118.5(8) . . ?
C51 C50 C49 122.4(8) . . ?
C52 C51 C50 117.7(8) . . ?
C52 C51 C55 119.5(8) . . ?
C50 C51 C55 122.8(8) . . ?
C53 C52 C51 121.6(9) . . ?
C53 C52 H52 119.2 . . ?
C51 C52 H52 119.2 . . ?
C54 C53 C52 119.8(9) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C53 C54 C49 122.1(9) . . ?
C53 C54 H54 119.0 . . ?
C49 C54 H54 119.0 . . ?
C56 C55 C51 110.1(7) . . ?
C56 C55 H55A 109.6 . . ?
C51 C55 H55A 109.6 . . ?
C56 C55 H55B 109.6 . . ?
C51 C55 H55B 109.6 . . ?
H55A C55 H55B 108.2 . . ?
C61 C56 C57 118.3(8) . . ?
C61 C56 C55 121.9(8) . . ?
C57 C56 C55 119.8(8) . . ?
C58 C57 O6 118.7(8) . . ?
C58 C57 C56 122.2(8) . . ?
O6 C57 C56 119.1(8) . . ?
C57 C58 C59 116.7(9) . . ?
C57 C58 C62 121.4(8) . . ?
C59 C58 C62 121.7(9) . . ?
C60 C59 C58 122.3(9) . . ?
C60 C59 H59 118.8 . . ?
C58 C59 H59 118.8 . . ?
C59 C60 C61 119.2(9) . . ?
C59 C60 H60 120.4 . . ?
C61 C60 H60 120.4 . . ?
C56 C61 C60 121.3(9) . . ?
C56 C61 H61 119.4 . . ?
C60 C61 H61 119.4 . . ?
C58 C62 C36 111.0(8) . . ?
C58 C62 H62A 109.4 . . ?
C36 C62 H62A 109.4 . . ?
C58 C62 H62B 109.4 . . ?
C36 C62 H62B 109.4 . . ?
H62A C62 H62B 108.0 . . ?
O3 C63 C64 113.6(7) . . ?
O3 C63 Cs1 55.3(4) . . ?
C64 C63 Cs1 120.8(5) . . ?
O3 C63 H63A 108.8 . . ?
C64 C63 H63A 108.8 . . ?
Cs1 C63 H63A 54.2 . . ?
O3 C63 H63B 108.8 . . ?
C64 C63 H63B 108.8 . . ?
Cs1 C63 H63B 130.2 . . ?
H63A C63 H63B 107.7 . . ?
O4 C64 C63 113.9(7) . . ?
O4 C64 H64A 108.8 . . ?
C63 C64 H64A 108.8 . . ?
O4 C64 H64B 108.8 . . ?
C63 C64 H64B 108.8 . . ?
H64A C64 H64B 107.7 . . ?
C70 C65 O4 124.6(8) . . ?
C70 C65 C66 120.2(8) . . ?
O4 C65 C66 115.2(7) . . ?
C67 C66 C65 119.8(8) . . ?
C67 C66 H66 120.1 . . ?
C65 C66 H66 120.1 . . ?
C66 C67 C68 122.0(8) . . ?
C66 C67 H67 119.0 . . ?
C68 C67 H67 119.0 . . ?
C67 C68 C69 116.9(8) . . ?
C67 C68 C15 122.6(8) . . ?
C69 C68 C15 120.5(7) . . ?
C70 C69 C68 122.8(8) . . ?
C70 C69 H69 118.6 . . ?
C68 C69 H69 118.6 . . ?
C65 C70 C69 118.3(8) . . ?
C65 C70 H70 120.9 . . ?
C69 C70 H70 120.9 . . ?
C2A O1A Cs1 124.3(10) . . ?
O1A C2A C3A 109.2(13) . . ?
O1A C2A H2A1 109.8 . . ?
C3A C2A H2A1 109.8 . . ?
O1A C2A H2A2 109.8 . . ?
C3A C2A H2A2 109.8 . . ?
H2A1 C2A H2A2 108.3 . . ?
C2A C3A Cs1 84.0(9) . . ?
C2A C3A H3AA 110.0 . . ?
Cs1 C3A H3AA 159.6 . . ?
C2A C3A H3AB 109.3 . . ?
Cs1 C3A H3AB 50.6 . . ?
H3AA C3A H3AB 109.5 . . ?
C2A C3A H3AC 109.1 . . ?
Cs1 C3A H3AC 78.1 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C1B Cl1B Cs1 100.9(6) . . ?
C1B Cl3B Cs1 94.7(6) . . ?
Cl2B C1B Cl3B 112.3(9) . . ?
Cl2B C1B Cl1B 112.3(8) . . ?
Cl3B C1B Cl1B 111.3(8) . . ?
Cl2B C1B H1B 106.8 . . ?
Cl3B C1B H1B 106.8 . . ?
Cl1B C1B H1B 106.8 . . ?
C1C Cl1C Cs1 114.0(8) . . ?
Cl1C C1C Cl3C 114.4(9) . . ?
Cl1C C1C Cl2C 114.5(9) . . ?
Cl3C C1C Cl2C 112.9(9) . . ?
Cl1C C1C H1C 104.5 . . ?
Cl3C C1C H1C 104.5 . . ?
Cl2C C1C H1C 104.5 . . ?

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
Cs2A Cs2 N1 C4 128(4) . . . . ?
C13 Cs2 N1 C4 65.3(5) 2_755 . . . ?
N4 Cs2 N1 C4 -179.2(5) . . . . ?
N3 Cs2 N1 C4 -123.5(5) . . . . ?
C11 Cs2 N1 C4 -103.6(5) . . . . ?
C14 Cs2 N1 C4 -143.1(5) . . . . ?
N2 Cs2 N1 C4 -68.4(5) . . . . ?
C12 Cs2 N1 C4 -108.9(5) . . . . ?
C16 Cs2 N1 C4 -179.0(5) . . . . ?
C13 Cs2 N1 C4 -136.4(5) . . . . ?
C17 Cs2 N1 C4 -7.8(6) 2_755 . . . ?
C13 Cs2 N1 C1 -45.4(5) 2_755 . . . ?
N4 Cs2 N1 C1 70.1(5) . . . . ?
N3 Cs2 N1 C1 125.8(5) . . . . ?
C11 Cs2 N1 C1 145.7(5) . . . . ?
C14 Cs2 N1 C1 106.2(5) . . . . ?
N2 Cs2 N1 C1 -179.1(5) . . . . ?
C12 Cs2 N1 C1 140.4(5) . . . . ?
C16 Cs2 N1 C1 70.3(5) . . . . ?
C13 Cs2 N1 C1 112.9(5) . . . . ?
C17 Cs2 N1 C1 -118.5(5) 2_755 . . . ?
C13 Cs2 N2 C6 7.5(6) 2_755 . . . ?
N4 Cs2 N2 C6 121.9(5) . . . . ?
N3 Cs2 N2 C6 177.9(6) . . . . ?
C11 Cs2 N2 C6 -154.3(6) . . . . ?
C14 Cs2 N2 C6 176.9(5) . . . . ?
N1 Cs2 N2 C6 68.9(5) . . . . ?
C12 Cs2 N2 C6 -145.4(5) . . . . ?
C16 Cs2 N2 C6 139.9(5) . . . . ?
C13 Cs2 N2 C6 -162.3(5) . . . . ?
C17 Cs2 N2 C6 -65.5(5) 2_755 . . . ?
C13 Cs2 N2 C9 117.9(5) 2_755 . . . ?
N4 Cs2 N2 C9 -127.7(5) . . . . ?
N3 Cs2 N2 C9 -71.7(4) . . . . ?
C11 Cs2 N2 C9 -43.9(4) . . . . ?
C14 Cs2 N2 C9 -72.7(5) . . . . ?
N1 Cs2 N2 C9 179.3(5) . . . . ?
C12 Cs2 N2 C9 -35.0(4) . . . . ?
C16 Cs2 N2 C9 -109.7(5) . . . . ?
C13 Cs2 N2 C9 -51.9(5) . . . . ?
C17 Cs2 N2 C9 44.9(5) 2_755 . . . ?
N4 Cs2 N3 C14 -70.6(4) . . . . ?
C11 Cs2 N3 C14 110.6(7) . . . . ?
N2 Cs2 N3 C14 -177.6(5) . . . . ?
N1 Cs2 N3 C14 -125.1(5) . . . . ?
C12 Cs2 N3 C14 75.3(5) . . . . ?
C16 Cs2 N3 C14 -44.4(4) . . . . ?
C13 Cs2 N3 C14 36.7(5) . . . . ?
C17 Cs2 N3 C14 107.8(5) 2_755 . . . ?
N4 Cs2 N3 C11 178.8(5) . . . . ?
C14 Cs2 N3 C11 -110.6(7) . . . . ?
N2 Cs2 N3 C11 71.8(5) . . . . ?
N1 Cs2 N3 C11 124.3(5) . . . . ?
C12 Cs2 N3 C11 -35.3(5) . . . . ?
C16 Cs2 N3 C11 -155.0(5) . . . . ?
C13 Cs2 N3 C11 -73.9(5) . . . . ?
C17 Cs2 N3 C11 -2.8(5) 2_755 . . . ?
N4 Cs2 N3 Cs2A -101(2) . . . . ?
C11 Cs2 N3 Cs2A 81(2) . . . . ?
C14 Cs2 N3 Cs2A -30(2) . . . . ?
N2 Cs2 N3 Cs2A 152(2) . . . . ?
N1 Cs2 N3 Cs2A -155(2) . . . . ?
C12 Cs2 N3 Cs2A 45(2) . . . . ?
C16 Cs2 N3 Cs2A -74(2) . . . . ?
C13 Cs2 N3 Cs2A 7(2) . . . . ?
C17 Cs2 N3 Cs2A 78(2) 2_755 . . . ?
Cs2 Cs2A N3 C14 -149(2) . . . . ?
C13 Cs2A N3 C14 -120.6(15) 2_755 . . . ?
C13 Cs2A N3 C14 37.9(5) . . . . ?
C12 Cs2A N3 C14 78.1(5) . . . . ?
C17 Cs2A N3 C14 121.4(5) 2_755 . . . ?
N4 Cs2A N3 C14 -74.5(5) . . . . ?
C11 Cs2A N3 C14 113.0(7) . . . . ?
C16 Cs2A N3 C14 109.9(6) 2_755 . . . ?
C12 Cs2A N3 C14 -69.8(8) 2_755 . . . ?
Cs2 Cs2A N3 C11 98(2) . . . . ?
C13 Cs2A N3 C11 126.4(15) 2_755 . . . ?
C13 Cs2A N3 C11 -75.1(5) . . . . ?
C14 Cs2A N3 C11 -113.0(7) . . . . ?
C12 Cs2A N3 C11 -34.9(5) . . . . ?
C17 Cs2A N3 C11 8.4(5) 2_755 . . . ?
N4 Cs2A N3 C11 172.5(5) . . . . ?
C16 Cs2A N3 C11 -3.0(6) 2_755 . . . ?
C12 Cs2A N3 C11 177.2(7) 2_755 . . . ?
C13 Cs2A N3 Cs2 28.4(12) 2_755 . . . ?
C13 Cs2A N3 Cs2 -173(2) . . . . ?
C14 Cs2A N3 Cs2 149(2) . . . . ?
C12 Cs2A N3 Cs2 -133(2) . . . . ?
C17 Cs2A N3 Cs2 -90(2) 2_755 . . . ?
N4 Cs2A N3 Cs2 74(2) . . . . ?
C11 Cs2A N3 Cs2 -98(2) . . . . ?
C16 Cs2A N3 Cs2 -101(2) 2_755 . . . ?
C12 Cs2A N3 Cs2 79(2) 2_755 . . . ?
C13 Cs2 N4 C16 -105.5(5) 2_755 . . . ?
N3 Cs2 N4 C16 71.9(5) . . . . ?
C11 Cs2 N4 C16 72.4(5) . . . . ?
C14 Cs2 N4 C16 44.4(4) . . . . ?
N2 Cs2 N4 C16 127.8(5) . . . . ?
N1 Cs2 N4 C16 179.4(5) . . . . ?
C12 Cs2 N4 C16 52.0(5) . . . . ?
C13 Cs2 N4 C16 35.5(5) . . . . ?
C13 Cs2 N4 C19 5.2(5) 2_755 . . . ?
N3 Cs2 N4 C19 -177.4(5) . . . . ?
C11 Cs2 N4 C19 -176.9(5) . . . . ?
C14 Cs2 N4 C19 155.1(5) . . . . ?
N2 Cs2 N4 C19 -121.4(5) . . . . ?
N1 Cs2 N4 C19 -69.8(5) . . . . ?
C12 Cs2 N4 C19 162.7(5) . . . . ?
C16 Cs2 N4 C19 110.7(7) . . . . ?
C13 Cs2 N4 C19 146.2(5) . . . . ?
C13 Cs2 N4 Cs2A -84(2) 2_755 . . . ?
N3 Cs2 N4 Cs2A 94(2) . . . . ?
C11 Cs2 N4 Cs2A 94(2) . . . . ?
C14 Cs2 N4 Cs2A 66.0(19) . . . . ?
N2 Cs2 N4 Cs2A 149(2) . . . . ?
N1 Cs2 N4 Cs2A -159(2) . . . . ?
C12 Cs2 N4 Cs2A 73.6(19) . . . . ?
C16 Cs2 N4 Cs2A 22(2) . . . . ?
C13 Cs2 N4 Cs2A 57.2(19) . . . . ?
Cs2 Cs2A N4 C16 158(2) . . . . ?
C13 Cs2A N4 C16 -118.7(5) 2_755 . . . ?
C13 Cs2A N4 C16 41.0(5) . . . . ?
C14 Cs2A N4 C16 48.2(5) . . . . ?
C14 Cs2A N4 C16 -107.6(6) 2_755 . . . ?
C12 Cs2A N4 C16 60.2(5) . . . . ?
N3 Cs2A N4 C16 76.4(5) . . . . ?
C17 Cs2A N4 C16 131.1(13) 2_755 . . . ?
C11 Cs2A N4 C16 79.4(5) . . . . ?
C12 Cs2A N4 C16 -101.1(5) 2_755 . . . ?
Cs2 Cs2A N4 C19 -91(2) . . . . ?
C13 Cs2A N4 C19 -7.8(6) 2_755 . . . ?
C13 Cs2A N4 C19 151.9(5) . . . . ?
C14 Cs2A N4 C19 159.1(5) . . . . ?
C14 Cs2A N4 C19 3.3(7) 2_755 . . . ?
C12 Cs2A N4 C19 171.1(5) . . . . ?
N3 Cs2A N4 C19 -172.6(5) . . . . ?
C17 Cs2A N4 C19 -118.0(13) 2_755 . . . ?
C11 Cs2A N4 C19 -169.7(5) . . . . ?
C12 Cs2A N4 C19 9.8(5) 2_755 . . . ?
C13 Cs2A N4 Cs2 83.2(19) 2_755 . . . ?
C13 Cs2A N4 Cs2 -117(2) . . . . ?
C14 Cs2A N4 Cs2 -110(2) . . . . ?
C14 Cs2A N4 Cs2 94(2) 2_755 . . . ?
C12 Cs2A N4 Cs2 -98(2) . . . . ?
N3 Cs2A N4 Cs2 -82(2) . . . . ?
C17 Cs2A N4 Cs2 -27.0(12) 2_755 . . . ?
C11 Cs2A N4 Cs2 -79(2) . . . . ?
C12 Cs2A N4 Cs2 101(2) 2_755 . . . ?
O1A Cs1 O1 C30 -84.4(6) . . . . ?
O5 Cs1 O1 C30 -153.7(6) . . . . ?
O3 Cs1 O1 C30 -174.0(5) . . . . ?
Cl1C Cs1 O1 C30 71.3(6) . . . . ?
O6 Cs1 O1 C30 145.6(5) . . . . ?
Cl1 Cs1 O1 C30 8.9(6) . . . . ?
O2 Cs1 O1 C30 166.4(6) . . . . ?
Cl1B Cs1 O1 C30 79.4(6) . . . . ?
C63 Cs1 O1 C30 -149.5(6) . . . . ?
C3A Cs1 O1 C30 -84.8(6) . . . . ?
O1A Cs1 O1 C33 157.9(6) . . . . ?
O5 Cs1 O1 C33 88.6(6) . . . . ?
O3 Cs1 O1 C33 68.3(6) . . . . ?
Cl1C Cs1 O1 C33 -46.4(6) . . . . ?
O6 Cs1 O1 C33 27.9(6) . . . . ?
Cl1 Cs1 O1 C33 -108.8(5) . . . . ?
C30 Cs1 O1 C33 -117.7(8) . . . . ?
O2 Cs1 O1 C33 48.7(5) . . . . ?
Cl1B Cs1 O1 C33 -38.3(6) . . . . ?
C63 Cs1 O1 C33 92.8(7) . . . . ?
C3A Cs1 O1 C33 157.5(6) . . . . ?
O1A Cs1 O2 C35 62.7(8) . . . . ?
O5 Cs1 O2 C35 35.2(7) . . . . ?
O3 Cs1 O2 C35 -6.7(8) . . . . ?
Cl1C Cs1 O2 C35 -121.0(8) . . . . ?
O6 Cs1 O2 C35 -46.2(7) . . . . ?
O1 Cs1 O2 C35 160.9(8) . . . . ?
Cl1 Cs1 O2 C35 -160.7(7) . . . . ?
C30 Cs1 O2 C35 166.4(8) . . . . ?
Cl1B Cs1 O2 C35 -120.5(8) . . . . ?
C63 Cs1 O2 C35 -2.7(8) . . . . ?
C3A Cs1 O2 C35 93.2(8) . . . . ?
O1A Cs1 O2 C34 -116.7(6) . . . . ?
O5 Cs1 O2 C34 -144.2(6) . . . . ?
O3 Cs1 O2 C34 174.0(6) . . . . ?
Cl1C Cs1 O2 C34 59.7(6) . . . . ?
O6 Cs1 O2 C34 134.4(6) . . . . ?
O1 Cs1 O2 C34 -18.5(6) . . . . ?
Cl1 Cs1 O2 C34 19.9(7) . . . . ?
C30 Cs1 O2 C34 -12.9(6) . . . . ?
Cl1B Cs1 O2 C34 60.2(6) . . . . ?
C63 Cs1 O2 C34 177.9(6) . . . . ?
C3A Cs1 O2 C34 -86.1(6) . . . . ?
O1A Cs1 O3 C50 -115.2(9) . . . . ?
O5 Cs1 O3 C50 -33.1(8) . . . . ?
Cl1C Cs1 O3 C50 93.3(9) . . . . ?
O6 Cs1 O3 C50 42.5(8) . . . . ?
O1 Cs1 O3 C50 -8.7(10) . . . . ?
Cl1 Cs1 O3 C50 168.1(8) . . . . ?
C30 Cs1 O3 C50 -16.5(13) . . . . ?
O2 Cs1 O3 C50 6.0(9) . . . . ?
Cl1B Cs1 O3 C50 82.5(9) . . . . ?
C63 Cs1 O3 C50 -164.2(11) . . . . ?
C3A Cs1 O3 C50 -89.5(9) . . . . ?
O1A Cs1 O3 C63 49.1(5) . . . . ?
O5 Cs1 O3 C63 131.1(5) . . . . ?
Cl1C Cs1 O3 C63 -102.4(5) . . . . ?
O6 Cs1 O3 C63 -153.2(5) . . . . ?
O1 Cs1 O3 C63 155.6(4) . . . . ?
Cl1 Cs1 O3 C63 -27.7(5) . . . . ?
C30 Cs1 O3 C63 147.7(7) . . . . ?
O2 Cs1 O3 C63 170.2(5) . . . . ?
Cl1B Cs1 O3 C63 -113.2(5) . . . . ?
C3A Cs1 O3 C63 74.7(5) . . . . ?
O1A Cs1 O5 C43 -23.6(16) . . . . ?
O3 Cs1 O5 C43 -101.1(16) . . . . ?
Cl1C Cs1 O5 C43 165.2(15) . . . . ?
O6 Cs1 O5 C43 -167.3(16) . . . . ?
O1 Cs1 O5 C43 94.3(16) . . . . ?
Cl1 Cs1 O5 C43 -16.1(18) . . . . ?
C30 Cs1 O5 C43 83.9(16) . . . . ?
O2 Cs1 O5 C43 131.8(16) . . . . ?
Cl1B Cs1 O5 C43 160.6(15) . . . . ?
C63 Cs1 O5 C43 -84.1(16) . . . . ?
C3A Cs1 O5 C43 17.0(16) . . . . ?
O1A Cs1 O6 C57 119(2) . . . . ?
O5 Cs1 O6 C57 161(2) . . . . ?
O3 Cs1 O6 C57 94(2) . . . . ?
Cl1C Cs1 O6 C57 -39(2) . . . . ?
O1 Cs1 O6 C57 -116(2) . . . . ?
Cl1 Cs1 O6 C57 -7(2) . . . . ?
C30 Cs1 O6 C57 -102(2) . . . . ?
O2 Cs1 O6 C57 -136(2) . . . . ?
Cl1B Cs1 O6 C57 -47(2) . . . . ?
C63 Cs1 O6 C57 84(2) . . . . ?
C3A Cs1 O6 C57 166(2) . . . . ?
C4 N1 C1 C2 0.9(9) . . . . ?
Cs2 N1 C1 C2 90.7(6) . . . . ?
C4 N1 C1 C20 176.3(7) . . . . ?
Cs2 N1 C1 C20 -93.8(8) . . . . ?
C4 N1 C1 Cs2 -89.8(6) . . . . ?
C13 Cs2 C1 N1 132.1(5) 2_755 . . . ?
N4 Cs2 C1 N1 -95.3(5) . . . . ?
N3 Cs2 C1 N1 -55.5(5) . . . . ?
C11 Cs2 C1 N1 -39.1(5) . . . . ?
C14 Cs2 C1 N1 -79.1(5) . . . . ?
N2 Cs2 C1 N1 0.7(4) . . . . ?
C12 Cs2 C1 N1 -53.3(6) . . . . ?
C16 Cs2 C1 N1 -105.1(5) . . . . ?
C13 Cs2 C1 N1 -82.6(5) . . . . ?
C17 Cs2 C1 N1 78.3(5) 2_755 . . . ?
C13 Cs2 C1 C2 27.1(6) 2_755 . . . ?
N4 Cs2 C1 C2 159.7(6) . . . . ?
N3 Cs2 C1 C2 -160.5(6) . . . . ?
C11 Cs2 C1 C2 -144.1(6) . . . . ?
C14 Cs2 C1 C2 175.9(6) . . . . ?
N2 Cs2 C1 C2 -104.2(6) . . . . ?
N1 Cs2 C1 C2 -105.0(8) . . . . ?
C12 Cs2 C1 C2 -158.3(6) . . . . ?
C16 Cs2 C1 C2 149.9(6) . . . . ?
C13 Cs2 C1 C2 172.4(5) . . . . ?
C17 Cs2 C1 C2 -26.7(7) 2_755 . . . ?
C13 Cs2 C1 C20 -107.4(6) 2_755 . . . ?
N4 Cs2 C1 C20 25.2(5) . . . . ?
N3 Cs2 C1 C20 65.0(5) . . . . ?
C11 Cs2 C1 C20 81.5(6) . . . . ?
C14 Cs2 C1 C20 41.4(6) . . . . ?
N2 Cs2 C1 C20 121.3(5) . . . . ?
N1 Cs2 C1 C20 120.6(8) . . . . ?
C12 Cs2 C1 C20 67.2(7) . . . . ?
C16 Cs2 C1 C20 15.4(5) . . . . ?
C13 Cs2 C1 C20 37.9(6) . . . . ?
C17 Cs2 C1 C20 -161.1(5) 2_755 . . . ?
N1 C1 C2 C3 -1.8(9) . . . . ?
C20 C1 C2 C3 -176.8(9) . . . . ?
Cs2 C1 C2 C3 70.2(7) . . . . ?
C1 C2 C3 C4 2.2(10) . . . . ?
C2 C3 C4 N1 -1.7(10) . . . . ?
C2 C3 C4 C5 176.7(9) . . . . ?
C2 C3 C4 Cs2 -69.3(7) . . . . ?
C1 N1 C4 C3 0.5(9) . . . . ?
Cs2 N1 C4 C3 -86.5(6) . . . . ?
C1 N1 C4 C5 -178.1(7) . . . . ?
Cs2 N1 C4 C5 95.0(7) . . . . ?
C1 N1 C4 Cs2 87.0(6) . . . . ?
C13 Cs2 C4 C3 -7.4(6) 2_755 . . . ?
N4 Cs2 C4 C3 106.1(6) . . . . ?
N3 Cs2 C4 C3 163.2(5) . . . . ?
C11 Cs2 C4 C3 -173.1(5) . . . . ?
C14 Cs2 C4 C3 147.3(5) . . . . ?
N2 Cs2 C4 C3 -158.0(6) . . . . ?
N1 Cs2 C4 C3 105.5(8) . . . . ?
C12 Cs2 C4 C3 -168.7(5) . . . . ?
C16 Cs2 C4 C3 106.5(6) . . . . ?
C13 Cs2 C4 C3 162.9(6) . . . . ?
C17 Cs2 C4 C3 -81.1(6) 2_755 . . . ?
C13 Cs2 C4 N1 -112.8(5) 2_755 . . . ?
N4 Cs2 C4 N1 0.7(5) . . . . ?
N3 Cs2 C4 N1 57.7(5) . . . . ?
C11 Cs2 C4 N1 81.4(5) . . . . ?
C14 Cs2 C4 N1 41.8(5) . . . . ?
N2 Cs2 C4 N1 96.5(5) . . . . ?
C12 Cs2 C4 N1 85.8(5) . . . . ?
C16 Cs2 C4 N1 1.0(5) . . . . ?
C13 Cs2 C4 N1 57.4(6) . . . . ?
C17 Cs2 C4 N1 173.4(5) 2_755 . . . ?
C13 Cs2 C4 C5 128.4(5) 2_755 . . . ?
N4 Cs2 C4 C5 -118.1(5) . . . . ?
N3 Cs2 C4 C5 -61.0(5) . . . . ?
C11 Cs2 C4 C5 -37.3(6) . . . . ?
C14 Cs2 C4 C5 -76.9(6) . . . . ?
N2 Cs2 C4 C5 -22.2(5) . . . . ?
N1 Cs2 C4 C5 -118.7(7) . . . . ?
C12 Cs2 C4 C5 -32.9(6) . . . . ?
C16 Cs2 C4 C5 -117.7(5) . . . . ?
C13 Cs2 C4 C5 -61.3(6) . . . . ?
C17 Cs2 C4 C5 54.7(5) 2_755 . . . ?
C3 C4 C5 C6 106.9(11) . . . . ?
N1 C4 C5 C6 -75.0(10) . . . . ?
Cs2 C4 C5 C6 -1.8(8) . . . . ?
C3 C4 C5 C27 -131.4(10) . . . . ?
N1 C4 C5 C27 46.7(10) . . . . ?
Cs2 C4 C5 C27 119.9(6) . . . . ?
C3 C4 C5 C21 -12.6(13) . . . . ?
N1 C4 C5 C21 165.5(7) . . . . ?
Cs2 C4 C5 C21 -121.4(6) . . . . ?
C9 N2 C6 C7 -1.1(9) . . . . ?
Cs2 N2 C6 C7 85.5(6) . . . . ?
C9 N2 C6 C5 179.3(7) . . . . ?
Cs2 N2 C6 C5 -94.1(7) . . . . ?
C9 N2 C6 Cs2 -86.6(6) . . . . ?
C4 C5 C6 N2 73.4(10) . . . . ?
C27 C5 C6 N2 -48.9(10) . . . . ?
C21 C5 C6 N2 -167.7(7) . . . . ?
C4 C5 C6 C7 -106.0(10) . . . . ?
C27 C5 C6 C7 131.6(9) . . . . ?
C21 C5 C6 C7 12.8(13) . . . . ?
C4 C5 C6 Cs2 1.8(8) . . . . ?
C27 C5 C6 Cs2 -120.5(6) . . . . ?
C21 C5 C6 Cs2 120.7(6) . . . . ?
C13 Cs2 C6 N2 -173.7(5) 2_755 . . . ?
N4 Cs2 C6 N2 -59.3(5) . . . . ?
N3 Cs2 C6 N2 -1.8(5) . . . . ?
C11 Cs2 C6 N2 21.7(5) . . . . ?
C14 Cs2 C6 N2 -3.2(5) . . . . ?
N1 Cs2 C6 N2 -96.3(5) . . . . ?
C12 Cs2 C6 N2 33.5(5) . . . . ?
C16 Cs2 C6 N2 -45.2(6) . . . . ?
C13 Cs2 C6 N2 19.1(6) . . . . ?
C17 Cs2 C6 N2 112.6(5) 2_755 . . . ?
C13 Cs2 C6 C7 78.8(6) 2_755 . . . ?
N4 Cs2 C6 C7 -166.8(6) . . . . ?
N3 Cs2 C6 C7 -109.4(6) . . . . ?
C11 Cs2 C6 C7 -85.8(6) . . . . ?
C14 Cs2 C6 C7 -110.7(6) . . . . ?
N2 Cs2 C6 C7 -107.5(8) . . . . ?
N1 Cs2 C6 C7 156.2(7) . . . . ?
C12 Cs2 C6 C7 -74.0(6) . . . . ?
C16 Cs2 C6 C7 -152.8(6) . . . . ?
C13 Cs2 C6 C7 -88.4(6) . . . . ?
C17 Cs2 C6 C7 5.1(6) 2_755 . . . ?
C13 Cs2 C6 C5 -54.9(6) 2_755 . . . ?
N4 Cs2 C6 C5 59.5(6) . . . . ?
N3 Cs2 C6 C5 116.9(5) . . . . ?
C11 Cs2 C6 C5 140.5(6) . . . . ?
C14 Cs2 C6 C5 115.6(5) . . . . ?
N2 Cs2 C6 C5 118.8(8) . . . . ?
N1 Cs2 C6 C5 22.5(5) . . . . ?
C12 Cs2 C6 C5 152.3(5) . . . . ?
C16 Cs2 C6 C5 73.5(6) . . . . ?
C13 Cs2 C6 C5 137.9(5) . . . . ?
C17 Cs2 C6 C5 -128.6(5) 2_755 . . . ?
N2 C6 C7 C8 0.8(10) . . . . ?
C5 C6 C7 C8 -179.7(8) . . . . ?
Cs2 C6 C7 C8 67.0(7) . . . . ?
C6 C7 C8 C9 -0.2(10) . . . . ?
C7 C8 C9 N2 -0.5(9) . . . . ?
C7 C8 C9 C10 179.7(8) . . . . ?
C7 C8 C9 Cs2 -73.0(6) . . . . ?
C6 N2 C9 C8 1.0(9) . . . . ?
Cs2 N2 C9 C8 -90.2(6) . . . . ?
C6 N2 C9 C10 -179.1(7) . . . . ?
Cs2 N2 C9 C10 89.6(7) . . . . ?
C6 N2 C9 Cs2 91.2(6) . . . . ?
C13 Cs2 C9 C8 26.8(7) 2_755 . . . ?
N4 Cs2 C9 C8 159.7(5) . . . . ?
N3 Cs2 C9 C8 -159.8(6) . . . . ?
C11 Cs2 C9 C8 -133.8(7) . . . . ?
C14 Cs2 C9 C8 -150.4(6) . . . . ?
N2 Cs2 C9 C8 105.9(7) . . . . ?
N1 Cs2 C9 C8 105.3(6) . . . . ?
C12 Cs2 C9 C8 -115.0(6) . . . . ?
C16 Cs2 C9 C8 -177.9(5) . . . . ?
C13 Cs2 C9 C8 -127.6(6) . . . . ?
C17 Cs2 C9 C8 -26.5(5) 2_755 . . . ?
C13 Cs2 C9 N2 -79.1(5) 2_755 . . . ?
N4 Cs2 C9 N2 53.8(5) . . . . ?
N3 Cs2 C9 N2 94.2(5) . . . . ?
C11 Cs2 C9 N2 120.3(5) . . . . ?
C14 Cs2 C9 N2 103.7(5) . . . . ?
N1 Cs2 C9 N2 -0.6(4) . . . . ?
C12 Cs2 C9 N2 139.1(5) . . . . ?
C16 Cs2 C9 N2 76.2(5) . . . . ?
C13 Cs2 C9 N2 126.5(5) . . . . ?
C17 Cs2 C9 N2 -132.4(5) 2_755 . . . ?
C13 Cs2 C9 C10 160.0(5) 2_755 . . . ?
N4 Cs2 C9 C10 -67.0(5) . . . . ?
N3 Cs2 C9 C10 -26.6(5) . . . . ?
C11 Cs2 C9 C10 -0.6(5) . . . . ?
C14 Cs2 C9 C10 -17.2(5) . . . . ?
N2 Cs2 C9 C10 -120.8(7) . . . . ?
N1 Cs2 C9 C10 -121.4(5) . . . . ?
C12 Cs2 C9 C10 18.3(5) . . . . ?
C16 Cs2 C9 C10 -44.7(5) . . . . ?
C13 Cs2 C9 C10 5.7(5) . . . . ?
C17 Cs2 C9 C10 106.7(5) 2_755 . . . ?
C8 C9 C10 C11 106.6(10) . . . . ?
N2 C9 C10 C11 -73.2(10) . . . . ?
Cs2 C9 C10 C11 0.9(7) . . . . ?
C8 C9 C10 C23 -129.4(10) . . . . ?
N2 C9 C10 C23 50.7(10) . . . . ?
Cs2 C9 C10 C23 124.9(6) . . . . ?
C8 C9 C10 C22 -11.4(13) . . . . ?
N2 C9 C10 C22 168.7(8) . . . . ?
Cs2 C9 C10 C22 -117.1(6) . . . . ?
C14 N3 C11 C12 0.3(9) . . . . ?
Cs2 N3 C11 C12 79.2(6) . . . . ?
Cs2A N3 C11 C12 70.3(6) . . . . ?
C14 N3 C11 C10 178.0(7) . . . . ?
Cs2 N3 C11 C10 -103.2(7) . . . . ?
Cs2A N3 C11 C10 -112.0(7) . . . . ?
C14 N3 C11 Cs2 -78.9(5) . . . . ?
Cs2A N3 C11 Cs2 -8.86(19) . . . . ?
C14 N3 C11 Cs2A -70.0(6) . . . . ?
Cs2 N3 C11 Cs2A 8.86(19) . . . . ?
C9 C10 C11 C12 -100.9(11) . . . . ?
C23 C10 C11 C12 135.8(10) . . . . ?
C22 C10 C11 C12 17.4(13) . . . . ?
C9 C10 C11 N3 82.0(9) . . . . ?
C23 C10 C11 N3 -41.2(11) . . . . ?
C22 C10 C11 N3 -159.6(8) . . . . ?
C9 C10 C11 Cs2 -1.0(8) . . . . ?
C23 C10 C11 Cs2 -124.3(6) . . . . ?
C22 C10 C11 Cs2 117.3(6) . . . . ?
C9 C10 C11 Cs2A -7.3(9) . . . . ?
C23 C10 C11 Cs2A -130.5(7) . . . . ?
C22 C10 C11 Cs2A 111.0(7) . . . . ?
C13 Cs2 C11 C12 60.7(12) 2_755 . . . ?
N4 Cs2 C11 C12 -111.6(5) . . . . ?
N3 Cs2 C11 C12 -110.6(7) . . . . ?
C14 Cs2 C11 C12 -73.6(6) . . . . ?
N2 Cs2 C11 C12 156.3(6) . . . . ?
N1 Cs2 C11 C12 -167.9(5) . . . . ?
C16 Cs2 C11 C12 -89.6(5) . . . . ?
C13 Cs2 C11 C12 -36.9(5) . . . . ?
C17 Cs2 C11 C12 66.9(5) 2_755 . . . ?
C13 Cs2 C11 N3 171.3(9) 2_755 . . . ?
N4 Cs2 C11 N3 -1.0(4) . . . . ?
C14 Cs2 C11 N3 37.0(4) . . . . ?
N2 Cs2 C11 N3 -93.1(5) . . . . ?
N1 Cs2 C11 N3 -57.3(5) . . . . ?
C12 Cs2 C11 N3 110.6(7) . . . . ?
C16 Cs2 C11 N3 20.9(4) . . . . ?
C13 Cs2 C11 N3 73.6(5) . . . . ?
C17 Cs2 C11 N3 177.4(5) 2_755 . . . ?
C13 Cs2 C11 C10 -71.5(12) 2_755 . . . ?
N4 Cs2 C11 C10 116.2(6) . . . . ?
N3 Cs2 C11 C10 117.2(8) . . . . ?
C14 Cs2 C11 C10 154.2(7) . . . . ?
N2 Cs2 C11 C10 24.1(5) . . . . ?
N1 Cs2 C11 C10 59.9(6) . . . . ?
C12 Cs2 C11 C10 -132.2(8) . . . . ?
C16 Cs2 C11 C10 138.1(6) . . . . ?
C13 Cs2 C11 C10 -169.2(7) . . . . ?
C17 Cs2 C11 C10 -65.4(6) 2_755 . . . ?
C13 Cs2 C11 Cs2A 69(2) 2_755 . . . ?
N4 Cs2 C11 Cs2A -104(2) . . . . ?
N3 Cs2 C11 Cs2A -103(2) . . . . ?
C14 Cs2 C11 Cs2A -66(2) . . . . ?
N2 Cs2 C11 Cs2A 164(2) . . . . ?
N1 Cs2 C11 Cs2A -160(2) . . . . ?
C12 Cs2 C11 Cs2A 8(2) . . . . ?
C16 Cs2 C11 Cs2A -82(2) . . . . ?
C13 Cs2 C11 Cs2A -29(2) . . . . ?
C17 Cs2 C11 Cs2A 75(2) 2_755 . . . ?
Cs2 Cs2A C11 C12 172(2) . . . . ?
C13 Cs2A C11 C12 124.3(13) 2_755 . . . ?
C13 Cs2A C11 C12 -38.6(5) . . . . ?
C14 Cs2A C11 C12 -76.8(6) . . . . ?
C14 Cs2A C11 C12 71.6(8) 2_755 . . . ?
N3 Cs2A C11 C12 -112.9(7) . . . . ?
C17 Cs2A C11 C12 74.9(5) 2_755 . . . ?
N4 Cs2A C11 C12 -119.3(6) . . . . ?
C16 Cs2A C11 C12 64.7(6) 2_755 . . . ?
Cs2 Cs2A C11 N3 -75(2) . . . . ?
C13 Cs2A C11 N3 -122.8(12) 2_755 . . . ?
C13 Cs2A C11 N3 74.3(5) . . . . ?
C14 Cs2A C11 N3 36.1(4) . . . . ?
C14 Cs2A C11 N3 -175.5(7) 2_755 . . . ?
C12 Cs2A C11 N3 112.9(7) . . . . ?
C17 Cs2A C11 N3 -172.2(5) 2_755 . . . ?
N4 Cs2A C11 N3 -6.4(4) . . . . ?
C16 Cs2A C11 N3 177.6(5) 2_755 . . . ?
Cs2 Cs2A C11 C10 42(2) . . . . ?
C13 Cs2A C11 C10 -5.4(15) 2_755 . . . ?
C13 Cs2A C11 C10 -168.3(8) . . . . ?
C14 Cs2A C11 C10 153.5(7) . . . . ?
C14 Cs2A C11 C10 -58.1(9) 2_755 . . . ?
C12 Cs2A C11 C10 -129.7(9) . . . . ?
N3 Cs2A C11 C10 117.4(8) . . . . ?
C17 Cs2A C11 C10 -54.7(6) 2_755 . . . ?
N4 Cs2A C11 C10 111.0(6) . . . . ?
C16 Cs2A C11 C10 -65.0(6) 2_755 . . . ?
C13 Cs2A C11 Cs2 -47.6(15) 2_755 . . . ?
C13 Cs2A C11 Cs2 149(2) . . . . ?
C14 Cs2A C11 Cs2 111(2) . . . . ?
C14 Cs2A C11 Cs2 -100(2) 2_755 . . . ?
C12 Cs2A C11 Cs2 -172(2) . . . . ?
N3 Cs2A C11 Cs2 75(2) . . . . ?
C17 Cs2A C11 Cs2 -97(2) 2_755 . . . ?
N4 Cs2A C11 Cs2 69(2) . . . . ?
C16 Cs2A C11 Cs2 -107(2) 2_755 . . . ?
N3 C11 C12 C13 0.3(10) . . . . ?
C10 C11 C12 C13 -177.0(8) . . . . ?
Cs2 C11 C12 C13 72.5(7) . . . . ?
Cs2A C11 C12 C13 71.3(7) . . . . ?
N3 C11 C12 Cs2A -71.0(6) . . . . ?
C10 C11 C12 Cs2A 111.7(9) . . . . ?
Cs2 C11 C12 Cs2A 1.2(3) . . . . ?
N3 C11 C12 Cs2A -64.1(7) . . . 2_755 ?
C10 C11 C12 Cs2A 118.6(9) . . . 2_755 ?
Cs2 C11 C12 Cs2A 8.2(3) . . . 2_755 ?
Cs2A C11 C12 Cs2A 6.9(5) . . . 2_755 ?
N3 C11 C12 Cs2 -72.3(6) . . . . ?
C10 C11 C12 Cs2 110.4(9) . . . . ?
Cs2A C11 C12 Cs2 -1.2(3) . . . . ?
N3 C11 C12 Cs2 -62.9(7) . . . 2_755 ?
C10 C11 C12 Cs2 119.8(9) . . . 2_755 ?
Cs2 C11 C12 Cs2 9.4(4) . . . 2_755 ?
Cs2A C11 C12 Cs2 8.1(3) . . . 2_755 ?
Cs2 Cs2A C12 C11 -8(2) . . . . ?
C13 Cs2A C12 C11 -123.8(13) 2_755 . . . ?
C13 Cs2A C12 C11 110.8(8) . . . . ?
C14 Cs2A C12 C11 74.8(5) . . . . ?
C14 Cs2A C12 C11 -134.9(7) 2_755 . . . ?
N3 Cs2A C12 C11 36.5(4) . . . . ?
C17 Cs2A C12 C11 -103.4(5) 2_755 . . . ?
N4 Cs2A C12 C11 59.2(5) . . . . ?
C16 Cs2A C12 C11 -120.1(6) 2_755 . . . ?
C12 Cs2A C12 C11 158.4(14) 2_755 . . . ?
Cs2 Cs2A C12 C13 -119(2) . . . . ?
C13 Cs2A C12 C13 125.4(12) 2_755 . . . ?
C14 Cs2A C12 C13 -36.0(5) . . . . ?
C14 Cs2A C12 C13 114.3(7) 2_755 . . . ?
N3 Cs2A C12 C13 -74.3(5) . . . . ?
C17 Cs2A C12 C13 145.8(5) 2_755 . . . ?
N4 Cs2A C12 C13 -51.6(5) . . . . ?
C11 Cs2A C12 C13 -110.8(8) . . . . ?
C16 Cs2A C12 C13 129.1(5) 2_755 . . . ?
C12 Cs2A C12 C13 47.6(13) 2_755 . . . ?
Cs2 Cs2A C12 Cs2A -166(3) . . . 2_755 ?
C13 Cs2A C12 Cs2A 77.8(13) 2_755 . . 2_755 ?
C13 Cs2A C12 Cs2A -47.6(13) . . . 2_755 ?
C14 Cs2A C12 Cs2A -83.6(13) . . . 2_755 ?
C14 Cs2A C12 Cs2A 66.7(10) 2_755 . . 2_755 ?
N3 Cs2A C12 Cs2A -121.9(13) . . . 2_755 ?
C17 Cs2A C12 Cs2A 98.2(12) 2_755 . . 2_755 ?
N4 Cs2A C12 Cs2A -99.2(14) . . . 2_755 ?
C11 Cs2A C12 Cs2A -158.4(14) . . . 2_755 ?
C16 Cs2A C12 Cs2A 81.5(12) 2_755 . . 2_755 ?
C12 Cs2A C12 Cs2A 0.000(1) 2_755 . . 2_755 ?
C13 Cs2A C12 Cs2 -116(3) 2_755 . . . ?
C13 Cs2A C12 Cs2 119(2) . . . . ?
C14 Cs2A C12 Cs2 83(2) . . . . ?
C14 Cs2A C12 Cs2 -127(3) 2_755 . . . ?
N3 Cs2A C12 Cs2 44(2) . . . . ?
C17 Cs2A C12 Cs2 -96(2) 2_755 . . . ?
N4 Cs2A C12 Cs2 67(2) . . . . ?
C11 Cs2A C12 Cs2 8(2) . . . . ?
C16 Cs2A C12 Cs2 -112(2) 2_755 . . . ?
C12 Cs2A C12 Cs2 166(3) 2_755 . . . ?
C13 Cs2A C12 Cs2 73.4(12) 2_755 . . 2_755 ?
C13 Cs2A C12 Cs2 -52.0(5) . . . 2_755 ?
C14 Cs2A C12 Cs2 -87.9(4) . . . 2_755 ?
C14 Cs2A C12 Cs2 62.4(5) 2_755 . . 2_755 ?
N3 Cs2A C12 Cs2 -126.3(4) . . . 2_755 ?
C17 Cs2A C12 Cs2 93.8(3) 2_755 . . 2_755 ?
N4 Cs2A C12 Cs2 -103.5(4) . . . 2_755 ?
C11 Cs2A C12 Cs2 -162.8(6) . . . 2_755 ?
C16 Cs2A C12 Cs2 77.2(3) 2_755 . . 2_755 ?
C12 Cs2A C12 Cs2 -4.4(10) 2_755 . . 2_755 ?
C13 Cs2 C12 C11 -154.8(6) 2_755 . . . ?
N4 Cs2 C12 C11 67.7(5) . . . . ?
N3 Cs2 C12 C11 38.6(5) . . . . ?
C14 Cs2 C12 C11 77.9(5) . . . . ?
N2 Cs2 C12 C11 -19.9(5) . . . . ?
N1 Cs2 C12 C11 14.2(6) . . . . ?
C16 Cs2 C12 C11 85.7(5) . . . . ?
C13 Cs2 C12 C11 112.3(8) . . . . ?
C17 Cs2 C12 C11 -111.0(5) 2_755 . . . ?
C13 Cs2 C12 C13 92.9(7) 2_755 . . . ?
N4 Cs2 C12 C13 -44.5(5) . . . . ?
N3 Cs2 C12 C13 -73.7(5) . . . . ?
C11 Cs2 C12 C13 -112.3(8) . . . . ?
C14 Cs2 C12 C13 -34.4(5) . . . . ?
N2 Cs2 C12 C13 -132.2(5) . . . . ?
N1 Cs2 C12 C13 -98.1(5) . . . . ?
C16 Cs2 C12 C13 -26.6(5) . . . . ?
C17 Cs2 C12 C13 136.8(5) 2_755 . . . ?
C13 Cs2 C12 Cs2A 33.4(18) 2_755 . . . ?
N4 Cs2 C12 Cs2A -104(2) . . . . ?
N3 Cs2 C12 Cs2A -133(2) . . . . ?
C11 Cs2 C12 Cs2A -172(2) . . . . ?
C14 Cs2 C12 Cs2A -94(2) . . . . ?
N2 Cs2 C12 Cs2A 168(2) . . . . ?
N1 Cs2 C12 Cs2A -158(2) . . . . ?
C16 Cs2 C12 Cs2A -86(2) . . . . ?
C13 Cs2 C12 Cs2A -60(2) . . . . ?
C17 Cs2 C12 Cs2A 77(2) 2_755 . . . ?
C13 Cs2 C12 Cs2A 43.0(7) 2_755 . . 2_755 ?
N4 Cs2 C12 Cs2A -94.5(3) . . . 2_755 ?
N3 Cs2 C12 Cs2A -123.6(4) . . . 2_755 ?
C11 Cs2 C12 Cs2A -162.2(6) . . . 2_755 ?
C14 Cs2 C12 Cs2A -84.3(4) . . . 2_755 ?
N2 Cs2 C12 Cs2A 177.8(3) . . . 2_755 ?
N1 Cs2 C12 Cs2A -148.0(2) . . . 2_755 ?
C16 Cs2 C12 Cs2A -76.6(3) . . . 2_755 ?
C13 Cs2 C12 Cs2A -50.0(6) . . . 2_755 ?
C17 Cs2 C12 Cs2A 86.8(3) 2_755 . . 2_755 ?
C13 Cs2 C12 Cs2 40.7(4) 2_755 . . 2_755 ?
N4 Cs2 C12 Cs2 -96.8(4) . . . 2_755 ?
N3 Cs2 C12 Cs2 -125.9(4) . . . 2_755 ?
C11 Cs2 C12 Cs2 -164.5(6) . . . 2_755 ?
C14 Cs2 C12 Cs2 -86.7(4) . . . 2_755 ?
N2 Cs2 C12 Cs2 175.5(4) . . . 2_755 ?
N1 Cs2 C12 Cs2 -150.4(5) . . . 2_755 ?
C16 Cs2 C12 Cs2 -78.9(3) . . . 2_755 ?
C13 Cs2 C12 Cs2 -52.3(6) . . . 2_755 ?
C17 Cs2 C12 Cs2 84.5(3) 2_755 . . 2_755 ?
C11 C12 C13 C14 -0.8(10) . . . . ?
Cs2A C12 C13 C14 75.3(7) . . . . ?
Cs2A C12 C13 C14 90.9(7) 2_755 . . . ?
Cs2 C12 C13 C14 67.6(6) . . . . ?
Cs2 C12 C13 C14 99.8(7) 2_755 . . . ?
C11 C12 C13 Cs2A -91.7(7) . . . 2_755 ?
Cs2A C12 C13 Cs2A -15.6(3) . . . 2_755 ?
Cs2 C12 C13 Cs2A -23.4(2) . . . 2_755 ?
Cs2 C12 C13 Cs2A 8.9(2) 2_755 . . 2_755 ?
C11 C12 C13 Cs2 -100.6(7) . . . 2_755 ?
Cs2A C12 C13 Cs2 -24.5(2) . . . 2_755 ?
Cs2A C12 C13 Cs2 -8.9(2) 2_755 . . 2_755 ?
Cs2 C12 C13 Cs2 -32.2(2) . . . 2_755 ?
C11 C12 C13 Cs2A -76.1(7) . . . . ?
Cs2A C12 C13 Cs2A 15.6(3) 2_755 . . . ?
Cs2 C12 C13 Cs2A -7.8(2) . . . . ?
Cs2 C12 C13 Cs2A 24.5(2) 2_755 . . . ?
C11 C12 C13 Cs2 -68.4(6) . . . . ?
Cs2A C12 C13 Cs2 7.8(2) . . . . ?
Cs2A C12 C13 Cs2 23.4(2) 2_755 . . . ?
Cs2 C12 C13 Cs2 32.2(2) 2_755 . . . ?
Cs2 Cs2A C13 C14 -45(2) . . . . ?
C13 Cs2A C13 C14 120.2(14) 2_755 . . . ?
C14 Cs2A C13 C14 153.7(8) 2_755 . . . ?
C12 Cs2A C13 C14 -111.5(8) . . . . ?
N3 Cs2A C13 C14 -38.1(4) . . . . ?
C17 Cs2A C13 C14 -146.4(6) 2_755 . . . ?
N4 Cs2A C13 C14 14.9(5) . . . . ?
C11 Cs2A C13 C14 -76.3(5) . . . . ?
C16 Cs2A C13 C14 -167.8(6) 2_755 . . . ?
C12 Cs2A C13 C14 90.7(8) 2_755 . . . ?
Cs2 Cs2A C13 C12 66(2) . . . . ?
C13 Cs2A C13 C12 -128.3(14) 2_755 . . . ?
C14 Cs2A C13 C12 111.5(8) . . . . ?
C14 Cs2A C13 C12 -94.9(9) 2_755 . . . ?
N3 Cs2A C13 C12 73.4(5) . . . . ?
C17 Cs2A C13 C12 -34.9(6) 2_755 . . . ?
N4 Cs2A C13 C12 126.4(5) . . . . ?
C11 Cs2A C13 C12 35.1(5) . . . . ?
C16 Cs2A C13 C12 -56.4(6) 2_755 . . . ?
C12 Cs2A C13 C12 -157.8(6) 2_755 . . . ?
Cs2 Cs2A C13 Cs2A -165(4) . . . 2_755 ?
C13 Cs2A C13 Cs2A 0.000(2) 2_755 . . 2_755 ?
C14 Cs2A C13 Cs2A -120.2(14) . . . 2_755 ?
C14 Cs2A C13 Cs2A 33.4(8) 2_755 . . 2_755 ?
C12 Cs2A C13 Cs2A 128.3(14) . . . 2_755 ?
N3 Cs2A C13 Cs2A -158.3(14) . . . 2_755 ?
C17 Cs2A C13 Cs2A 93.4(13) 2_755 . . 2_755 ?
N4 Cs2A C13 Cs2A -105.3(14) . . . 2_755 ?
C11 Cs2A C13 Cs2A 163.5(14) . . . 2_755 ?
C16 Cs2A C13 Cs2A 71.9(12) 2_755 . . 2_755 ?
C12 Cs2A C13 Cs2A -29.5(9) 2_755 . . 2_755 ?
Cs2 Cs2A C13 Cs2 -170(2) . . . 2_755 ?
C13 Cs2A C13 Cs2 -4.7(11) 2_755 . . 2_755 ?
C14 Cs2A C13 Cs2 -125.0(6) . . . 2_755 ?
C14 Cs2A C13 Cs2 28.7(6) 2_755 . . 2_755 ?
C12 Cs2A C13 Cs2 123.6(6) . . . 2_755 ?
N3 Cs2A C13 Cs2 -163.1(4) . . . 2_755 ?
C17 Cs2A C13 Cs2 88.7(3) 2_755 . . 2_755 ?
N4 Cs2A C13 Cs2 -110.1(3) . . . 2_755 ?
C11 Cs2A C13 Cs2 158.7(4) . . . 2_755 ?
C16 Cs2A C13 Cs2 67.2(3) 2_755 . . 2_755 ?
C12 Cs2A C13 Cs2 -34.2(5) 2_755 . . 2_755 ?
C13 Cs2A C13 Cs2 165(4) 2_755 . . . ?
C14 Cs2A C13 Cs2 45(2) . . . . ?
C14 Cs2A C13 Cs2 -161(3) 2_755 . . . ?
C12 Cs2A C13 Cs2 -66(2) . . . . ?
N3 Cs2A C13 Cs2 7(2) . . . . ?
C17 Cs2A C13 Cs2 -101(2) 2_755 . . . ?
N4 Cs2A C13 Cs2 60(2) . . . . ?
C11 Cs2A C13 Cs2 -31(2) . . . . ?
C16 Cs2A C13 Cs2 -123(3) 2_755 . . . ?
C12 Cs2A C13 Cs2 136(3) 2_755 . . . ?
C13 Cs2 C13 C14 125.5(6) 2_755 . . . ?
N4 Cs2 C13 C14 19.4(5) . . . . ?
N3 Cs2 C13 C14 -39.2(5) . . . . ?
C11 Cs2 C13 C14 -79.3(6) . . . . ?
N2 Cs2 C13 C14 -68.4(5) . . . . ?
N1 Cs2 C13 C14 -17.3(6) . . . . ?
C12 Cs2 C13 C14 -114.3(8) . . . . ?
C16 Cs2 C13 C14 34.6(5) . . . . ?
C17 Cs2 C13 C14 -157.1(5) 2_755 . . . ?
C13 Cs2 C13 C12 -120.2(6) 2_755 . . . ?
N4 Cs2 C13 C12 133.7(5) . . . . ?
N3 Cs2 C13 C12 75.2(5) . . . . ?
C11 Cs2 C13 C12 35.1(5) . . . . ?
C14 Cs2 C13 C12 114.3(8) . . . . ?
N2 Cs2 C13 C12 46.0(5) . . . . ?
N1 Cs2 C13 C12 97.0(5) . . . . ?
C16 Cs2 C13 C12 148.9(6) . . . . ?
C17 Cs2 C13 C12 -42.8(5) 2_755 . . . ?
C13 Cs2 C13 Cs2A 2.6(6) 2_755 . . 2_755 ?
N4 Cs2 C13 Cs2A -103.5(4) . . . 2_755 ?
N3 Cs2 C13 Cs2A -162.0(5) . . . 2_755 ?
C11 Cs2 C13 Cs2A 157.9(5) . . . 2_755 ?
C14 Cs2 C13 Cs2A -122.9(6) . . . 2_755 ?
N2 Cs2 C13 Cs2A 168.8(3) . . . 2_755 ?
N1 Cs2 C13 Cs2A -140.2(3) . . . 2_755 ?
C12 Cs2 C13 Cs2A 122.8(6) . . . 2_755 ?
C16 Cs2 C13 Cs2A -88.3(4) . . . 2_755 ?
C17 Cs2 C13 Cs2A 80.0(4) 2_755 . . 2_755 ?
C13 Cs2 C13 Cs2 0.0 2_755 . . 2_755 ?
N4 Cs2 C13 Cs2 -106.1(4) . . . 2_755 ?
N3 Cs2 C13 Cs2 -164.7(5) . . . 2_755 ?
C11 Cs2 C13 Cs2 155.3(5) . . . 2_755 ?
C14 Cs2 C13 Cs2 -125.5(6) . . . 2_755 ?
N2 Cs2 C13 Cs2 166.1(4) . . . 2_755 ?
N1 Cs2 C13 Cs2 -142.8(5) . . . 2_755 ?
C12 Cs2 C13 Cs2 120.2(6) . . . 2_755 ?
C16 Cs2 C13 Cs2 -90.9(4) . . . 2_755 ?
C17 Cs2 C13 Cs2 77.4(3) 2_755 . . 2_755 ?
C13 Cs2 C13 Cs2A -8(2) 2_755 . . . ?
N4 Cs2 C13 Cs2A -114(2) . . . . ?
N3 Cs2 C13 Cs2A -173(2) . . . . ?
C11 Cs2 C13 Cs2A 147(2) . . . . ?
C14 Cs2 C13 Cs2A -134(2) . . . . ?
N2 Cs2 C13 Cs2A 158(2) . . . . ?
N1 Cs2 C13 Cs2A -151(2) . . . . ?
C12 Cs2 C13 Cs2A 112(2) . . . . ?
C16 Cs2 C13 Cs2A -99(2) . . . . ?
C17 Cs2 C13 Cs2A 69(2) 2_755 . . . ?
C12 C13 C14 N3 1.0(10) . . . . ?
Cs2A C13 C14 N3 94.6(6) 2_755 . . . ?
Cs2 C13 C14 N3 101.4(6) 2_755 . . . ?
Cs2A C13 C14 N3 77.4(6) . . . . ?
Cs2 C13 C14 N3 71.3(5) . . . . ?
C12 C13 C14 C15 -179.0(8) . . . . ?
Cs2A C13 C14 C15 -85.4(9) 2_755 . . . ?
Cs2 C13 C14 C15 -78.6(9) 2_755 . . . ?
Cs2A C13 C14 C15 -102.6(9) . . . . ?
Cs2 C13 C14 C15 -108.6(9) . . . . ?
C12 C13 C14 Cs2A -76.4(7) . . . . ?
Cs2A C13 C14 Cs2A 17.2(5) 2_755 . . . ?
Cs2 C13 C14 Cs2A 24.0(2) 2_755 . . . ?
Cs2 C13 C14 Cs2A -6.1(3) . . . . ?
C12 C13 C14 Cs2A -93.6(7) . . . 2_755 ?
Cs2 C13 C14 Cs2A 6.8(3) 2_755 . . 2_755 ?
Cs2A C13 C14 Cs2A -17.2(5) . . . 2_755 ?
Cs2 C13 C14 Cs2A -23.3(2) . . . 2_755 ?
C12 C13 C14 Cs2 -70.3(7) . . . . ?
Cs2A C13 C14 Cs2 23.3(2) 2_755 . . . ?
Cs2 C13 C14 Cs2 30.1(3) 2_755 . . . ?
Cs2A C13 C14 Cs2 6.1(3) . . . . ?
C12 C13 C14 Cs2 -100.4(7) . . . 2_755 ?
Cs2A C13 C14 Cs2 -6.8(3) 2_755 . . 2_755 ?
Cs2A C13 C14 Cs2 -24.0(2) . . . 2_755 ?
Cs2 C13 C14 Cs2 -30.1(3) . . . 2_755 ?
C11 N3 C14 C13 -0.8(9) . . . . ?
Cs2 N3 C14 C13 -78.8(6) . . . . ?
Cs2A N3 C14 C13 -74.2(6) . . . . ?
C11 N3 C14 C15 179.1(7) . . . . ?
Cs2 N3 C14 C15 101.2(7) . . . . ?
Cs2A N3 C14 C15 105.8(7) . . . . ?
C11 N3 C14 Cs2A 73.4(6) . . . . ?
Cs2 N3 C14 Cs2A -4.6(3) . . . . ?
C11 N3 C14 Cs2A 67.9(6) . . . 2_755 ?
Cs2 N3 C14 Cs2A -10.1(2) . . . 2_755 ?
Cs2A N3 C14 Cs2A -5.5(4) . . . 2_755 ?
C11 N3 C14 Cs2 77.9(5) . . . . ?
Cs2A N3 C14 Cs2 4.6(3) . . . . ?
C11 N3 C14 Cs2 63.6(7) . . . 2_755 ?
Cs2 N3 C14 Cs2 -14.3(3) . . . 2_755 ?
Cs2A N3 C14 Cs2 -9.8(2) . . . 2_755 ?
Cs2 Cs2A C14 C13 138(2) . . . . ?
C13 Cs2A C14 C13 -125.9(9) 2_755 . . . ?
C14 Cs2A C14 C13 -54.9(13) 2_755 . . . ?
C12 Cs2A C14 C13 37.3(5) . . . . ?
N3 Cs2A C14 C13 108.7(7) . . . . ?
C17 Cs2A C14 C13 39.4(6) 2_755 . . . ?
N4 Cs2A C14 C13 -162.0(6) . . . . ?
C11 Cs2A C14 C13 73.2(6) . . . . ?
C16 Cs2A C14 C13 16.1(7) 2_755 . . . ?
C12 Cs2A C14 C13 -115.3(6) 2_755 . . . ?
Cs2 Cs2A C14 N3 29(2) . . . . ?
C13 Cs2A C14 N3 125.4(10) 2_755 . . . ?
C13 Cs2A C14 N3 -108.7(7) . . . . ?
C14 Cs2A C14 N3 -163.6(14) 2_755 . . . ?
C12 Cs2A C14 N3 -71.3(5) . . . . ?
C17 Cs2A C14 N3 -69.3(6) 2_755 . . . ?
N4 Cs2A C14 N3 89.3(5) . . . . ?
C11 Cs2A C14 N3 -35.5(4) . . . . ?
C16 Cs2A C14 N3 -92.6(7) 2_755 . . . ?
C12 Cs2A C14 N3 136.0(6) 2_755 . . . ?
Cs2 Cs2A C14 C15 -92(2) . . . . ?
C13 Cs2A C14 C15 4.6(12) 2_755 . . . ?
C13 Cs2A C14 C15 130.5(8) . . . . ?
C14 Cs2A C14 C15 75.6(14) 2_755 . . . ?
C12 Cs2A C14 C15 167.9(7) . . . . ?
N3 Cs2A C14 C15 -120.8(7) . . . . ?
C17 Cs2A C14 C15 169.9(5) 2_755 . . . ?
N4 Cs2A C14 C15 -31.5(5) . . . . ?
C11 Cs2A C14 C15 -156.3(7) . . . . ?
C16 Cs2A C14 C15 146.6(6) 2_755 . . . ?
C12 Cs2A C14 C15 15.2(7) 2_755 . . . ?
Cs2 Cs2A C14 Cs2A -167(3) . . . 2_755 ?
C13 Cs2A C14 Cs2A -71.0(15) 2_755 . . 2_755 ?
C13 Cs2A C14 Cs2A 54.9(13) . . . 2_755 ?
C14 Cs2A C14 Cs2A 0.000(1) 2_755 . . 2_755 ?
C12 Cs2A C14 Cs2A 92.2(13) . . . 2_755 ?
N3 Cs2A C14 Cs2A 163.6(14) . . . 2_755 ?
C17 Cs2A C14 Cs2A 94.3(13) 2_755 . . 2_755 ?
N4 Cs2A C14 Cs2A -107.2(14) . . . 2_755 ?
C11 Cs2A C14 Cs2A 128.1(13) . . . 2_755 ?
C16 Cs2A C14 Cs2A 70.9(11) 2_755 . . 2_755 ?
C12 Cs2A C14 Cs2A -60.4(12) 2_755 . . 2_755 ?
C13 Cs2A C14 Cs2 96(2) 2_755 . . . ?
C13 Cs2A C14 Cs2 -138(2) . . . . ?
C14 Cs2A C14 Cs2 167(3) 2_755 . . . ?
C12 Cs2A C14 Cs2 -100(2) . . . . ?
N3 Cs2A C14 Cs2 -29(2) . . . . ?
C17 Cs2A C14 Cs2 -98(2) 2_755 . . . ?
N4 Cs2A C14 Cs2 60(2) . . . . ?
C11 Cs2A C14 Cs2 -65(2) . . . . ?
C16 Cs2A C14 Cs2 -122(2) 2_755 . . . ?
C12 Cs2A C14 Cs2 107(2) 2_755 . . . ?
Cs2 Cs2A C14 Cs2 -171(2) . . . 2_755 ?
C13 Cs2A C14 Cs2 -75.1(9) 2_755 . . 2_755 ?
C13 Cs2A C14 Cs2 50.8(6) . . . 2_755 ?
C14 Cs2A C14 Cs2 -4.1(11) 2_755 . . 2_755 ?
C12 Cs2A C14 Cs2 88.1(4) . . . 2_755 ?
N3 Cs2A C14 Cs2 159.5(5) . . . 2_755 ?
C17 Cs2A C14 Cs2 90.2(4) 2_755 . . 2_755 ?
N4 Cs2A C14 Cs2 -111.2(4) . . . 2_755 ?
C11 Cs2A C14 Cs2 124.0(4) . . . 2_755 ?
C16 Cs2A C14 Cs2 66.8(4) 2_755 . . 2_755 ?
C12 Cs2A C14 Cs2 -64.5(4) 2_755 . . 2_755 ?
C13 Cs2 C14 C13 -86.8(7) 2_755 . . . ?
N4 Cs2 C14 C13 -156.9(6) . . . . ?
N3 Cs2 C14 C13 108.7(7) . . . . ?
C11 Cs2 C14 C13 71.4(6) . . . . ?
N2 Cs2 C14 C13 110.8(5) . . . . ?
N1 Cs2 C14 C13 165.2(5) . . . . ?
C12 Cs2 C14 C13 35.6(5) . . . . ?
C16 Cs2 C14 C13 -132.8(6) . . . . ?
C17 Cs2 C14 C13 25.7(6) 2_755 . . . ?
C13 Cs2 C14 N3 164.5(6) 2_755 . . . ?
N4 Cs2 C14 N3 94.4(5) . . . . ?
C11 Cs2 C14 N3 -37.3(4) . . . . ?
N2 Cs2 C14 N3 2.1(4) . . . . ?
N1 Cs2 C14 N3 56.5(5) . . . . ?
C12 Cs2 C14 N3 -73.1(5) . . . . ?
C16 Cs2 C14 N3 118.5(5) . . . . ?
C13 Cs2 C14 N3 -108.7(7) . . . . ?
C17 Cs2 C14 N3 -83.0(5) 2_755 . . . ?
C13 Cs2 C14 C15 45.6(8) 2_755 . . . ?
N4 Cs2 C14 C15 -24.5(5) . . . . ?
N3 Cs2 C14 C15 -118.9(7) . . . . ?
C11 Cs2 C14 C15 -156.1(7) . . . . ?
N2 Cs2 C14 C15 -116.8(5) . . . . ?
N1 Cs2 C14 C15 -62.4(5) . . . . ?
C12 Cs2 C14 C15 168.0(7) . . . . ?
C16 Cs2 C14 C15 -0.4(4) . . . . ?
C13 Cs2 C14 C15 132.4(8) . . . . ?
C17 Cs2 C14 C15 158.1(5) 2_755 . . . ?
C13 Cs2 C14 Cs2A -45.7(19) 2_755 . . . ?
N4 Cs2 C14 Cs2A -116(2) . . . . ?
N3 Cs2 C14 Cs2A 150(2) . . . . ?
C11 Cs2 C14 Cs2A 113(2) . . . . ?
N2 Cs2 C14 Cs2A 152(2) . . . . ?
N1 Cs2 C14 Cs2A -154(2) . . . . ?
C12 Cs2 C14 Cs2A 77(2) . . . . ?
C16 Cs2 C14 Cs2A -92(2) . . . . ?
C13 Cs2 C14 Cs2A 41(2) . . . . ?
C17 Cs2 C14 Cs2A 67(2) 2_755 . . . ?
C13 Cs2 C14 Cs2A -36.8(7) 2_755 . . 2_755 ?
N4 Cs2 C14 Cs2A -106.8(3) . . . 2_755 ?
N3 Cs2 C14 Cs2A 158.7(5) . . . 2_755 ?
C11 Cs2 C14 Cs2A 121.5(4) . . . 2_755 ?
N2 Cs2 C14 Cs2A 160.8(3) . . . 2_755 ?
N1 Cs2 C14 Cs2A -144.7(3) . . . 2_755 ?
C12 Cs2 C14 Cs2A 85.6(4) . . . 2_755 ?
C16 Cs2 C14 Cs2A -82.8(4) . . . 2_755 ?
C13 Cs2 C14 Cs2A 50.0(6) . . . 2_755 ?
C17 Cs2 C14 Cs2A 75.8(4) 2_755 . . 2_755 ?
C13 Cs2 C14 Cs2 -39.0(4) 2_755 . . 2_755 ?
N4 Cs2 C14 Cs2 -109.0(4) . . . 2_755 ?
N3 Cs2 C14 Cs2 156.6(6) . . . 2_755 ?
C11 Cs2 C14 Cs2 119.3(4) . . . 2_755 ?
N2 Cs2 C14 Cs2 158.7(4) . . . 2_755 ?
N1 Cs2 C14 Cs2 -146.9(4) . . . 2_755 ?
C12 Cs2 C14 Cs2 83.4(4) . . . 2_755 ?
C16 Cs2 C14 Cs2 -84.9(4) . . . 2_755 ?
C13 Cs2 C14 Cs2 47.9(6) . . . 2_755 ?
C17 Cs2 C14 Cs2 73.6(3) 2_755 . . 2_755 ?
C13 C14 C15 C16 98.9(10) . . . . ?
N3 C14 C15 C16 -81.0(9) . . . . ?
Cs2A C14 C15 C16 10.1(7) . . . . ?
Cs2A C14 C15 C16 29.3(7) 2_755 . . . ?
Cs2 C14 C15 C16 0.6(7) . . . . ?
Cs2 C14 C15 C16 37.6(6) 2_755 . . . ?
C13 C14 C15 C24 -19.2(12) . . . . ?
N3 C14 C15 C24 160.9(7) . . . . ?
Cs2A C14 C15 C24 -107.9(6) . . . . ?
Cs2A C14 C15 C24 -88.7(6) 2_755 . . . ?
Cs2 C14 C15 C24 -117.4(6) . . . . ?
Cs2 C14 C15 C24 -80.4(6) 2_755 . . . ?
C13 C14 C15 C68 -138.6(9) . . . . ?
N3 C14 C15 C68 41.5(10) . . . . ?
Cs2A C14 C15 C68 132.7(6) . . . . ?
Cs2A C14 C15 C68 151.9(5) 2_755 . . . ?
Cs2 C14 C15 C68 123.2(6) . . . . ?
Cs2 C14 C15 C68 160.2(5) 2_755 . . . ?
C19 N4 C16 C17 -1.1(9) . . . . ?
Cs2 N4 C16 C17 89.2(6) . . . . ?
Cs2A N4 C16 C17 86.0(7) . . . . ?
C19 N4 C16 C15 179.1(7) . . . . ?
Cs2 N4 C16 C15 -90.5(7) . . . . ?
Cs2A N4 C16 C15 -93.7(7) . . . . ?
C19 N4 C16 Cs2A -79.1(6) . . . 2_755 ?
Cs2 N4 C16 Cs2A 11.2(2) . . . 2_755 ?
Cs2A N4 C16 Cs2A 8.0(4) . . . 2_755 ?
C19 N4 C16 Cs2A -87.2(6) . . . . ?
Cs2 N4 C16 Cs2A 3.2(3) . . . . ?
C19 N4 C16 Cs2 -90.4(6) . . . . ?
Cs2A N4 C16 Cs2 -3.2(3) . . . . ?
C19 N4 C16 Cs2 -76.5(6) . . . 2_755 ?
Cs2 N4 C16 Cs2 13.8(3) . . . 2_755 ?
Cs2A N4 C16 Cs2 10.6(2) . . . 2_755 ?
C14 C15 C16 N4 71.0(9) . . . . ?
C24 C15 C16 N4 -170.9(7) . . . . ?
C68 C15 C16 N4 -52.8(10) . . . . ?
C14 C15 C16 C17 -108.6(10) . . . . ?
C24 C15 C16 C17 9.5(12) . . . . ?
C68 C15 C16 C17 127.6(9) . . . . ?
C14 C15 C16 Cs2A -28.2(7) . . . 2_755 ?
C24 C15 C16 Cs2A 89.9(6) . . . 2_755 ?
C68 C15 C16 Cs2A -152.0(5) . . . 2_755 ?
C14 C15 C16 Cs2A -9.4(7) . . . . ?
C24 C15 C16 Cs2A 108.7(6) . . . . ?
C68 C15 C16 Cs2A -133.1(5) . . . . ?
C14 C15 C16 Cs2 -0.6(7) . . . . ?
C24 C15 C16 Cs2 117.5(6) . . . . ?
C68 C15 C16 Cs2 -124.4(5) . . . . ?
C14 C15 C16 Cs2 -35.9(6) . . . 2_755 ?
C24 C15 C16 Cs2 82.2(6) . . . 2_755 ?
C68 C15 C16 Cs2 -159.7(5) . . . 2_755 ?
Cs2 Cs2A C16 N4 -20.2(19) . . . . ?
C13 Cs2A C16 N4 69.9(5) 2_755 . . . ?
C13 Cs2A C16 N4 -132.8(5) . . . . ?
C14 Cs2A C16 N4 -114.5(5) . . . . ?
C14 Cs2A C16 N4 91.9(6) 2_755 . . . ?
C12 Cs2A C16 N4 -118.3(5) . . . . ?
N3 Cs2A C16 N4 -88.3(5) . . . . ?
C17 Cs2A C16 N4 -126.1(12) 2_755 . . . ?
C11 Cs2A C16 N4 -96.0(5) . . . . ?
C16 Cs2A C16 N4 154.3(13) 2_755 . . . ?
C12 Cs2A C16 N4 80.3(5) 2_755 . . . ?
Cs2 Cs2A C16 C17 -128(2) . . . . ?
C13 Cs2A C16 C17 -37.9(7) 2_755 . . . ?
C13 Cs2A C16 C17 119.5(6) . . . . ?
C14 Cs2A C16 C17 137.7(7) . . . . ?
C14 Cs2A C16 C17 -15.8(7) 2_755 . . . ?
C12 Cs2A C16 C17 133.9(6) . . . . ?
N3 Cs2A C16 C17 164.0(6) . . . . ?
C17 Cs2A C16 C17 126.2(11) 2_755 . . . ?
N4 Cs2A C16 C17 -107.7(7) . . . . ?
C11 Cs2A C16 C17 156.3(6) . . . . ?
C16 Cs2A C16 C17 46.6(13) 2_755 . . . ?
C12 Cs2A C16 C17 -27.4(6) 2_755 . . . ?
Cs2 Cs2A C16 C15 100(2) . . . . ?
C13 Cs2A C16 C15 -169.8(5) 2_755 . . . ?
C13 Cs2A C16 C15 -12.4(5) . . . . ?
C14 Cs2A C16 C15 5.8(4) . . . . ?
C14 Cs2A C16 C15 -147.7(5) 2_755 . . . ?
C12 Cs2A C16 C15 2.0(5) . . . . ?
N3 Cs2A C16 C15 32.1(4) . . . . ?
C17 Cs2A C16 C15 -5.7(14) 2_755 . . . ?
N4 Cs2A C16 C15 120.4(7) . . . . ?
C11 Cs2A C16 C15 24.4(5) . . . . ?
C16 Cs2A C16 C15 -85.3(13) 2_755 . . . ?
C12 Cs2A C16 C15 -159.3(5) 2_755 . . . ?
Cs2 Cs2A C16 Cs2A -174(3) . . . 2_755 ?
C13 Cs2A C16 Cs2A -84.5(13) 2_755 . . 2_755 ?
C13 Cs2A C16 Cs2A 72.9(12) . . . 2_755 ?
C14 Cs2A C16 Cs2A 91.1(12) . . . 2_755 ?
C14 Cs2A C16 Cs2A -62.4(11) 2_755 . . 2_755 ?
C12 Cs2A C16 Cs2A 87.3(12) . . . 2_755 ?
N3 Cs2A C16 Cs2A 117.4(12) . . . 2_755 ?
C17 Cs2A C16 Cs2A 79.6(14) 2_755 . . 2_755 ?
N4 Cs2A C16 Cs2A -154.3(13) . . . 2_755 ?
C11 Cs2A C16 Cs2A 109.7(12) . . . 2_755 ?
C16 Cs2A C16 Cs2A 0.000(1) 2_755 . . 2_755 ?
C12 Cs2A C16 Cs2A -74.0(12) 2_755 . . 2_755 ?
C13 Cs2A C16 Cs2 90.0(19) 2_755 . . . ?
C13 Cs2A C16 Cs2 -113(2) . . . . ?
C14 Cs2A C16 Cs2 -94.4(19) . . . . ?
C14 Cs2A C16 Cs2 112(2) 2_755 . . . ?
C12 Cs2A C16 Cs2 -98(2) . . . . ?
N3 Cs2A C16 Cs2 -68.1(19) . . . . ?
C17 Cs2A C16 Cs2 -106(3) 2_755 . . . ?
N4 Cs2A C16 Cs2 20.2(19) . . . . ?
C11 Cs2A C16 Cs2 -75.8(19) . . . . ?
C16 Cs2A C16 Cs2 174(3) 2_755 . . . ?
C12 Cs2A C16 Cs2 100.5(19) 2_755 . . . ?
Cs2 Cs2A C16 Cs2 -176(2) . . . 2_755 ?
C13 Cs2A C16 Cs2 -86.2(4) 2_755 . . 2_755 ?
C13 Cs2A C16 Cs2 71.1(3) . . . 2_755 ?
C14 Cs2A C16 Cs2 89.4(3) . . . 2_755 ?
C14 Cs2A C16 Cs2 -64.2(4) 2_755 . . 2_755 ?
C12 Cs2A C16 Cs2 85.5(3) . . . 2_755 ?
N3 Cs2A C16 Cs2 115.6(3) . . . 2_755 ?
C17 Cs2A C16 Cs2 77.8(12) 2_755 . . 2_755 ?
N4 Cs2A C16 Cs2 -156.1(5) . . . 2_755 ?
C11 Cs2A C16 Cs2 107.9(3) . . . 2_755 ?
C16 Cs2A C16 Cs2 -1.8(10) 2_755 . . 2_755 ?
C12 Cs2A C16 Cs2 -75.8(3) 2_755 . . 2_755 ?
C13 Cs2 C16 N4 84.0(5) 2_755 . . . ?
N3 Cs2 C16 N4 -94.0(5) . . . . ?
C11 Cs2 C16 N4 -104.1(5) . . . . ?
C14 Cs2 C16 N4 -119.3(6) . . . . ?
N2 Cs2 C16 N4 -53.8(5) . . . . ?
N1 Cs2 C16 N4 -0.5(4) . . . . ?
C12 Cs2 C16 N4 -126.6(5) . . . . ?
C13 Cs2 C16 N4 -138.5(5) . . . . ?
C17 Cs2 C16 N4 -164.6(6) 2_755 . . . ?
C13 Cs2 C16 C17 -22.4(6) 2_755 . . . ?
N4 Cs2 C16 C17 -106.4(8) . . . . ?
N3 Cs2 C16 C17 159.6(6) . . . . ?
C11 Cs2 C16 C17 149.5(6) . . . . ?
C14 Cs2 C16 C17 134.3(7) . . . . ?
N2 Cs2 C16 C17 -160.2(6) . . . . ?
N1 Cs2 C16 C17 -106.9(6) . . . . ?
C12 Cs2 C16 C17 127.0(6) . . . . ?
C13 Cs2 C16 C17 115.1(6) . . . . ?
C17 Cs2 C16 C17 89.0(8) 2_755 . . . ?
C13 Cs2 C16 C15 -156.3(5) 2_755 . . . ?
N4 Cs2 C16 C15 119.7(7) . . . . ?
N3 Cs2 C16 C15 25.7(4) . . . . ?
C11 Cs2 C16 C15 15.6(5) . . . . ?
C14 Cs2 C16 C15 0.4(4) . . . . ?
N2 Cs2 C16 C15 65.9(5) . . . . ?
N1 Cs2 C16 C15 119.2(5) . . . . ?
C12 Cs2 C16 C15 -6.9(5) . . . . ?
C13 Cs2 C16 C15 -18.8(4) . . . . ?
C17 Cs2 C16 C15 -44.9(8) 2_755 . . . ?
C13 Cs2 C16 Cs2A -71.0(4) 2_755 . . 2_755 ?
N4 Cs2 C16 Cs2A -155.0(5) . . . 2_755 ?
N3 Cs2 C16 Cs2A 111.0(3) . . . 2_755 ?
C11 Cs2 C16 Cs2A 100.9(3) . . . 2_755 ?
C14 Cs2 C16 Cs2A 85.6(4) . . . 2_755 ?
N2 Cs2 C16 Cs2A 151.2(2) . . . 2_755 ?
N1 Cs2 C16 Cs2A -155.5(3) . . . 2_755 ?
C12 Cs2 C16 Cs2A 78.4(3) . . . 2_755 ?
C13 Cs2 C16 Cs2A 66.5(3) . . . 2_755 ?
C17 Cs2 C16 Cs2A 40.4(7) 2_755 . . 2_755 ?
C13 Cs2 C16 Cs2A -74.8(19) 2_755 . . . ?
N4 Cs2 C16 Cs2A -159(2) . . . . ?
N3 Cs2 C16 Cs2A 107.1(19) . . . . ?
C11 Cs2 C16 Cs2A 97.0(19) . . . . ?
C14 Cs2 C16 Cs2A 81.8(19) . . . . ?
N2 Cs2 C16 Cs2A 147(2) . . . . ?
N1 Cs2 C16 Cs2A -159(2) . . . . ?
C12 Cs2 C16 Cs2A 74.6(19) . . . . ?
C13 Cs2 C16 Cs2A 62.7(19) . . . . ?
C17 Cs2 C16 Cs2A 36.6(17) 2_755 . . . ?
C13 Cs2 C16 Cs2 -72.0(3) 2_755 . . 2_755 ?
N4 Cs2 C16 Cs2 -156.0(6) . . . 2_755 ?
N3 Cs2 C16 Cs2 110.0(4) . . . 2_755 ?
C11 Cs2 C16 Cs2 99.9(4) . . . 2_755 ?
C14 Cs2 C16 Cs2 84.7(4) . . . 2_755 ?
N2 Cs2 C16 Cs2 150.2(4) . . . 2_755 ?
N1 Cs2 C16 Cs2 -156.5(4) . . . 2_755 ?
C12 Cs2 C16 Cs2 77.4(3) . . . 2_755 ?
C13 Cs2 C16 Cs2 65.5(3) . . . 2_755 ?
C17 Cs2 C16 Cs2 39.4(4) 2_755 . . 2_755 ?
N4 C16 C17 C18 0.8(10) . . . . ?
C15 C16 C17 C18 -179.5(8) . . . . ?
Cs2A C16 C17 C18 90.6(7) 2_755 . . . ?
Cs2A C16 C17 C18 76.8(7) . . . . ?
Cs2 C16 C17 C18 69.9(7) . . . . ?
Cs2 C16 C17 C18 97.2(7) 2_755 . . . ?
N4 C16 C17 Cs2A -89.9(6) . . . 2_755 ?
C15 C16 C17 Cs2A 89.8(9) . . . 2_755 ?
Cs2A C16 C17 Cs2A -13.9(3) . . . 2_755 ?
Cs2 C16 C17 Cs2A -20.8(2) . . . 2_755 ?
Cs2 C16 C17 Cs2A 6.6(2) 2_755 . . 2_755 ?
N4 C16 C17 Cs2 -96.5(6) . . . 2_755 ?
C15 C16 C17 Cs2 83.2(9) . . . 2_755 ?
Cs2A C16 C17 Cs2 -6.6(2) 2_755 . . 2_755 ?
Cs2A C16 C17 Cs2 -20.4(2) . . . 2_755 ?
Cs2 C16 C17 Cs2 -27.4(3) . . . 2_755 ?
N4 C16 C17 Cs2A -76.0(5) . . . . ?
C15 C16 C17 Cs2A 103.7(9) . . . . ?
Cs2A C16 C17 Cs2A 13.9(3) 2_755 . . . ?
Cs2 C16 C17 Cs2A -6.9(2) . . . . ?
Cs2 C16 C17 Cs2A 20.4(2) 2_755 . . . ?
Cs2 Cs2A C17 C16 53.5(19) . . . . ?
C13 Cs2A C17 C16 146.4(6) 2_755 . . . ?
C13 Cs2A C17 C16 -52.6(6) . . . . ?
C14 Cs2A C17 C16 -31.5(5) . . . . ?
C14 Cs2A C17 C16 167.5(6) 2_755 . . . ?
C12 Cs2A C17 C16 -45.5(6) . . . . ?
N3 Cs2A C17 C16 -13.5(5) . . . . ?
C17 Cs2A C17 C16 -128.1(14) 2_755 . . . ?
N4 Cs2A C17 C16 39.4(5) . . . . ?
C11 Cs2A C17 C16 -23.2(6) . . . . ?
C16 Cs2A C17 C16 -156.9(6) 2_755 . . . ?
C12 Cs2A C17 C16 152.0(6) 2_755 . . . ?
Cs2 Cs2A C17 C18 -58(2) . . . . ?
C13 Cs2A C17 C18 35.2(6) 2_755 . . . ?
C13 Cs2A C17 C18 -163.8(6) . . . . ?
C14 Cs2A C17 C18 -142.7(6) . . . . ?
C14 Cs2A C17 C18 56.3(6) 2_755 . . . ?
C12 Cs2A C17 C18 -156.6(6) . . . . ?
N3 Cs2A C17 C18 -124.7(6) . . . . ?
C17 Cs2A C17 C18 120.7(13) 2_755 . . . ?
N4 Cs2A C17 C18 -71.8(6) . . . . ?
C11 Cs2A C17 C18 -134.4(6) . . . . ?
C16 Cs2A C17 C18 91.9(8) 2_755 . . . ?
C12 Cs2A C17 C18 40.8(6) 2_755 . . . ?
Cs2 Cs2A C17 Cs2A -178(3) . . . 2_755 ?
C13 Cs2A C17 Cs2A -85.5(12) 2_755 . . 2_755 ?
C13 Cs2A C17 Cs2A 75.5(12) . . . 2_755 ?
C14 Cs2A C17 Cs2A 96.6(12) . . . 2_755 ?
C14 Cs2A C17 Cs2A -64.4(11) 2_755 . . 2_755 ?
C12 Cs2A C17 Cs2A 82.7(12) . . . 2_755 ?
N3 Cs2A C17 Cs2A 114.6(13) . . . 2_755 ?
C17 Cs2A C17 Cs2A 0.000(2) 2_755 . . 2_755 ?
N4 Cs2A C17 Cs2A 167.5(13) . . . 2_755 ?
C11 Cs2A C17 Cs2A 104.9(13) . . . 2_755 ?
C16 Cs2A C17 Cs2A -28.8(8) 2_755 . . 2_755 ?
C12 Cs2A C17 Cs2A -79.9(12) 2_755 . . 2_755 ?
Cs2 Cs2A C17 Cs2 -179(2) . . . 2_755 ?
C13 Cs2A C17 Cs2 -86.0(3) 2_755 . . 2_755 ?
C13 Cs2A C17 Cs2 75.0(3) . . . 2_755 ?
C14 Cs2A C17 Cs2 96.1(3) . . . 2_755 ?
C14 Cs2A C17 Cs2 -64.9(3) 2_755 . . 2_755 ?
C12 Cs2A C17 Cs2 82.1(3) . . . 2_755 ?
N3 Cs2A C17 Cs2 114.1(3) . . . 2_755 ?
C17 Cs2A C17 Cs2 -0.5(11) 2_755 . . 2_755 ?
N4 Cs2A C17 Cs2 167.0(4) . . . 2_755 ?
C11 Cs2A C17 Cs2 104.4(3) . . . 2_755 ?
C16 Cs2A C17 Cs2 -29.3(5) 2_755 . . 2_755 ?
C12 Cs2A C17 Cs2 -80.4(3) 2_755 . . 2_755 ?
C16 C17 C18 C19 -0.1(11) . . . . ?
Cs2A C17 C18 C19 80.3(7) 2_755 . . . ?
Cs2 C17 C18 C19 87.7(7) 2_755 . . . ?
Cs2A C17 C18 C19 65.4(7) . . . . ?
C16 C17 C18 Cs2A -80.5(7) . . . 2_755 ?
Cs2 C17 C18 Cs2A 7.4(2) 2_755 . . 2_755 ?
Cs2A C17 C18 Cs2A -15.0(3) . . . 2_755 ?
C17 C18 C19 N4 -0.5(10) . . . . ?
Cs2A C18 C19 N4 62.7(6) 2_755 . . . ?
C17 C18 C19 C20 175.9(9) . . . . ?
Cs2A C18 C19 C20 -120.8(9) 2_755 . . . ?
C17 C18 C19 Cs2 -67.6(8) . . . . ?
Cs2A C18 C19 Cs2 -4.3(3) 2_755 . . . ?
C17 C18 C19 Cs2A -66.4(7) . . . . ?
Cs2A C18 C19 Cs2A -3.1(4) 2_755 . . . ?
C16 N4 C19 C18 1.0(9) . . . . ?
Cs2 N4 C19 C18 -88.2(6) . . . . ?
Cs2A N4 C19 C18 -79.5(6) . . . . ?
C16 N4 C19 C20 -175.8(7) . . . . ?
Cs2 N4 C19 C20 95.0(7) . . . . ?
Cs2A N4 C19 C20 103.6(7) . . . . ?
C16 N4 C19 Cs2 89.2(6) . . . . ?
Cs2A N4 C19 Cs2 8.7(2) . . . . ?
C16 N4 C19 Cs2A 80.6(6) . . . . ?
Cs2 N4 C19 Cs2A -8.7(2) . . . . ?
C13 Cs2 C19 C18 -70.2(6) 2_755 . . . ?
N4 Cs2 C19 C18 104.9(8) . . . . ?
N3 Cs2 C19 C18 107.2(6) . . . . ?
C11 Cs2 C19 C18 108.1(6) . . . . ?
C14 Cs2 C19 C18 84.1(6) . . . . ?
N2 Cs2 C19 C18 164.9(6) . . . . ?
N1 Cs2 C19 C18 -159.9(6) . . . . ?
C12 Cs2 C19 C18 86.0(6) . . . . ?
C16 Cs2 C19 C18 68.1(6) . . . . ?
C13 Cs2 C19 C18 72.2(6) . . . . ?
C17 Cs2 C19 C18 -70.7(12) 2_755 . . . ?
C13 Cs2 C19 N4 -175.1(5) 2_755 . . . ?
N3 Cs2 C19 N4 2.3(5) . . . . ?
C11 Cs2 C19 N4 3.2(5) . . . . ?
C14 Cs2 C19 N4 -20.9(5) . . . . ?
N2 Cs2 C19 N4 60.0(5) . . . . ?
N1 Cs2 C19 N4 95.1(5) . . . . ?
C12 Cs2 C19 N4 -18.9(5) . . . . ?
C16 Cs2 C19 N4 -36.8(4) . . . . ?
C13 Cs2 C19 N4 -32.7(5) . . . . ?
C17 Cs2 C19 N4 -175.6(8) 2_755 . . . ?
C13 Cs2 C19 C20 65.4(5) 2_755 . . . ?
N4 Cs2 C19 C20 -119.5(8) . . . . ?
N3 Cs2 C19 C20 -117.2(5) . . . . ?
C11 Cs2 C19 C20 -116.3(5) . . . . ?
C14 Cs2 C19 C20 -140.3(6) . . . . ?
N2 Cs2 C19 C20 -59.5(6) . . . . ?
N1 Cs2 C19 C20 -24.3(5) . . . . ?
C12 Cs2 C19 C20 -138.4(5) . . . . ?
C16 Cs2 C19 C20 -156.3(7) . . . . ?
C13 Cs2 C19 C20 -152.2(5) . . . . ?
C17 Cs2 C19 C20 64.9(11) 2_755 . . . ?
C13 Cs2 C19 Cs2A -78.8(19) 2_755 . . . ?
N4 Cs2 C19 Cs2A 96.4(19) . . . . ?
N3 Cs2 C19 Cs2A 98.6(19) . . . . ?
C11 Cs2 C19 Cs2A 99.6(19) . . . . ?
C14 Cs2 C19 Cs2A 75.5(19) . . . . ?
N2 Cs2 C19 Cs2A 156(2) . . . . ?
N1 Cs2 C19 Cs2A -168.5(19) . . . . ?
C12 Cs2 C19 Cs2A 77.4(19) . . . . ?
C16 Cs2 C19 Cs2A 59.6(19) . . . . ?
C13 Cs2 C19 Cs2A 63.6(18) . . . . ?
C17 Cs2 C19 Cs2A -79(2) 2_755 . . . ?
Cs2 Cs2A C19 C18 -171(2) . . . . ?
C13 Cs2A C19 C18 -79.2(6) 2_755 . . . ?
C13 Cs2A C19 C18 80.9(6) . . . . ?
C14 Cs2A C19 C18 90.8(6) . . . . ?
C14 Cs2A C19 C18 -69.0(6) 2_755 . . . ?
C12 Cs2A C19 C18 98.7(6) . . . . ?
N3 Cs2A C19 C18 114.6(6) . . . . ?
C17 Cs2A C19 C18 -124.2(12) 2_755 . . . ?
N4 Cs2A C19 C18 108.3(8) . . . . ?
C11 Cs2A C19 C18 118.6(6) . . . . ?
C16 Cs2A C19 C18 -75.9(9) 2_755 . . . ?
C12 Cs2A C19 C18 -61.3(6) 2_755 . . . ?
Cs2 Cs2A C19 N4 80.3(19) . . . . ?
C13 Cs2A C19 N4 172.6(5) 2_755 . . . ?
C13 Cs2A C19 N4 -27.4(5) . . . . ?
C14 Cs2A C19 N4 -17.4(5) . . . . ?
C14 Cs2A C19 N4 -177.3(5) 2_755 . . . ?
C12 Cs2A C19 N4 -9.6(6) . . . . ?
N3 Cs2A C19 N4 6.3(5) . . . . ?
C17 Cs2A C19 N4 127.5(12) 2_755 . . . ?
C11 Cs2A C19 N4 10.4(5) . . . . ?
C16 Cs2A C19 N4 175.9(7) 2_755 . . . ?
C12 Cs2A C19 N4 -169.6(5) 2_755 . . . ?
Cs2 Cs2A C19 C20 -38(2) . . . . ?
C13 Cs2A C19 C20 54.7(6) 2_755 . . . ?
C13 Cs2A C19 C20 -145.3(6) . . . . ?
C14 Cs2A C19 C20 -135.3(6) . . . . ?
C14 Cs2A C19 C20 64.8(6) 2_755 . . . ?
C12 Cs2A C19 C20 -127.5(6) . . . . ?
N3 Cs2A C19 C20 -111.5(6) . . . . ?
C17 Cs2A C19 C20 9.7(14) 2_755 . . . ?
N4 Cs2A C19 C20 -117.9(8) . . . . ?
C11 Cs2A C19 C20 -107.5(6) . . . . ?
C16 Cs2A C19 C20 58.0(9) 2_755 . . . ?
C12 Cs2A C19 C20 72.5(6) 2_755 . . . ?
C13 Cs2A C19 Cs2 92.3(19) 2_755 . . . ?
C13 Cs2A C19 Cs2 -108(2) . . . . ?
C14 Cs2A C19 Cs2 -97.7(19) . . . . ?
C14 Cs2A C19 Cs2 102.4(19) 2_755 . . . ?
C12 Cs2A C19 Cs2 -89.9(19) . . . . ?
N3 Cs2A C19 Cs2 -74.0(18) . . . . ?
C17 Cs2A C19 Cs2 47.3(14) 2_755 . . . ?
N4 Cs2A C19 Cs2 -80.3(19) . . . . ?
C11 Cs2A C19 Cs2 -69.9(18) . . . . ?
C16 Cs2A C19 Cs2 96(2) 2_755 . . . ?
C12 Cs2A C19 Cs2 110.1(19) 2_755 . . . ?
N1 C1 C20 C19 75.0(10) . . . . ?
C2 C1 C20 C19 -110.8(10) . . . . ?
Cs2 C1 C20 C19 -1.0(8) . . . . ?
N1 C1 C20 C25 -164.2(8) . . . . ?
C2 C1 C20 C25 10.0(13) . . . . ?
Cs2 C1 C20 C25 119.8(7) . . . . ?
N1 C1 C20 C26 -45.6(11) . . . . ?
C2 C1 C20 C26 128.6(10) . . . . ?
Cs2 C1 C20 C26 -121.6(6) . . . . ?
C18 C19 C20 C1 112.5(11) . . . . ?
N4 C19 C20 C1 -71.6(10) . . . . ?
Cs2 C19 C20 C1 1.0(8) . . . . ?
Cs2A C19 C20 C1 6.1(9) . . . . ?
C18 C19 C20 C25 -8.9(13) . . . . ?
N4 C19 C20 C25 167.1(8) . . . . ?
Cs2 C19 C20 C25 -120.4(6) . . . . ?
Cs2A C19 C20 C25 -115.3(7) . . . . ?
C18 C19 C20 C26 -126.4(10) . . . . ?
N4 C19 C20 C26 49.5(10) . . . . ?
Cs2 C19 C20 C26 122.1(6) . . . . ?
Cs2A C19 C20 C26 127.2(6) . . . . ?
C4 C5 C27 C28 -153.5(8) . . . . ?
C6 C5 C27 C28 -31.4(11) . . . . ?
C21 C5 C27 C28 87.9(10) . . . . ?
C4 C5 C27 C32 29.5(11) . . . . ?
C6 C5 C27 C32 151.7(8) . . . . ?
C21 C5 C27 C32 -89.0(10) . . . . ?
C32 C27 C28 C29 -2.1(13) . . . . ?
C5 C27 C28 C29 -179.1(8) . . . . ?
C27 C28 C29 C30 -0.9(14) . . . . ?
C27 C28 C29 Cs1 -78.2(10) . . . . ?
O1A Cs1 C29 C30 169.0(6) . . . . ?
O5 Cs1 C29 C30 96.4(6) . . . . ?
O3 Cs1 C29 C30 133.5(6) . . . . ?
Cl1C Cs1 C29 C30 -37.9(6) . . . . ?
O6 Cs1 C29 C30 31.3(7) . . . . ?
O1 Cs1 C29 C30 34.9(5) . . . . ?
Cl1 Cs1 C29 C30 -102.5(6) . . . . ?
O2 Cs1 C29 C30 48.5(6) . . . . ?
Cl1B Cs1 C29 C30 -28.0(6) . . . . ?
C63 Cs1 C29 C30 177.3(5) . . . . ?
C3A Cs1 C29 C30 147.9(7) . . . . ?
O1A Cs1 C29 C28 -78.1(7) . . . . ?
O5 Cs1 C29 C28 -150.7(7) . . . . ?
O3 Cs1 C29 C28 -113.6(7) . . . . ?
Cl1C Cs1 C29 C28 75.0(8) . . . . ?
O6 Cs1 C29 C28 144.2(6) . . . . ?
O1 Cs1 C29 C28 147.9(9) . . . . ?
Cl1 Cs1 C29 C28 10.4(7) . . . . ?
C30 Cs1 C29 C28 112.9(10) . . . . ?
O2 Cs1 C29 C28 161.4(7) . . . . ?
Cl1B Cs1 C29 C28 84.9(7) . . . . ?
C63 Cs1 C29 C28 -69.8(8) . . . . ?
C3A Cs1 C29 C28 -99.2(8) . . . . ?
C28 C29 C30 C31 2.9(14) . . . . ?
Cs1 C29 C30 C31 111.0(9) . . . . ?
C28 C29 C30 O1 -174.6(8) . . . . ?
Cs1 C29 C30 O1 -66.5(7) . . . . ?
C28 C29 C30 Cs1 -108.1(8) . . . . ?
C33 O1 C30 C31 7.7(13) . . . . ?
Cs1 O1 C30 C31 -96.2(9) . . . . ?
C33 O1 C30 C29 -175.0(8) . . . . ?
Cs1 O1 C30 C29 81.2(7) . . . . ?
C33 O1 C30 Cs1 103.9(7) . . . . ?
O1A Cs1 C30 C31 -134.2(6) . . . . ?
O5 Cs1 C30 C31 148.0(6) . . . . ?
O3 Cs1 C30 C31 133.6(7) . . . . ?
Cl1C Cs1 C30 C31 17.6(7) . . . . ?
O6 Cs1 C30 C31 82.4(6) . . . . ?
O1 Cs1 C30 C31 120.5(9) . . . . ?
Cl1 Cs1 C30 C31 -50.5(6) . . . . ?
O2 Cs1 C30 C31 109.7(7) . . . . ?
Cl1B Cs1 C30 C31 27.7(6) . . . . ?
C63 Cs1 C30 C31 -129.6(10) . . . . ?
C3A Cs1 C30 C31 -150.0(7) . . . . ?
O1A Cs1 C30 C29 -11.9(6) . . . . ?
O5 Cs1 C30 C29 -89.7(6) . . . . ?
O3 Cs1 C30 C29 -104.1(8) . . . . ?
Cl1C Cs1 C30 C29 139.9(7) . . . . ?
O6 Cs1 C30 C29 -155.2(5) . . . . ?
O1 Cs1 C30 C29 -117.2(9) . . . . ?
Cl1 Cs1 C30 C29 71.8(6) . . . . ?
O2 Cs1 C30 C29 -128.0(6) . . . . ?
Cl1B Cs1 C30 C29 150.0(6) . . . . ?
C63 Cs1 C30 C29 -7.3(14) . . . . ?
C3A Cs1 C30 C29 -27.6(6) . . . . ?
O1A Cs1 C30 O1 105.3(6) . . . . ?
O5 Cs1 C30 O1 27.5(6) . . . . ?
O3 Cs1 C30 O1 13.1(11) . . . . ?
Cl1C Cs1 C30 O1 -102.9(6) . . . . ?
O6 Cs1 C30 O1 -38.1(6) . . . . ?
Cl1 Cs1 C30 O1 -171.0(6) . . . . ?
O2 Cs1 C30 O1 -10.8(5) . . . . ?
Cl1B Cs1 C30 O1 -92.8(6) . . . . ?
C63 Cs1 C30 O1 109.9(10) . . . . ?
C3A Cs1 C30 O1 89.6(6) . . . . ?
C29 C30 C31 C32 -1.9(15) . . . . ?
O1 C30 C31 C32 175.3(9) . . . . ?
Cs1 C30 C31 C32 100.7(9) . . . . ?
C30 C31 C32 C27 -1.1(15) . . . . ?
C28 C27 C32 C31 3.1(13) . . . . ?
C5 C27 C32 C31 -179.9(9) . . . . ?
C30 O1 C33 C34 175.2(8) . . . . ?
Cs1 O1 C33 C34 -89.1(8) . . . . ?
C30 O1 C33 Cs1 -95.7(7) . . . . ?
O1A Cs1 C33 O1 -28.3(7) . . . . ?
O5 Cs1 C33 O1 -90.1(5) . . . . ?
O3 Cs1 C33 O1 -129.7(5) . . . . ?
Cl1C Cs1 C33 O1 128.4(6) . . . . ?
O6 Cs1 C33 O1 -151.5(6) . . . . ?
Cl1 Cs1 C33 O1 75.7(5) . . . . ?
C30 Cs1 C33 O1 34.7(5) . . . . ?
O2 Cs1 C33 O1 -112.1(7) . . . . ?
Cl1B Cs1 C33 O1 135.1(6) . . . . ?
C63 Cs1 C33 O1 -130.3(5) . . . . ?
C3A Cs1 C33 O1 -22.0(6) . . . . ?
O1A Cs1 C33 C34 77.1(8) . . . . ?
O5 Cs1 C33 C34 15.4(7) . . . . ?
O3 Cs1 C33 C34 -24.3(8) . . . . ?
Cl1C Cs1 C33 C34 -126.2(8) . . . . ?
O6 Cs1 C33 C34 -46.1(7) . . . . ?
O1 Cs1 C33 C34 105.4(10) . . . . ?
Cl1 Cs1 C33 C34 -178.9(6) . . . . ?
C30 Cs1 C33 C34 140.1(9) . . . . ?
O2 Cs1 C33 C34 -6.7(5) . . . . ?
Cl1B Cs1 C33 C34 -119.4(8) . . . . ?
C63 Cs1 C33 C34 -24.9(10) . . . . ?
C3A Cs1 C33 C34 83.4(7) . . . . ?
C35 O2 C34 C33 167.9(8) . . . . ?
Cs1 O2 C34 C33 -12.6(10) . . . . ?
O1 C33 C34 O2 68.8(11) . . . . ?
Cs1 C33 C34 O2 11.1(9) . . . . ?
C34 O2 C35 C40 94.9(9) . . . . ?
Cs1 O2 C35 C40 -84.4(10) . . . . ?
C34 O2 C35 C36 -87.3(9) . . . . ?
Cs1 O2 C35 C36 93.3(9) . . . . ?
C40 C35 C36 C37 -4.1(13) . . . . ?
O2 C35 C36 C37 178.2(7) . . . . ?
C40 C35 C36 C62 173.3(8) . . . . ?
O2 C35 C36 C62 -4.4(12) . . . . ?
C35 C36 C37 C38 1.1(13) . . . . ?
C62 C36 C37 C38 -176.2(8) . . . . ?
C36 C37 C38 C39 1.6(14) . . . . ?
C37 C38 C39 C40 -1.6(14) . . . . ?
C36 C35 C40 C39 4.1(13) . . . . ?
O2 C35 C40 C39 -178.2(7) . . . . ?
C36 C35 C40 C41 -171.2(8) . . . . ?
O2 C35 C40 C41 6.5(12) . . . . ?
C38 C39 C40 C35 -1.2(13) . . . . ?
C38 C39 C40 C41 174.3(8) . . . . ?
C35 C40 C41 C42 108.9(10) . . . . ?
C39 C40 C41 C42 -66.4(12) . . . . ?
C40 C41 C42 C47 102.3(10) . . . . ?
C40 C41 C42 C43 -75.3(11) . . . . ?
Cs1 O5 C43 C44 72.8(18) . . . . ?
Cs1 O5 C43 C42 -107.6(15) . . . . ?
C47 C42 C43 C44 -1.1(12) . . . . ?
C41 C42 C43 C44 176.5(8) . . . . ?
C47 C42 C43 O5 179.2(7) . . . . ?
C41 C42 C43 O5 -3.1(11) . . . . ?
O5 C43 C44 C45 -178.6(7) . . . . ?
C42 C43 C44 C45 1.8(13) . . . . ?
O5 C43 C44 C48 4.4(13) . . . . ?
C42 C43 C44 C48 -175.2(8) . . . . ?
C43 C44 C45 C46 -1.2(13) . . . . ?
C48 C44 C45 C46 175.8(8) . . . . ?
C44 C45 C46 C47 0.1(13) . . . . ?
C45 C46 C47 C42 0.6(13) . . . . ?
C43 C42 C47 C46 0.0(12) . . . . ?
C41 C42 C47 C46 -177.7(8) . . . . ?
C43 C44 C48 C49 73.3(12) . . . . ?
C45 C44 C48 C49 -103.7(10) . . . . ?
C44 C48 C49 C54 66.3(12) . . . . ?
C44 C48 C49 C50 -110.4(10) . . . . ?
C63 O3 C50 C51 105.2(8) . . . . ?
Cs1 O3 C50 C51 -91.4(10) . . . . ?
C63 O3 C50 C49 -79.5(9) . . . . ?
Cs1 O3 C50 C49 83.9(10) . . . . ?
C54 C49 C50 O3 179.7(7) . . . . ?
C48 C49 C50 O3 -3.5(12) . . . . ?
C54 C49 C50 C51 -5.2(12) . . . . ?
C48 C49 C50 C51 171.7(8) . . . . ?
O3 C50 C51 C52 -179.9(7) . . . . ?
C49 C50 C51 C52 5.0(12) . . . . ?
O3 C50 C51 C55 3.2(11) . . . . ?
C49 C50 C51 C55 -171.9(7) . . . . ?
C50 C51 C52 C53 -0.8(12) . . . . ?
C55 C51 C52 C53 176.2(8) . . . . ?
C51 C52 C53 C54 -3.0(13) . . . . ?
C52 C53 C54 C49 2.8(14) . . . . ?
C50 C49 C54 C53 1.2(13) . . . . ?
C48 C49 C54 C53 -175.7(9) . . . . ?
C52 C51 C55 C56 -64.1(10) . . . . ?
C50 C51 C55 C56 112.7(9) . . . . ?
C51 C55 C56 C61 100.6(10) . . . . ?
C51 C55 C56 C57 -76.3(10) . . . . ?
Cs1 O6 C57 C58 112(2) . . . . ?
Cs1 O6 C57 C56 -67(2) . . . . ?
C61 C56 C57 C58 -0.1(14) . . . . ?
C55 C56 C57 C58 176.8(9) . . . . ?
C61 C56 C57 O6 179.6(8) . . . . ?
C55 C56 C57 O6 -3.4(12) . . . . ?
O6 C57 C58 C59 -179.1(8) . . . . ?
C56 C57 C58 C59 0.6(14) . . . . ?
O6 C57 C58 C62 5.3(14) . . . . ?
C56 C57 C58 C62 -174.9(8) . . . . ?
C57 C58 C59 C60 -0.8(15) . . . . ?
C62 C58 C59 C60 174.7(9) . . . . ?
C58 C59 C60 C61 0.6(15) . . . . ?
C57 C56 C61 C60 -0.2(14) . . . . ?
C55 C56 C61 C60 -177.0(9) . . . . ?
C59 C60 C61 C56 0.0(15) . . . . ?
C57 C58 C62 C36 75.1(11) . . . . ?
C59 C58 C62 C36 -100.2(10) . . . . ?
C37 C36 C62 C58 67.5(11) . . . . ?
C35 C36 C62 C58 -109.8(9) . . . . ?
C50 O3 C63 C64 -77.7(9) . . . . ?
Cs1 O3 C63 C64 112.1(6) . . . . ?
C50 O3 C63 Cs1 170.1(7) . . . . ?
O1A Cs1 C63 O3 -122.3(5) . . . . ?
O5 Cs1 C63 O3 -41.4(4) . . . . ?
Cl1C Cs1 C63 O3 88.1(5) . . . . ?
O6 Cs1 C63 O3 22.6(4) . . . . ?
O1 Cs1 C63 O3 -45.8(7) . . . . ?
Cl1 Cs1 C63 O3 155.8(4) . . . . ?
C30 Cs1 C63 O3 -127.4(9) . . . . ?
O2 Cs1 C63 O3 -10.8(5) . . . . ?
Cl1B Cs1 C63 O3 77.5(5) . . . . ?
C3A Cs1 C63 O3 -107.6(5) . . . . ?
O1A Cs1 C63 C64 138.7(7) . . . . ?
O5 Cs1 C63 C64 -140.3(6) . . . . ?
O3 Cs1 C63 C64 -98.9(7) . . . . ?
Cl1C Cs1 C63 C64 -10.8(7) . . . . ?
O6 Cs1 C63 C64 -76.3(6) . . . . ?
O1 Cs1 C63 C64 -144.8(5) . . . . ?
Cl1 Cs1 C63 C64 56.9(6) . . . . ?
C30 Cs1 C63 C64 133.7(10) . . . . ?
O2 Cs1 C63 C64 -109.7(6) . . . . ?
Cl1B Cs1 C63 C64 -21.4(7) . . . . ?
C3A Cs1 C63 C64 153.4(6) . . . . ?
C65 O4 C64 C63 -81.6(9) . . . . ?
O3 C63 C64 O4 -70.0(9) . . . . ?
Cs1 C63 C64 O4 -7.5(9) . . . . ?
C64 O4 C65 C70 4.8(11) . . . . ?
C64 O4 C65 C66 -174.3(7) . . . . ?
C70 C65 C66 C67 2.2(12) . . . . ?
O4 C65 C66 C67 -178.6(7) . . . . ?
C65 C66 C67 C68 -0.8(12) . . . . ?
C66 C67 C68 C69 -1.1(12) . . . . ?
C66 C67 C68 C15 177.9(7) . . . . ?
C14 C15 C68 C67 -146.1(8) . . . . ?
C16 C15 C68 C67 -23.8(10) . . . . ?
C24 C15 C68 C67 94.4(9) . . . . ?
C14 C15 C68 C69 32.9(10) . . . . ?
C16 C15 C68 C69 155.2(7) . . . . ?
C24 C15 C68 C69 -86.6(9) . . . . ?
C67 C68 C69 C70 1.6(12) . . . . ?
C15 C68 C69 C70 -177.4(7) . . . . ?
O4 C65 C70 C69 179.2(7) . . . . ?
C66 C65 C70 C69 -1.7(12) . . . . ?
C68 C69 C70 C65 -0.2(13) . . . . ?
O5 Cs1 O1A C2A 62.5(10) . . . . ?
O3 Cs1 O1A C2A 122.3(11) . . . . ?
Cl1C Cs1 O1A C2A -131.8(11) . . . . ?
O6 Cs1 O1A C2A 100.5(10) . . . . ?
O1 Cs1 O1A C2A -15.0(11) . . . . ?
Cl1 Cs1 O1A C2A -115.2(10) . . . . ?
C30 Cs1 O1A C2A -39.4(11) . . . . ?
O2 Cs1 O1A C2A 40.1(11) . . . . ?
Cl1B Cs1 O1A C2A -129.5(11) . . . . ?
C63 Cs1 O1A C2A 141.7(11) . . . . ?
C3A Cs1 O1A C2A -14.3(10) . . . . ?
Cs1 O1A C2A C3A 24.3(17) . . . . ?
O1A C2A C3A Cs1 -15.6(11) . . . . ?
O1A Cs1 C3A C2A 11.0(8) . . . . ?
O5 Cs1 C3A C2A -78.3(9) . . . . ?
O3 Cs1 C3A C2A -30.0(9) . . . . ?
Cl1C Cs1 C3A C2A 145.4(9) . . . . ?
O6 Cs1 C3A C2A -83.2(10) . . . . ?
O1 Cs1 C3A C2A -169.7(9) . . . . ?
Cl1 Cs1 C3A C2A 91.7(9) . . . . ?
C30 Cs1 C3A C2A 166.9(9) . . . . ?
O2 Cs1 C3A C2A -124.3(9) . . . . ?
Cl1B Cs1 C3A C2A 163.0(8) . . . . ?
C63 Cs1 C3A C2A -9.1(9) . . . . ?
O1A Cs1 Cl1B C1B -88.4(13) . . . . ?
O5 Cs1 Cl1B C1B 77.8(9) . . . . ?
O3 Cs1 Cl1B C1B 13.2(10) . . . . ?
Cl1C Cs1 Cl1B C1B -82(2) . . . . ?
O6 Cs1 Cl1B C1B 47.9(9) . . . . ?
O1 Cs1 Cl1B C1B 151.2(9) . . . . ?
Cl1 Cs1 Cl1B C1B -103.2(9) . . . . ?
C30 Cs1 Cl1B C1B 175.1(10) . . . . ?
O2 Cs1 Cl1B C1B 100.8(9) . . . . ?
C63 Cs1 Cl1B C1B -10.0(10) . . . . ?
C3A Cs1 Cl1B C1B 179.2(9) . . . . ?
O1A Cs1 Cl3B C1B 177.5(10) . . . . ?
O5 Cs1 Cl3B C1B -92.4(11) . . . . ?
O3 Cs1 Cl3B C1B -132.2(12) . . . . ?
Cl1C Cs1 Cl3B C1B 32.2(9) . . . . ?
O6 Cs1 Cl3B C1B -74.0(11) . . . . ?
O1 Cs1 Cl3B C1B 7.2(12) . . . . ?
Cl1 Cs1 Cl3B C1B 101.3(11) . . . . ?
C30 Cs1 Cl3B C1B 31.9(12) . . . . ?
O2 Cs1 Cl3B C1B -40.9(11) . . . . ?
Cl1B Cs1 Cl3B C1B 18.2(9) . . . . ?
C63 Cs1 Cl3B C1B -154.4(12) . . . . ?
C3A Cs1 Cl3B C1B 153.3(13) . . . . ?
Cs1 Cl3B C1B Cl2B -157.0(12) . . . . ?
Cs1 Cl3B C1B Cl1B -30.1(13) . . . . ?
Cs1 Cl1B C1B Cl2B 159.1(12) . . . . ?
Cs1 Cl1B C1B Cl3B 32.2(14) . . . . ?
O1A Cs1 Cl1C C1C -70.9(14) . . . . ?
O5 Cs1 Cl1C C1C 90.3(13) . . . . ?
O3 Cs1 Cl1C C1C 24.0(13) . . . . ?
O6 Cs1 Cl1C C1C 65.5(12) . . . . ?
O1 Cs1 Cl1C C1C 164.4(12) . . . . ?
Cl1 Cs1 Cl1C C1C -89.3(12) . . . . ?
C30 Cs1 Cl1C C1C -172.9(13) . . . . ?
O2 Cs1 Cl1C C1C 116.0(12) . . . . ?
Cl1B Cs1 Cl1C C1C 113(3) . . . . ?
C63 Cs1 Cl1C C1C 0.1(13) . . . . ?
C3A Cs1 Cl1C C1C -151.0(12) . . . . ?
Cs1 Cl1C C1C Cl3C -35(2) . . . . ?
Cs1 Cl1C C1C Cl2C -167.4(13) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 Cl1 0.88 2.41 3.285(7) 176 .
N2 H2 Cl1 0.88 2.44 3.323(7) 177 .
N3 H3 Cl1 0.88 2.47 3.316(7) 162 .
N4 H4 Cl1 0.88 2.42 3.304(7) 178 .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.495
_refine_diff_density_min         -1.950
_refine_diff_density_rms         0.152
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_shelxl
_audit_block_doi                 10.5517/cc13dwcr
_database_code_depnum_ccdc_archive 'CCDC 1025274'
_audit_update_record             
;
2014-09-21 deposited with the CCDC.
2014-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ksk1761
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C70 H68 N4 O6, Cs 1+, F 1-, 2 C H Cl3, 2 C H4 O'
_chemical_formula_sum            'C74 H78 Cl6 Cs F N4 O8'
_chemical_formula_weight         1516.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5824(10)
_cell_length_b                   16.3849(12)
_cell_length_c                   18.0859(11)
_cell_angle_alpha                89.080(3)
_cell_angle_beta                 89.123(3)
_cell_angle_gamma                70.854(2)
_cell_volume                     3521.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    65409
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      25.0

_exptl_crystal_description       colorless
_exptl_crystal_colour            prisms
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1560
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
Abscor. T. Higashi (2001). The Rigaku Corporation, Tokyo, Japan.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku AFC-12 with Saturn 724+ CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            65409
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.24
_diffrn_reflns_theta_max         27.48
_reflns_number_total             16073
_reflns_number_gt                12280
_reflns_threshold_expression     >2sigma(I)




_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'

_computing_structure_solution    
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  ?








_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 The Cs ion was disordered about two positions.  The disorder was modeled by 
assigning the site occupancy factor for Cs1 to the variable x and (1-x) to 
the site occupancy factor for Cs1a.  A common isotropic displacement 
parameter was refined for both atoms while refining x.  In this way, the 
site occupancy factor for Cs1 refined to 68(2)%.  The attached methanol 
molecule appeared to be disordered as well due to the very high and 
oddly shaped displacement parameters.  A disorder model was applied to this 
solvent molecule where the site occupancy factors were assigned to those 
found for the Cs ions.  The hydroxyl H atoms were not included in the 
final refinement model.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0366P)²+3.5650P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16073
_refine_ls_number_parameters     885
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0620
_refine_ls_wR_factor_ref         0.1394
_refine_ls_wR_factor_gt          0.1307
_refine_ls_goodness_of_fit_ref   1.258
_refine_ls_restrained_S_all      1.281
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3652(3) 0.9942(2) 0.41118(17) 0.0163(6) Uani 1 1 d . . .
C2 C 0.3686(3) 1.0740(2) 0.43005(19) 0.0220(7) Uani 1 1 d . . .
H2 H 0.3378 1.1045 0.4738 0.026 Uiso 1 1 calc R . .
C3 C 0.4261(3) 1.1030(2) 0.37291(18) 0.0193(7) Uani 1 1 d . . .
H3 H 0.4411 1.1562 0.3715 0.023 Uiso 1 1 calc R . .
C4 C 0.4564(2) 1.04009(19) 0.31970(17) 0.0146(6) Uani 1 1 d . . .
C5 C 0.5281(3) 1.03019(19) 0.24978(18) 0.0161(6) Uani 1 1 d . . .
C6 C 0.4544(2) 1.04572(19) 0.18227(17) 0.0154(6) Uani 1 1 d . . .
C7 C 0.4271(3) 1.1099(2) 0.12993(18) 0.0204(7) Uani 1 1 d . . .
H7 H 0.4480 1.1607 0.1301 0.024 Uiso 1 1 calc R . .
C8 C 0.3621(3) 1.0877(2) 0.07518(19) 0.0211(7) Uani 1 1 d . . .
H8 H 0.3317 1.1209 0.0323 0.025 Uiso 1 1 calc R A 2
C9 C 0.3511(3) 1.0098(2) 0.09520(17) 0.0164(6) Uani 1 1 d . . .
C10 C 0.2981(3) 0.9509(2) 0.05762(17) 0.0177(7) Uani 1 1 d . . .
C11 C 0.1981(3) 0.9450(2) 0.10189(17) 0.0169(6) Uani 1 1 d . . .
C12 C 0.0845(3) 0.9819(2) 0.09153(19) 0.0213(7) Uani 1 1 d . . .
H12 H 0.0497 1.0213 0.0530 0.026 Uiso 1 1 calc R B 1
C13 C 0.0281(3) 0.9509(2) 0.14873(19) 0.0203(7) Uani 1 1 d . . .
H13 H -0.0510 0.9653 0.1550 0.024 Uiso 1 1 calc R C 1
C14 C 0.1089(2) 0.89622(18) 0.19317(17) 0.0142(6) Uani 1 1 d . . .
C15 C 0.0983(2) 0.84344(19) 0.26032(17) 0.0152(6) Uani 1 1 d . . .
C16 C 0.1172(3) 0.8850(2) 0.33099(18) 0.0165(6) Uani 1 1 d . . .
C17 C 0.0500(3) 0.9105(3) 0.3921(2) 0.0310(9) Uani 1 1 d . . .
H17 H -0.0265 0.9135 0.3968 0.037 Uiso 1 1 calc R . .
C18 C 0.1157(3) 0.9316(3) 0.4474(2) 0.0330(9) Uani 1 1 d . . .
H18 H 0.0910 0.9505 0.4960 0.040 Uiso 1 1 calc R . .
C19 C 0.2202(3) 0.9199(2) 0.41835(18) 0.0198(7) Uani 1 1 d . . .
C20 C 0.3236(3) 0.9293(2) 0.45309(18) 0.0196(7) Uani 1 1 d . . .
C21 C 0.5903(3) 1.0970(2) 0.2498(2) 0.0227(7) Uani 1 1 d . . .
H21A H 0.6368 1.0907 0.2049 0.034 Uiso 1 1 calc R . .
H21B H 0.6383 1.0875 0.2934 0.034 Uiso 1 1 calc R . .
H21C H 0.5352 1.1554 0.2511 0.034 Uiso 1 1 calc R . .
C22 C 0.2593(3) 0.9876(2) -0.01953(19) 0.0295(8) Uani 1 1 d . . .
H22A H 0.2215 0.9515 -0.0433 0.044 Uiso 1 1 calc R . .
H22B H 0.3248 0.9880 -0.0495 0.044 Uiso 1 1 calc R . .
H22C H 0.2070 1.0467 -0.0152 0.044 Uiso 1 1 calc R . .
C23 C 0.3874(3) 0.8603(2) 0.04914(19) 0.0232(7) Uani 1 1 d . . .
H23A H 0.4154 0.8372 0.0980 0.035 Uiso 1 1 calc R . .
H23B H 0.4500 0.8648 0.0183 0.035 Uiso 1 1 calc R . .
H23C H 0.3533 0.8215 0.0257 0.035 Uiso 1 1 calc R . .
C24 C -0.0213(3) 0.8381(2) 0.26311(19) 0.0209(7) Uani 1 1 d . . .
H24A H -0.0284 0.8019 0.3053 0.031 Uiso 1 1 calc R . .
H24B H -0.0360 0.8129 0.2172 0.031 Uiso 1 1 calc R . .
H24C H -0.0758 0.8963 0.2686 0.031 Uiso 1 1 calc R . .
C25 C 0.2964(3) 0.9601(2) 0.53309(18) 0.0277(8) Uani 1 1 d . . .
H25A H 0.2387 1.0174 0.5331 0.041 Uiso 1 1 calc R . .
H25B H 0.3647 0.9635 0.5564 0.041 Uiso 1 1 calc R . .
H25C H 0.2686 0.9192 0.5608 0.041 Uiso 1 1 calc R . .
C26 C 0.4177(3) 0.8409(2) 0.4546(2) 0.0249(7) Uani 1 1 d . . .
H26A H 0.3925 0.7997 0.4839 0.037 Uiso 1 1 calc R . .
H26B H 0.4852 0.8470 0.4768 0.037 Uiso 1 1 calc R . .
H26C H 0.4351 0.8197 0.4039 0.037 Uiso 1 1 calc R . .
C27 C 0.1813(2) 0.75039(19) 0.25552(17) 0.0148(6) Uani 1 1 d . . .
C28 C 0.2302(3) 0.7058(2) 0.31868(18) 0.0199(7) Uani 1 1 d . . .
H28 H 0.2135 0.7337 0.3651 0.024 Uiso 1 1 calc R . .
C29 C 0.3027(3) 0.6216(2) 0.31588(18) 0.0199(7) Uani 1 1 d . . .
H29 H 0.3347 0.5923 0.3601 0.024 Uiso 1 1 calc R . .
C30 C 0.3288(3) 0.57990(19) 0.24818(17) 0.0163(6) Uani 1 1 d . . .
C31 C 0.2795(3) 0.6223(2) 0.18443(18) 0.0176(7) Uani 1 1 d . . .
H31 H 0.2953 0.5941 0.1381 0.021 Uiso 1 1 calc R . .
C32 C 0.2060(3) 0.7073(2) 0.18892(18) 0.0166(6) Uani 1 1 d . . .
H32 H 0.1721 0.7362 0.1450 0.020 Uiso 1 1 calc R . .
C33 C 0.4358(3) 0.4516(2) 0.18443(18) 0.0223(7) Uani 1 1 d . . .
H33A H 0.4689 0.4838 0.1494 0.027 Uiso 1 1 calc R . .
H33B H 0.3690 0.4439 0.1613 0.027 Uiso 1 1 calc R . .
C34 C 0.5198(3) 0.3659(2) 0.20258(19) 0.0214(7) Uani 1 1 d . . .
H34A H 0.4945 0.3410 0.2470 0.026 Uiso 1 1 calc R . .
H34B H 0.5265 0.3260 0.1610 0.026 Uiso 1 1 calc R . .
C35 C 0.7061(3) 0.29876(19) 0.23927(18) 0.0179(7) Uani 1 1 d . . .
C36 C 0.7641(3) 0.2389(2) 0.18625(19) 0.0207(7) Uani 1 1 d . . .
C37 C 0.8399(3) 0.1608(2) 0.2114(2) 0.0255(8) Uani 1 1 d . . .
H37 H 0.8802 0.1188 0.1766 0.031 Uiso 1 1 calc R . .
C38 C 0.8571(3) 0.1438(2) 0.2855(2) 0.0272(8) Uani 1 1 d . . .
H38 H 0.9050 0.0888 0.3018 0.033 Uiso 1 1 calc R . .
C39 C 0.8049(3) 0.2065(2) 0.3365(2) 0.0247(8) Uani 1 1 d . . .
H39 H 0.8212 0.1954 0.3876 0.030 Uiso 1 1 calc R . .
C40 C 0.7291(3) 0.2854(2) 0.31462(18) 0.0193(7) Uani 1 1 d . . .
C41 C 0.7518(3) 0.2604(2) 0.10447(19) 0.0261(8) Uani 1 1 d . . .
H41A H 0.7281 0.2161 0.0793 0.031 Uiso 1 1 calc R . .
H41B H 0.6921 0.3169 0.0974 0.031 Uiso 1 1 calc R . .
C42 C 0.8598(3) 0.2642(2) 0.06931(18) 0.0219(7) Uani 1 1 d . . .
C43 C 0.9070(3) 0.3257(2) 0.09178(17) 0.0198(7) Uani 1 1 d . . .
C44 C 1.0086(3) 0.3297(2) 0.06201(18) 0.0201(7) Uani 1 1 d . . .
C45 C 1.0616(3) 0.2718(2) 0.00683(18) 0.0218(7) Uani 1 1 d . . .
H45 H 1.1304 0.2736 -0.0143 0.026 Uiso 1 1 calc R . .
C46 C 1.0143(3) 0.2114(2) -0.01757(19) 0.0253(8) Uani 1 1 d . . .
H46 H 1.0507 0.1725 -0.0556 0.030 Uiso 1 1 calc R . .
C47 C 0.9146(3) 0.2079(2) 0.01322(19) 0.0243(7) Uani 1 1 d . . .
H47 H 0.8830 0.1665 -0.0040 0.029 Uiso 1 1 calc R . .
C48 C 1.0569(3) 0.3964(2) 0.08938(18) 0.0211(7) Uani 1 1 d . . .
H48A H 0.9983 0.4541 0.0874 0.025 Uiso 1 1 calc R . .
H48B H 1.1197 0.3980 0.0564 0.025 Uiso 1 1 calc R . .
C49 C 1.0995(3) 0.3773(2) 0.16814(18) 0.0183(7) Uani 1 1 d . . .
C50 C 1.0476(3) 0.43044(19) 0.22661(18) 0.0164(6) Uani 1 1 d . . .
C51 C 1.0777(3) 0.4098(2) 0.30005(17) 0.0183(7) Uani 1 1 d . . .
C52 C 1.1671(3) 0.3347(2) 0.31436(19) 0.0234(7) Uani 1 1 d . . .
H52 H 1.1894 0.3189 0.3639 0.028 Uiso 1 1 calc R . .
C53 C 1.2237(3) 0.2829(2) 0.2570(2) 0.0251(8) Uani 1 1 d . . .
H53 H 1.2868 0.2333 0.2672 0.030 Uiso 1 1 calc R . .
C54 C 1.1888(3) 0.3031(2) 0.18503(19) 0.0216(7) Uani 1 1 d . . .
H54 H 1.2264 0.2657 0.1463 0.026 Uiso 1 1 calc R . .
C55 C 1.0138(3) 0.4670(2) 0.36257(18) 0.0246(8) Uani 1 1 d . . .
H55A H 1.0686 0.4760 0.3976 0.030 Uiso 1 1 calc R . .
H55B H 0.9697 0.5242 0.3418 0.030 Uiso 1 1 calc R . .
C56 C 0.9350(3) 0.4294(2) 0.40448(18) 0.0213(7) Uani 1 1 d . . .
C57 C 0.8410(3) 0.4177(2) 0.37149(18) 0.0200(7) Uani 1 1 d . . .
C58 C 0.7735(3) 0.3772(2) 0.40954(18) 0.0220(7) Uani 1 1 d . . .
C59 C 0.7975(3) 0.3536(2) 0.48296(19) 0.0285(8) Uani 1 1 d . . .
H59 H 0.7517 0.3274 0.5099 0.034 Uiso 1 1 calc R . .
C60 C 0.8874(3) 0.3677(3) 0.5177(2) 0.0306(8) Uani 1 1 d . . .
H60 H 0.9018 0.3527 0.5684 0.037 Uiso 1 1 calc R . .
C61 C 0.9558(3) 0.4038(2) 0.47793(19) 0.0278(8) Uani 1 1 d . . .
H61 H 1.0188 0.4114 0.5015 0.033 Uiso 1 1 calc R . .
C62 C 0.6804(3) 0.3571(2) 0.37028(18) 0.0234(7) Uani 1 1 d . . .
H62A H 0.6324 0.4097 0.3444 0.028 Uiso 1 1 calc R . .
H62B H 0.6330 0.3390 0.4069 0.028 Uiso 1 1 calc R . .
C63 C 1.0000(3) 0.5767(2) 0.19380(19) 0.0205(7) Uani 1 1 d . . .
H63A H 1.0503 0.5619 0.1499 0.025 Uiso 1 1 calc R . .
H63B H 1.0433 0.5875 0.2356 0.025 Uiso 1 1 calc R . .
C64 C 0.9020(3) 0.65542(19) 0.17793(18) 0.0192(7) Uani 1 1 d . . .
H64A H 0.9277 0.6991 0.1515 0.023 Uiso 1 1 calc R . .
H64B H 0.8479 0.6405 0.1461 0.023 Uiso 1 1 calc R . .
C65 C 0.7714(2) 0.77125(19) 0.24286(17) 0.0154(6) Uani 1 1 d . . .
C66 C 0.7295(3) 0.8148(2) 0.17792(17) 0.0172(6) Uani 1 1 d . . .
H66 H 0.7536 0.7883 0.1315 0.021 Uiso 1 1 calc R . .
C67 C 0.6522(3) 0.8974(2) 0.18102(18) 0.0173(6) Uani 1 1 d . . .
H67 H 0.6236 0.9268 0.1361 0.021 Uiso 1 1 calc R . .
C68 C 0.6153(2) 0.93865(19) 0.24758(18) 0.0160(6) Uani 1 1 d . . .
C69 C 0.6603(3) 0.8938(2) 0.31233(17) 0.0168(6) Uani 1 1 d . . .
H69 H 0.6377 0.9205 0.3588 0.020 Uiso 1 1 calc R . .
C70 C 0.7371(3) 0.8114(2) 0.30993(18) 0.0166(6) Uani 1 1 d . . .
H70 H 0.7667 0.7820 0.3546 0.020 Uiso 1 1 calc R . .
C71 C 0.5918(3) 0.6334(2) 0.0457(2) 0.0293(8) Uani 1 1 d . . .
H71 H 0.5711 0.6678 0.0921 0.035 Uiso 1 1 calc R . .
C72 C 0.6665(3) 0.5827(2) 0.4970(2) 0.0303(8) Uani 1 1 d . . .
H72 H 0.7263 0.5266 0.4857 0.036 Uiso 1 1 calc R . .
C73 C 0.5884(3) 0.6408(3) 0.2549(2) 0.0372(9) Uani 1 1 d . . .
H73A H 0.6278 0.6659 0.2896 0.056 Uiso 1 1 calc R . .
H73B H 0.6415 0.5879 0.2341 0.056 Uiso 1 1 calc R . .
H73C H 0.5275 0.6270 0.2809 0.056 Uiso 1 1 calc R . .
N1 N 0.4170(2) 0.97583(16) 0.34326(14) 0.0152(5) Uani 1 1 d . . .
H1 H 0.4238 0.9288 0.3182 0.018 Uiso 1 1 calc R D 1
N2 N 0.4058(2) 0.98530(16) 0.16129(14) 0.0156(5) Uani 1 1 d . . .
H2A H 0.4095 0.9381 0.1865 0.019 Uiso 1 1 calc R E 1
N3 N 0.2114(2) 0.89383(16) 0.16453(14) 0.0142(5) Uani 1 1 d . . .
H3A H 0.2767 0.8637 0.1836 0.017 Uiso 1 1 calc R F 1
N4 N 0.2200(2) 0.89165(16) 0.34711(14) 0.0139(5) Uani 1 1 d . . .
H4 H 0.2778 0.8796 0.3163 0.017 Uiso 1 1 calc R G 1
O1 O 0.40474(19) 0.49756(14) 0.25160(12) 0.0217(5) Uani 1 1 d . . .
O2 O 0.62735(18) 0.37561(13) 0.21609(12) 0.0188(5) Uani 1 1 d . . .
O3 O 0.85731(19) 0.38652(14) 0.14383(12) 0.0213(5) Uani 1 1 d . . .
H3B H 0.7963 0.3806 0.1580 0.032 Uiso 1 1 calc R . .
O4 O 0.80986(19) 0.44379(15) 0.30076(12) 0.0218(5) Uani 1 1 d . . .
H4A H 0.8543 0.4674 0.2824 0.033 Uiso 1 1 calc R . .
O5 O 0.95918(18) 0.50647(13) 0.21219(12) 0.0180(5) Uani 1 1 d . . .
O6 O 0.84891(18) 0.68959(13) 0.24594(12) 0.0182(5) Uani 1 1 d . . .
O8 O 0.5427(3) 0.70136(17) 0.19661(15) 0.0396(7) Uani 1 1 d . . .
H8A H 0.4976 0.7468 0.2144 0.059 Uiso 1 1 calc R . .
Cl1 Cl 0.63639(9) 0.69454(7) -0.02092(6) 0.0442(3) Uani 1 1 d . . .
Cl2 Cl 0.47181(9) 0.61227(7) 0.01395(6) 0.0400(2) Uani 1 1 d . . .
Cl3 Cl 0.69975(9) 0.53720(7) 0.06572(7) 0.0476(3) Uani 1 1 d . . .
Cl4 Cl 0.54594(10) 0.58796(8) 0.44765(6) 0.0495(3) Uani 1 1 d . . .
Cl5 Cl 0.63795(9) 0.58618(7) 0.59233(5) 0.0388(2) Uani 1 1 d . . .
Cl6 Cl 0.71653(11) 0.66751(9) 0.47073(8) 0.0661(4) Uani 1 1 d . . .
F1 F 0.40128(14) 0.84789(11) 0.24946(10) 0.0177(4) Uani 1 1 d . . .
Cs1 Cs 0.16954(13) 1.08464(10) 0.24696(9) 0.0394(2) Uani 0.62 1 d PDU . 1
O7 O 0.0680(7) 1.1131(6) 0.3897(4) 0.0600(19) Uani 0.62 1 d PDU . 1
C74 C 0.0580(17) 1.1938(8) 0.4240(8) 0.077(5) Uani 0.62 1 d PDU . 1
H74A H 0.0223 1.1927 0.4711 0.115 Uiso 0.62 1 d PR . 1
H74B H 0.1311 1.1988 0.4314 0.115 Uiso 0.62 1 d PR . 1
H74C H 0.0131 1.2424 0.3954 0.115 Uiso 0.62 1 d PR . 1
Cs1A Cs 0.1502(2) 1.10008(17) 0.22731(15) 0.0697(8) Uani 0.38 1 d PDU . 2
O7A O 0.1006(17) 1.1245(14) 0.3798(6) 0.106(5) Uani 0.38 1 d PDU . 2
C74A C 0.061(2) 1.1790(9) 0.4431(8) 0.034(3) Uani 0.38 1 d PDU . 2
H74D H 0.0447 1.1493 0.4858 0.050 Uiso 0.38 1 d PR . 2
H74E H 0.1246 1.1969 0.4528 0.050 Uiso 0.38 1 d PR . 2
H74F H -0.0032 1.2288 0.4323 0.050 Uiso 0.38 1 d PR . 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
C1 C2 1.371(4) . ?
C1 N1 1.372(4) . ?
C1 C20 1.518(4) . ?
C1 Cs1 3.843(3) . ?
C2 C3 1.416(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.377(4) . ?
C3 H3 0.9500 . ?
C4 N1 1.364(4) . ?
C4 C5 1.521(4) . ?
C4 Cs1 3.699(3) . ?
C5 C6 1.512(4) . ?
C5 C21 1.540(4) . ?
C5 C68 1.541(4) . ?
C6 C7 1.365(4) . ?
C6 N2 1.383(4) . ?
C6 Cs1 3.608(3) . ?
C6 Cs1A 3.714(4) . ?
C7 C8 1.419(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.371(4) . ?
C8 Cs1A 3.763(4) . ?
C8 H8 0.9500 . ?
C9 N2 1.376(4) . ?
C9 C10 1.515(4) . ?
C9 Cs1A 3.429(4) . ?
C9 Cs1 3.512(4) . ?
C10 C11 1.510(4) . ?
C10 C22 1.532(5) . ?
C10 C23 1.549(4) . ?
C11 C12 1.372(4) . ?
C11 N3 1.377(4) . ?
C11 Cs1A 3.333(4) . ?
C11 Cs1 3.446(4) . ?
C12 C13 1.425(5) . ?
C12 Cs1A 3.424(4) . ?
C12 Cs1 3.647(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.373(4) . ?
C13 Cs1A 3.606(4) . ?
C13 Cs1 3.729(4) . ?
C13 H13 0.9500 . ?
C14 N3 1.372(4) . ?
C14 C15 1.509(4) . ?
C14 Cs1 3.567(3) . ?
C14 Cs1A 3.609(4) . ?
C15 C16 1.515(4) . ?
C15 C24 1.536(4) . ?
C15 C27 1.543(4) . ?
C16 C17 1.365(5) . ?
C16 N4 1.370(4) . ?
C16 Cs1 3.830(4) . ?
C17 C18 1.424(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.364(5) . ?
C18 H18 0.9500 . ?
C19 N4 1.377(4) . ?
C19 C20 1.507(4) . ?
C20 C25 1.536(5) . ?
C20 C26 1.542(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
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 C28 1.384(5) . ?
C27 C32 1.385(4) . ?
C28 C29 1.383(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(4) . ?
C29 H29 0.9500 . ?
C30 O1 1.375(4) . ?
C30 C31 1.382(4) . ?
C31 C32 1.399(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 O1 1.421(4) . ?
C33 C34 1.488(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O2 1.438(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 O2 1.386(4) . ?
C35 C40 1.396(5) . ?
C35 C36 1.397(5) . ?
C36 C37 1.395(5) . ?
C36 C41 1.513(5) . ?
C37 C38 1.371(5) . ?
C37 Cs1A 3.715(4) 1_645 ?
C37 H37 0.9500 . ?
C38 C39 1.382(5) . ?
C38 Cs1A 3.660(4) 1_645 ?
C38 Cs1 3.784(4) 1_645 ?
C38 H38 0.9500 . ?
C39 C40 1.386(5) . ?
C39 H39 0.9500 . ?
C40 C62 1.523(5) . ?
C41 C42 1.511(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C47 1.395(5) . ?
C42 C43 1.396(5) . ?
C43 O3 1.369(4) . ?
C43 C44 1.400(5) . ?
C44 C45 1.391(5) . ?
C44 C48 1.508(5) . ?
C45 C46 1.391(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.383(5) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.521(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C54 1.391(5) . ?
C49 C50 1.392(4) . ?
C50 C51 1.393(5) . ?
C50 O5 1.395(4) . ?
C51 C52 1.391(5) . ?
C51 C55 1.522(5) . ?
C52 C53 1.383(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.380(5) . ?
C53 Cs1A 3.464(4) 1_645 ?
C53 Cs1 3.540(4) 1_645 ?
C53 H53 0.9500 . ?
C54 Cs1A 3.586(4) 1_645 ?
C54 Cs1 3.816(4) 1_645 ?
C54 H54 0.9500 . ?
C55 C56 1.516(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C61 1.389(5) . ?
C56 C57 1.403(5) . ?
C57 O4 1.364(4) . ?
C57 C58 1.404(5) . ?
C58 C59 1.387(5) . ?
C58 C62 1.507(5) . ?
C59 C60 1.388(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.382(5) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 O5 1.438(4) . ?
C63 C64 1.491(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 O6 1.423(4) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 O6 1.374(4) . ?
C65 C66 1.383(4) . ?
C65 C70 1.383(4) . ?
C66 C67 1.385(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.387(4) . ?
C67 H67 0.9500 . ?
C68 C69 1.397(4) . ?
C69 C70 1.380(4) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 Cl3 1.747(4) . ?
C71 Cl1 1.755(4) . ?
C71 Cl2 1.762(4) . ?
C71 H71 1.0000 . ?
C72 Cl4 1.749(4) . ?
C72 Cl5 1.754(4) . ?
C72 Cl6 1.759(4) . ?
C72 H72 1.0000 . ?
C73 O8 1.427(5) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
N1 Cs1 3.511(3) . ?
N1 H1 0.8800 . ?
N2 Cs1 3.264(3) . ?
N2 Cs1A 3.361(4) . ?
N2 H2A 0.8800 . ?
N3 Cs1 3.364(3) . ?
N3 Cs1A 3.419(4) . ?
N3 H3A 0.8800 . ?
N4 Cs1 3.495(3) . ?
N4 H4 0.8800 . ?
O3 H3B 0.8400 . ?
O4 H4A 0.8400 . ?
O8 H8A 0.8400 . ?
Cs1 O7 2.840(6) . ?
Cs1 C53 3.540(4) 1_465 ?
O7 C74 1.437(9) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C74 H74D 1.3632 . ?
C74 H74E 1.0088 . ?
C74 H74F 0.8092 . ?
Cs1A O7A 2.824(9) . ?
Cs1A C53 3.464(4) 1_465 ?
Cs1A C54 3.586(4) 1_465 ?
Cs1A C38 3.660(4) 1_465 ?
O7A C74A 1.443(10) . ?
C74A H74A 0.6828 . ?
C74A H74B 1.0543 . ?
C74A H74C 1.3278 . ?
C74A H74D 0.9600 . ?
C74A H74E 0.9600 . ?
C74A H74F 0.9600 . ?

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
C2 C1 N1 106.5(3) . . ?
C2 C1 C20 131.7(3) . . ?
N1 C1 C20 121.7(3) . . ?
C2 C1 Cs1 93.1(2) . . ?
N1 C1 Cs1 65.81(16) . . ?
C20 C1 Cs1 108.72(19) . . ?
C1 C2 C3 108.0(3) . . ?
C1 C2 H2 126.0 . . ?
C3 C2 H2 126.0 . . ?
C4 C3 C2 107.6(3) . . ?
C4 C3 H3 126.2 . . ?
C2 C3 H3 126.2 . . ?
N1 C4 C3 106.7(3) . . ?
N1 C4 C5 120.9(3) . . ?
C3 C4 C5 132.2(3) . . ?
N1 C4 Cs1 71.44(16) . . ?
C3 C4 Cs1 95.68(19) . . ?
C5 C4 Cs1 102.96(18) . . ?
C6 C5 C4 110.1(2) . . ?
C6 C5 C21 108.8(3) . . ?
C4 C5 C21 109.2(3) . . ?
C6 C5 C68 109.9(2) . . ?
C4 C5 C68 109.7(3) . . ?
C21 C5 C68 109.1(2) . . ?
C7 C6 N2 107.0(3) . . ?
C7 C6 C5 132.3(3) . . ?
N2 C6 C5 120.6(3) . . ?
C7 C6 Cs1 95.36(19) . . ?
N2 C6 Cs1 64.65(16) . . ?
C5 C6 Cs1 107.15(18) . . ?
C7 C6 Cs1A 88.8(2) . . ?
N2 C6 Cs1A 64.56(16) . . ?
C5 C6 Cs1A 113.48(18) . . ?
C6 C7 C8 108.0(3) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 H7 126.0 . . ?
C9 C8 C7 107.8(3) . . ?
C9 C8 Cs1A 65.50(19) . . ?
C7 C8 Cs1A 86.1(2) . . ?
C9 C8 H8 126.1 . . ?
C7 C8 H8 126.1 . . ?
Cs1A C8 H8 114.2 . . ?
C8 C9 N2 107.1(3) . . ?
C8 C9 C10 132.7(3) . . ?
N2 C9 C10 120.2(3) . . ?
C8 C9 Cs1A 93.2(2) . . ?
N2 C9 Cs1A 75.53(17) . . ?
C10 C9 Cs1A 100.44(19) . . ?
C8 C9 Cs1 96.9(2) . . ?
N2 C9 Cs1 68.32(16) . . ?
C10 C9 Cs1 102.28(18) . . ?
C11 C10 C9 110.5(3) . . ?
C11 C10 C22 109.3(3) . . ?
C9 C10 C22 108.9(3) . . ?
C11 C10 C23 110.4(3) . . ?
C9 C10 C23 109.0(3) . . ?
C22 C10 C23 108.6(3) . . ?
C12 C11 N3 106.8(3) . . ?
C12 C11 C10 131.7(3) . . ?
N3 C11 C10 121.5(3) . . ?
C12 C11 Cs1A 82.1(2) . . ?
N3 C11 Cs1A 81.79(17) . . ?
C10 C11 Cs1A 104.68(19) . . ?
C12 C11 Cs1 87.2(2) . . ?
N3 C11 Cs1 75.03(16) . . ?
C10 C11 Cs1 105.24(18) . . ?
C11 C12 C13 107.9(3) . . ?
C11 C12 Cs1A 74.57(19) . . ?
C13 C12 Cs1A 85.6(2) . . ?
C11 C12 Cs1 70.69(18) . . ?
C13 C12 Cs1 82.11(19) . . ?
C11 C12 H12 126.1 . . ?
C13 C12 H12 126.1 . . ?
Cs1A C12 H12 107.0 . . ?
Cs1 C12 H12 113.4 . . ?
C14 C13 C12 107.6(3) . . ?
C14 C13 Cs1A 79.17(18) . . ?
C12 C13 Cs1A 71.23(18) . . ?
C14 C13 Cs1 72.57(17) . . ?
C12 C13 Cs1 75.64(18) . . ?
C14 C13 H13 126.2 . . ?
C12 C13 H13 126.2 . . ?
Cs1A C13 H13 115.6 . . ?
Cs1 C13 H13 117.6 . . ?
N3 C14 C13 107.1(3) . . ?
N3 C14 C15 122.1(3) . . ?
C13 C14 C15 130.8(3) . . ?
N3 C14 Cs1 70.38(15) . . ?
C13 C14 Cs1 85.89(18) . . ?
C15 C14 Cs1 110.46(18) . . ?
N3 C14 Cs1A 71.06(16) . . ?
C13 C14 Cs1A 78.89(18) . . ?
C15 C14 Cs1A 116.57(18) . . ?
C14 C15 C16 111.3(2) . . ?
C14 C15 C24 108.5(3) . . ?
C16 C15 C24 108.2(2) . . ?
C14 C15 C27 111.0(2) . . ?
C16 C15 C27 110.0(2) . . ?
C24 C15 C27 107.7(2) . . ?
C17 C16 N4 107.3(3) . . ?
C17 C16 C15 130.6(3) . . ?
N4 C16 C15 121.5(3) . . ?
C17 C16 Cs1 107.9(2) . . ?
N4 C16 Cs1 65.64(16) . . ?
C15 C16 Cs1 98.92(18) . . ?
C16 C17 C18 107.4(3) . . ?
C16 C17 H17 126.3 . . ?
C18 C17 H17 126.3 . . ?
C19 C18 C17 108.0(3) . . ?
C19 C18 H18 126.0 . . ?
C17 C18 H18 126.0 . . ?
C18 C19 N4 106.9(3) . . ?
C18 C19 C20 130.5(3) . . ?
N4 C19 C20 122.5(3) . . ?
C19 C20 C1 111.7(3) . . ?
C19 C20 C25 109.5(3) . . ?
C1 C20 C25 108.4(3) . . ?
C19 C20 C26 109.4(3) . . ?
C1 C20 C26 109.3(3) . . ?
C25 C20 C26 108.4(3) . . ?
C5 C21 H21A 109.5 . . ?
C5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C10 C22 H22A 109.5 . . ?
C10 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C10 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C10 C23 H23A 109.5 . . ?
C10 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C10 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C15 C24 H24A 109.5 . . ?
C15 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C15 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 117.7(3) . . ?
C28 C27 C15 120.7(3) . . ?
C32 C27 C15 121.6(3) . . ?
C29 C28 C27 121.7(3) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C28 C29 C30 119.9(3) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
O1 C30 C31 125.4(3) . . ?
O1 C30 C29 115.0(3) . . ?
C31 C30 C29 119.6(3) . . ?
C30 C31 C32 119.2(3) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
C27 C32 C31 121.9(3) . . ?
C27 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
O1 C33 C34 107.5(3) . . ?
O1 C33 H33A 110.2 . . ?
C34 C33 H33A 110.2 . . ?
O1 C33 H33B 110.2 . . ?
C34 C33 H33B 110.2 . . ?
H33A C33 H33B 108.5 . . ?
O2 C34 C33 109.8(3) . . ?
O2 C34 H34A 109.7 . . ?
C33 C34 H34A 109.7 . . ?
O2 C34 H34B 109.7 . . ?
C33 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
O2 C35 C40 119.0(3) . . ?
O2 C35 C36 119.0(3) . . ?
C40 C35 C36 122.0(3) . . ?
C37 C36 C35 117.7(3) . . ?
C37 C36 C41 120.9(3) . . ?
C35 C36 C41 121.3(3) . . ?
C38 C37 C36 121.1(3) . . ?
C38 C37 Cs1A 77.0(2) . 1_645 ?
C36 C37 Cs1A 128.1(2) . 1_645 ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
Cs1A C37 H37 66.5 1_645 . ?
C37 C38 C39 120.1(3) . . ?
C37 C38 Cs1A 81.5(2) . 1_645 ?
C39 C38 Cs1A 122.3(2) . 1_645 ?
C37 C38 Cs1 88.0(2) . 1_645 ?
C39 C38 Cs1 120.5(2) . 1_645 ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
Cs1A C38 H38 67.2 1_645 . ?
Cs1 C38 H38 61.8 1_645 . ?
C38 C39 C40 121.2(3) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C39 C40 C35 117.7(3) . . ?
C39 C40 C62 120.7(3) . . ?
C35 C40 C62 121.3(3) . . ?
C42 C41 C36 112.4(3) . . ?
C42 C41 H41A 109.1 . . ?
C36 C41 H41A 109.1 . . ?
C42 C41 H41B 109.1 . . ?
C36 C41 H41B 109.1 . . ?
H41A C41 H41B 107.9 . . ?
C47 C42 C43 117.9(3) . . ?
C47 C42 C41 121.7(3) . . ?
C43 C42 C41 120.4(3) . . ?
O3 C43 C42 122.6(3) . . ?
O3 C43 C44 115.4(3) . . ?
C42 C43 C44 122.0(3) . . ?
C45 C44 C43 118.4(3) . . ?
C45 C44 C48 121.8(3) . . ?
C43 C44 C48 119.8(3) . . ?
C44 C45 C46 120.3(3) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C47 C46 C45 120.4(3) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C42 120.9(3) . . ?
C46 C47 H47 119.6 . . ?
C42 C47 H47 119.6 . . ?
C44 C48 C49 112.0(3) . . ?
C44 C48 H48A 109.2 . . ?
C49 C48 H48A 109.2 . . ?
C44 C48 H48B 109.2 . . ?
C49 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
C54 C49 C50 117.3(3) . . ?
C54 C49 C48 120.9(3) . . ?
C50 C49 C48 121.7(3) . . ?
C49 C50 C51 122.8(3) . . ?
C49 C50 O5 119.4(3) . . ?
C51 C50 O5 117.8(3) . . ?
C52 C51 C50 117.8(3) . . ?
C52 C51 C55 121.2(3) . . ?
C50 C51 C55 121.0(3) . . ?
C53 C52 C51 120.5(3) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C54 C53 C52 120.3(3) . . ?
C54 C53 Cs1A 83.7(2) . 1_645 ?
C52 C53 Cs1A 115.5(2) . 1_645 ?
C54 C53 Cs1 90.8(2) . 1_645 ?
C52 C53 Cs1 113.5(2) . 1_645 ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
Cs1A C53 H53 71.2 1_645 . ?
Cs1 C53 H53 65.5 1_645 . ?
C53 C54 C49 121.2(3) . . ?
C53 C54 Cs1A 73.8(2) . 1_645 ?
C49 C54 Cs1A 122.5(2) . 1_645 ?
C53 C54 Cs1 68.04(19) . 1_645 ?
C49 C54 Cs1 126.7(2) . 1_645 ?
C53 C54 H54 119.4 . . ?
C49 C54 H54 119.4 . . ?
Cs1A C54 H54 74.8 1_645 . ?
Cs1 C54 H54 76.8 1_645 . ?
C56 C55 C51 113.1(3) . . ?
C56 C55 H55A 109.0 . . ?
C51 C55 H55A 109.0 . . ?
C56 C55 H55B 109.0 . . ?
C51 C55 H55B 109.0 . . ?
H55A C55 H55B 107.8 . . ?
C61 C56 C57 117.6(3) . . ?
C61 C56 C55 120.0(3) . . ?
C57 C56 C55 122.4(3) . . ?
O4 C57 C56 122.6(3) . . ?
O4 C57 C58 115.8(3) . . ?
C56 C57 C58 121.6(3) . . ?
C59 C58 C57 118.3(3) . . ?
C59 C58 C62 121.2(3) . . ?
C57 C58 C62 120.4(3) . . ?
C58 C59 C60 121.1(3) . . ?
C58 C59 H59 119.4 . . ?
C60 C59 H59 119.4 . . ?
C61 C60 C59 119.4(3) . . ?
C61 C60 H60 120.3 . . ?
C59 C60 H60 120.3 . . ?
C60 C61 C56 121.9(3) . . ?
C60 C61 H61 119.0 . . ?
C56 C61 H61 119.0 . . ?
C58 C62 C40 110.4(3) . . ?
C58 C62 H62A 109.6 . . ?
C40 C62 H62A 109.6 . . ?
C58 C62 H62B 109.6 . . ?
C40 C62 H62B 109.6 . . ?
H62A C62 H62B 108.1 . . ?
O5 C63 C64 108.8(3) . . ?
O5 C63 H63A 109.9 . . ?
C64 C63 H63A 109.9 . . ?
O5 C63 H63B 109.9 . . ?
C64 C63 H63B 109.9 . . ?
H63A C63 H63B 108.3 . . ?
O6 C64 C63 108.9(3) . . ?
O6 C64 H64A 109.9 . . ?
C63 C64 H64A 109.9 . . ?
O6 C64 H64B 109.9 . . ?
C63 C64 H64B 109.9 . . ?
H64A C64 H64B 108.3 . . ?
O6 C65 C66 124.2(3) . . ?
O6 C65 C70 116.2(3) . . ?
C66 C65 C70 119.6(3) . . ?
C65 C66 C67 119.5(3) . . ?
C65 C66 H66 120.2 . . ?
C67 C66 H66 120.2 . . ?
C66 C67 C68 122.1(3) . . ?
C66 C67 H67 119.0 . . ?
C68 C67 H67 119.0 . . ?
C67 C68 C69 117.3(3) . . ?
C67 C68 C5 121.2(3) . . ?
C69 C68 C5 121.5(3) . . ?
C70 C69 C68 121.2(3) . . ?
C70 C69 H69 119.4 . . ?
C68 C69 H69 119.4 . . ?
C69 C70 C65 120.4(3) . . ?
C69 C70 H70 119.8 . . ?
C65 C70 H70 119.8 . . ?
Cl3 C71 Cl1 110.7(2) . . ?
Cl3 C71 Cl2 110.8(2) . . ?
Cl1 C71 Cl2 109.6(2) . . ?
Cl3 C71 H71 108.6 . . ?
Cl1 C71 H71 108.6 . . ?
Cl2 C71 H71 108.6 . . ?
Cl4 C72 Cl5 110.2(2) . . ?
Cl4 C72 Cl6 111.0(2) . . ?
Cl5 C72 Cl6 110.1(2) . . ?
Cl4 C72 H72 108.5 . . ?
Cl5 C72 H72 108.5 . . ?
Cl6 C72 H72 108.5 . . ?
O8 C73 H73A 109.5 . . ?
O8 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
O8 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C4 N1 C1 111.1(3) . . ?
C4 N1 Cs1 86.96(17) . . ?
C1 N1 Cs1 93.31(18) . . ?
C4 N1 H1 124.4 . . ?
C1 N1 H1 124.4 . . ?
Cs1 N1 H1 89.8 . . ?
C9 N2 C6 110.0(3) . . ?
C9 N2 Cs1 88.61(17) . . ?
C6 N2 Cs1 92.84(17) . . ?
C9 N2 Cs1A 81.11(17) . . ?
C6 N2 Cs1A 93.62(18) . . ?
C9 N2 H2A 125.0 . . ?
C6 N2 H2A 125.0 . . ?
Cs1 N2 H2A 88.7 . . ?
Cs1A N2 H2A 94.6 . . ?
C14 N3 C11 110.7(3) . . ?
C14 N3 Cs1 87.04(16) . . ?
C11 N3 Cs1 81.67(16) . . ?
C14 N3 Cs1A 86.65(17) . . ?
C11 N3 Cs1A 74.72(17) . . ?
C14 N3 H3A 124.7 . . ?
C11 N3 H3A 124.7 . . ?
Cs1 N3 H3A 99.9 . . ?
Cs1A N3 H3A 106.4 . . ?
C16 N4 C19 110.4(2) . . ?
C16 N4 Cs1 93.45(18) . . ?
C19 N4 Cs1 101.08(18) . . ?
C16 N4 H4 124.8 . . ?
C19 N4 H4 124.8 . . ?
Cs1 N4 H4 77.2 . . ?
C30 O1 C33 117.9(2) . . ?
C35 O2 C34 112.0(2) . . ?
C43 O3 H3B 109.5 . . ?
C57 O4 H4A 109.5 . . ?
C50 O5 C63 111.4(2) . . ?
C65 O6 C64 116.4(2) . . ?
C73 O8 H8A 109.5 . . ?
O7 Cs1 N2 142.49(19) . . ?
O7 Cs1 N3 119.34(18) . . ?
N2 Cs1 N3 58.91(7) . . ?
O7 Cs1 C11 138.57(18) . . ?
N2 Cs1 C11 55.12(8) . . ?
N3 Cs1 C11 23.30(7) . . ?
O7 Cs1 N4 68.21(19) . . ?
N2 Cs1 N4 85.45(7) . . ?
N3 Cs1 N4 57.57(6) . . ?
C11 Cs1 N4 80.86(7) . . ?
O7 Cs1 N1 84.59(19) . . ?
N2 Cs1 N1 58.06(7) . . ?
N3 Cs1 N1 85.07(7) . . ?
C11 Cs1 N1 99.62(8) . . ?
N4 Cs1 N1 54.46(6) . . ?
O7 Cs1 C9 165.2(2) . . ?
N2 Cs1 C9 23.06(7) . . ?
N3 Cs1 C9 55.65(7) . . ?
C11 Cs1 C9 41.84(8) . . ?
N4 Cs1 C9 99.99(7) . . ?
N1 Cs1 C9 81.13(7) . . ?
O7 Cs1 C53 89.90(18) . 1_465 ?
N2 Cs1 C53 94.14(9) . 1_465 ?
N3 Cs1 C53 149.95(9) . 1_465 ?
C11 Cs1 C53 130.77(9) . 1_465 ?
N4 Cs1 C53 139.71(8) . 1_465 ?
N1 Cs1 C53 91.50(8) . 1_465 ?
C9 Cs1 C53 94.31(9) . 1_465 ?
O7 Cs1 C14 101.08(18) . . ?
N2 Cs1 C14 81.43(8) . . ?
N3 Cs1 C14 22.58(6) . . ?
C11 Cs1 C14 37.57(7) . . ?
N4 Cs1 C14 52.49(7) . . ?
N1 Cs1 C14 96.41(7) . . ?
C9 Cs1 C14 76.81(8) . . ?
C53 Cs1 C14 166.99(9) 1_465 . ?
O7 Cs1 C6 132.73(18) . . ?
N2 Cs1 C6 22.51(6) . . ?
N3 Cs1 C6 81.36(7) . . ?
C11 Cs1 C6 76.17(8) . . ?
N4 Cs1 C6 97.05(7) . . ?
N1 Cs1 C6 53.33(7) . . ?
C9 Cs1 C6 36.99(7) . . ?
C53 Cs1 C6 72.84(8) 1_465 . ?
C14 Cs1 C6 103.80(8) . . ?
O7 Cs1 C12 126.87(18) . . ?
N2 Cs1 C12 76.11(8) . . ?
N3 Cs1 C12 36.40(7) . . ?
C11 Cs1 C12 22.06(7) . . ?
N4 Cs1 C12 88.45(8) . . ?
N1 Cs1 C12 120.23(8) . . ?
C9 Cs1 C12 59.08(8) . . ?
C53 Cs1 C12 130.62(9) 1_465 . ?
C14 Cs1 C12 36.46(7) . . ?
C6 Cs1 C12 95.67(8) . . ?
O7 Cs1 C4 93.28(18) . . ?
N2 Cs1 C4 53.38(7) . . ?
N3 Cs1 C4 97.97(7) . . ?
C11 Cs1 C4 105.63(8) . . ?
N4 Cs1 C4 76.07(7) . . ?
N1 Cs1 C4 21.60(6) . . ?
C9 Cs1 C4 74.69(8) . . ?
C53 Cs1 C4 71.75(8) 1_465 . ?
C14 Cs1 C4 114.05(8) . . ?
C6 Cs1 C4 39.76(7) . . ?
C12 Cs1 C4 127.69(9) . . ?
C74 O7 Cs1 116.9(8) . . ?
O7 C74 Cs1 42.9(6) . . ?
O7 C74 H74A 105.9 . . ?
Cs1 C74 H74A 148.8 . . ?
O7 C74 H74B 110.5 . . ?
Cs1 C74 H74B 87.4 . . ?
H74A C74 H74B 109.5 . . ?
O7 C74 H74C 112.0 . . ?
Cs1 C74 H74C 88.0 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O7A Cs1A C11 139.3(4) . . ?
O7A Cs1A N2 123.2(4) . . ?
C11 Cs1A N2 55.35(8) . . ?
O7A Cs1A N3 116.3(4) . . ?
C11 Cs1A N3 23.49(7) . . ?
N2 Cs1A N3 57.49(7) . . ?
O7A Cs1A C12 135.2(4) . . ?
C11 Cs1A C12 23.37(8) . . ?
N2 Cs1A C12 78.02(9) . . ?
N3 Cs1A C12 37.61(7) . . ?
O7A Cs1A C9 146.5(4) . . ?
C11 Cs1A C9 43.10(8) . . ?
N2 Cs1A C9 23.36(7) . . ?
N3 Cs1A C9 55.94(8) . . ?
C12 Cs1A C9 62.03(9) . . ?
O7A Cs1A C53 79.5(4) . 1_465 ?
C11 Cs1A C53 138.23(12) . 1_465 ?
N2 Cs1A C53 93.83(10) . 1_465 ?
N3 Cs1A C53 151.24(11) . 1_465 ?
C12 Cs1A C53 142.86(12) . 1_465 ?
C9 Cs1A C53 97.18(11) . 1_465 ?
O7A Cs1A C54 98.7(4) . 1_465 ?
C11 Cs1A C54 121.76(11) . 1_465 ?
N2 Cs1A C54 93.14(10) . 1_465 ?
N3 Cs1A C54 142.57(11) . 1_465 ?
C12 Cs1A C54 120.81(11) . 1_465 ?
C9 Cs1A C54 87.68(10) . 1_465 ?
C53 Cs1A C54 22.49(8) 1_465 1_465 ?
O7A Cs1A C13 112.0(4) . . ?
C11 Cs1A C13 37.78(8) . . ?
N2 Cs1A C13 91.08(9) . . ?
N3 Cs1A C13 36.50(7) . . ?
C12 Cs1A C13 23.21(8) . . ?
C9 Cs1A C13 80.80(9) . . ?
C53 Cs1A C13 162.01(11) 1_465 . ?
C54 Cs1A C13 139.96(11) 1_465 . ?
O7A Cs1A C14 102.9(4) . . ?
C11 Cs1A C14 37.76(8) . . ?
N2 Cs1A C14 79.53(8) . . ?
N3 Cs1A C14 22.30(6) . . ?
C12 Cs1A C14 37.33(8) . . ?
C9 Cs1A C14 77.29(9) . . ?
C53 Cs1A C14 173.21(11) 1_465 . ?
C54 Cs1A C14 157.83(11) 1_465 . ?
C13 Cs1A C14 21.94(7) . . ?
O7A Cs1A C38 62.7(4) . 1_465 ?
C11 Cs1A C38 104.95(11) . 1_465 ?
N2 Cs1A C38 157.48(11) . 1_465 ?
N3 Cs1A C38 100.03(10) . 1_465 ?
C12 Cs1A C38 84.10(10) . 1_465 ?
C9 Cs1A C38 145.86(12) . 1_465 ?
C53 Cs1A C38 108.68(10) 1_465 1_465 ?
C54 Cs1A C38 107.85(10) 1_465 1_465 ?
C13 Cs1A C38 67.68(9) . 1_465 ?
C14 Cs1A C38 77.95(9) . 1_465 ?
O7A Cs1A C6 113.5(4) . . ?
C11 Cs1A C6 76.08(9) . . ?
N2 Cs1A C6 21.81(6) . . ?
N3 Cs1A C6 79.11(8) . . ?
C12 Cs1A C6 97.68(10) . . ?
C9 Cs1A C6 36.62(8) . . ?
C53 Cs1A C6 72.39(9) 1_465 . ?
C54 Cs1A C6 74.91(9) 1_465 . ?
C13 Cs1A C6 112.73(10) . . ?
C14 Cs1A C6 100.88(9) . . ?
C38 Cs1A C6 175.41(11) 1_465 . ?
C74A O7A Cs1A 151.9(14) . . ?
O7A C74A H74E 101.2 . . ?
H74A C74A H74E 109.1 . . ?
H74D C74A H74E 109.5 . . ?
O7A C74A H74F 112.9 . . ?
H74B C74A H74F 104.8 . . ?
H74D C74A H74F 109.5 . . ?
H74E C74A H74F 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
N1 C1 C2 C3 -1.4(4) . . . . ?
C20 C1 C2 C3 174.3(3) . . . . ?
Cs1 C1 C2 C3 -67.1(3) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C2 C3 C4 N1 1.0(4) . . . . ?
C2 C3 C4 C5 -173.5(3) . . . . ?
C2 C3 C4 Cs1 73.2(2) . . . . ?
N1 C4 C5 C6 78.2(3) . . . . ?
C3 C4 C5 C6 -108.0(4) . . . . ?
Cs1 C4 C5 C6 2.2(3) . . . . ?
N1 C4 C5 C21 -162.4(3) . . . . ?
C3 C4 C5 C21 11.5(5) . . . . ?
Cs1 C4 C5 C21 121.7(2) . . . . ?
N1 C4 C5 C68 -42.9(4) . . . . ?
C3 C4 C5 C68 131.0(3) . . . . ?
Cs1 C4 C5 C68 -118.8(2) . . . . ?
C4 C5 C6 C7 112.0(4) . . . . ?
C21 C5 C6 C7 -7.6(5) . . . . ?
C68 C5 C6 C7 -127.0(4) . . . . ?
C4 C5 C6 N2 -72.6(3) . . . . ?
C21 C5 C6 N2 167.8(3) . . . . ?
C68 C5 C6 N2 48.3(4) . . . . ?
C4 C5 C6 Cs1 -2.3(3) . . . . ?
C21 C5 C6 Cs1 -122.0(2) . . . . ?
C68 C5 C6 Cs1 118.6(2) . . . . ?
C4 C5 C6 Cs1A 0.7(3) . . . . ?
C21 C5 C6 Cs1A -118.9(2) . . . . ?
C68 C5 C6 Cs1A 121.6(2) . . . . ?
N2 C6 C7 C8 -0.9(4) . . . . ?
C5 C6 C7 C8 174.9(3) . . . . ?
Cs1 C6 C7 C8 -66.0(3) . . . . ?
Cs1A C6 C7 C8 -63.8(2) . . . . ?
C6 C7 C8 C9 -0.1(4) . . . . ?
C6 C7 C8 Cs1A 62.6(2) . . . . ?
C7 C8 C9 N2 1.1(4) . . . . ?
Cs1A C8 C9 N2 -75.8(2) . . . . ?
C7 C8 C9 C10 -175.7(3) . . . . ?
Cs1A C8 C9 C10 107.3(4) . . . . ?
C7 C8 C9 Cs1A 77.0(3) . . . . ?
C7 C8 C9 Cs1 70.5(3) . . . . ?
Cs1A C8 C9 Cs1 -6.44(6) . . . . ?
C8 C9 C10 C11 -115.0(4) . . . . ?
N2 C9 C10 C11 68.5(4) . . . . ?
Cs1A C9 C10 C11 -10.8(3) . . . . ?
Cs1 C9 C10 C11 -3.4(3) . . . . ?
C8 C9 C10 C22 5.0(5) . . . . ?
N2 C9 C10 C22 -171.5(3) . . . . ?
Cs1A C9 C10 C22 109.3(2) . . . . ?
Cs1 C9 C10 C22 116.6(2) . . . . ?
C8 C9 C10 C23 123.4(4) . . . . ?
N2 C9 C10 C23 -53.1(4) . . . . ?
Cs1A C9 C10 C23 -132.3(2) . . . . ?
Cs1 C9 C10 C23 -125.0(2) . . . . ?
C9 C10 C11 C12 103.7(4) . . . . ?
C22 C10 C11 C12 -16.1(5) . . . . ?
C23 C10 C11 C12 -135.6(4) . . . . ?
C9 C10 C11 N3 -78.0(3) . . . . ?
C22 C10 C11 N3 162.2(3) . . . . ?
C23 C10 C11 N3 42.7(4) . . . . ?
C9 C10 C11 Cs1A 11.3(3) . . . . ?
C22 C10 C11 Cs1A -108.5(2) . . . . ?
C23 C10 C11 Cs1A 132.0(2) . . . . ?
C9 C10 C11 Cs1 3.6(3) . . . . ?
C22 C10 C11 Cs1 -116.3(2) . . . . ?
C23 C10 C11 Cs1 124.3(2) . . . . ?
N3 C11 C12 C13 -1.1(3) . . . . ?
C10 C11 C12 C13 177.4(3) . . . . ?
Cs1A C11 C12 C13 -80.0(2) . . . . ?
Cs1 C11 C12 C13 -74.6(2) . . . . ?
N3 C11 C12 Cs1A 78.9(2) . . . . ?
C10 C11 C12 Cs1A -102.6(3) . . . . ?
Cs1 C11 C12 Cs1A 5.43(8) . . . . ?
N3 C11 C12 Cs1 73.5(2) . . . . ?
C10 C11 C12 Cs1 -108.0(3) . . . . ?
Cs1A C11 C12 Cs1 -5.43(8) . . . . ?
C11 C12 C13 C14 0.6(4) . . . . ?
Cs1A C12 C13 C14 -71.6(2) . . . . ?
Cs1 C12 C13 C14 -66.1(2) . . . . ?
C11 C12 C13 Cs1A 72.2(2) . . . . ?
Cs1 C12 C13 Cs1A 5.51(6) . . . . ?
C11 C12 C13 Cs1 66.7(2) . . . . ?
Cs1A C12 C13 Cs1 -5.51(6) . . . . ?
C12 C13 C14 N3 0.1(3) . . . . ?
Cs1A C13 C14 N3 -66.0(2) . . . . ?
Cs1 C13 C14 N3 -68.02(19) . . . . ?
C12 C13 C14 C15 -178.2(3) . . . . ?
Cs1A C13 C14 C15 115.6(3) . . . . ?
Cs1 C13 C14 C15 113.6(3) . . . . ?
C12 C13 C14 Cs1 68.2(2) . . . . ?
Cs1A C13 C14 Cs1 2.00(8) . . . . ?
C12 C13 C14 Cs1A 66.2(2) . . . . ?
Cs1 C13 C14 Cs1A -2.00(8) . . . . ?
N3 C14 C15 C16 78.7(3) . . . . ?
C13 C14 C15 C16 -103.2(4) . . . . ?
Cs1 C14 C15 C16 -0.4(3) . . . . ?
Cs1A C14 C15 C16 -4.7(3) . . . . ?
N3 C14 C15 C24 -162.4(3) . . . . ?
C13 C14 C15 C24 15.8(4) . . . . ?
Cs1 C14 C15 C24 118.5(2) . . . . ?
Cs1A C14 C15 C24 114.2(2) . . . . ?
N3 C14 C15 C27 -44.2(4) . . . . ?
C13 C14 C15 C27 133.9(3) . . . . ?
Cs1 C14 C15 C27 -123.3(2) . . . . ?
Cs1A C14 C15 C27 -127.6(2) . . . . ?
C14 C15 C16 C17 123.4(4) . . . . ?
C24 C15 C16 C17 4.2(5) . . . . ?
C27 C15 C16 C17 -113.1(4) . . . . ?
C14 C15 C16 N4 -66.5(4) . . . . ?
C24 C15 C16 N4 174.4(3) . . . . ?
C27 C15 C16 N4 57.0(4) . . . . ?
C14 C15 C16 Cs1 0.4(2) . . . . ?
C24 C15 C16 Cs1 -118.8(2) . . . . ?
C27 C15 C16 Cs1 123.9(2) . . . . ?
N4 C16 C17 C18 -1.2(4) . . . . ?
C15 C16 C17 C18 170.1(3) . . . . ?
Cs1 C16 C17 C18 -70.5(3) . . . . ?
C16 C17 C18 C19 1.0(5) . . . . ?
C17 C18 C19 N4 -0.5(4) . . . . ?
C17 C18 C19 C20 -177.3(3) . . . . ?
C18 C19 C20 C1 -122.5(4) . . . . ?
N4 C19 C20 C1 61.1(4) . . . . ?
C18 C19 C20 C25 -2.3(5) . . . . ?
N4 C19 C20 C25 -178.7(3) . . . . ?
C18 C19 C20 C26 116.3(4) . . . . ?
N4 C19 C20 C26 -60.1(4) . . . . ?
C2 C1 C20 C19 112.3(4) . . . . ?
N1 C1 C20 C19 -72.5(4) . . . . ?
Cs1 C1 C20 C19 0.1(3) . . . . ?
C2 C1 C20 C25 -8.5(5) . . . . ?
N1 C1 C20 C25 166.7(3) . . . . ?
Cs1 C1 C20 C25 -120.7(2) . . . . ?
C2 C1 C20 C26 -126.4(4) . . . . ?
N1 C1 C20 C26 48.7(4) . . . . ?
Cs1 C1 C20 C26 121.3(2) . . . . ?
C14 C15 C27 C28 146.1(3) . . . . ?
C16 C15 C27 C28 22.4(4) . . . . ?
C24 C15 C27 C28 -95.2(3) . . . . ?
C14 C15 C27 C32 -36.7(4) . . . . ?
C16 C15 C27 C32 -160.4(3) . . . . ?
C24 C15 C27 C32 82.0(3) . . . . ?
C32 C27 C28 C29 1.1(5) . . . . ?
C15 C27 C28 C29 178.4(3) . . . . ?
C27 C28 C29 C30 0.5(5) . . . . ?
C28 C29 C30 O1 177.8(3) . . . . ?
C28 C29 C30 C31 -1.8(5) . . . . ?
O1 C30 C31 C32 -178.1(3) . . . . ?
C29 C30 C31 C32 1.4(5) . . . . ?
C28 C27 C32 C31 -1.4(4) . . . . ?
C15 C27 C32 C31 -178.7(3) . . . . ?
C30 C31 C32 C27 0.2(5) . . . . ?
O1 C33 C34 O2 -76.1(3) . . . . ?
O2 C35 C36 C37 -177.7(3) . . . . ?
C40 C35 C36 C37 5.5(5) . . . . ?
O2 C35 C36 C41 6.7(4) . . . . ?
C40 C35 C36 C41 -170.1(3) . . . . ?
C35 C36 C37 C38 -0.4(5) . . . . ?
C41 C36 C37 C38 175.3(3) . . . . ?
C36 C37 C38 C39 -4.4(5) . . . . ?
C37 C38 C39 C40 4.1(5) . . . . ?
C38 C39 C40 C35 0.9(5) . . . . ?
C38 C39 C40 C62 -174.2(3) . . . . ?
O2 C35 C40 C39 177.5(3) . . . . ?
C36 C35 C40 C39 -5.8(5) . . . . ?
O2 C35 C40 C62 -7.5(4) . . . . ?
C36 C35 C40 C62 169.3(3) . . . . ?
C37 C36 C41 C42 -61.3(4) . . . . ?
C35 C36 C41 C42 114.1(3) . . . . ?
C36 C41 C42 C47 117.8(4) . . . . ?
C36 C41 C42 C43 -63.0(4) . . . . ?
C47 C42 C43 O3 176.9(3) . . . . ?
C41 C42 C43 O3 -2.3(5) . . . . ?
C47 C42 C43 C44 -2.7(5) . . . . ?
C41 C42 C43 C44 178.2(3) . . . . ?
O3 C43 C44 C45 -177.7(3) . . . . ?
C42 C43 C44 C45 1.9(5) . . . . ?
O3 C43 C44 C48 1.6(4) . . . . ?
C42 C43 C44 C48 -178.8(3) . . . . ?
C43 C44 C45 C46 -0.3(5) . . . . ?
C48 C44 C45 C46 -179.5(3) . . . . ?
C44 C45 C46 C47 -0.5(5) . . . . ?
C45 C46 C47 C42 -0.2(5) . . . . ?
C43 C42 C47 C46 1.8(5) . . . . ?
C41 C42 C47 C46 -179.0(3) . . . . ?
C45 C44 C48 C49 -110.9(4) . . . . ?
C43 C44 C48 C49 69.8(4) . . . . ?
C44 C48 C49 C54 64.1(4) . . . . ?
C44 C48 C49 C50 -112.6(3) . . . . ?
C54 C49 C50 C51 -3.5(5) . . . . ?
C48 C49 C50 C51 173.3(3) . . . . ?
C54 C49 C50 O5 178.7(3) . . . . ?
C48 C49 C50 O5 -4.6(4) . . . . ?
C49 C50 C51 C52 3.2(5) . . . . ?
O5 C50 C51 C52 -178.9(3) . . . . ?
C49 C50 C51 C55 -176.2(3) . . . . ?
O5 C50 C51 C55 1.7(4) . . . . ?
C50 C51 C52 C53 0.1(5) . . . . ?
C55 C51 C52 C53 179.5(3) . . . . ?
C51 C52 C53 C54 -2.9(5) . . . . ?
C52 C53 C54 C49 2.6(5) . . . . ?
C50 C49 C54 C53 0.5(5) . . . . ?
C48 C49 C54 C53 -176.3(3) . . . . ?
C52 C51 C55 C56 -74.9(4) . . . . ?
C50 C51 C55 C56 104.4(4) . . . . ?
C51 C55 C56 C61 113.6(4) . . . . ?
C51 C55 C56 C57 -65.3(4) . . . . ?
C61 C56 C57 O4 177.1(3) . . . . ?
C55 C56 C57 O4 -3.9(5) . . . . ?
C61 C56 C57 C58 -3.5(5) . . . . ?
C55 C56 C57 C58 175.4(3) . . . . ?
O4 C57 C58 C59 -176.5(3) . . . . ?
C56 C57 C58 C59 4.1(5) . . . . ?
O4 C57 C58 C62 5.8(4) . . . . ?
C56 C57 C58 C62 -173.6(3) . . . . ?
C57 C58 C59 C60 -1.4(5) . . . . ?
C62 C58 C59 C60 176.2(3) . . . . ?
C58 C59 C60 C61 -1.7(6) . . . . ?
C59 C60 C61 C56 2.3(6) . . . . ?
C57 C56 C61 C60 0.3(5) . . . . ?
C55 C56 C61 C60 -178.7(3) . . . . ?
C59 C58 C62 C40 -107.9(4) . . . . ?
C57 C58 C62 C40 69.7(4) . . . . ?
C39 C40 C62 C58 55.3(4) . . . . ?
C35 C40 C62 C58 -119.6(3) . . . . ?
O5 C63 C64 O6 75.9(3) . . . . ?
O6 C65 C66 C67 -179.4(3) . . . . ?
C70 C65 C66 C67 -1.2(4) . . . . ?
C65 C66 C67 C68 0.3(5) . . . . ?
C66 C67 C68 C69 0.8(4) . . . . ?
C66 C67 C68 C5 -179.2(3) . . . . ?
C6 C5 C68 C67 27.4(4) . . . . ?
C4 C5 C68 C67 148.5(3) . . . . ?
C21 C5 C68 C67 -91.9(3) . . . . ?
C6 C5 C68 C69 -152.6(3) . . . . ?
C4 C5 C68 C69 -31.5(4) . . . . ?
C21 C5 C68 C69 88.1(3) . . . . ?
C67 C68 C69 C70 -1.0(4) . . . . ?
C5 C68 C69 C70 179.1(3) . . . . ?
C68 C69 C70 C65 0.1(5) . . . . ?
O6 C65 C70 C69 179.4(3) . . . . ?
C66 C65 C70 C69 1.0(4) . . . . ?
C3 C4 N1 C1 -1.9(3) . . . . ?
C5 C4 N1 C1 173.3(3) . . . . ?
Cs1 C4 N1 C1 -92.4(2) . . . . ?
C3 C4 N1 Cs1 90.5(2) . . . . ?
C5 C4 N1 Cs1 -94.3(3) . . . . ?
C2 C1 N1 C4 2.1(4) . . . . ?
C20 C1 N1 C4 -174.1(3) . . . . ?
Cs1 C1 N1 C4 88.0(2) . . . . ?
C2 C1 N1 Cs1 -85.9(2) . . . . ?
C20 C1 N1 Cs1 97.8(3) . . . . ?
C8 C9 N2 C6 -1.8(3) . . . . ?
C10 C9 N2 C6 175.6(3) . . . . ?
Cs1A C9 N2 C6 -90.6(2) . . . . ?
Cs1 C9 N2 C6 -92.5(2) . . . . ?
C8 C9 N2 Cs1 90.8(2) . . . . ?
C10 C9 N2 Cs1 -91.9(3) . . . . ?
Cs1A C9 N2 Cs1 1.89(8) . . . . ?
C8 C9 N2 Cs1A 88.9(2) . . . . ?
C10 C9 N2 Cs1A -93.8(3) . . . . ?
Cs1 C9 N2 Cs1A -1.89(8) . . . . ?
C7 C6 N2 C9 1.7(3) . . . . ?
C5 C6 N2 C9 -174.8(3) . . . . ?
Cs1 C6 N2 C9 89.6(2) . . . . ?
Cs1A C6 N2 C9 81.9(2) . . . . ?
C7 C6 N2 Cs1 -87.9(2) . . . . ?
C5 C6 N2 Cs1 95.7(3) . . . . ?
Cs1A C6 N2 Cs1 -7.70(6) . . . . ?
C7 C6 N2 Cs1A -80.2(2) . . . . ?
C5 C6 N2 Cs1A 103.4(3) . . . . ?
Cs1 C6 N2 Cs1A 7.70(6) . . . . ?
C13 C14 N3 C11 -0.9(3) . . . . ?
C15 C14 N3 C11 177.7(3) . . . . ?
Cs1 C14 N3 C11 -79.9(2) . . . . ?
Cs1A C14 N3 C11 -72.3(2) . . . . ?
C13 C14 N3 Cs1 79.1(2) . . . . ?
C15 C14 N3 Cs1 -102.4(2) . . . . ?
Cs1A C14 N3 Cs1 7.67(6) . . . . ?
C13 C14 N3 Cs1A 71.4(2) . . . . ?
C15 C14 N3 Cs1A -110.1(3) . . . . ?
Cs1 C14 N3 Cs1A -7.67(6) . . . . ?
C12 C11 N3 C14 1.2(3) . . . . ?
C10 C11 N3 C14 -177.4(3) . . . . ?
Cs1A C11 N3 C14 80.3(2) . . . . ?
Cs1 C11 N3 C14 83.6(2) . . . . ?
C12 C11 N3 Cs1 -82.4(2) . . . . ?
C10 C11 N3 Cs1 98.9(3) . . . . ?
Cs1A C11 N3 Cs1 -3.30(8) . . . . ?
C12 C11 N3 Cs1A -79.1(2) . . . . ?
C10 C11 N3 Cs1A 102.2(3) . . . . ?
Cs1 C11 N3 Cs1A 3.30(8) . . . . ?
C17 C16 N4 C19 0.9(4) . . . . ?
C15 C16 N4 C19 -171.3(3) . . . . ?
Cs1 C16 N4 C19 103.2(2) . . . . ?
C17 C16 N4 Cs1 -102.3(3) . . . . ?
C15 C16 N4 Cs1 85.6(3) . . . . ?
C18 C19 N4 C16 -0.3(4) . . . . ?
C20 C19 N4 C16 176.9(3) . . . . ?
C18 C19 N4 Cs1 97.7(3) . . . . ?
C20 C19 N4 Cs1 -85.2(3) . . . . ?
C31 C30 O1 C33 0.1(5) . . . . ?
C29 C30 O1 C33 -179.5(3) . . . . ?
C34 C33 O1 C30 178.8(3) . . . . ?
C40 C35 O2 C34 -99.7(3) . . . . ?
C36 C35 O2 C34 83.4(3) . . . . ?
C33 C34 O2 C35 175.0(3) . . . . ?
C49 C50 O5 C63 -85.9(3) . . . . ?
C51 C50 O5 C63 96.1(3) . . . . ?
C64 C63 O5 C50 179.1(3) . . . . ?
C66 C65 O6 C64 11.1(4) . . . . ?
C70 C65 O6 C64 -167.2(3) . . . . ?
C63 C64 O6 C65 167.4(2) . . . . ?
C9 N2 Cs1 O7 173.5(3) . . . . ?
C6 N2 Cs1 O7 -76.5(3) . . . . ?
Cs1A N2 Cs1 O7 -172.5(8) . . . . ?
C9 N2 Cs1 N3 74.59(17) . . . . ?
C6 N2 Cs1 N3 -175.42(19) . . . . ?
Cs1A N2 Cs1 N3 88.6(6) . . . . ?
C9 N2 Cs1 C11 47.10(17) . . . . ?
C6 N2 Cs1 C11 157.1(2) . . . . ?
Cs1A N2 Cs1 C11 61.1(6) . . . . ?
C9 N2 Cs1 N4 129.12(17) . . . . ?
C6 N2 Cs1 N4 -120.89(18) . . . . ?
Cs1A N2 Cs1 N4 143.1(6) . . . . ?
C9 N2 Cs1 N1 179.52(19) . . . . ?
C6 N2 Cs1 N1 -70.49(17) . . . . ?
Cs1A N2 Cs1 N1 -166.5(6) . . . . ?
C6 N2 Cs1 C9 110.0(3) . . . . ?
Cs1A N2 Cs1 C9 14.0(6) . . . . ?
C9 N2 Cs1 C14 76.40(17) . . . . ?
C6 N2 Cs1 C14 -173.61(18) . . . . ?
Cs1A N2 Cs1 C14 90.4(6) . . . . ?
C9 N2 Cs1 C6 -110.0(3) . . . . ?
Cs1A N2 Cs1 C6 -96.0(6) . . . . ?
C9 N2 Cs1 C12 39.59(17) . . . . ?
C6 N2 Cs1 C12 149.58(18) . . . . ?
Cs1A N2 Cs1 C12 53.6(6) . . . . ?
C9 N2 Cs1 C4 -154.9(2) . . . . ?
C6 N2 Cs1 C4 -44.89(17) . . . . ?
Cs1A N2 Cs1 C4 -140.9(6) . . . . ?
C14 N3 Cs1 O7 39.0(3) . . . . ?
C11 N3 Cs1 O7 150.4(3) . . . . ?
Cs1A N3 Cs1 O7 125.8(7) . . . . ?
C14 N3 Cs1 N2 175.33(19) . . . . ?
C11 N3 Cs1 N2 -73.25(17) . . . . ?
Cs1A N3 Cs1 N2 -97.8(6) . . . . ?
C14 N3 Cs1 C11 -111.4(2) . . . . ?
Cs1A N3 Cs1 C11 -24.6(6) . . . . ?
C14 N3 Cs1 N4 69.46(17) . . . . ?
C11 N3 Cs1 N4 -179.12(19) . . . . ?
Cs1A N3 Cs1 N4 156.3(6) . . . . ?
C14 N3 Cs1 N1 119.94(18) . . . . ?
C11 N3 Cs1 N1 -128.64(18) . . . . ?
Cs1A N3 Cs1 N1 -153.2(6) . . . . ?
C14 N3 Cs1 C9 -157.44(19) . . . . ?
C11 N3 Cs1 C9 -46.03(17) . . . . ?
Cs1A N3 Cs1 C9 -70.6(6) . . . . ?
C11 N3 Cs1 C14 111.4(2) . . . . ?
Cs1A N3 Cs1 C14 86.8(6) . . . . ?
C14 N3 Cs1 C6 173.56(18) . . . . ?
C11 N3 Cs1 C6 -75.02(17) . . . . ?
Cs1A N3 Cs1 C6 -99.6(6) . . . . ?
C14 N3 Cs1 C12 -74.44(19) . . . . ?
C11 N3 Cs1 C12 36.98(17) . . . . ?
Cs1A N3 Cs1 C12 12.4(6) . . . . ?
C14 N3 Cs1 C4 137.31(17) . . . . ?
C11 N3 Cs1 C4 -111.27(17) . . . . ?
Cs1A N3 Cs1 C4 -135.8(6) . . . . ?
C12 C11 Cs1 O7 67.6(4) . . . . ?
N3 C11 Cs1 O7 -40.6(4) . . . . ?
C10 C11 Cs1 O7 -159.8(3) . . . . ?
Cs1A C11 Cs1 O7 113.5(7) . . . . ?
C12 C11 Cs1 N2 -160.3(2) . . . . ?
N3 C11 Cs1 N2 91.57(18) . . . . ?
C10 C11 Cs1 N2 -27.63(17) . . . . ?
Cs1A C11 Cs1 N2 -114.3(6) . . . . ?
C12 C11 Cs1 N3 108.2(3) . . . . ?
C10 C11 Cs1 N3 -119.2(3) . . . . ?
Cs1A C11 Cs1 N3 154.1(7) . . . . ?
C12 C11 Cs1 N4 108.9(2) . . . . ?
N3 C11 Cs1 N4 0.75(16) . . . . ?
C10 C11 Cs1 N4 -118.45(19) . . . . ?
Cs1A C11 Cs1 N4 154.9(6) . . . . ?
C12 C11 Cs1 N1 160.28(19) . . . . ?
N3 C11 Cs1 N1 52.12(18) . . . . ?
C10 C11 Cs1 N1 -67.08(19) . . . . ?
Cs1A C11 Cs1 N1 -153.8(7) . . . . ?
C12 C11 Cs1 C9 -134.8(2) . . . . ?
N3 C11 Cs1 C9 117.0(2) . . . . ?
C10 C11 Cs1 C9 -2.15(16) . . . . ?
Cs1A C11 Cs1 C9 -88.9(6) . . . . ?
C12 C11 Cs1 C14 72.3(2) . . . . ?
N3 C11 Cs1 C14 -35.89(15) . . . . ?
C10 C11 Cs1 C14 -155.1(2) . . . . ?
Cs1A C11 Cs1 C14 118.2(6) . . . . ?
C12 C11 Cs1 C6 -151.4(2) . . . . ?
N3 C11 Cs1 C6 100.40(17) . . . . ?
C10 C11 Cs1 C6 -18.80(18) . . . . ?
Cs1A C11 Cs1 C6 -105.5(6) . . . . ?
N3 C11 Cs1 C12 -108.2(3) . . . . ?
C10 C11 Cs1 C12 132.6(3) . . . . ?
Cs1A C11 Cs1 C12 45.9(6) . . . . ?
C12 C11 Cs1 C4 -178.44(19) . . . . ?
N3 C11 Cs1 C4 73.40(18) . . . . ?
C10 C11 Cs1 C4 -45.8(2) . . . . ?
Cs1A C11 Cs1 C4 -132.5(7) . . . . ?
C16 N4 Cs1 O7 81.1(2) . . . . ?
C19 N4 Cs1 O7 -30.4(2) . . . . ?
C16 N4 Cs1 N2 -126.18(18) . . . . ?
C19 N4 Cs1 N2 122.30(19) . . . . ?
C16 N4 Cs1 N3 -70.46(17) . . . . ?
C19 N4 Cs1 N3 178.0(2) . . . . ?
C16 N4 Cs1 C11 -70.81(18) . . . . ?
C19 N4 Cs1 C11 177.67(19) . . . . ?
C16 N4 Cs1 N1 -179.65(19) . . . . ?
C19 N4 Cs1 N1 68.83(18) . . . . ?
C16 N4 Cs1 C9 -108.21(18) . . . . ?
C19 N4 Cs1 C9 140.27(18) . . . . ?
C16 N4 Cs1 C14 -43.50(17) . . . . ?
C19 N4 Cs1 C14 -155.0(2) . . . . ?
C16 N4 Cs1 C6 -145.51(17) . . . . ?
C19 N4 Cs1 C6 102.97(18) . . . . ?
C16 N4 Cs1 C12 -49.99(18) . . . . ?
C19 N4 Cs1 C12 -161.51(19) . . . . ?
C16 N4 Cs1 C4 -179.54(18) . . . . ?
C19 N4 Cs1 C4 68.94(18) . . . . ?
C4 N1 Cs1 O7 -113.3(2) . . . . ?
C1 N1 Cs1 O7 -2.3(2) . . . . ?
C4 N1 Cs1 N2 70.43(17) . . . . ?
C1 N1 Cs1 N2 -178.57(19) . . . . ?
C4 N1 Cs1 N3 126.58(18) . . . . ?
C1 N1 Cs1 N3 -122.42(18) . . . . ?
C4 N1 Cs1 C11 108.32(18) . . . . ?
C1 N1 Cs1 C11 -140.68(18) . . . . ?
C4 N1 Cs1 N4 179.72(19) . . . . ?
C1 N1 Cs1 N4 -69.28(17) . . . . ?
C4 N1 Cs1 C9 70.62(17) . . . . ?
C1 N1 Cs1 C9 -178.38(18) . . . . ?
C4 N1 Cs1 C14 146.14(17) . . . . ?
C1 N1 Cs1 C14 -102.86(18) . . . . ?
C4 N1 Cs1 C6 43.69(17) . . . . ?
C1 N1 Cs1 C6 154.7(2) . . . . ?
C4 N1 Cs1 C12 116.76(18) . . . . ?
C1 N1 Cs1 C12 -132.24(18) . . . . ?
C1 N1 Cs1 C4 111.0(3) . . . . ?
C8 C9 Cs1 O7 -121.4(7) . . . . ?
N2 C9 Cs1 O7 -15.8(7) . . . . ?
C10 C9 Cs1 O7 102.1(7) . . . . ?
Cs1A C9 Cs1 O7 178.5(11) . . . . ?
C8 C9 Cs1 N2 -105.7(3) . . . . ?
C10 C9 Cs1 N2 117.9(3) . . . . ?
Cs1A C9 Cs1 N2 -165.7(6) . . . . ?
C8 C9 Cs1 N3 163.8(2) . . . . ?
N2 C9 Cs1 N3 -90.49(17) . . . . ?
C10 C9 Cs1 N3 27.37(17) . . . . ?
Cs1A C9 Cs1 N3 103.8(6) . . . . ?
C8 C9 Cs1 C11 138.6(2) . . . . ?
N2 C9 Cs1 C11 -115.7(2) . . . . ?
C10 C9 Cs1 C11 2.12(16) . . . . ?
Cs1A C9 Cs1 C11 78.5(6) . . . . ?
C8 C9 Cs1 N4 -157.4(2) . . . . ?
N2 C9 Cs1 N4 -51.75(17) . . . . ?
C10 C9 Cs1 N4 66.11(19) . . . . ?
Cs1A C9 Cs1 N4 142.5(6) . . . . ?
C8 C9 Cs1 N1 -106.1(2) . . . . ?
N2 C9 Cs1 N1 -0.42(16) . . . . ?
C10 C9 Cs1 N1 117.44(19) . . . . ?
Cs1A C9 Cs1 N1 -166.1(6) . . . . ?
C8 C9 Cs1 C14 155.1(2) . . . . ?
N2 C9 Cs1 C14 -99.19(17) . . . . ?
C10 C9 Cs1 C14 18.67(18) . . . . ?
Cs1A C9 Cs1 C14 95.1(6) . . . . ?
C8 C9 Cs1 C6 -69.0(2) . . . . ?
N2 C9 Cs1 C6 36.72(16) . . . . ?
C10 C9 Cs1 C6 154.6(2) . . . . ?
Cs1A C9 Cs1 C6 -129.0(6) . . . . ?
C8 C9 Cs1 C12 120.5(2) . . . . ?
N2 C9 Cs1 C12 -133.85(19) . . . . ?
C10 C9 Cs1 C12 -15.99(17) . . . . ?
Cs1A C9 Cs1 C12 60.4(6) . . . . ?
C8 C9 Cs1 C4 -85.0(2) . . . . ?
N2 C9 Cs1 C4 20.69(16) . . . . ?
C10 C9 Cs1 C4 138.55(19) . . . . ?
Cs1A C9 Cs1 C4 -145.0(6) . . . . ?
N3 C14 Cs1 O7 -146.0(2) . . . . ?
C13 C14 Cs1 O7 104.2(3) . . . . ?
C15 C14 Cs1 O7 -28.1(3) . . . . ?
Cs1A C14 Cs1 O7 119.9(6) . . . . ?
N3 C14 Cs1 N2 -4.04(17) . . . . ?
C13 C14 Cs1 N2 -113.8(2) . . . . ?
C15 C14 Cs1 N2 113.92(19) . . . . ?
Cs1A C14 Cs1 N2 -98.1(6) . . . . ?
C13 C14 Cs1 N3 -109.8(3) . . . . ?
C15 C14 Cs1 N3 118.0(3) . . . . ?
Cs1A C14 Cs1 N3 -94.1(6) . . . . ?
N3 C14 Cs1 C11 37.14(16) . . . . ?
C13 C14 Cs1 C11 -72.6(2) . . . . ?
C15 C14 Cs1 C11 155.1(2) . . . . ?
Cs1A C14 Cs1 C11 -56.9(6) . . . . ?
N3 C14 Cs1 N4 -94.88(18) . . . . ?
C13 C14 Cs1 N4 155.4(2) . . . . ?
C15 C14 Cs1 N4 23.09(17) . . . . ?
Cs1A C14 Cs1 N4 171.0(6) . . . . ?
N3 C14 Cs1 N1 -60.31(17) . . . . ?
C13 C14 Cs1 N1 -170.07(19) . . . . ?
C15 C14 Cs1 N1 57.65(19) . . . . ?
Cs1A C14 Cs1 N1 -154.4(6) . . . . ?
N3 C14 Cs1 C9 18.98(16) . . . . ?
C13 C14 Cs1 C9 -90.8(2) . . . . ?
C15 C14 Cs1 C9 136.95(19) . . . . ?
Cs1A C14 Cs1 C9 -75.1(6) . . . . ?
N3 C14 Cs1 C6 -6.55(18) . . . . ?
C13 C14 Cs1 C6 -116.31(19) . . . . ?
C15 C14 Cs1 C6 111.41(19) . . . . ?
Cs1A C14 Cs1 C6 -100.6(6) . . . . ?
N3 C14 Cs1 C12 74.17(19) . . . . ?
C13 C14 Cs1 C12 -35.59(19) . . . . ?
C15 C14 Cs1 C12 -167.9(2) . . . . ?
Cs1A C14 Cs1 C12 -19.9(6) . . . . ?
N3 C14 Cs1 C4 -47.33(19) . . . . ?
C13 C14 Cs1 C4 -157.09(19) . . . . ?
C15 C14 Cs1 C4 70.6(2) . . . . ?
Cs1A C14 Cs1 C4 -141.4(6) . . . . ?
C7 C6 Cs1 O7 -127.4(3) . . . . ?
N2 C6 Cs1 O7 126.3(3) . . . . ?
C5 C6 Cs1 O7 10.0(3) . . . . ?
Cs1A C6 Cs1 O7 -146.1(7) . . . . ?
C7 C6 Cs1 N2 106.3(3) . . . . ?
C5 C6 Cs1 N2 -116.3(3) . . . . ?
Cs1A C6 Cs1 N2 87.6(6) . . . . ?
C7 C6 Cs1 N3 110.3(2) . . . . ?
N2 C6 Cs1 N3 3.97(17) . . . . ?
C5 C6 Cs1 N3 -112.29(18) . . . . ?
Cs1A C6 Cs1 N3 91.6(6) . . . . ?
C7 C6 Cs1 C11 87.1(2) . . . . ?
N2 C6 Cs1 C11 -19.20(17) . . . . ?
C5 C6 Cs1 C11 -135.46(19) . . . . ?
Cs1A C6 Cs1 C11 68.4(6) . . . . ?
C7 C6 Cs1 N4 165.87(19) . . . . ?
N2 C6 Cs1 N4 59.54(18) . . . . ?
C5 C6 Cs1 N4 -56.72(19) . . . . ?
Cs1A C6 Cs1 N4 147.2(6) . . . . ?
C7 C6 Cs1 N1 -159.4(2) . . . . ?
N2 C6 Cs1 N1 94.24(18) . . . . ?
C5 C6 Cs1 N1 -22.02(16) . . . . ?
Cs1A C6 Cs1 N1 -178.1(6) . . . . ?
C7 C6 Cs1 C9 68.6(2) . . . . ?
N2 C6 Cs1 C9 -37.72(16) . . . . ?
C5 C6 Cs1 C9 -154.0(2) . . . . ?
Cs1A C6 Cs1 C9 49.9(6) . . . . ?
C7 C6 Cs1 C14 112.8(2) . . . . ?
N2 C6 Cs1 C14 6.51(19) . . . . ?
C5 C6 Cs1 C14 -109.75(18) . . . . ?
Cs1A C6 Cs1 C14 94.2(6) . . . . ?
C7 C6 Cs1 C12 76.7(2) . . . . ?
N2 C6 Cs1 C12 -29.60(18) . . . . ?
C5 C6 Cs1 C12 -145.86(18) . . . . ?
Cs1A C6 Cs1 C12 58.0(6) . . . . ?
C7 C6 Cs1 C4 -136.0(2) . . . . ?
N2 C6 Cs1 C4 117.7(2) . . . . ?
C5 C6 Cs1 C4 1.41(16) . . . . ?
Cs1A C6 Cs1 C4 -154.7(6) . . . . ?
C11 C12 Cs1 O7 -130.1(3) . . . . ?
C13 C12 Cs1 O7 -18.0(3) . . . . ?
Cs1A C12 Cs1 O7 103.9(7) . . . . ?
C11 C12 Cs1 N2 16.58(19) . . . . ?
C13 C12 Cs1 N2 128.73(19) . . . . ?
Cs1A C12 Cs1 N2 -109.4(7) . . . . ?
C11 C12 Cs1 N3 -39.29(18) . . . . ?
C13 C12 Cs1 N3 72.86(19) . . . . ?
Cs1A C12 Cs1 N3 -165.3(7) . . . . ?
C13 C12 Cs1 C11 112.2(3) . . . . ?
Cs1A C12 Cs1 C11 -126.0(7) . . . . ?
C11 C12 Cs1 N4 -69.1(2) . . . . ?
C13 C12 Cs1 N4 43.03(18) . . . . ?
Cs1A C12 Cs1 N4 164.9(7) . . . . ?
C11 C12 Cs1 N1 -22.6(2) . . . . ?
C13 C12 Cs1 N1 89.51(19) . . . . ?
Cs1A C12 Cs1 N1 -148.6(7) . . . . ?
C11 C12 Cs1 C9 33.50(18) . . . . ?
C13 C12 Cs1 C9 145.7(2) . . . . ?
Cs1A C12 Cs1 C9 -92.5(7) . . . . ?
C11 C12 Cs1 C14 -77.8(2) . . . . ?
C13 C12 Cs1 C14 34.36(17) . . . . ?
Cs1A C12 Cs1 C14 156.2(7) . . . . ?
C11 C12 Cs1 C6 27.8(2) . . . . ?
C13 C12 Cs1 C6 139.96(18) . . . . ?
Cs1A C12 Cs1 C6 -98.2(7) . . . . ?
C11 C12 Cs1 C4 1.9(2) . . . . ?
C13 C12 Cs1 C4 114.05(19) . . . . ?
Cs1A C12 Cs1 C4 -124.1(7) . . . . ?
N1 C4 Cs1 O7 66.4(2) . . . . ?
C3 C4 Cs1 O7 -39.4(3) . . . . ?
C5 C4 Cs1 O7 -175.1(2) . . . . ?
N1 C4 Cs1 N2 -94.97(18) . . . . ?
C3 C4 Cs1 N2 159.3(2) . . . . ?
C5 C4 Cs1 N2 23.62(16) . . . . ?
N1 C4 Cs1 N3 -53.89(18) . . . . ?
C3 C4 Cs1 N3 -159.65(19) . . . . ?
C5 C4 Cs1 N3 64.70(18) . . . . ?
N1 C4 Cs1 C11 -76.39(18) . . . . ?
C3 C4 Cs1 C11 177.85(19) . . . . ?
C5 C4 Cs1 C11 42.20(19) . . . . ?
N1 C4 Cs1 N4 -0.24(16) . . . . ?
C3 C4 Cs1 N4 -106.0(2) . . . . ?
C5 C4 Cs1 N4 118.35(18) . . . . ?
C3 C4 Cs1 N1 -105.8(3) . . . . ?
C5 C4 Cs1 N1 118.6(3) . . . . ?
N1 C4 Cs1 C9 -104.90(18) . . . . ?
C3 C4 Cs1 C9 149.3(2) . . . . ?
C5 C4 Cs1 C9 13.69(17) . . . . ?
N1 C4 Cs1 C14 -37.32(19) . . . . ?
C3 C4 Cs1 C14 -143.09(19) . . . . ?
C5 C4 Cs1 C14 81.27(19) . . . . ?
N1 C4 Cs1 C6 -120.0(2) . . . . ?
C3 C4 Cs1 C6 134.3(2) . . . . ?
C5 C4 Cs1 C6 -1.37(15) . . . . ?
N1 C4 Cs1 C12 -77.13(19) . . . . ?
C3 C4 Cs1 C12 177.11(19) . . . . ?
C5 C4 Cs1 C12 41.5(2) . . . . ?
N2 Cs1 O7 C74 100.5(11) . . . . ?
N3 Cs1 O7 C74 176.5(10) . . . . ?
C11 Cs1 O7 C74 -166.3(9) . . . . ?
N4 Cs1 O7 C74 149.1(11) . . . . ?
N1 Cs1 O7 C74 95.3(10) . . . . ?
C9 Cs1 O7 C74 110.5(12) . . . . ?
C14 Cs1 O7 C74 -169.2(10) . . . . ?
C6 Cs1 O7 C74 70.0(11) . . . . ?
C12 Cs1 O7 C74 -140.6(10) . . . . ?
C4 Cs1 O7 C74 75.5(10) . . . . ?
N2 Cs1 C74 O7 -105.8(10) . . . . ?
N3 Cs1 C74 O7 -4.6(13) . . . . ?
C11 Cs1 C74 O7 24.5(16) . . . . ?
N4 Cs1 C74 O7 -28.6(10) . . . . ?
N1 Cs1 C74 O7 -83.2(10) . . . . ?
C9 Cs1 C74 O7 -136.2(8) . . . . ?
C14 Cs1 C74 O7 12.4(11) . . . . ?
C6 Cs1 C74 O7 -124.2(10) . . . . ?
C12 Cs1 C74 O7 53.7(11) . . . . ?
C4 Cs1 C74 O7 -104.7(10) . . . . ?
C12 C11 Cs1A O7A 93.0(7) . . . . ?
N3 C11 Cs1A O7A -15.3(7) . . . . ?
C10 C11 Cs1A O7A -135.8(7) . . . . ?
Cs1 C11 Cs1A O7A -40.5(8) . . . . ?
C12 C11 Cs1A N2 -164.5(2) . . . . ?
N3 C11 Cs1A N2 87.19(17) . . . . ?
C10 C11 Cs1A N2 -33.34(18) . . . . ?
Cs1 C11 Cs1A N2 62.0(6) . . . . ?
C12 C11 Cs1A N3 108.3(3) . . . . ?
C10 C11 Cs1A N3 -120.5(3) . . . . ?
Cs1 C11 Cs1A N3 -25.2(6) . . . . ?
N3 C11 Cs1A C12 -108.3(3) . . . . ?
C10 C11 Cs1A C12 131.1(3) . . . . ?
Cs1 C11 Cs1A C12 -133.6(7) . . . . ?
C12 C11 Cs1A C9 -138.0(2) . . . . ?
N3 C11 Cs1A C9 113.7(2) . . . . ?
C10 C11 Cs1A C9 -6.80(17) . . . . ?
Cs1 C11 Cs1A C9 88.5(6) . . . . ?
C12 C11 Cs1A C13 37.21(19) . . . . ?
N3 C11 Cs1A C13 -71.11(18) . . . . ?
C10 C11 Cs1A C13 168.4(3) . . . . ?
Cs1 C11 Cs1A C13 -96.4(6) . . . . ?
C12 C11 Cs1A C14 73.4(2) . . . . ?
N3 C11 Cs1A C14 -34.92(15) . . . . ?
C10 C11 Cs1A C14 -155.4(2) . . . . ?
Cs1 C11 Cs1A C14 -60.2(6) . . . . ?
C12 C11 Cs1A C6 -157.0(2) . . . . ?
N3 C11 Cs1A C6 94.69(17) . . . . ?
C10 C11 Cs1A C6 -25.84(19) . . . . ?
Cs1 C11 Cs1A C6 69.5(6) . . . . ?
C9 N2 Cs1A O7A -179.2(5) . . . . ?
C6 N2 Cs1A O7A -69.5(5) . . . . ?
Cs1 N2 Cs1A O7A 14.9(7) . . . . ?
C9 N2 Cs1A C11 50.34(17) . . . . ?
C6 N2 Cs1A C11 160.1(2) . . . . ?
Cs1 N2 Cs1A C11 -115.5(6) . . . . ?
C9 N2 Cs1A N3 78.52(17) . . . . ?
C6 N2 Cs1A N3 -171.8(2) . . . . ?
Cs1 N2 Cs1A N3 -87.3(6) . . . . ?
C9 N2 Cs1A C12 44.11(17) . . . . ?
C6 N2 Cs1A C12 153.84(19) . . . . ?
Cs1 N2 Cs1A C12 -121.7(6) . . . . ?
C6 N2 Cs1A C9 109.7(3) . . . . ?
Cs1 N2 Cs1A C9 -165.8(6) . . . . ?
C9 N2 Cs1A C13 63.43(18) . . . . ?
C6 N2 Cs1A C13 173.16(18) . . . . ?
Cs1 N2 Cs1A C13 -102.4(6) . . . . ?
C9 N2 Cs1A C14 82.17(17) . . . . ?
C6 N2 Cs1A C14 -168.10(18) . . . . ?
Cs1 N2 Cs1A C14 -83.7(6) . . . . ?
C9 N2 Cs1A C6 -109.7(3) . . . . ?
Cs1 N2 Cs1A C6 84.4(6) . . . . ?
C14 N3 Cs1A O7A 56.4(5) . . . . ?
C11 N3 Cs1A O7A 168.9(5) . . . . ?
Cs1 N3 Cs1A O7A -36.3(7) . . . . ?
C14 N3 Cs1A C11 -112.5(3) . . . . ?
Cs1 N3 Cs1A C11 154.8(6) . . . . ?
C14 N3 Cs1A N2 170.49(19) . . . . ?
C11 N3 Cs1A N2 -77.00(18) . . . . ?
Cs1 N3 Cs1A N2 77.8(6) . . . . ?
C14 N3 Cs1A C12 -74.42(19) . . . . ?
C11 N3 Cs1A C12 38.10(18) . . . . ?
Cs1 N3 Cs1A C12 -167.1(6) . . . . ?
C14 N3 Cs1A C9 -161.5(2) . . . . ?
C11 N3 Cs1A C9 -49.03(17) . . . . ?
Cs1 N3 Cs1A C9 105.7(6) . . . . ?
C14 N3 Cs1A C13 -35.46(17) . . . . ?
C11 N3 Cs1A C13 77.06(19) . . . . ?
Cs1 N3 Cs1A C13 -128.2(6) . . . . ?
C11 N3 Cs1A C14 112.5(3) . . . . ?
Cs1 N3 Cs1A C14 -92.7(6) . . . . ?
C14 N3 Cs1A C6 167.38(18) . . . . ?
C11 N3 Cs1A C6 -80.11(18) . . . . ?
Cs1 N3 Cs1A C6 74.6(6) . . . . ?
C11 C12 Cs1A O7A -112.4(7) . . . . ?
C13 C12 Cs1A O7A -2.5(7) . . . . ?
Cs1 C12 Cs1A O7A -60.0(9) . . . . ?
C13 C12 Cs1A C11 109.9(3) . . . . ?
Cs1 C12 Cs1A C11 52.4(7) . . . . ?
C11 C12 Cs1A N2 13.00(19) . . . . ?
C13 C12 Cs1A N2 122.94(19) . . . . ?
Cs1 C12 Cs1A N2 65.4(6) . . . . ?
C11 C12 Cs1A N3 -38.32(17) . . . . ?
C13 C12 Cs1A N3 71.62(19) . . . . ?
Cs1 C12 Cs1A N3 14.1(7) . . . . ?
C11 C12 Cs1A C9 31.21(18) . . . . ?
C13 C12 Cs1A C9 141.1(2) . . . . ?
Cs1 C12 Cs1A C9 83.6(7) . . . . ?
C11 C12 Cs1A C13 -109.9(3) . . . . ?
Cs1 C12 Cs1A C13 -57.6(7) . . . . ?
C11 C12 Cs1A C14 -75.4(2) . . . . ?
C13 C12 Cs1A C14 34.56(17) . . . . ?
Cs1 C12 Cs1A C14 -23.0(7) . . . . ?
C11 C12 Cs1A C6 22.5(2) . . . . ?
C13 C12 Cs1A C6 132.45(19) . . . . ?
Cs1 C12 Cs1A C6 74.9(7) . . . . ?
C8 C9 Cs1A O7A -105.7(8) . . . . ?
N2 C9 Cs1A O7A 1.2(8) . . . . ?
C10 C9 Cs1A O7A 119.9(8) . . . . ?
Cs1 C9 Cs1A O7A 14.9(9) . . . . ?
C8 C9 Cs1A C11 141.1(2) . . . . ?
N2 C9 Cs1A C11 -112.1(2) . . . . ?
C10 C9 Cs1A C11 6.67(16) . . . . ?
Cs1 C9 Cs1A C11 -98.4(6) . . . . ?
C8 C9 Cs1A N2 -106.8(3) . . . . ?
C10 C9 Cs1A N2 118.7(3) . . . . ?
Cs1 C9 Cs1A N2 13.7(6) . . . . ?
C8 C9 Cs1A N3 167.3(2) . . . . ?
N2 C9 Cs1A N3 -85.92(17) . . . . ?
C10 C9 Cs1A N3 32.80(17) . . . . ?
Cs1 C9 Cs1A N3 -72.2(6) . . . . ?
C8 C9 Cs1A C12 123.6(2) . . . . ?
N2 C9 Cs1A C12 -129.56(19) . . . . ?
C10 C9 Cs1A C12 -10.84(17) . . . . ?
Cs1 C9 Cs1A C12 -115.9(6) . . . . ?
C8 C9 Cs1A C13 138.1(2) . . . . ?
N2 C9 Cs1A C13 -115.06(18) . . . . ?
C10 C9 Cs1A C13 3.66(18) . . . . ?
Cs1 C9 Cs1A C13 -101.4(6) . . . . ?
C8 C9 Cs1A C14 160.2(2) . . . . ?
N2 C9 Cs1A C14 -92.99(17) . . . . ?
C10 C9 Cs1A C14 25.73(18) . . . . ?
Cs1 C9 Cs1A C14 -79.3(6) . . . . ?
C8 C9 Cs1A C6 -70.9(2) . . . . ?
N2 C9 Cs1A C6 35.90(15) . . . . ?
C10 C9 Cs1A C6 154.6(2) . . . . ?
Cs1 C9 Cs1A C6 49.6(6) . . . . ?
C14 C13 Cs1A O7A -68.9(5) . . . . ?
C12 C13 Cs1A O7A 178.1(5) . . . . ?
Cs1 C13 Cs1A O7A -52.8(7) . . . . ?
C14 C13 Cs1A C11 75.4(2) . . . . ?
C12 C13 Cs1A C11 -37.49(18) . . . . ?
Cs1 C13 Cs1A C11 91.6(6) . . . . ?
C14 C13 Cs1A N2 57.7(2) . . . . ?
C12 C13 Cs1A N2 -55.20(19) . . . . ?
Cs1 C13 Cs1A N2 73.9(6) . . . . ?
C14 C13 Cs1A N3 36.09(17) . . . . ?
C12 C13 Cs1A N3 -76.9(2) . . . . ?
Cs1 C13 Cs1A N3 52.2(6) . . . . ?
C14 C13 Cs1A C12 112.9(3) . . . . ?
Cs1 C13 Cs1A C12 129.1(6) . . . . ?
C14 C13 Cs1A C9 78.80(19) . . . . ?
C12 C13 Cs1A C9 -34.14(18) . . . . ?
Cs1 C13 Cs1A C9 94.9(6) . . . . ?
C12 C13 Cs1A C14 -112.9(3) . . . . ?
Cs1 C13 Cs1A C14 16.1(6) . . . . ?
C14 C13 Cs1A C6 60.5(2) . . . . ?
C12 C13 Cs1A C6 -52.4(2) . . . . ?
Cs1 C13 Cs1A C6 76.6(6) . . . . ?
N3 C14 Cs1A O7A -130.0(5) . . . . ?
C13 C14 Cs1A O7A 117.4(5) . . . . ?
C15 C14 Cs1A O7A -12.9(5) . . . . ?
Cs1 C14 Cs1A O7A -46.7(7) . . . . ?
N3 C14 Cs1A C11 36.97(16) . . . . ?
C13 C14 Cs1A C11 -75.6(2) . . . . ?
C15 C14 Cs1A C11 154.1(3) . . . . ?
Cs1 C14 Cs1A C11 120.3(6) . . . . ?
N3 C14 Cs1A N2 -8.15(17) . . . . ?
C13 C14 Cs1A N2 -120.7(2) . . . . ?
C15 C14 Cs1A N2 109.0(2) . . . . ?
Cs1 C14 Cs1A N2 75.2(6) . . . . ?
C13 C14 Cs1A N3 -112.6(3) . . . . ?
C15 C14 Cs1A N3 117.1(3) . . . . ?
Cs1 C14 Cs1A N3 83.4(6) . . . . ?
N3 C14 Cs1A C12 75.79(19) . . . . ?
C13 C14 Cs1A C12 -36.76(19) . . . . ?
C15 C14 Cs1A C12 -167.1(3) . . . . ?
Cs1 C14 Cs1A C12 159.2(6) . . . . ?
N3 C14 Cs1A C9 15.60(17) . . . . ?
C13 C14 Cs1A C9 -97.0(2) . . . . ?
C15 C14 Cs1A C9 132.7(2) . . . . ?
Cs1 C14 Cs1A C9 99.0(6) . . . . ?
N3 C14 Cs1A C13 112.6(3) . . . . ?
C15 C14 Cs1A C13 -130.3(3) . . . . ?
Cs1 C14 Cs1A C13 -164.1(6) . . . . ?
N3 C14 Cs1A C6 -12.62(18) . . . . ?
C13 C14 Cs1A C6 -125.2(2) . . . . ?
C15 C14 Cs1A C6 104.5(2) . . . . ?
Cs1 C14 Cs1A C6 70.8(5) . . . . ?
C7 C6 Cs1A O7A -129.2(5) . . . . ?
N2 C6 Cs1A O7A 121.2(5) . . . . ?
C5 C6 Cs1A O7A 7.2(5) . . . . ?
Cs1 C6 Cs1A O7A 32.2(7) . . . . ?
C7 C6 Cs1A C11 92.8(2) . . . . ?
N2 C6 Cs1A C11 -16.79(17) . . . . ?
C5 C6 Cs1A C11 -130.8(2) . . . . ?
Cs1 C6 Cs1A C11 -105.8(6) . . . . ?
C7 C6 Cs1A N2 109.6(3) . . . . ?
C5 C6 Cs1A N2 -114.0(3) . . . . ?
Cs1 C6 Cs1A N2 -89.0(6) . . . . ?
C7 C6 Cs1A N3 116.6(2) . . . . ?
N2 C6 Cs1A N3 7.07(17) . . . . ?
C5 C6 Cs1A N3 -106.9(2) . . . . ?
Cs1 C6 Cs1A N3 -82.0(6) . . . . ?
C7 C6 Cs1A C12 83.8(2) . . . . ?
N2 C6 Cs1A C12 -25.80(18) . . . . ?
C5 C6 Cs1A C12 -139.8(2) . . . . ?
Cs1 C6 Cs1A C12 -114.8(6) . . . . ?
C7 C6 Cs1A C9 70.8(2) . . . . ?
N2 C6 Cs1A C9 -38.73(17) . . . . ?
C5 C6 Cs1A C9 -152.7(2) . . . . ?
Cs1 C6 Cs1A C9 -127.8(6) . . . . ?
C7 C6 Cs1A C13 102.1(2) . . . . ?
N2 C6 Cs1A C13 -7.4(2) . . . . ?
C5 C6 Cs1A C13 -121.4(2) . . . . ?
Cs1 C6 Cs1A C13 -96.5(6) . . . . ?
C7 C6 Cs1A C14 121.5(2) . . . . ?
N2 C6 Cs1A C14 11.92(19) . . . . ?
C5 C6 Cs1A C14 -102.1(2) . . . . ?
Cs1 C6 Cs1A C14 -77.1(6) . . . . ?
C11 Cs1A O7A C74A -163(3) . . . . ?
N2 Cs1A O7A C74A 123(3) . . . . ?
N3 Cs1A O7A C74A -170(3) . . . . ?
C12 Cs1A O7A C74A -129(3) . . . . ?
C9 Cs1A O7A C74A 123(3) . . . . ?
C13 Cs1A O7A C74A -130(3) . . . . ?
C14 Cs1A O7A C74A -151(3) . . . . ?
C6 Cs1A O7A C74A 101(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 F1 0.88 1.92 2.776(3) 164 .
N2 H2A F1 0.88 1.88 2.754(3) 174 .
N3 H3A F1 0.88 1.93 2.744(3) 153 .
N4 H4 F1 0.88 1.89 2.771(3) 177 .
O8 H8A F1 0.84 1.82 2.658(3) 177 .
O3 H3B O2 0.84 2.38 3.214(3) 171 .
O4 H4A O5 0.84 2.06 2.876(3) 164 .
C71 H71 O8 1.00 1.97 2.943(5) 163 .

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.019
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.089
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_shelxl
_audit_block_doi                 10.5517/cc13dwds
_database_code_depnum_ccdc_archive 'CCDC 1025275'
_audit_update_record             
;
2014-09-21 deposited with the CCDC.
2014-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ksk1622
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 1.000 912 102 ' '
2 0.107 -0.003 0.924 10 1 ' '
3 0.229 0.923 0.013 13 1 ' '
4 0.360 0.865 0.112 10 1 ' '
5 0.380 0.136 0.321 16 1 ' '
6 0.620 0.864 0.679 16 1 ' '
7 0.640 0.135 0.888 10 1 ' '
8 0.771 0.076 0.987 13 1 ' '
9 0.893 0.002 0.076 10 1 ' '
_platon_squeeze_details          
;
;

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H68 N4 O6, 3 C4 H8 O2'
_chemical_formula_sum            'C82 H92 N4 O12'
_chemical_formula_weight         1325.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.284(3)
_cell_length_b                   21.681(4)
_cell_length_c                   24.254(5)
_cell_angle_alpha                65.823(4)
_cell_angle_beta                 87.933(5)
_cell_angle_gamma                77.172(5)
_cell_volume                     7602(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    34089
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2832
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
Abscor. T. Higashi (2001).  The Rigaku Corporation, Tokyo, Japan.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku SCX-Mini with Mercury CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26731
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0780
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         25.00
_reflns_number_total             26731
_reflns_number_gt                19230
_reflns_threshold_expression     >2sigma(I)


_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  ?


_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.

 
  A molecule of ethyl acetate was found to be 
badly disordered near a crystallographic inversion center.  Attempts 
to model the disorder were unsatisfactory.  The contributions to the 
scattering factors due to these solvent molecules were removed by use of 
the utility SQUEEZE (Sluis and Spek, 1990) in PLATON98 (Spek, 1998).  
PLATON98 was used as incorporated in WinGX (Farrugia, 1999).

;







_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1070P)²+10.4460P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         26731
_refine_ls_number_parameters     1968
_refine_ls_number_restraints     816
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0919
_refine_ls_wR_factor_ref         0.2613
_refine_ls_wR_factor_gt          0.2481
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_restrained_S_all      1.184
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.76971(15) 0.16975(13) 0.31488(11) 0.0277(6) Uani 1 1 d . . .
O2 O 0.61305(15) 0.24597(12) 0.23599(10) 0.0229(5) Uani 1 1 d . . .
O3 O 0.55802(16) 0.50288(12) 0.16737(11) 0.0252(6) Uani 1 1 d . . .
O4 O 0.68922(15) 0.53978(13) 0.22422(11) 0.0266(6) Uani 1 1 d . . .
O5 O 0.48318(16) 0.37547(13) 0.19910(12) 0.0291(6) Uani 1 1 d . . .
H5 H 0.5148 0.3360 0.2077 0.044 Uiso 1 1 calc R . .
O6 O 0.66254(17) 0.38530(13) 0.15973(12) 0.0347(7) Uani 1 1 d . . .
H6 H 0.6387 0.4239 0.1597 0.052 Uiso 1 1 calc R . .
N1 N 1.03376(18) 0.19529(14) 0.53227(13) 0.0227(7) Uani 1 1 d . . .
H1 H 1.0476 0.2301 0.5018 0.027 Uiso 1 1 calc R . .
N2 N 1.09490(18) 0.22799(15) 0.40007(14) 0.0238(7) Uani 1 1 d . . .
H2 H 1.0426 0.2528 0.3923 0.029 Uiso 1 1 calc R . .
N3 N 1.04741(18) 0.39491(15) 0.36904(14) 0.0241(7) Uani 1 1 d . . .
H3 H 1.0086 0.3725 0.3690 0.029 Uiso 1 1 calc R . .
N4 N 0.99121(18) 0.36152(14) 0.50079(13) 0.0199(6) Uani 1 1 d . . .
H4 H 1.0357 0.3452 0.4850 0.024 Uiso 1 1 calc R . .
C1 C 1.0107(2) 0.19666(17) 0.58695(15) 0.0208(7) Uani 1 1 d . . .
C2 C 0.9948(2) 0.13245(18) 0.62261(17) 0.0274(8) Uani 1 1 d . . .
H2A H 0.9787 0.1174 0.6632 0.033 Uiso 1 1 calc R . .
C3 C 1.0072(2) 0.09268(18) 0.58674(18) 0.0288(9) Uani 1 1 d . . .
H3A H 0.9992 0.0469 0.5993 0.035 Uiso 1 1 calc R . .
C4 C 1.0325(2) 0.13209(17) 0.53135(16) 0.0219(8) Uani 1 1 d . . .
C5 C 1.0546(2) 0.11712(18) 0.47511(16) 0.0238(8) Uani 1 1 d . . .
C6 C 1.1187(2) 0.15836(18) 0.43967(16) 0.0236(8) Uani 1 1 d . . .
C7 C 1.2046(2) 0.1397(2) 0.43995(19) 0.0318(9) Uani 1 1 d . . .
H7 H 1.2389 0.0951 0.4632 0.038 Uiso 1 1 calc R . .
C8 C 1.2340(2) 0.1984(2) 0.39958(19) 0.0326(9) Uani 1 1 d . . .
H8 H 1.2912 0.1999 0.3913 0.039 Uiso 1 1 calc R . .
C9 C 1.1648(2) 0.25297(19) 0.37453(17) 0.0261(8) Uani 1 1 d . . .
C10 C 1.1585(2) 0.3269(2) 0.32628(18) 0.0294(9) Uani 1 1 d . . .
C11 C 1.1282(2) 0.38094(19) 0.35108(17) 0.0266(8) Uani 1 1 d . . .
C12 C 1.1685(3) 0.4271(3) 0.3584(2) 0.0494(12) Uani 1 1 d . . .
H12 H 1.2251 0.4303 0.3496 0.059 Uiso 1 1 calc R . .
C13 C 1.1106(3) 0.4691(2) 0.3816(2) 0.0428(11) Uani 1 1 d . . .
H13 H 1.1219 0.5046 0.3915 0.051 Uiso 1 1 calc R . .
C14 C 1.0354(2) 0.44890(17) 0.38723(15) 0.0213(7) Uani 1 1 d . . .
C15 C 0.9503(2) 0.47574(17) 0.40668(15) 0.0203(7) Uani 1 1 d . . .
C16 C 0.9367(2) 0.42506(16) 0.47139(15) 0.0192(7) Uani 1 1 d . . .
C17 C 0.8765(2) 0.43121(18) 0.51098(16) 0.0236(8) Uani 1 1 d . . .
H17 H 0.8304 0.4698 0.5034 0.028 Uiso 1 1 calc R . .
C18 C 0.8952(2) 0.36929(18) 0.56572(16) 0.0232(8) Uani 1 1 d . . .
H18 H 0.8636 0.3595 0.6008 0.028 Uiso 1 1 calc R . .
C19 C 0.9666(2) 0.32658(17) 0.55873(15) 0.0197(7) Uani 1 1 d . . .
C20 C 1.0173(2) 0.25666(17) 0.60346(16) 0.0223(8) Uani 1 1 d . . .
C21 C 1.0958(2) 0.03850(18) 0.49802(19) 0.0305(9) Uani 1 1 d . . .
H21A H 1.1083 0.0266 0.4633 0.046 Uiso 1 1 calc R . .
H21B H 1.0568 0.0115 0.5231 0.046 Uiso 1 1 calc R . .
H21C H 1.1482 0.0277 0.5221 0.046 Uiso 1 1 calc R . .
C22 C 1.2467(3) 0.3335(2) 0.3020(2) 0.0421(11) Uani 1 1 d . . .
H22A H 1.2432 0.3805 0.2707 0.063 Uiso 1 1 calc R . .
H22B H 1.2664 0.2996 0.2846 0.063 Uiso 1 1 calc R . .
H22C H 1.2863 0.3246 0.3353 0.063 Uiso 1 1 calc R . .
C23 C 1.0982(3) 0.3409(2) 0.2726(2) 0.0419(11) Uani 1 1 d . . .
H23A H 1.0413 0.3385 0.2864 0.063 Uiso 1 1 calc R . .
H23B H 1.1181 0.3059 0.2564 0.063 Uiso 1 1 calc R . .
H23C H 1.0971 0.3872 0.2407 0.063 Uiso 1 1 calc R . .
C24 C 0.9499(2) 0.54691(17) 0.40850(17) 0.0267(8) Uani 1 1 d . . .
H24A H 0.9962 0.5410 0.4362 0.040 Uiso 1 1 calc R . .
H24B H 0.8960 0.5639 0.4227 0.040 Uiso 1 1 calc R . .
H24C H 0.9571 0.5805 0.3678 0.040 Uiso 1 1 calc R . .
C25 C 1.1116(2) 0.2589(2) 0.60493(18) 0.0315(9) Uani 1 1 d . . .
H25A H 1.1325 0.2689 0.5645 0.047 Uiso 1 1 calc R . .
H25B H 1.1442 0.2139 0.6337 0.047 Uiso 1 1 calc R . .
H25C H 1.1177 0.2953 0.6175 0.047 Uiso 1 1 calc R . .
C26 C 0.9855(3) 0.2420(2) 0.66771(17) 0.0339(9) Uani 1 1 d . . .
H26A H 0.9911 0.2794 0.6791 0.051 Uiso 1 1 calc R . .
H26B H 1.0192 0.1977 0.6968 0.051 Uiso 1 1 calc R . .
H26C H 0.9261 0.2396 0.6678 0.051 Uiso 1 1 calc R . .
C27 C 0.9752(2) 0.13286(17) 0.43390(16) 0.0218(8) Uani 1 1 d . . .
C28 C 0.9851(2) 0.13748(19) 0.37433(17) 0.0267(8) Uani 1 1 d . . .
H28 H 1.0401 0.1328 0.3598 0.032 Uiso 1 1 calc R . .
C29 C 0.9158(2) 0.14883(19) 0.33634(17) 0.0279(8) Uani 1 1 d . . .
H29 H 0.9240 0.1512 0.2966 0.033 Uiso 1 1 calc R . .
C30 C 0.8344(2) 0.15672(17) 0.35659(15) 0.0214(8) Uani 1 1 d . . .
C31 C 0.8233(2) 0.15148(17) 0.41539(16) 0.0215(7) Uani 1 1 d . . .
H31 H 0.7683 0.1562 0.4299 0.026 Uiso 1 1 calc R . .
C32 C 0.8941(2) 0.13914(17) 0.45318(16) 0.0223(8) Uani 1 1 d . . .
H32 H 0.8859 0.1350 0.4934 0.027 Uiso 1 1 calc R . .
C33 C 0.6854(2) 0.17249(19) 0.33478(16) 0.0267(8) Uani 1 1 d . . .
H33A H 0.6657 0.2137 0.3439 0.032 Uiso 1 1 calc R . .
H33B H 0.6840 0.1305 0.3720 0.032 Uiso 1 1 calc R . .
C34 C 0.6288(2) 0.17652(18) 0.28485(16) 0.0256(8) Uani 1 1 d . . .
H34A H 0.6560 0.1419 0.2691 0.031 Uiso 1 1 calc R . .
H34B H 0.5746 0.1656 0.3011 0.031 Uiso 1 1 calc R . .
C35 C 0.5968(2) 0.24672(17) 0.17907(16) 0.0230(8) Uani 1 1 d . . .
C36 C 0.6607(2) 0.25510(18) 0.13757(16) 0.0257(8) Uani 1 1 d . . .
C37 C 0.6421(3) 0.25886(19) 0.08022(17) 0.0311(9) Uani 1 1 d . . .
H37 H 0.6836 0.2660 0.0511 0.037 Uiso 1 1 calc R . .
C38 C 0.5637(3) 0.2523(2) 0.06525(18) 0.0346(10) Uani 1 1 d . . .
H38 H 0.5533 0.2519 0.0271 0.041 Uiso 1 1 calc R . .
C39 C 0.5001(3) 0.24616(18) 0.10655(17) 0.0290(9) Uani 1 1 d . . .
H39 H 0.4461 0.2432 0.0957 0.035 Uiso 1 1 calc R . .
C40 C 0.5156(2) 0.24436(17) 0.16366(17) 0.0252(8) Uani 1 1 d . . .
C41 C 0.7465(2) 0.26441(19) 0.15257(18) 0.0294(9) Uani 1 1 d . . .
H41A H 0.7485 0.2603 0.1947 0.035 Uiso 1 1 calc R . .
H41B H 0.7915 0.2268 0.1500 0.035 Uiso 1 1 calc R . .
C42 C 0.7633(2) 0.33457(19) 0.10982(17) 0.0273(8) Uani 1 1 d . . .
C43 C 0.7185(2) 0.39506(19) 0.11459(16) 0.0261(8) Uani 1 1 d . . .
C44 C 0.7297(2) 0.46173(19) 0.07448(17) 0.0259(8) Uani 1 1 d . . .
C45 C 0.7894(3) 0.4644(2) 0.03114(18) 0.0336(9) Uani 1 1 d . . .
H45 H 0.7988 0.5083 0.0044 0.040 Uiso 1 1 calc R . .
C46 C 0.8353(3) 0.4054(2) 0.02592(19) 0.0399(10) Uani 1 1 d . . .
H46 H 0.8758 0.4086 -0.0037 0.048 Uiso 1 1 calc R . .
C47 C 0.8207(2) 0.3402(2) 0.06556(18) 0.0347(9) Uani 1 1 d . . .
H47 H 0.8509 0.2995 0.0617 0.042 Uiso 1 1 calc R . .
C48 C 0.6793(2) 0.52819(19) 0.07770(18) 0.0295(9) Uani 1 1 d . . .
H48A H 0.7023 0.5677 0.0497 0.035 Uiso 1 1 calc R . .
H48B H 0.6871 0.5248 0.1192 0.035 Uiso 1 1 calc R . .
C49 C 0.5852(2) 0.54330(18) 0.06159(16) 0.0256(8) Uani 1 1 d . . .
C50 C 0.5271(2) 0.52725(17) 0.10645(16) 0.0243(8) Uani 1 1 d . . .
C51 C 0.4418(2) 0.53331(18) 0.09440(17) 0.0258(8) Uani 1 1 d . . .
C52 C 0.4138(2) 0.5617(2) 0.03278(18) 0.0311(9) Uani 1 1 d . . .
H52 H 0.3560 0.5675 0.0224 0.037 Uiso 1 1 calc R . .
C53 C 0.4692(3) 0.5815(2) -0.01328(19) 0.0347(10) Uani 1 1 d . . .
H53 H 0.4483 0.6022 -0.0544 0.042 Uiso 1 1 calc R . .
C54 C 0.5542(3) 0.57110(19) 0.00064(17) 0.0319(9) Uani 1 1 d . . .
H54 H 0.5919 0.5827 -0.0309 0.038 Uiso 1 1 calc R . .
C55 C 0.3821(2) 0.5086(2) 0.14508(17) 0.0292(9) Uani 1 1 d . . .
H55A H 0.3321 0.5470 0.1387 0.035 Uiso 1 1 calc R . .
H55B H 0.4112 0.4971 0.1844 0.035 Uiso 1 1 calc R . .
C56 C 0.3527(2) 0.44487(19) 0.14798(16) 0.0266(8) Uani 1 1 d . . .
C57 C 0.4061(2) 0.37855(19) 0.17463(15) 0.0246(8) Uani 1 1 d . . .
C58 C 0.3822(2) 0.31894(19) 0.17687(17) 0.0275(8) Uani 1 1 d . . .
C59 C 0.3024(2) 0.3272(2) 0.15217(19) 0.0343(9) Uani 1 1 d . . .
H59 H 0.2851 0.2876 0.1534 0.041 Uiso 1 1 calc R . .
C60 C 0.2472(3) 0.3925(2) 0.1257(2) 0.0395(10) Uani 1 1 d . . .
H60 H 0.1932 0.3975 0.1086 0.047 Uiso 1 1 calc R . .
C61 C 0.2732(2) 0.4508(2) 0.12467(19) 0.0352(10) Uani 1 1 d . . .
H61 H 0.2355 0.4951 0.1077 0.042 Uiso 1 1 calc R . .
C62 C 0.4420(2) 0.24768(19) 0.20379(17) 0.0282(8) Uani 1 1 d . . .
H62A H 0.4112 0.2117 0.2077 0.034 Uiso 1 1 calc R . .
H62B H 0.4638 0.2382 0.2447 0.034 Uiso 1 1 calc R . .
C63 C 0.5483(2) 0.55856(19) 0.18689(17) 0.0279(8) Uani 1 1 d . . .
H63A H 0.4889 0.5719 0.1959 0.033 Uiso 1 1 calc R . .
H63B H 0.5629 0.5996 0.1542 0.033 Uiso 1 1 calc R . .
C64 C 0.6051(2) 0.5352(2) 0.24262(17) 0.0268(8) Uani 1 1 d . . .
H64A H 0.5854 0.5651 0.2644 0.032 Uiso 1 1 calc R . .
H64B H 0.6043 0.4868 0.2701 0.032 Uiso 1 1 calc R . .
C65 C 0.7496(2) 0.52255(17) 0.27035(15) 0.0210(7) Uani 1 1 d . . .
C66 C 0.7345(2) 0.49568(17) 0.33124(15) 0.0212(7) Uani 1 1 d . . .
H66 H 0.6800 0.4885 0.3434 0.025 Uiso 1 1 calc R . .
C67 C 0.7988(2) 0.47899(17) 0.37510(15) 0.0203(7) Uani 1 1 d . . .
H67 H 0.7869 0.4608 0.4166 0.024 Uiso 1 1 calc R . .
C68 C 0.8796(2) 0.48819(16) 0.35969(16) 0.0201(7) Uani 1 1 d . . .
C69 C 0.8936(2) 0.51576(18) 0.29747(16) 0.0235(8) Uani 1 1 d . . .
H69 H 0.9479 0.5232 0.2853 0.028 Uiso 1 1 calc R . .
C70 C 0.8296(2) 0.53263(19) 0.25282(17) 0.0271(8) Uani 1 1 d . . .
H70 H 0.8409 0.5507 0.2112 0.033 Uiso 1 1 calc R . .
O1K O 0.5537(2) 0.8162(2) 0.3575(2) 0.0382(10) Uani 0.68 1 d PDU A 1
O2K O 0.6859(3) 0.7820(2) 0.4007(2) 0.0268(10) Uani 0.68 1 d PDU A 1
C1K C 0.6660(4) 0.8552(4) 0.2958(3) 0.0329(16) Uani 0.68 1 d PDU A 1
H1K1 H 0.6780 0.8269 0.2724 0.049 Uiso 0.68 1 calc PR A 1
H1K2 H 0.7184 0.8655 0.3047 0.049 Uiso 0.68 1 calc PR A 1
H1K3 H 0.6256 0.8988 0.2722 0.049 Uiso 0.68 1 calc PR A 1
C2K C 0.6292(4) 0.8162(3) 0.3542(3) 0.0281(12) Uani 0.68 1 d PDU A 1
C3K C 0.6541(4) 0.7441(3) 0.4592(3) 0.0307(15) Uani 0.68 1 d PDU A 1
H3K1 H 0.6301 0.7067 0.4575 0.037 Uiso 0.68 1 calc PR A 1
H3K2 H 0.6092 0.7759 0.4696 0.037 Uiso 0.68 1 calc PR A 1
C4K C 0.7265(5) 0.7137(4) 0.5060(3) 0.0489(18) Uani 0.68 1 d PDU A 1
H4K1 H 0.7688 0.6798 0.4969 0.073 Uiso 0.68 1 calc PR A 1
H4K2 H 0.7060 0.6905 0.5461 0.073 Uiso 0.68 1 calc PR A 1
H4K3 H 0.7520 0.7507 0.5056 0.073 Uiso 0.68 1 calc PR A 1
O1FC O 0.5556(4) 0.7784(4) 0.4159(4) 0.039(2) Uani 0.32 1 d PDU B 2
O2FC O 0.6783(4) 0.7981(4) 0.3777(3) 0.0320(16) Uani 0.32 1 d PDU B 2
C1FC C 0.6830(8) 0.7315(7) 0.4831(4) 0.036(3) Uani 0.32 1 d PDU B 2
H1F1 H 0.6456 0.7261 0.5165 0.054 Uiso 0.32 1 calc PR B 2
H1F2 H 0.7245 0.7570 0.4856 0.054 Uiso 0.32 1 calc PR B 2
H1F3 H 0.7124 0.6856 0.4858 0.054 Uiso 0.32 1 calc PR B 2
C2FC C 0.6319(5) 0.7711(6) 0.4239(4) 0.030(2) Uani 0.32 1 d PDU B 2
C3FC C 0.6324(6) 0.8370(6) 0.3181(4) 0.032(2) Uani 0.32 1 d PDU B 2
H3Fa H 0.5865 0.8750 0.3191 0.038 Uiso 0.32 1 calc PR B 2
H3Fb H 0.6071 0.8059 0.3069 0.038 Uiso 0.32 1 calc PR B 2
C4FC C 0.6937(8) 0.8664(7) 0.2726(5) 0.045(3) Uani 0.32 1 d PDU B 2
H4F1 H 0.7086 0.9048 0.2784 0.068 Uiso 0.32 1 calc PR B 2
H4F2 H 0.6679 0.8834 0.2316 0.068 Uiso 0.32 1 calc PR B 2
H4F3 H 0.7447 0.8301 0.2780 0.068 Uiso 0.32 1 calc PR B 2
O1F O 0.4249(4) 0.7160(4) 0.1782(3) 0.136(2) Uani 1 1 d U . .
O2F O 0.3001(4) 0.6880(4) 0.1846(3) 0.124(2) Uani 1 1 d U . .
C1F C 0.3445(7) 0.7396(6) 0.0878(4) 0.146(4) Uani 1 1 d U . .
H1F4 H 0.3650 0.7820 0.0662 0.219 Uiso 1 1 calc R . .
H1F5 H 0.2838 0.7491 0.0782 0.219 Uiso 1 1 calc R . .
H1F6 H 0.3742 0.7034 0.0752 0.219 Uiso 1 1 calc R . .
C2F C 0.3604(6) 0.7157(4) 0.1538(4) 0.097(2) Uani 1 1 d U . .
C3F C 0.3131(7) 0.6567(6) 0.2518(4) 0.129(3) Uani 1 1 d U . .
H3F1 H 0.3690 0.6241 0.2645 0.155 Uiso 1 1 calc R . .
H3F2 H 0.3111 0.6935 0.2663 0.155 Uiso 1 1 calc R . .
C4F C 0.2458(8) 0.6193(6) 0.2780(4) 0.154(4) Uani 1 1 d U . .
H4F4 H 0.1907 0.6518 0.2649 0.231 Uiso 1 1 calc R . .
H4F5 H 0.2531 0.5991 0.3223 0.231 Uiso 1 1 calc R . .
H4F6 H 0.2491 0.5823 0.2642 0.231 Uiso 1 1 calc R . .
O7 O 0.75865(16) 0.72437(13) 0.22248(11) 0.0277(6) Uani 1 1 d . . .
O8 O 0.88484(16) 0.81217(12) 0.16697(11) 0.0262(6) Uani 1 1 d . . .
O9 O 0.83918(15) 1.00462(12) 0.23923(11) 0.0241(5) Uani 1 1 d . . .
O10 O 0.69490(15) 1.00597(13) 0.31619(11) 0.0266(6) Uani 1 1 d . . .
O11 O 0.77192(19) 0.93379(14) 0.16144(13) 0.0392(7) Uani 1 1 d . . .
H11 H 0.7951 0.8954 0.1609 0.059 Uiso 1 1 calc R . .
O12 O 0.96404(15) 0.90951(12) 0.20398(12) 0.0279(6) Uani 1 1 d . . .
H12A H 0.9341 0.9402 0.2134 0.042 Uiso 1 1 calc R . .
N5 N 0.43125(18) 0.72582(15) 0.37179(13) 0.0223(6) Uani 1 1 d . . .
H5A H 0.4698 0.7504 0.3645 0.027 Uiso 1 1 calc R . .
N6 N 0.38700(18) 0.86193(15) 0.40770(13) 0.0233(7) Uani 1 1 d . . .
H6A H 0.4376 0.8433 0.4004 0.028 Uiso 1 1 calc R . .
N7 N 0.47196(19) 0.77162(14) 0.53635(13) 0.0220(6) Uani 1 1 d . . .
H7A H 0.4511 0.7658 0.5063 0.026 Uiso 1 1 calc R . .
N8 N 0.51267(18) 0.63449(14) 0.50464(12) 0.0194(6) Uani 1 1 d . . .
H8A H 0.4643 0.6643 0.4895 0.023 Uiso 1 1 calc R . .
C71 C 0.4484(2) 0.65353(17) 0.39380(15) 0.0212(7) Uani 1 1 d . . .
C72 C 0.3715(3) 0.6357(2) 0.4001(2) 0.0402(11) Uani 1 1 d . . .
H72 H 0.3625 0.5900 0.4146 0.048 Uiso 1 1 calc R . .
C73 C 0.3083(3) 0.6980(2) 0.3810(2) 0.0436(11) Uani 1 1 d . . .
H73 H 0.2492 0.7011 0.3806 0.052 Uiso 1 1 calc R . .
C74 C 0.3462(2) 0.75297(19) 0.36306(16) 0.0249(8) Uani 1 1 d . . .
C75 C 0.3089(2) 0.83150(19) 0.33609(17) 0.0281(8) Uani 1 1 d . . .
C76 C 0.3118(2) 0.86135(18) 0.38262(17) 0.0245(8) Uani 1 1 d . . .
C77 C 0.2482(2) 0.8934(2) 0.40714(18) 0.0302(9) Uani 1 1 d . . .
H77 H 0.1895 0.8999 0.3993 0.036 Uiso 1 1 calc R . .
C78 C 0.2852(2) 0.91538(19) 0.44639(18) 0.0296(9) Uani 1 1 d . . .
H78 H 0.2553 0.9392 0.4689 0.036 Uiso 1 1 calc R . .
C79 C 0.3710(2) 0.89619(17) 0.44602(17) 0.0234(8) Uani 1 1 d . . .
C80 C 0.4420(2) 0.90388(17) 0.48014(17) 0.0243(8) Uani 1 1 d . . .
C81 C 0.4750(2) 0.83564(17) 0.53542(16) 0.0216(7) Uani 1 1 d . . .
C82 C 0.5121(2) 0.82187(19) 0.59091(17) 0.0287(8) Uani 1 1 d . . .
H82 H 0.5227 0.8554 0.6038 0.034 Uiso 1 1 calc R . .
C83 C 0.5319(2) 0.74813(19) 0.62545(17) 0.0250(8) Uani 1 1 d . . .
H83 H 0.5581 0.7242 0.6652 0.030 Uiso 1 1 calc R . .
C84 C 0.5062(2) 0.71838(17) 0.59100(15) 0.0210(7) Uani 1 1 d . . .
C85 C 0.5025(2) 0.64268(17) 0.60702(15) 0.0211(7) Uani 1 1 d . . .
C86 C 0.5481(2) 0.61538(17) 0.56220(15) 0.0185(7) Uani 1 1 d . . .
C87 C 0.6227(2) 0.56810(17) 0.56856(15) 0.0210(7) Uani 1 1 d . . .
H87 H 0.6609 0.5456 0.6033 0.025 Uiso 1 1 calc R . .
C88 C 0.6324(2) 0.55875(17) 0.51376(15) 0.0211(7) Uani 1 1 d . . .
H88 H 0.6787 0.5288 0.5057 0.025 Uiso 1 1 calc R . .
C89 C 0.5640(2) 0.60009(16) 0.47432(15) 0.0183(7) Uani 1 1 d . . .
C90 C 0.5373(2) 0.60978(17) 0.41086(15) 0.0198(7) Uani 1 1 d . . .
C91 C 0.5391(2) 0.53700(18) 0.41285(16) 0.0255(8) Uani 1 1 d . . .
H91A H 0.4994 0.5156 0.4418 0.038 Uiso 1 1 calc R . .
H91B H 0.5961 0.5077 0.4254 0.038 Uiso 1 1 calc R . .
H91C H 0.5228 0.5418 0.3725 0.038 Uiso 1 1 calc R . .
C92 C 0.4091(2) 0.63895(19) 0.60666(18) 0.0298(9) Uani 1 1 d . . .
H92A H 0.3803 0.6727 0.5677 0.045 Uiso 1 1 calc R . .
H92B H 0.3820 0.6496 0.6395 0.045 Uiso 1 1 calc R . .
H92C H 0.4055 0.5921 0.6126 0.045 Uiso 1 1 calc R . .
C93 C 0.5453(3) 0.59614(19) 0.67074(16) 0.0302(9) Uani 1 1 d . . .
H93A H 0.5463 0.5475 0.6801 0.045 Uiso 1 1 calc R . .
H93B H 0.5135 0.6096 0.7007 0.045 Uiso 1 1 calc R . .
H93C H 0.6032 0.6018 0.6719 0.045 Uiso 1 1 calc R . .
C94 C 0.4063(2) 0.96088(18) 0.50380(18) 0.0295(9) Uani 1 1 d . . .
H94A H 0.3869 1.0057 0.4693 0.044 Uiso 1 1 calc R . .
H94B H 0.4507 0.9641 0.5281 0.044 Uiso 1 1 calc R . .
H94C H 0.3589 0.9487 0.5288 0.044 Uiso 1 1 calc R . .
C95 C 0.2158(2) 0.8442(2) 0.3150(2) 0.0412(11) Uani 1 1 d . . .
H95A H 0.1843 0.8213 0.3498 0.062 Uiso 1 1 calc R . .
H95B H 0.2131 0.8251 0.2850 0.062 Uiso 1 1 calc R . .
H95C H 0.1908 0.8942 0.2968 0.062 Uiso 1 1 calc R . .
C96 C 0.3571(3) 0.8687(2) 0.28018(19) 0.0383(10) Uani 1 1 d . . .
H96A H 0.3290 0.9180 0.2607 0.057 Uiso 1 1 calc R . .
H96B H 0.3573 0.8476 0.2513 0.057 Uiso 1 1 calc R . .
H96C H 0.4153 0.8639 0.2932 0.057 Uiso 1 1 calc R . .
C97 C 0.5981(2) 0.64356(16) 0.36182(14) 0.0182(7) Uani 1 1 d . . .
C98 C 0.6817(2) 0.63933(17) 0.37571(15) 0.0210(7) Uani 1 1 d . . .
H98 H 0.7021 0.6185 0.4170 0.025 Uiso 1 1 calc R . .
C99 C 0.7372(2) 0.66504(17) 0.33030(16) 0.0217(8) Uani 1 1 d . . .
H99 H 0.7943 0.6609 0.3412 0.026 Uiso 1 1 calc R . .
C100 C 0.7089(2) 0.69631(17) 0.26987(15) 0.0205(7) Uani 1 1 d . . .
C101 C 0.6251(2) 0.70174(19) 0.25437(16) 0.0254(8) Uani 1 1 d . . .
H101 H 0.6050 0.7235 0.2130 0.031 Uiso 1 1 calc R . .
C102 C 0.5707(2) 0.67526(18) 0.29955(16) 0.0238(8) Uani 1 1 d . . .
H102 H 0.5141 0.6786 0.2883 0.029 Uiso 1 1 calc R . .
C103 C 0.8475(2) 0.70836(19) 0.23847(17) 0.0275(8) Uani 1 1 d . . .
H10A H 0.8693 0.6574 0.2581 0.033 Uiso 1 1 calc R . .
H10B H 0.8573 0.7281 0.2673 0.033 Uiso 1 1 calc R . .
C104 C 0.8926(3) 0.73939(18) 0.18096(18) 0.0312(9) Uani 1 1 d . . .
H10C H 0.9528 0.7150 0.1870 0.037 Uiso 1 1 calc R . .
H10D H 0.8668 0.7343 0.1471 0.037 Uiso 1 1 calc R . .
C105 C 0.9093(2) 0.84975(18) 0.10783(16) 0.0264(8) Uani 1 1 d . . .
C106 C 0.9926(2) 0.85753(19) 0.10022(17) 0.0286(9) Uani 1 1 d . . .
C107 C 1.0124(3) 0.8991(2) 0.04147(18) 0.0365(10) Uani 1 1 d . . .
H107 H 1.0683 0.9055 0.0347 0.044 Uiso 1 1 calc R . .
C108 C 0.9523(3) 0.9306(2) -0.00639(19) 0.0432(11) Uani 1 1 d . . .
H108 H 0.9673 0.9580 -0.0456 0.052 Uiso 1 1 calc R . .
C109 C 0.8696(3) 0.9223(2) 0.00274(18) 0.0386(10) Uani 1 1 d . . .
H109 H 0.8286 0.9442 -0.0304 0.046 Uiso 1 1 calc R . .
C110 C 0.8463(3) 0.88163(19) 0.06085(17) 0.0308(9) Uani 1 1 d . . .
C111 C 0.7540(3) 0.8779(2) 0.07153(19) 0.0339(9) Uani 1 1 d . . .
H11A H 0.7314 0.8665 0.0404 0.041 Uiso 1 1 calc R . .
H11B H 0.7506 0.8404 0.1117 0.041 Uiso 1 1 calc R . .
C112 C 0.7006(3) 0.9460(2) 0.06893(18) 0.0337(9) Uani 1 1 d . . .
C113 C 0.7149(2) 0.9708(2) 0.11281(18) 0.0302(9) Uani 1 1 d . . .
C114 C 0.6702(2) 1.0361(2) 0.10798(18) 0.0327(9) Uani 1 1 d . . .
C115 C 0.6078(3) 1.0751(2) 0.0612(2) 0.0443(11) Uani 1 1 d . . .
H115 H 0.5764 1.1190 0.0582 0.053 Uiso 1 1 calc R . .
C116 C 0.5908(3) 1.0511(3) 0.0190(2) 0.0522(13) Uani 1 1 d . . .
H116 H 0.5473 1.0776 -0.0121 0.063 Uiso 1 1 calc R . .
C117 C 0.6383(3) 0.9875(2) 0.0229(2) 0.0462(11) Uani 1 1 d . . .
H117 H 0.6279 0.9718 -0.0069 0.055 Uiso 1 1 calc R . .
C118 C 0.6946(2) 1.0634(2) 0.15297(19) 0.0324(9) Uani 1 1 d . . .
H11C H 0.6505 1.1041 0.1507 0.039 Uiso 1 1 calc R . .
H11D H 0.6987 1.0269 0.1947 0.039 Uiso 1 1 calc R . .
C119 C 0.7790(2) 1.08397(18) 0.13836(17) 0.0267(8) Uani 1 1 d . . .
C120 C 0.8479(2) 1.05556(17) 0.18140(16) 0.0250(8) Uani 1 1 d . . .
C121 C 0.9278(2) 1.07181(18) 0.16738(17) 0.0255(8) Uani 1 1 d . . .
C122 C 0.9357(3) 1.1219(2) 0.10950(18) 0.0333(9) Uani 1 1 d . . .
H122 H 0.9877 1.1358 0.0997 0.040 Uiso 1 1 calc R . .
C123 C 0.8687(3) 1.1512(2) 0.06650(19) 0.0367(10) Uani 1 1 d . . .
H123 H 0.8749 1.1850 0.0274 0.044 Uiso 1 1 calc R . .
C124 C 0.7919(3) 1.1312(2) 0.08030(19) 0.0350(10) Uani 1 1 d . . .
H124 H 0.7475 1.1501 0.0497 0.042 Uiso 1 1 calc R . .
C125 C 1.0056(2) 1.0322(2) 0.21031(17) 0.0284(8) Uani 1 1 d . . .
H12B H 0.9881 1.0051 0.2510 0.034 Uiso 1 1 calc R . .
H12C H 1.0356 1.0656 0.2138 0.034 Uiso 1 1 calc R . .
C126 C 1.0652(2) 0.98344(19) 0.18845(16) 0.0272(8) Uani 1 1 d . . .
C127 C 1.0399(2) 0.92694(18) 0.18496(16) 0.0249(8) Uani 1 1 d . . .
C128 C 1.0916(2) 0.88369(19) 0.16131(17) 0.0299(9) Uani 1 1 d . . .
C129 C 1.1711(3) 0.8973(2) 0.14293(19) 0.0362(10) Uani 1 1 d . . .
H129 H 1.2074 0.8684 0.1272 0.043 Uiso 1 1 calc R . .
C130 C 1.1977(3) 0.9516(2) 0.14713(19) 0.0383(10) Uani 1 1 d . . .
H130 H 1.2520 0.9593 0.1352 0.046 Uiso 1 1 calc R . .
C131 C 1.1445(2) 0.9947(2) 0.16890(18) 0.0337(9) Uani 1 1 d . . .
H131 H 1.1622 1.0328 0.1706 0.040 Uiso 1 1 calc R . .
C132 C 1.0592(2) 0.8272(2) 0.15307(18) 0.0330(9) Uani 1 1 d . . .
H13A H 1.0344 0.8003 0.1908 0.040 Uiso 1 1 calc R . .
H13B H 1.1071 0.7950 0.1456 0.040 Uiso 1 1 calc R . .
C133 C 0.8293(2) 1.03040(19) 0.28627(16) 0.0270(8) Uani 1 1 d . . .
H13C H 0.7977 1.0795 0.2691 0.032 Uiso 1 1 calc R . .
H13D H 0.8855 1.0281 0.3023 0.032 Uiso 1 1 calc R . .
C134 C 0.7823(2) 0.9873(2) 0.33682(17) 0.0272(8) Uani 1 1 d . . .
H13E H 0.8057 0.9373 0.3476 0.033 Uiso 1 1 calc R . .
H13F H 0.7881 0.9964 0.3732 0.033 Uiso 1 1 calc R . .
C135 C 0.6384(2) 0.97887(17) 0.35845(16) 0.0223(8) Uani 1 1 d . . .
C136 C 0.5533(2) 1.00357(18) 0.33826(17) 0.0267(8) Uani 1 1 d . . .
H136 H 0.5374 1.0373 0.2980 0.032 Uiso 1 1 calc R . .
C137 C 0.4916(2) 0.97868(19) 0.37724(18) 0.0281(8) Uani 1 1 d . . .
H137 H 0.4339 0.9963 0.3631 0.034 Uiso 1 1 calc R . .
C138 C 0.5126(2) 0.92804(17) 0.43707(16) 0.0211(7) Uani 1 1 d . . .
C139 C 0.5980(2) 0.90460(17) 0.45643(16) 0.0211(7) Uani 1 1 d . . .
H139 H 0.6140 0.8712 0.4967 0.025 Uiso 1 1 calc R . .
C140 C 0.6611(2) 0.92935(17) 0.41764(16) 0.0230(8) Uani 1 1 d . . .
H140 H 0.7188 0.9124 0.4318 0.028 Uiso 1 1 calc R . .
O1A O 0.4136(6) 1.0873(5) 0.1903(4) 0.118(3) Uani 0.62 1 d PDU C 1
O2A O 0.4102(7) 1.0296(4) 0.1334(4) 0.087(2) Uani 0.62 1 d PDU C 1
C1A C 0.3190(10) 1.1403(7) 0.1049(7) 0.104(5) Uani 0.62 1 d PDU C 1
H1A1 H 0.2686 1.1250 0.0999 0.156 Uiso 0.62 1 calc PR C 1
H1A2 H 0.3442 1.1587 0.0658 0.156 Uiso 0.62 1 calc PR C 1
H1A3 H 0.3032 1.1767 0.1200 0.156 Uiso 0.62 1 calc PR C 1
C2A C 0.3755(9) 1.0860(6) 0.1449(6) 0.091(3) Uani 0.62 1 d PDU C 1
C3A C 0.4789(9) 0.9755(6) 0.1763(6) 0.075(2) Uani 0.62 1 d PDU C 1
H3A1 H 0.4614 0.9572 0.2184 0.090 Uiso 0.62 1 calc PR C 1
H3A2 H 0.5311 0.9923 0.1748 0.090 Uiso 0.62 1 calc PR C 1
C4A C 0.4888(11) 0.9190(6) 0.1468(7) 0.098(4) Uani 0.62 1 d PDU C 1
H4A1 H 0.4348 0.9060 0.1470 0.148 Uiso 0.62 1 calc PR C 1
H4A2 H 0.5321 0.8776 0.1707 0.148 Uiso 0.62 1 calc PR C 1
H4A3 H 0.5054 0.9394 0.1051 0.148 Uiso 0.62 1 calc PR C 1
O1FD O 0.5020(9) 0.9750(7) 0.2150(6) 0.108(4) Uani 0.38 1 d PDU D 2
O2FD O 0.4105(11) 1.0173(7) 0.1368(7) 0.086(3) Uani 0.38 1 d PDU D 2
C1FD C 0.5078(16) 0.9091(8) 0.1591(10) 0.083(5) Uani 0.38 1 d PDU D 2
H1F7 H 0.5560 0.8798 0.1878 0.124 Uiso 0.38 1 calc PR D 2
H1F8 H 0.5259 0.9222 0.1176 0.124 Uiso 0.38 1 calc PR D 2
H1F9 H 0.4634 0.8835 0.1648 0.124 Uiso 0.38 1 calc PR D 2
C2FD C 0.4780(14) 0.9664(8) 0.1687(8) 0.075(3) Uani 0.38 1 d PDU D 2
C3FD C 0.3919(13) 1.0806(9) 0.1505(11) 0.090(3) Uani 0.38 1 d PDU D 2
H3F3 H 0.4392 1.1043 0.1423 0.108 Uiso 0.38 1 calc PR D 2
H3F4 H 0.3745 1.0705 0.1922 0.108 Uiso 0.38 1 calc PR D 2
C4FD C 0.3128(15) 1.1225(11) 0.0993(13) 0.097(6) Uani 0.38 1 d PDU D 2
H4F7 H 0.3341 1.1485 0.0603 0.145 Uiso 0.38 1 calc PR D 2
H4F8 H 0.2729 1.1548 0.1118 0.145 Uiso 0.38 1 calc PR D 2
H4F9 H 0.2840 1.0892 0.0952 0.145 Uiso 0.38 1 calc PR D 2
O1FA O 0.9215(3) 0.3222(3) 0.3462(3) 0.0355(13) Uani 0.50 1 d PU E 1
O2FA O 0.7976(6) 0.3156(4) 0.3907(3) 0.0288(17) Uani 0.50 1 d PU E 1
C1FA C 0.7978(8) 0.3421(6) 0.2868(5) 0.037(3) Uani 0.50 1 d PU E 1
H1FX H 0.8317 0.3609 0.2522 0.055 Uiso 0.50 1 calc PR E 1
H1FY H 0.7453 0.3766 0.2828 0.055 Uiso 0.50 1 calc PR E 1
H1FZ H 0.7844 0.2998 0.2878 0.055 Uiso 0.50 1 calc PR E 1
C2FA C 0.8470(6) 0.3253(4) 0.3447(5) 0.0288(17) Uani 0.50 1 d PU E 1
C3FA C 0.8431(6) 0.2994(5) 0.4484(5) 0.0284(19) Uani 0.50 1 d PU E 1
H3F5 H 0.8649 0.3396 0.4458 0.034 Uiso 0.50 1 calc PR E 1
H3F6 H 0.8913 0.2590 0.4576 0.034 Uiso 0.50 1 calc PR E 1
C4FA C 0.7816(8) 0.2833(6) 0.4965(5) 0.049(3) Uani 0.50 1 d PU E 1
H4FX H 0.7355 0.3243 0.4878 0.073 Uiso 0.50 1 calc PR E 1
H4FY H 0.8102 0.2702 0.5359 0.073 Uiso 0.50 1 calc PR E 1
H4FZ H 0.7587 0.2447 0.4975 0.073 Uiso 0.50 1 calc PR E 1
O1FB O 0.9292(3) 0.3038(3) 0.4141(2) 0.0305(12) Uani 0.50 1 d PU F 2
O2FB O 0.8029(6) 0.3223(5) 0.3705(4) 0.0293(18) Uani 0.50 1 d PU F 2
C1FB C 0.8113(7) 0.2898(6) 0.4758(5) 0.033(2) Uani 0.50 1 d PU F 2
H1FA H 0.8529 0.2614 0.5099 0.050 Uiso 0.50 1 calc PR F 2
H1FB H 0.7683 0.2643 0.4765 0.050 Uiso 0.50 1 calc PR F 2
H1FC H 0.7846 0.3333 0.4790 0.050 Uiso 0.50 1 calc PR F 2
C2FB C 0.8535(6) 0.3052(4) 0.4190(4) 0.0245(17) Uani 0.50 1 d PU F 2
C3FB C 0.8416(6) 0.3377(4) 0.3131(5) 0.0276(18) Uani 0.50 1 d PU F 2
H3F7 H 0.8865 0.2974 0.3154 0.033 Uiso 0.50 1 calc PR F 2
H3F8 H 0.8672 0.3781 0.3028 0.033 Uiso 0.50 1 calc PR F 2
C4FB C 0.7751(8) 0.3531(6) 0.2667(5) 0.038(3) Uani 0.50 1 d PU F 2
H4FA H 0.7479 0.3138 0.2786 0.057 Uiso 0.50 1 calc PR F 2
H4FB H 0.8001 0.3608 0.2278 0.057 Uiso 0.50 1 calc PR F 2
H4FC H 0.7329 0.3948 0.2630 0.057 Uiso 0.50 1 calc PR F 2
O1G O 0.1366(7) 1.1731(6) 0.1628(5) 0.121(5) Uani 0.428(9) 1 d PDU G 1
O2G O 0.1199(9) 1.1815(7) 0.2501(5) 0.114(6) Uani 0.428(9) 1 d PDU G 1
C1G C 0.0252(12) 1.2603(10) 0.1662(10) 0.186(15) Uani 0.428(9) 1 d PDU G 1
H1G1 H 0.0440 1.3041 0.1497 0.279 Uiso 0.428(9) 1 d PR G 1
H1G2 H -0.0145 1.2605 0.1974 0.279 Uiso 0.428(9) 1 d PR G 1
H1G3 H -0.0026 1.2553 0.1336 0.279 Uiso 0.428(9) 1 d PR G 1
C2G C 0.0917(6) 1.2068(5) 0.1911(5) 0.057(4) Uani 0.428(9) 1 d PDU G 1
C3G C 0.2131(11) 1.1519(9) 0.2655(12) 0.171(11) Uani 0.428(9) 1 d PDU G 1
H3G1 H 0.2351 1.1647 0.2960 0.205 Uiso 0.428(9) 1 calc PR G 1
H3G2 H 0.2468 1.1640 0.2294 0.205 Uiso 0.428(9) 1 calc PR G 1
C4G C 0.2047(14) 1.0712(7) 0.2934(9) 0.089(6) Uani 0.428(9) 1 d PDU G 1
H4G1 H 0.1779 1.0602 0.3321 0.133 Uiso 0.428(9) 1 calc PR G 1
H4G2 H 0.2610 1.0405 0.2999 0.133 Uiso 0.428(9) 1 calc PR G 1
H4G3 H 0.1703 1.0644 0.2650 0.133 Uiso 0.428(9) 1 calc PR G 1
O1GA O 0.2492(9) 1.1584(8) 0.2151(8) 0.278(11) Uani 0.572(9) 1 d PDU G 2
O2GA O 0.1151(6) 1.1631(6) 0.2371(5) 0.101(4) Uani 0.572(9) 1 d PDU G 2
C1GA C 0.2236(12) 1.0825(9) 0.3104(6) 0.136(8) Uani 0.572(9) 1 d PDU G 2
H1G4 H 0.2100 1.0396 0.3130 0.204 Uiso 0.572(9) 1 calc PR G 2
H1G5 H 0.1949 1.0957 0.3415 0.204 Uiso 0.572(9) 1 calc PR G 2
H1G6 H 0.2847 1.0750 0.3169 0.204 Uiso 0.572(9) 1 calc PR G 2
C2GA C 0.1980(7) 1.1329(5) 0.2559(5) 0.102(5) Uani 0.572(9) 1 d PDU G 2
C3GA C 0.1051(10) 1.2234(11) 0.1752(8) 0.179(10) Uani 0.572(9) 1 d PDU G 2
H3G3 H 0.1199 1.2085 0.1419 0.215 Uiso 0.572(9) 1 calc PR G 2
H3G4 H 0.1356 1.2590 0.1730 0.215 Uiso 0.572(9) 1 calc PR G 2
C4GA C 0.0027(7) 1.2468(6) 0.1797(6) 0.066(3) Uani 0.572(9) 1 d PDU G 2
H4G4 H -0.0252 1.2144 0.1733 0.099 Uiso 0.572(9) 1 calc PR G 2
H4G5 H -0.0189 1.2938 0.1487 0.099 Uiso 0.572(9) 1 calc PR G 2
H4G6 H -0.0087 1.2462 0.2199 0.099 Uiso 0.572(9) 1 calc PR G 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
O1 C30 1.386(4) . ?
O1 C33 1.436(4) . ?
O2 C35 1.408(4) . ?
O2 C34 1.458(4) . ?
O3 C50 1.419(4) . ?
O3 C63 1.444(4) . ?
O4 C65 1.390(4) . ?
O4 C64 1.437(4) . ?
O5 C57 1.385(4) . ?
O5 H5 0.8400 . ?
O6 C43 1.377(4) . ?
O6 H6 0.8400 . ?
N1 C1 1.376(5) . ?
N1 C4 1.384(4) . ?
N1 H1 0.8800 . ?
N2 C9 1.386(5) . ?
N2 C6 1.390(5) . ?
N2 H2 0.8800 . ?
N3 C11 1.379(5) . ?
N3 C14 1.385(5) . ?
N3 H3 0.8800 . ?
N4 C16 1.376(4) . ?
N4 C19 1.390(4) . ?
N4 H4 0.8800 . ?
C1 C2 1.382(5) . ?
C1 C20 1.535(5) . ?
C2 C3 1.437(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.371(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.540(5) . ?
C5 C6 1.533(5) . ?
C5 C27 1.551(5) . ?
C5 C21 1.552(5) . ?
C6 C7 1.366(5) . ?
C7 C8 1.423(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.533(5) . ?
C10 C11 1.508(5) . ?
C10 C23 1.546(6) . ?
C10 C22 1.546(5) . ?
C11 C12 1.382(6) . ?
C12 C13 1.427(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.373(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.517(5) . ?
C15 C16 1.546(5) . ?
C15 C68 1.550(5) . ?
C15 C24 1.560(5) . ?
C16 C17 1.371(5) . ?
C17 C18 1.430(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.369(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.522(5) . ?
C20 C25 1.549(5) . ?
C20 C26 1.551(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
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 C32 1.381(5) . ?
C27 C28 1.413(5) . ?
C28 C29 1.397(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.396(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(5) . ?
C31 C32 1.407(5) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.510(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C40 1.404(5) . ?
C35 C36 1.410(5) . ?
C36 C37 1.400(5) . ?
C36 C41 1.531(5) . ?
C37 C38 1.392(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.404(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.400(5) . ?
C39 H39 0.9500 . ?
C40 C62 1.524(5) . ?
C41 C42 1.529(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C47 1.383(6) . ?
C42 C43 1.400(5) . ?
C43 C44 1.422(5) . ?
C44 C45 1.399(5) . ?
C44 C48 1.522(5) . ?
C45 C46 1.383(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.414(6) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.525(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.401(5) . ?
C49 C54 1.411(5) . ?
C50 C51 1.396(5) . ?
C51 C52 1.411(5) . ?
C51 C55 1.532(5) . ?
C52 C53 1.397(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.385(6) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.535(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C61 1.391(5) . ?
C56 C57 1.401(5) . ?
C57 C58 1.410(5) . ?
C58 C59 1.394(5) . ?
C58 C62 1.521(5) . ?
C59 C60 1.399(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.410(6) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.504(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.383(5) . ?
C65 C70 1.392(5) . ?
C66 C67 1.399(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.389(5) . ?
C67 H67 0.9500 . ?
C68 C69 1.408(5) . ?
C69 C70 1.407(5) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
O1K C2K 1.230(7) . ?
O2K C2K 1.326(7) . ?
O2K C3K 1.462(7) . ?
C1K C2K 1.504(8) . ?
C1K H1K1 0.9800 . ?
C1K H1K2 0.9800 . ?
C1K H1K3 0.9800 . ?
C3K C4K 1.500(9) . ?
C3K H3K1 0.9900 . ?
C3K H3K2 0.9900 . ?
C4K H4K1 0.9800 . ?
C4K H4K2 0.9800 . ?
C4K H4K3 0.9800 . ?
O1FC C2FC 1.229(9) . ?
O2FC C2FC 1.330(9) . ?
O2FC C3FC 1.470(10) . ?
C1FC C2FC 1.500(11) . ?
C1FC H1F1 0.9800 . ?
C1FC H1F2 0.9800 . ?
C1FC H1F3 0.9800 . ?
C3FC C4FC 1.498(12) . ?
C3FC H3Fa 0.9900 . ?
C3FC H3Fb 0.9900 . ?
C4FC H4F1 0.9800 . ?
C4FC H4F2 0.9800 . ?
C4FC H4F3 0.9800 . ?
O1F C2F 1.226(10) . ?
O2F C2F 1.313(9) . ?
O2F C3F 1.488(10) . ?
C1F C2F 1.480(11) . ?
C1F H1F4 0.9800 . ?
C1F H1F5 0.9800 . ?
C1F H1F6 0.9800 . ?
C3F C4F 1.478(12) . ?
C3F H3F1 0.9900 . ?
C3F H3F2 0.9900 . ?
C4F H4F4 0.9800 . ?
C4F H4F5 0.9800 . ?
C4F H4F6 0.9800 . ?
O7 C100 1.389(4) . ?
O7 C103 1.439(4) . ?
O8 C105 1.423(4) . ?
O8 C104 1.448(4) . ?
O9 C120 1.412(4) . ?
O9 C133 1.452(4) . ?
O10 C135 1.386(4) . ?
O10 C134 1.439(4) . ?
O11 C113 1.367(5) . ?
O11 H11 0.8400 . ?
O12 C127 1.380(4) . ?
O12 H12A 0.8400 . ?
N5 C74 1.367(5) . ?
N5 C71 1.397(4) . ?
N5 H5A 0.8800 . ?
N6 C76 1.392(5) . ?
N6 C79 1.395(5) . ?
N6 H6A 0.8800 . ?
N7 C84 1.384(4) . ?
N7 C81 1.391(4) . ?
N7 H7A 0.8800 . ?
N8 C89 1.387(4) . ?
N8 C86 1.390(4) . ?
N8 H8A 0.8800 . ?
C71 C72 1.377(5) . ?
C71 C90 1.509(5) . ?
C72 C73 1.414(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.369(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.534(5) . ?
C75 C76 1.520(5) . ?
C75 C95 1.546(5) . ?
C75 C96 1.553(5) . ?
C76 C77 1.372(5) . ?
C77 C78 1.427(6) . ?
C77 H77 0.9500 . ?
C78 C79 1.367(5) . ?
C78 H78 0.9500 . ?
C79 C80 1.523(5) . ?
C80 C81 1.533(5) . ?
C80 C138 1.555(5) . ?
C80 C94 1.560(5) . ?
C81 C82 1.384(5) . ?
C82 C83 1.434(5) . ?
C82 H82 0.9500 . ?
C83 C84 1.369(5) . ?
C83 H83 0.9500 . ?
C84 C85 1.539(5) . ?
C85 C86 1.535(5) . ?
C85 C92 1.543(5) . ?
C85 C93 1.543(5) . ?
C86 C87 1.371(5) . ?
C87 C88 1.423(5) . ?
C87 H87 0.9500 . ?
C88 C89 1.376(5) . ?
C88 H88 0.9500 . ?
C89 C90 1.531(5) . ?
C90 C91 1.553(5) . ?
C90 C97 1.566(5) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.390(5) . ?
C97 C102 1.419(5) . ?
C98 C99 1.410(5) . ?
C98 H98 0.9500 . ?
C99 C100 1.384(5) . ?
C99 H99 0.9500 . ?
C100 C101 1.394(5) . ?
C101 C102 1.398(5) . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
C103 C104 1.521(5) . ?
C103 H10A 0.9900 . ?
C103 H10B 0.9900 . ?
C104 H10C 0.9900 . ?
C104 H10D 0.9900 . ?
C105 C110 1.398(6) . ?
C105 C106 1.400(6) . ?
C106 C107 1.411(5) . ?
C106 C132 1.531(6) . ?
C107 C108 1.381(6) . ?
C107 H107 0.9500 . ?
C108 C109 1.396(7) . ?
C108 H108 0.9500 . ?
C109 C110 1.415(5) . ?
C109 H109 0.9500 . ?
C110 C111 1.530(6) . ?
C111 C112 1.516(6) . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?
C112 C117 1.391(6) . ?
C112 C113 1.421(6) . ?
C113 C114 1.399(5) . ?
C114 C115 1.397(6) . ?
C114 C118 1.538(6) . ?
C115 C116 1.384(7) . ?
C115 H115 0.9500 . ?
C116 C117 1.390(7) . ?
C116 H116 0.9500 . ?
C117 H117 0.9500 . ?
C118 C119 1.523(6) . ?
C118 H11C 0.9900 . ?
C118 H11D 0.9900 . ?
C119 C124 1.404(5) . ?
C119 C120 1.407(5) . ?
C120 C121 1.417(5) . ?
C121 C122 1.402(5) . ?
C121 C125 1.518(5) . ?
C122 C123 1.384(6) . ?
C122 H122 0.9500 . ?
C123 C124 1.397(6) . ?
C123 H123 0.9500 . ?
C124 H124 0.9500 . ?
C125 C126 1.519(5) . ?
C125 H12B 0.9900 . ?
C125 H12C 0.9900 . ?
C126 C131 1.398(5) . ?
C126 C127 1.410(5) . ?
C127 C128 1.404(5) . ?
C128 C129 1.408(6) . ?
C128 C132 1.521(6) . ?
C129 C130 1.382(6) . ?
C129 H129 0.9500 . ?
C130 C131 1.384(6) . ?
C130 H130 0.9500 . ?
C131 H131 0.9500 . ?
C132 H13A 0.9900 . ?
C132 H13B 0.9900 . ?
C133 C134 1.508(5) . ?
C133 H13C 0.9900 . ?
C133 H13D 0.9900 . ?
C134 H13E 0.9900 . ?
C134 H13F 0.9900 . ?
C135 C140 1.396(5) . ?
C135 C136 1.398(5) . ?
C136 C137 1.396(5) . ?
C136 H136 0.9500 . ?
C137 C138 1.411(5) . ?
C137 H137 0.9500 . ?
C138 C139 1.396(5) . ?
C139 C140 1.411(5) . ?
C139 H139 0.9500 . ?
C140 H140 0.9500 . ?
O1A C2A 1.295(11) . ?
O2A C2A 1.362(11) . ?
O2A C3A 1.487(12) . ?
C1A C2A 1.349(13) . ?
C1A H1A1 0.9800 . ?
C1A H1A2 0.9800 . ?
C1A H1A3 0.9800 . ?
C3A C4A 1.629(14) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A H4A1 0.9800 . ?
C4A H4A2 0.9800 . ?
C4A H4A3 0.9800 . ?
O1FD C2FD 1.299(12) . ?
O2FD C2FD 1.359(13) . ?
O2FD C3FD 1.505(13) . ?
C1FD C2FD 1.339(14) . ?
C1FD H1F7 0.9800 . ?
C1FD H1F8 0.9800 . ?
C1FD H1F9 0.9800 . ?
C3FD C4FD 1.643(16) . ?
C3FD H3F3 0.9900 . ?
C3FD H3F4 0.9900 . ?
C4FD H4F7 0.9800 . ?
C4FD H4F8 0.9800 . ?
C4FD H4F9 0.9800 . ?
O1FA C2FA 1.201(11) . ?
O2FA C2FA 1.325(13) . ?
O2FA C3FA 1.478(13) . ?
C1FA C2FA 1.510(14) . ?
C1FA H1FX 0.9800 . ?
C1FA H1FY 0.9800 . ?
C1FA H1FZ 0.9800 . ?
C3FA C4FA 1.491(15) . ?
C3FA H3F5 0.9900 . ?
C3FA H3F6 0.9900 . ?
C4FA H4FX 0.9800 . ?
C4FA H4FY 0.9800 . ?
C4FA H4FZ 0.9800 . ?
O1FB C2FB 1.228(10) . ?
O2FB C2FB 1.333(13) . ?
O2FB C3FB 1.449(12) . ?
C1FB C2FB 1.462(13) . ?
C1FB H1FA 0.9800 . ?
C1FB H1FB 0.9800 . ?
C1FB H1FC 0.9800 . ?
C3FB C4FB 1.473(14) . ?
C3FB H3F7 0.9900 . ?
C3FB H3F8 0.9900 . ?
C4FB H4FA 0.9800 . ?
C4FB H4FB 0.9800 . ?
C4FB H4FC 0.9800 . ?
O1G C2G 1.296(12) . ?
O2G C2G 1.361(12) . ?
O2G C3G 1.505(13) . ?
C1G C2G 1.341(13) . ?
C1G H1G1 0.9800 . ?
C1G H1G2 0.9800 . ?
C1G H1G3 0.9800 . ?
C3G C4G 1.634(15) . ?
C3G H3G1 0.9900 . ?
C3G H3G2 0.9900 . ?
C4G H4G1 0.9800 . ?
C4G H4G2 0.9800 . ?
C4G H4G3 0.9800 . ?
O1GA C2GA 1.296(12) . ?
O2GA C2GA 1.367(12) . ?
O2GA C3GA 1.519(13) . ?
C1GA C2GA 1.330(13) . ?
C1GA H1G4 0.9800 . ?
C1GA H1G5 0.9800 . ?
C1GA H1G6 0.9800 . ?
C3GA C4GA 1.644(15) . ?
C3GA H3G3 0.9900 . ?
C3GA H3G4 0.9900 . ?
C4GA H1G2 0.6408 . ?
C4GA H4G4 0.9800 . ?
C4GA H4G5 0.9800 . ?
C4GA H4G6 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
C30 O1 C33 118.1(3) . . ?
C35 O2 C34 113.0(3) . . ?
C50 O3 C63 111.9(3) . . ?
C65 O4 C64 115.9(3) . . ?
C57 O5 H5 109.5 . . ?
C43 O6 H6 109.5 . . ?
C1 N1 C4 111.4(3) . . ?
C1 N1 H1 124.3 . . ?
C4 N1 H1 124.3 . . ?
C9 N2 C6 110.6(3) . . ?
C9 N2 H2 124.7 . . ?
C6 N2 H2 124.7 . . ?
C11 N3 C14 111.1(3) . . ?
C11 N3 H3 124.4 . . ?
C14 N3 H3 124.4 . . ?
C16 N4 C19 111.0(3) . . ?
C16 N4 H4 124.5 . . ?
C19 N4 H4 124.5 . . ?
N1 C1 C2 106.7(3) . . ?
N1 C1 C20 122.4(3) . . ?
C2 C1 C20 130.2(3) . . ?
C1 C2 C3 107.2(3) . . ?
C1 C2 H2A 126.4 . . ?
C3 C2 H2A 126.4 . . ?
C4 C3 C2 108.4(3) . . ?
C4 C3 H3A 125.8 . . ?
C2 C3 H3A 125.8 . . ?
C3 C4 N1 106.3(3) . . ?
C3 C4 C5 131.7(3) . . ?
N1 C4 C5 122.0(3) . . ?
C6 C5 C4 110.0(3) . . ?
C6 C5 C27 110.9(3) . . ?
C4 C5 C27 112.2(3) . . ?
C6 C5 C21 108.6(3) . . ?
C4 C5 C21 107.2(3) . . ?
C27 C5 C21 107.9(3) . . ?
C7 C6 N2 106.5(3) . . ?
C7 C6 C5 131.2(3) . . ?
N2 C6 C5 122.2(3) . . ?
C6 C7 C8 108.5(3) . . ?
C6 C7 H7 125.7 . . ?
C8 C7 H7 125.7 . . ?
C9 C8 C7 107.9(3) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
C8 C9 N2 106.3(3) . . ?
C8 C9 C10 130.7(3) . . ?
N2 C9 C10 123.0(3) . . ?
C11 C10 C9 112.2(3) . . ?
C11 C10 C23 109.6(3) . . ?
C9 C10 C23 109.8(3) . . ?
C11 C10 C22 108.6(3) . . ?
C9 C10 C22 108.8(3) . . ?
C23 C10 C22 107.8(3) . . ?
N3 C11 C12 106.1(3) . . ?
N3 C11 C10 123.1(3) . . ?
C12 C11 C10 130.7(3) . . ?
C11 C12 C13 108.3(4) . . ?
C11 C12 H12 125.8 . . ?
C13 C12 H12 125.8 . . ?
C14 C13 C12 107.7(4) . . ?
C14 C13 H13 126.1 . . ?
C12 C13 H13 126.1 . . ?
C13 C14 N3 106.7(3) . . ?
C13 C14 C15 132.3(3) . . ?
N3 C14 C15 121.0(3) . . ?
C14 C15 C16 109.9(3) . . ?
C14 C15 C68 109.9(3) . . ?
C16 C15 C68 112.9(3) . . ?
C14 C15 C24 108.7(3) . . ?
C16 C15 C24 107.6(3) . . ?
C68 C15 C24 107.8(3) . . ?
C17 C16 N4 106.6(3) . . ?
C17 C16 C15 131.4(3) . . ?
N4 C16 C15 121.9(3) . . ?
C16 C17 C18 108.0(3) . . ?
C16 C17 H17 126.0 . . ?
C18 C17 H17 126.0 . . ?
C19 C18 C17 108.1(3) . . ?
C19 C18 H18 126.0 . . ?
C17 C18 H18 126.0 . . ?
C18 C19 N4 106.3(3) . . ?
C18 C19 C20 130.5(3) . . ?
N4 C19 C20 123.1(3) . . ?
C19 C20 C1 112.7(3) . . ?
C19 C20 C25 109.4(3) . . ?
C1 C20 C25 108.0(3) . . ?
C19 C20 C26 109.3(3) . . ?
C1 C20 C26 109.0(3) . . ?
C25 C20 C26 108.4(3) . . ?
C5 C21 H21A 109.5 . . ?
C5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C10 C22 H22A 109.5 . . ?
C10 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C10 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C10 C23 H23A 109.5 . . ?
C10 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C10 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C15 C24 H24A 109.5 . . ?
C15 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C15 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C27 C28 117.1(3) . . ?
C32 C27 C5 123.5(3) . . ?
C28 C27 C5 119.3(3) . . ?
C29 C28 C27 121.4(3) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
O1 C30 C31 125.0(3) . . ?
O1 C30 C29 115.7(3) . . ?
C31 C30 C29 119.3(3) . . ?
C30 C31 C32 119.6(3) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C27 C32 C31 122.4(3) . . ?
C27 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
O1 C33 C34 108.2(3) . . ?
O1 C33 H33A 110.0 . . ?
C34 C33 H33A 110.0 . . ?
O1 C33 H33B 110.0 . . ?
C34 C33 H33B 110.0 . . ?
H33A C33 H33B 108.4 . . ?
O2 C34 C33 109.9(3) . . ?
O2 C34 H34A 109.7 . . ?
C33 C34 H34A 109.7 . . ?
O2 C34 H34B 109.7 . . ?
C33 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
C40 C35 O2 119.0(3) . . ?
C40 C35 C36 121.9(3) . . ?
O2 C35 C36 118.9(3) . . ?
C37 C36 C35 118.0(3) . . ?
C37 C36 C41 120.2(3) . . ?
C35 C36 C41 121.7(3) . . ?
C38 C37 C36 121.0(4) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C37 C38 C39 119.9(4) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 120.6(4) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C35 118.3(3) . . ?
C39 C40 C62 119.0(3) . . ?
C35 C40 C62 122.4(3) . . ?
C42 C41 C36 112.3(3) . . ?
C42 C41 H41A 109.1 . . ?
C36 C41 H41A 109.1 . . ?
C42 C41 H41B 109.1 . . ?
C36 C41 H41B 109.1 . . ?
H41A C41 H41B 107.9 . . ?
C47 C42 C43 118.8(4) . . ?
C47 C42 C41 121.8(3) . . ?
C43 C42 C41 119.4(3) . . ?
O6 C43 C42 115.4(3) . . ?
O6 C43 C44 123.0(3) . . ?
C42 C43 C44 121.5(3) . . ?
C45 C44 C43 117.3(3) . . ?
C45 C44 C48 120.5(3) . . ?
C43 C44 C48 122.2(3) . . ?
C46 C45 C44 122.3(4) . . ?
C46 C45 H45 118.8 . . ?
C44 C45 H45 118.8 . . ?
C45 C46 C47 118.7(4) . . ?
C45 C46 H46 120.7 . . ?
C47 C46 H46 120.7 . . ?
C42 C47 C46 121.3(4) . . ?
C42 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
C44 C48 C49 113.8(3) . . ?
C44 C48 H48A 108.8 . . ?
C49 C48 H48A 108.8 . . ?
C44 C48 H48B 108.8 . . ?
C49 C48 H48B 108.8 . . ?
H48A C48 H48B 107.7 . . ?
C50 C49 C54 117.7(3) . . ?
C50 C49 C48 121.5(3) . . ?
C54 C49 C48 120.7(3) . . ?
C51 C50 C49 123.8(3) . . ?
C51 C50 O3 119.0(3) . . ?
C49 C50 O3 117.2(3) . . ?
C50 C51 C52 116.3(3) . . ?
C50 C51 C55 122.1(3) . . ?
C52 C51 C55 121.6(3) . . ?
C53 C52 C51 121.4(4) . . ?
C53 C52 H52 119.3 . . ?
C51 C52 H52 119.3 . . ?
C54 C53 C52 120.4(4) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C49 120.2(4) . . ?
C53 C54 H54 119.9 . . ?
C49 C54 H54 119.9 . . ?
C51 C55 C56 112.8(3) . . ?
C51 C55 H55A 109.0 . . ?
C56 C55 H55A 109.0 . . ?
C51 C55 H55B 109.0 . . ?
C56 C55 H55B 109.0 . . ?
H55A C55 H55B 107.8 . . ?
C61 C56 C57 118.1(3) . . ?
C61 C56 C55 121.6(3) . . ?
C57 C56 C55 120.4(3) . . ?
O5 C57 C56 115.6(3) . . ?
O5 C57 C58 122.4(3) . . ?
C56 C57 C58 122.1(3) . . ?
C59 C58 C57 118.1(3) . . ?
C59 C58 C62 120.4(3) . . ?
C57 C58 C62 121.5(3) . . ?
C58 C59 C60 121.4(4) . . ?
C58 C59 H59 119.3 . . ?
C60 C59 H59 119.3 . . ?
C59 C60 C61 118.7(4) . . ?
C59 C60 H60 120.6 . . ?
C61 C60 H60 120.6 . . ?
C56 C61 C60 121.6(4) . . ?
C56 C61 H61 119.2 . . ?
C60 C61 H61 119.2 . . ?
C58 C62 C40 110.4(3) . . ?
C58 C62 H62A 109.6 . . ?
C40 C62 H62A 109.6 . . ?
C58 C62 H62B 109.6 . . ?
C40 C62 H62B 109.6 . . ?
H62A C62 H62B 108.1 . . ?
O3 C63 C64 109.5(3) . . ?
O3 C63 H63A 109.8 . . ?
C64 C63 H63A 109.8 . . ?
O3 C63 H63B 109.8 . . ?
C64 C63 H63B 109.8 . . ?
H63A C63 H63B 108.2 . . ?
O4 C64 C63 108.3(3) . . ?
O4 C64 H64A 110.0 . . ?
C63 C64 H64A 110.0 . . ?
O4 C64 H64B 110.0 . . ?
C63 C64 H64B 110.0 . . ?
H64A C64 H64B 108.4 . . ?
C66 C65 O4 123.8(3) . . ?
C66 C65 C70 119.5(3) . . ?
O4 C65 C70 116.6(3) . . ?
C65 C66 C67 120.5(3) . . ?
C65 C66 H66 119.8 . . ?
C67 C66 H66 119.8 . . ?
C68 C67 C66 121.9(3) . . ?
C68 C67 H67 119.0 . . ?
C66 C67 H67 119.0 . . ?
C67 C68 C69 116.7(3) . . ?
C67 C68 C15 123.2(3) . . ?
C69 C68 C15 119.9(3) . . ?
C70 C69 C68 122.1(3) . . ?
C70 C69 H69 119.0 . . ?
C68 C69 H69 119.0 . . ?
C65 C70 C69 119.3(3) . . ?
C65 C70 H70 120.4 . . ?
C69 C70 H70 120.4 . . ?
C2K O2K C3K 116.5(5) . . ?
O1K C2K O2K 124.1(5) . . ?
O1K C2K C1K 122.3(6) . . ?
O2K C2K C1K 113.6(5) . . ?
O2K C3K C4K 108.0(5) . . ?
O2K C3K H3K1 110.1 . . ?
C4K C3K H3K1 110.1 . . ?
O2K C3K H3K2 110.1 . . ?
C4K C3K H3K2 110.1 . . ?
H3K1 C3K H3K2 108.4 . . ?
C2FC O2FC C3FC 115.9(9) . . ?
C2FC C1FC H1F1 109.5 . . ?
C2FC C1FC H1F2 109.5 . . ?
H1F1 C1FC H1F2 109.5 . . ?
C2FC C1FC H1F3 109.5 . . ?
H1F1 C1FC H1F3 109.5 . . ?
H1F2 C1FC H1F3 109.5 . . ?
O1FC C2FC O2FC 120.8(9) . . ?
O1FC C2FC C1FC 126.3(10) . . ?
O2FC C2FC C1FC 112.9(9) . . ?
O2FC C3FC C4FC 108.2(9) . . ?
O2FC C3FC H3Fa 110.1 . . ?
C4FC C3FC H3Fa 110.1 . . ?
O2FC C3FC H3Fb 110.1 . . ?
C4FC C3FC H3Fb 110.1 . . ?
H3Fa C3FC H3Fb 108.4 . . ?
C3FC C4FC H4Fa 109.5 . . ?
C3FC C4FC H4Fb 109.5 . . ?
H4Fa C4FC H4Fb 109.5 . . ?
C3FC C4FC H4F3 109.5 . . ?
H4Fa C4FC H4F3 109.5 . . ?
H4Fb C4FC H4F3 109.5 . . ?
C2F O2F C3F 116.7(7) . . ?
C2F C1F H1F4 109.5 . . ?
C2F C1F H1F5 109.5 . . ?
H1F4 C1F H1F5 109.5 . . ?
C2F C1F H1F6 109.5 . . ?
H1F4 C1F H1F6 109.5 . . ?
H1F5 C1F H1F6 109.5 . . ?
O1F C2F O2F 122.8(8) . . ?
O1F C2F C1F 125.0(9) . . ?
O2F C2F C1F 112.0(9) . . ?
C4F C3F O2F 108.7(8) . . ?
C4F C3F H3F1 110.0 . . ?
O2F C3F H3F1 110.0 . . ?
C4F C3F H3F2 110.0 . . ?
O2F C3F H3F2 110.0 . . ?
H3F1 C3F H3F2 108.3 . . ?
C3F C4F H4F4 109.5 . . ?
C3F C4F H4F5 109.5 . . ?
H4F4 C4F H4F5 109.5 . . ?
C3F C4F H4F6 109.5 . . ?
H4F4 C4F H4F6 109.5 . . ?
H4F5 C4F H4F6 109.5 . . ?
C100 O7 C103 115.5(3) . . ?
C105 O8 C104 112.8(3) . . ?
C120 O9 C133 113.5(3) . . ?
C135 O10 C134 117.3(3) . . ?
C113 O11 H11 109.5 . . ?
C127 O12 H12A 109.5 . . ?
C74 N5 C71 110.5(3) . . ?
C74 N5 H5A 124.7 . . ?
C71 N5 H5A 124.7 . . ?
C76 N6 C79 110.5(3) . . ?
C76 N6 H6A 124.7 . . ?
C79 N6 H6A 124.7 . . ?
C84 N7 C81 110.7(3) . . ?
C84 N7 H7A 124.7 . . ?
C81 N7 H7A 124.7 . . ?
C89 N8 C86 110.8(3) . . ?
C89 N8 H8A 124.6 . . ?
C86 N8 H8A 124.6 . . ?
C72 C71 N5 106.4(3) . . ?
C72 C71 C90 131.6(3) . . ?
N5 C71 C90 121.7(3) . . ?
C71 C72 C73 107.4(3) . . ?
C71 C72 H72 126.3 . . ?
C73 C72 H72 126.3 . . ?
C74 C73 C72 108.9(3) . . ?
C74 C73 H73 125.5 . . ?
C72 C73 H73 125.5 . . ?
N5 C74 C73 106.7(3) . . ?
N5 C74 C75 122.0(3) . . ?
C73 C74 C75 131.3(3) . . ?
C76 C75 C74 111.5(3) . . ?
C76 C75 C95 108.8(3) . . ?
C74 C75 C95 107.9(3) . . ?
C76 C75 C96 110.0(3) . . ?
C74 C75 C96 110.1(3) . . ?
C95 C75 C96 108.4(3) . . ?
C77 C76 N6 106.1(3) . . ?
C77 C76 C75 131.0(3) . . ?
N6 C76 C75 122.8(3) . . ?
C76 C77 C78 108.5(3) . . ?
C76 C77 H77 125.7 . . ?
C78 C77 H77 125.7 . . ?
C79 C78 C77 108.2(3) . . ?
C79 C78 H78 125.9 . . ?
C77 C78 H78 125.9 . . ?
C78 C79 N6 106.5(3) . . ?
C78 C79 C80 131.7(3) . . ?
N6 C79 C80 121.8(3) . . ?
C79 C80 C81 109.7(3) . . ?
C79 C80 C138 110.4(3) . . ?
C81 C80 C138 112.6(3) . . ?
C79 C80 C94 108.9(3) . . ?
C81 C80 C94 107.5(3) . . ?
C138 C80 C94 107.6(3) . . ?
C82 C81 N7 106.2(3) . . ?
C82 C81 C80 131.7(3) . . ?
N7 C81 C80 122.0(3) . . ?
C81 C82 C83 108.0(3) . . ?
C81 C82 H82 126.0 . . ?
C83 C82 H82 126.0 . . ?
C84 C83 C82 107.9(3) . . ?
C84 C83 H83 126.1 . . ?
C82 C83 H83 126.1 . . ?
C83 C84 N7 107.2(3) . . ?
C83 C84 C85 130.7(3) . . ?
N7 C84 C85 121.7(3) . . ?
C86 C85 C84 112.2(3) . . ?
C86 C85 C92 109.5(3) . . ?
C84 C85 C92 108.4(3) . . ?
C86 C85 C93 108.1(3) . . ?
C84 C85 C93 109.2(3) . . ?
C92 C85 C93 109.5(3) . . ?
C87 C86 N8 106.8(3) . . ?
C87 C86 C85 131.2(3) . . ?
N8 C86 C85 121.9(3) . . ?
C86 C87 C88 107.7(3) . . ?
C86 C87 H87 126.2 . . ?
C88 C87 H87 126.2 . . ?
C89 C88 C87 108.9(3) . . ?
C89 C88 H88 125.5 . . ?
C87 C88 H88 125.5 . . ?
C88 C89 N8 105.9(3) . . ?
C88 C89 C90 133.0(3) . . ?
N8 C89 C90 121.1(3) . . ?
C71 C90 C89 109.2(3) . . ?
C71 C90 C91 108.9(3) . . ?
C89 C90 C91 107.9(3) . . ?
C71 C90 C97 110.1(3) . . ?
C89 C90 C97 112.9(3) . . ?
C91 C90 C97 107.8(3) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C85 C92 H92A 109.5 . . ?
C85 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C85 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C85 C93 H93A 109.5 . . ?
C85 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C85 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C80 C94 H94A 109.5 . . ?
C80 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C80 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C75 C95 H95A 109.5 . . ?
C75 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C75 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C75 C96 H96A 109.5 . . ?
C75 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C75 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C98 C97 C102 116.8(3) . . ?
C98 C97 C90 122.8(3) . . ?
C102 C97 C90 120.1(3) . . ?
C97 C98 C99 121.8(3) . . ?
C97 C98 H98 119.1 . . ?
C99 C98 H98 119.1 . . ?
C100 C99 C98 120.3(3) . . ?
C100 C99 H99 119.9 . . ?
C98 C99 H99 119.9 . . ?
C99 C100 O7 124.0(3) . . ?
C99 C100 C101 119.4(3) . . ?
O7 C100 C101 116.7(3) . . ?
C100 C101 C102 120.1(3) . . ?
C100 C101 H101 119.9 . . ?
C102 C101 H101 119.9 . . ?
C101 C102 C97 121.6(3) . . ?
C101 C102 H102 119.2 . . ?
C97 C102 H102 119.2 . . ?
O7 C103 C104 108.4(3) . . ?
O7 C103 H10A 110.0 . . ?
C104 C103 H10A 110.0 . . ?
O7 C103 H10B 110.0 . . ?
C104 C103 H10B 110.0 . . ?
H10A C103 H10B 108.4 . . ?
O8 C104 C103 108.1(3) . . ?
O8 C104 H10C 110.1 . . ?
C103 C104 H10C 110.1 . . ?
O8 C104 H10D 110.1 . . ?
C103 C104 H10D 110.1 . . ?
H10C C104 H10D 108.4 . . ?
C110 C105 C106 123.3(3) . . ?
C110 C105 O8 117.4(3) . . ?
C106 C105 O8 119.1(3) . . ?
C105 C106 C107 117.0(4) . . ?
C105 C106 C132 122.8(3) . . ?
C107 C106 C132 120.1(4) . . ?
C108 C107 C106 121.5(4) . . ?
C108 C107 H107 119.2 . . ?
C106 C107 H107 119.2 . . ?
C107 C108 C109 120.2(4) . . ?
C107 C108 H108 119.9 . . ?
C109 C108 H108 119.9 . . ?
C108 C109 C110 120.6(4) . . ?
C108 C109 H109 119.7 . . ?
C110 C109 H109 119.7 . . ?
C105 C110 C109 117.4(4) . . ?
C105 C110 C111 122.3(3) . . ?
C109 C110 C111 120.2(4) . . ?
C112 C111 C110 111.5(3) . . ?
C112 C111 H11A 109.3 . . ?
C110 C111 H11A 109.3 . . ?
C112 C111 H11B 109.3 . . ?
C110 C111 H11B 109.3 . . ?
H11A C111 H11B 108.0 . . ?
C117 C112 C113 117.6(4) . . ?
C117 C112 C111 121.9(4) . . ?
C113 C112 C111 120.5(3) . . ?
O11 C113 C114 116.1(3) . . ?
O11 C113 C112 123.2(3) . . ?
C114 C113 C112 120.7(4) . . ?
C115 C114 C113 119.1(4) . . ?
C115 C114 C118 122.5(4) . . ?
C113 C114 C118 118.4(3) . . ?
C116 C115 C114 121.2(4) . . ?
C116 C115 H115 119.4 . . ?
C114 C115 H115 119.4 . . ?
C115 C116 C117 119.0(4) . . ?
C115 C116 H116 120.5 . . ?
C117 C116 H116 120.5 . . ?
C116 C117 C112 122.3(4) . . ?
C116 C117 H117 118.8 . . ?
C112 C117 H117 118.8 . . ?
C119 C118 C114 110.2(3) . . ?
C119 C118 H11C 109.6 . . ?
C114 C118 H11C 109.6 . . ?
C119 C118 H11D 109.6 . . ?
C114 C118 H11D 109.6 . . ?
H11C C118 H11D 108.1 . . ?
C124 C119 C120 116.9(4) . . ?
C124 C119 C118 121.0(3) . . ?
C120 C119 C118 122.1(3) . . ?
C119 C120 O9 118.7(3) . . ?
C119 C120 C121 122.5(3) . . ?
O9 C120 C121 118.6(3) . . ?
C122 C121 C120 117.9(3) . . ?
C122 C121 C125 119.6(3) . . ?
C120 C121 C125 122.2(3) . . ?
C123 C122 C121 120.7(4) . . ?
C123 C122 H122 119.7 . . ?
C121 C122 H122 119.7 . . ?
C122 C123 C124 120.3(4) . . ?
C122 C123 H123 119.9 . . ?
C124 C123 H123 119.9 . . ?
C123 C124 C119 121.6(4) . . ?
C123 C124 H124 119.2 . . ?
C119 C124 H124 119.2 . . ?
C121 C125 C126 111.6(3) . . ?
C121 C125 H12B 109.3 . . ?
C126 C125 H12B 109.3 . . ?
C121 C125 H12C 109.3 . . ?
C126 C125 H12C 109.3 . . ?
H12B C125 H12C 108.0 . . ?
C131 C126 C127 118.2(4) . . ?
C131 C126 C125 121.4(4) . . ?
C127 C126 C125 120.3(3) . . ?
O12 C127 C128 114.8(3) . . ?
O12 C127 C126 123.7(3) . . ?
C128 C127 C126 121.4(3) . . ?
C127 C128 C129 117.6(4) . . ?
C127 C128 C132 120.0(3) . . ?
C129 C128 C132 122.3(4) . . ?
C130 C129 C128 121.8(4) . . ?
C130 C129 H129 119.1 . . ?
C128 C129 H129 119.1 . . ?
C129 C130 C131 119.5(4) . . ?
C129 C130 H130 120.3 . . ?
C131 C130 H130 120.3 . . ?
C130 C131 C126 121.4(4) . . ?
C130 C131 H131 119.3 . . ?
C126 C131 H131 119.3 . . ?
C128 C132 C106 111.7(3) . . ?
C128 C132 H13A 109.3 . . ?
C106 C132 H13A 109.3 . . ?
C128 C132 H13B 109.3 . . ?
C106 C132 H13B 109.3 . . ?
H13A C132 H13B 107.9 . . ?
O9 C133 C134 109.8(3) . . ?
O9 C133 H13C 109.7 . . ?
C134 C133 H13C 109.7 . . ?
O9 C133 H13D 109.7 . . ?
C134 C133 H13D 109.7 . . ?
H13C C133 H13D 108.2 . . ?
O10 C134 C133 108.0(3) . . ?
O10 C134 H13E 110.1 . . ?
C133 C134 H13E 110.1 . . ?
O10 C134 H13F 110.1 . . ?
C133 C134 H13F 110.1 . . ?
H13E C134 H13F 108.4 . . ?
O10 C135 C140 124.8(3) . . ?
O10 C135 C136 115.6(3) . . ?
C140 C135 C136 119.6(3) . . ?
C137 C136 C135 119.9(3) . . ?
C137 C136 H136 120.0 . . ?
C135 C136 H136 120.0 . . ?
C136 C137 C138 121.8(3) . . ?
C136 C137 H137 119.1 . . ?
C138 C137 H137 119.1 . . ?
C139 C138 C137 117.3(3) . . ?
C139 C138 C80 122.2(3) . . ?
C137 C138 C80 120.4(3) . . ?
C138 C139 C140 121.6(3) . . ?
C138 C139 H139 119.2 . . ?
C140 C139 H139 119.2 . . ?
C135 C140 C139 119.8(3) . . ?
C135 C140 H140 120.1 . . ?
C139 C140 H140 120.1 . . ?
C2A O2A C3A 118.0(7) . . ?
O1A C2A C1A 124.5(11) . . ?
O1A C2A O2A 113.1(9) . . ?
C1A C2A O2A 121.1(11) . . ?
O2A C3A C4A 97.8(8) . . ?
O2A C3A H3A1 112.2 . . ?
C4A C3A H3A1 112.2 . . ?
O2A C3A H3A2 112.2 . . ?
C4A C3A H3A2 112.2 . . ?
H3A1 C3A H3A2 109.8 . . ?
C2FD O2FD C3FD 115.8(10) . . ?
C2FD C1FD H1F7 109.5 . . ?
C2FD C1FD H1F8 109.5 . . ?
H1F7 C1FD H1F8 109.5 . . ?
C2FD C1FD H1F9 109.5 . . ?
H1F7 C1FD H1F9 109.5 . . ?
H1F8 C1FD H1F9 109.5 . . ?
O1FD C2FD C1FD 123.7(13) . . ?
O1FD C2FD O2FD 111.6(11) . . ?
C1FD C2FD O2FD 124.0(13) . . ?
O2FD C3FD C4FD 94.5(11) . . ?
O2FD C3FD H3F3 112.8 . . ?
C4FD C3FD H3F3 112.8 . . ?
O2FD C3FD H3F4 112.8 . . ?
C4FD C3FD H3F4 112.8 . . ?
H3F3 C3FD H3F4 110.3 . . ?
C3FD C4FD H4F7 109.5 . . ?
C3FD C4FD H4F8 109.5 . . ?
H4F7 C4FD H4F8 109.5 . . ?
C3FD C4FD H4F9 109.5 . . ?
H4F7 C4FD H4F9 109.5 . . ?
H4F8 C4FD H4F9 109.5 . . ?
C2FA O2FA C3FA 113.3(9) . . ?
O1FA C2FA O2FA 126.7(10) . . ?
O1FA C2FA C1FA 121.9(10) . . ?
O2FA C2FA C1FA 111.4(9) . . ?
O2FA C3FA C4FA 107.1(8) . . ?
O2FA C3FA H3F5 110.3 . . ?
C4FA C3FA H3F5 110.3 . . ?
O2FA C3FA H3F6 110.3 . . ?
C4FA C3FA H3F6 110.3 . . ?
H3F5 C3FA H3F6 108.6 . . ?
C2FB O2FB C3FB 116.9(9) . . ?
C2FB C1FB H1FA 109.5 . . ?
C2FB C1FB H1FB 109.5 . . ?
H1FA C1FB H1FB 109.5 . . ?
C2FB C1FB H1FC 109.5 . . ?
H1FA C1FB H1FC 109.5 . . ?
H1FB C1FB H1FC 109.5 . . ?
O1FB C2FB O2FB 120.5(9) . . ?
O1FB C2FB C1FB 124.8(9) . . ?
O2FB C2FB C1FB 114.7(8) . . ?
O2FB C3FB C4FB 107.6(9) . . ?
O2FB C3FB H3F7 110.2 . . ?
C4FB C3FB H3F7 110.2 . . ?
O2FB C3FB H3F8 110.2 . . ?
C4FB C3FB H3F8 110.2 . . ?
H3F7 C3FB H3F8 108.5 . . ?
C3FB C4FB H4FA 109.5 . . ?
C3FB C4FB H4FB 109.5 . . ?
H4FA C4FB H4FB 109.5 . . ?
C3FB C4FB H4FC 109.5 . . ?
H4FA C4FB H4FC 109.5 . . ?
H4FB C4FB H4FC 109.5 . . ?
C2G O2G C3G 117.9(12) . . ?
C2G C1G H1G1 109.9 . . ?
C2G C1G H1G2 108.7 . . ?
H1G1 C1G H1G2 109.5 . . ?
C2G C1G H1G3 109.8 . . ?
H1G1 C1G H1G3 109.5 . . ?
H1G2 C1G H1G3 109.5 . . ?
O1G C2G C1G 124.9(12) . . ?
O1G C2G O2G 111.9(9) . . ?
C1G C2G O2G 123.3(13) . . ?
O2G C3G C4G 94.3(10) . . ?
O2G C3G H3G1 112.9 . . ?
C4G C3G H3G1 112.9 . . ?
O2G C3G H3G2 112.9 . . ?
C4G C3G H3G2 112.9 . . ?
H3G1 C3G H3G2 110.3 . . ?
C2GA O2GA C3GA 111.9(9) . . ?
C2GA C1GA H1G4 109.5 . . ?
C2GA C1GA H1G5 109.5 . . ?
H1G4 C1GA H1G5 109.5 . . ?
C2GA C1GA H1G6 109.5 . . ?
H1G4 C1GA H1G6 109.5 . . ?
H1G5 C1GA H1G6 109.5 . . ?
O1GA C2GA C1GA 123.5(12) . . ?
O1GA C2GA O2GA 112.9(10) . . ?
C1GA C2GA O2GA 123.6(12) . . ?
O2GA C3GA C4GA 92.4(9) . . ?
O2GA C3GA H3G3 113.2 . . ?
C4GA C3GA H3G3 113.2 . . ?
O2GA C3GA H3G4 113.2 . . ?
C4GA C3GA H3G4 113.2 . . ?
H3G3 C3GA H3G4 110.6 . . ?
C3GA C4GA H4G4 109.5 . . ?
C3GA C4GA H4G5 109.5 . . ?
H4G4 C4GA H4G5 109.5 . . ?
C3GA C4GA H4G6 109.5 . . ?
H4G4 C4GA H4G6 109.5 . . ?
H4G5 C4GA H4G6 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
C4 N1 C1 C2 0.5(4) . . . . ?
C4 N1 C1 C20 172.1(3) . . . . ?
N1 C1 C2 C3 -1.4(4) . . . . ?
C20 C1 C2 C3 -172.1(3) . . . . ?
C1 C2 C3 C4 1.8(4) . . . . ?
C2 C3 C4 N1 -1.4(4) . . . . ?
C2 C3 C4 C5 -179.8(3) . . . . ?
C1 N1 C4 C3 0.6(4) . . . . ?
C1 N1 C4 C5 179.1(3) . . . . ?
C3 C4 C5 C6 -151.4(4) . . . . ?
N1 C4 C5 C6 30.4(4) . . . . ?
C3 C4 C5 C27 84.6(5) . . . . ?
N1 C4 C5 C27 -93.5(4) . . . . ?
C3 C4 C5 C21 -33.6(5) . . . . ?
N1 C4 C5 C21 148.3(3) . . . . ?
C9 N2 C6 C7 1.2(4) . . . . ?
C9 N2 C6 C5 179.3(3) . . . . ?
C4 C5 C6 C7 96.7(5) . . . . ?
C27 C5 C6 C7 -138.6(4) . . . . ?
C21 C5 C6 C7 -20.3(5) . . . . ?
C4 C5 C6 N2 -80.9(4) . . . . ?
C27 C5 C6 N2 43.7(4) . . . . ?
C21 C5 C6 N2 162.1(3) . . . . ?
N2 C6 C7 C8 -0.6(4) . . . . ?
C5 C6 C7 C8 -178.5(4) . . . . ?
C6 C7 C8 C9 -0.2(5) . . . . ?
C7 C8 C9 N2 0.9(4) . . . . ?
C7 C8 C9 C10 -176.6(4) . . . . ?
C6 N2 C9 C8 -1.3(4) . . . . ?
C6 N2 C9 C10 176.5(3) . . . . ?
C8 C9 C10 C11 -115.3(4) . . . . ?
N2 C9 C10 C11 67.5(4) . . . . ?
C8 C9 C10 C23 122.6(4) . . . . ?
N2 C9 C10 C23 -54.6(5) . . . . ?
C8 C9 C10 C22 4.9(6) . . . . ?
N2 C9 C10 C22 -172.3(3) . . . . ?
C14 N3 C11 C12 0.3(4) . . . . ?
C14 N3 C11 C10 -177.2(3) . . . . ?
C9 C10 C11 N3 -68.3(5) . . . . ?
C23 C10 C11 N3 53.9(5) . . . . ?
C22 C10 C11 N3 171.4(3) . . . . ?
C9 C10 C11 C12 114.9(5) . . . . ?
C23 C10 C11 C12 -122.9(5) . . . . ?
C22 C10 C11 C12 -5.4(6) . . . . ?
N3 C11 C12 C13 0.4(5) . . . . ?
C10 C11 C12 C13 177.6(4) . . . . ?
C11 C12 C13 C14 -1.0(6) . . . . ?
C12 C13 C14 N3 1.1(5) . . . . ?
C12 C13 C14 C15 -177.1(4) . . . . ?
C11 N3 C14 C13 -0.9(4) . . . . ?
C11 N3 C14 C15 177.6(3) . . . . ?
C13 C14 C15 C16 -105.2(5) . . . . ?
N3 C14 C15 C16 76.8(4) . . . . ?
C13 C14 C15 C68 130.0(4) . . . . ?
N3 C14 C15 C68 -48.1(4) . . . . ?
C13 C14 C15 C24 12.3(6) . . . . ?
N3 C14 C15 C24 -165.8(3) . . . . ?
C19 N4 C16 C17 0.2(4) . . . . ?
C19 N4 C16 C15 178.4(3) . . . . ?
C14 C15 C16 C17 169.7(4) . . . . ?
C68 C15 C16 C17 -67.2(5) . . . . ?
C24 C15 C16 C17 51.5(5) . . . . ?
C14 C15 C16 N4 -8.0(4) . . . . ?
C68 C15 C16 N4 115.1(3) . . . . ?
C24 C15 C16 N4 -126.2(3) . . . . ?
N4 C16 C17 C18 -0.3(4) . . . . ?
C15 C16 C17 C18 -178.2(3) . . . . ?
C16 C17 C18 C19 0.3(4) . . . . ?
C17 C18 C19 N4 -0.1(4) . . . . ?
C17 C18 C19 C20 176.0(3) . . . . ?
C16 N4 C19 C18 -0.1(4) . . . . ?
C16 N4 C19 C20 -176.5(3) . . . . ?
C18 C19 C20 C1 111.2(4) . . . . ?
N4 C19 C20 C1 -73.3(4) . . . . ?
C18 C19 C20 C25 -128.6(4) . . . . ?
N4 C19 C20 C25 46.9(4) . . . . ?
C18 C19 C20 C26 -10.1(5) . . . . ?
N4 C19 C20 C26 165.4(3) . . . . ?
N1 C1 C20 C19 58.0(4) . . . . ?
C2 C1 C20 C19 -132.6(4) . . . . ?
N1 C1 C20 C25 -63.0(4) . . . . ?
C2 C1 C20 C25 106.4(4) . . . . ?
N1 C1 C20 C26 179.5(3) . . . . ?
C2 C1 C20 C26 -11.1(5) . . . . ?
C6 C5 C27 C32 -141.5(3) . . . . ?
C4 C5 C27 C32 -18.1(4) . . . . ?
C21 C5 C27 C32 99.7(4) . . . . ?
C6 C5 C27 C28 42.1(4) . . . . ?
C4 C5 C27 C28 165.5(3) . . . . ?
C21 C5 C27 C28 -76.7(4) . . . . ?
C32 C27 C28 C29 0.8(5) . . . . ?
C5 C27 C28 C29 177.4(3) . . . . ?
C27 C28 C29 C30 0.8(5) . . . . ?
C33 O1 C30 C31 -5.4(5) . . . . ?
C33 O1 C30 C29 174.8(3) . . . . ?
C28 C29 C30 O1 178.2(3) . . . . ?
C28 C29 C30 C31 -1.5(5) . . . . ?
O1 C30 C31 C32 -179.0(3) . . . . ?
C29 C30 C31 C32 0.7(5) . . . . ?
C28 C27 C32 C31 -1.7(5) . . . . ?
C5 C27 C32 C31 -178.1(3) . . . . ?
C30 C31 C32 C27 0.9(5) . . . . ?
C30 O1 C33 C34 -171.7(3) . . . . ?
C35 O2 C34 C33 152.0(3) . . . . ?
O1 C33 C34 O2 -74.7(4) . . . . ?
C34 O2 C35 C40 80.6(4) . . . . ?
C34 O2 C35 C36 -104.1(3) . . . . ?
C40 C35 C36 C37 -2.0(5) . . . . ?
O2 C35 C36 C37 -177.2(3) . . . . ?
C40 C35 C36 C41 174.2(3) . . . . ?
O2 C35 C36 C41 -0.9(5) . . . . ?
C35 C36 C37 C38 -2.1(5) . . . . ?
C41 C36 C37 C38 -178.4(3) . . . . ?
C36 C37 C38 C39 4.1(6) . . . . ?
C37 C38 C39 C40 -2.1(5) . . . . ?
C38 C39 C40 C35 -1.9(5) . . . . ?
C38 C39 C40 C62 171.7(3) . . . . ?
O2 C35 C40 C39 179.1(3) . . . . ?
C36 C35 C40 C39 4.0(5) . . . . ?
O2 C35 C40 C62 5.7(5) . . . . ?
C36 C35 C40 C62 -169.4(3) . . . . ?
C37 C36 C41 C42 58.6(4) . . . . ?
C35 C36 C41 C42 -117.6(4) . . . . ?
C36 C41 C42 C47 -106.9(4) . . . . ?
C36 C41 C42 C43 71.9(5) . . . . ?
C47 C42 C43 O6 -179.9(3) . . . . ?
C41 C42 C43 O6 1.3(5) . . . . ?
C47 C42 C43 C44 1.1(6) . . . . ?
C41 C42 C43 C44 -177.7(3) . . . . ?
O6 C43 C44 C45 179.1(3) . . . . ?
C42 C43 C44 C45 -2.0(5) . . . . ?
O6 C43 C44 C48 -1.0(6) . . . . ?
C42 C43 C44 C48 177.9(3) . . . . ?
C43 C44 C45 C46 1.2(6) . . . . ?
C48 C44 C45 C46 -178.7(4) . . . . ?
C44 C45 C46 C47 0.5(6) . . . . ?
C43 C42 C47 C46 0.7(6) . . . . ?
C41 C42 C47 C46 179.5(4) . . . . ?
C45 C46 C47 C42 -1.5(6) . . . . ?
C45 C44 C48 C49 113.9(4) . . . . ?
C43 C44 C48 C49 -66.0(5) . . . . ?
C44 C48 C49 C50 99.2(4) . . . . ?
C44 C48 C49 C54 -77.8(4) . . . . ?
C54 C49 C50 C51 4.0(5) . . . . ?
C48 C49 C50 C51 -173.1(3) . . . . ?
C54 C49 C50 O3 -176.7(3) . . . . ?
C48 C49 C50 O3 6.2(5) . . . . ?
C63 O3 C50 C51 -87.0(4) . . . . ?
C63 O3 C50 C49 93.6(4) . . . . ?
C49 C50 C51 C52 -4.3(5) . . . . ?
O3 C50 C51 C52 176.3(3) . . . . ?
C49 C50 C51 C55 174.0(3) . . . . ?
O3 C50 C51 C55 -5.4(5) . . . . ?
C50 C51 C52 C53 1.0(5) . . . . ?
C55 C51 C52 C53 -177.3(3) . . . . ?
C51 C52 C53 C54 2.5(6) . . . . ?
C52 C53 C54 C49 -2.9(6) . . . . ?
C50 C49 C54 C53 -0.2(5) . . . . ?
C48 C49 C54 C53 176.9(3) . . . . ?
C50 C51 C55 C56 -111.2(4) . . . . ?
C52 C51 C55 C56 67.0(4) . . . . ?
C51 C55 C56 C61 -101.7(4) . . . . ?
C51 C55 C56 C57 78.4(4) . . . . ?
C61 C56 C57 O5 -177.7(3) . . . . ?
C55 C56 C57 O5 2.2(5) . . . . ?
C61 C56 C57 C58 1.7(5) . . . . ?
C55 C56 C57 C58 -178.4(3) . . . . ?
O5 C57 C58 C59 178.6(3) . . . . ?
C56 C57 C58 C59 -0.8(5) . . . . ?
O5 C57 C58 C62 -3.1(5) . . . . ?
C56 C57 C58 C62 177.6(3) . . . . ?
C57 C58 C59 C60 0.2(6) . . . . ?
C62 C58 C59 C60 -178.2(4) . . . . ?
C58 C59 C60 C61 -0.6(6) . . . . ?
C57 C56 C61 C60 -2.1(6) . . . . ?
C55 C56 C61 C60 178.0(4) . . . . ?
C59 C60 C61 C56 1.6(6) . . . . ?
C59 C58 C62 C40 109.6(4) . . . . ?
C57 C58 C62 C40 -68.7(4) . . . . ?
C39 C40 C62 C58 -68.4(4) . . . . ?
C35 C40 C62 C58 104.9(4) . . . . ?
C50 O3 C63 C64 -162.1(3) . . . . ?
C65 O4 C64 C63 177.5(3) . . . . ?
O3 C63 C64 O4 79.5(4) . . . . ?
C64 O4 C65 C66 6.5(5) . . . . ?
C64 O4 C65 C70 -174.4(3) . . . . ?
O4 C65 C66 C67 179.4(3) . . . . ?
C70 C65 C66 C67 0.3(5) . . . . ?
C65 C66 C67 C68 -0.3(5) . . . . ?
C66 C67 C68 C69 0.5(5) . . . . ?
C66 C67 C68 C15 175.0(3) . . . . ?
C14 C15 C68 C67 147.0(3) . . . . ?
C16 C15 C68 C67 24.0(4) . . . . ?
C24 C15 C68 C67 -94.6(4) . . . . ?
C14 C15 C68 C69 -38.6(4) . . . . ?
C16 C15 C68 C69 -161.6(3) . . . . ?
C24 C15 C68 C69 79.7(4) . . . . ?
C67 C68 C69 C70 -0.7(5) . . . . ?
C15 C68 C69 C70 -175.4(3) . . . . ?
C66 C65 C70 C69 -0.5(5) . . . . ?
O4 C65 C70 C69 -179.6(3) . . . . ?
C68 C69 C70 C65 0.7(5) . . . . ?
C3K O2K C2K O1K -1.8(9) . . . . ?
C3K O2K C2K C1K 178.7(5) . . . . ?
C2K O2K C3K C4K -176.0(6) . . . . ?
C3FC O2FC C2FC O1FC 0.9(19) . . . . ?
C3FC O2FC C2FC C1FC 179.4(13) . . . . ?
C2FC O2FC C3FC C4FC 177.0(13) . . . . ?
C3F O2F C2F O1F 0.5(13) . . . . ?
C3F O2F C2F C1F 174.9(8) . . . . ?
C2F O2F C3F C4F -171.6(8) . . . . ?
C74 N5 C71 C72 -1.4(4) . . . . ?
C74 N5 C71 C90 -176.4(3) . . . . ?
N5 C71 C72 C73 0.7(5) . . . . ?
C90 C71 C72 C73 175.1(4) . . . . ?
C71 C72 C73 C74 0.2(5) . . . . ?
C71 N5 C74 C73 1.5(4) . . . . ?
C71 N5 C74 C75 -176.8(3) . . . . ?
C72 C73 C74 N5 -1.0(5) . . . . ?
C72 C73 C74 C75 177.1(4) . . . . ?
N5 C74 C75 C76 -77.3(4) . . . . ?
C73 C74 C75 C76 104.8(5) . . . . ?
N5 C74 C75 C95 163.3(3) . . . . ?
C73 C74 C75 C95 -14.6(6) . . . . ?
N5 C74 C75 C96 45.1(5) . . . . ?
C73 C74 C75 C96 -132.9(5) . . . . ?
C79 N6 C76 C77 -2.0(4) . . . . ?
C79 N6 C76 C75 176.3(3) . . . . ?
C74 C75 C76 C77 -117.1(4) . . . . ?
C95 C75 C76 C77 1.8(5) . . . . ?
C96 C75 C76 C77 120.5(4) . . . . ?
C74 C75 C76 N6 65.1(4) . . . . ?
C95 C75 C76 N6 -176.0(3) . . . . ?
C96 C75 C76 N6 -57.4(4) . . . . ?
N6 C76 C77 C78 1.5(4) . . . . ?
C75 C76 C77 C78 -176.6(4) . . . . ?
C76 C77 C78 C79 -0.4(4) . . . . ?
C77 C78 C79 N6 -0.8(4) . . . . ?
C77 C78 C79 C80 -178.0(4) . . . . ?
C76 N6 C79 C78 1.8(4) . . . . ?
C76 N6 C79 C80 179.4(3) . . . . ?
C78 C79 C80 C81 98.6(4) . . . . ?
N6 C79 C80 C81 -78.3(4) . . . . ?
C78 C79 C80 C138 -136.7(4) . . . . ?
N6 C79 C80 C138 46.4(4) . . . . ?
C78 C79 C80 C94 -18.8(5) . . . . ?
N6 C79 C80 C94 164.3(3) . . . . ?
C84 N7 C81 C82 0.0(4) . . . . ?
C84 N7 C81 C80 179.4(3) . . . . ?
C79 C80 C81 C82 -151.5(4) . . . . ?
C138 C80 C81 C82 85.0(5) . . . . ?
C94 C80 C81 C82 -33.3(5) . . . . ?
C79 C80 C81 N7 29.2(4) . . . . ?
C138 C80 C81 N7 -94.2(4) . . . . ?
C94 C80 C81 N7 147.4(3) . . . . ?
N7 C81 C82 C83 0.2(4) . . . . ?
C80 C81 C82 C83 -179.1(3) . . . . ?
C81 C82 C83 C84 -0.4(4) . . . . ?
C82 C83 C84 N7 0.4(4) . . . . ?
C82 C83 C84 C85 -172.5(3) . . . . ?
C81 N7 C84 C83 -0.3(4) . . . . ?
C81 N7 C84 C85 173.4(3) . . . . ?
C83 C84 C85 C86 -127.3(4) . . . . ?
N7 C84 C85 C86 60.6(4) . . . . ?
C83 C84 C85 C92 111.7(4) . . . . ?
N7 C84 C85 C92 -60.3(4) . . . . ?
C83 C84 C85 C93 -7.5(5) . . . . ?
N7 C84 C85 C93 -179.6(3) . . . . ?
C89 N8 C86 C87 -0.2(4) . . . . ?
C89 N8 C86 C85 -176.8(3) . . . . ?
C84 C85 C86 C87 108.5(4) . . . . ?
C92 C85 C86 C87 -131.2(4) . . . . ?
C93 C85 C86 C87 -12.0(5) . . . . ?
C84 C85 C86 N8 -75.9(4) . . . . ?
C92 C85 C86 N8 44.4(4) . . . . ?
C93 C85 C86 N8 163.6(3) . . . . ?
N8 C86 C87 C88 0.2(4) . . . . ?
C85 C86 C87 C88 176.3(3) . . . . ?
C86 C87 C88 C89 -0.1(4) . . . . ?
C87 C88 C89 N8 0.0(4) . . . . ?
C87 C88 C89 C90 -176.8(3) . . . . ?
C86 N8 C89 C88 0.1(4) . . . . ?
C86 N8 C89 C90 177.4(3) . . . . ?
C72 C71 C90 C89 -92.7(5) . . . . ?
N5 C71 C90 C89 80.9(4) . . . . ?
C72 C71 C90 C91 24.9(5) . . . . ?
N5 C71 C90 C91 -161.4(3) . . . . ?
C72 C71 C90 C97 142.9(4) . . . . ?
N5 C71 C90 C97 -43.4(4) . . . . ?
C88 C89 C90 C71 170.5(3) . . . . ?
N8 C89 C90 C71 -5.9(4) . . . . ?
C88 C89 C90 C91 52.2(5) . . . . ?
N8 C89 C90 C91 -124.2(3) . . . . ?
C88 C89 C90 C97 -66.8(5) . . . . ?
N8 C89 C90 C97 116.8(3) . . . . ?
C71 C90 C97 C98 146.7(3) . . . . ?
C89 C90 C97 C98 24.5(4) . . . . ?
C91 C90 C97 C98 -94.6(4) . . . . ?
C71 C90 C97 C102 -38.7(4) . . . . ?
C89 C90 C97 C102 -160.9(3) . . . . ?
C91 C90 C97 C102 80.0(4) . . . . ?
C102 C97 C98 C99 -0.2(5) . . . . ?
C90 C97 C98 C99 174.6(3) . . . . ?
C97 C98 C99 C100 0.8(5) . . . . ?
C98 C99 C100 O7 178.5(3) . . . . ?
C98 C99 C100 C101 -0.4(5) . . . . ?
C103 O7 C100 C99 10.8(5) . . . . ?
C103 O7 C100 C101 -170.3(3) . . . . ?
C99 C100 C101 C102 -0.6(5) . . . . ?
O7 C100 C101 C102 -179.5(3) . . . . ?
C100 C101 C102 C97 1.1(5) . . . . ?
C98 C97 C102 C101 -0.8(5) . . . . ?
C90 C97 C102 C101 -175.6(3) . . . . ?
C100 O7 C103 C104 176.7(3) . . . . ?
C105 O8 C104 C103 -167.8(3) . . . . ?
O7 C103 C104 O8 81.8(4) . . . . ?
C104 O8 C105 C110 91.8(4) . . . . ?
C104 O8 C105 C106 -93.1(4) . . . . ?
C110 C105 C106 C107 -1.0(6) . . . . ?
O8 C105 C106 C107 -175.9(3) . . . . ?
C110 C105 C106 C132 174.9(3) . . . . ?
O8 C105 C106 C132 0.0(5) . . . . ?
C105 C106 C107 C108 0.0(6) . . . . ?
C132 C106 C107 C108 -176.0(4) . . . . ?
C106 C107 C108 C109 0.5(7) . . . . ?
C107 C108 C109 C110 -0.1(6) . . . . ?
C106 C105 C110 C109 1.5(6) . . . . ?
O8 C105 C110 C109 176.4(3) . . . . ?
C106 C105 C110 C111 -174.1(3) . . . . ?
O8 C105 C110 C111 0.8(5) . . . . ?
C108 C109 C110 C105 -0.9(6) . . . . ?
C108 C109 C110 C111 174.8(4) . . . . ?
C105 C110 C111 C112 105.0(4) . . . . ?
C109 C110 C111 C112 -70.4(5) . . . . ?
C110 C111 C112 C117 112.8(4) . . . . ?
C110 C111 C112 C113 -64.9(5) . . . . ?
C117 C112 C113 O11 177.4(4) . . . . ?
C111 C112 C113 O11 -4.9(6) . . . . ?
C117 C112 C113 C114 -2.6(6) . . . . ?
C111 C112 C113 C114 175.1(4) . . . . ?
O11 C113 C114 C115 -176.6(4) . . . . ?
C112 C113 C114 C115 3.4(6) . . . . ?
O11 C113 C114 C118 6.1(5) . . . . ?
C112 C113 C114 C118 -173.9(4) . . . . ?
C113 C114 C115 C116 -1.3(7) . . . . ?
C118 C114 C115 C116 175.8(4) . . . . ?
C114 C115 C116 C117 -1.5(8) . . . . ?
C115 C116 C117 C112 2.2(8) . . . . ?
C113 C112 C117 C116 -0.2(7) . . . . ?
C111 C112 C117 C116 -177.9(4) . . . . ?
C115 C114 C118 C119 -105.1(4) . . . . ?
C113 C114 C118 C119 72.1(5) . . . . ?
C114 C118 C119 C124 54.6(5) . . . . ?
C114 C118 C119 C120 -123.7(4) . . . . ?
C124 C119 C120 O9 -176.2(3) . . . . ?
C118 C119 C120 O9 2.2(5) . . . . ?
C124 C119 C120 C121 -1.6(5) . . . . ?
C118 C119 C120 C121 176.8(3) . . . . ?
C133 O9 C120 C119 -105.1(4) . . . . ?
C133 O9 C120 C121 80.1(4) . . . . ?
C119 C120 C121 C122 4.6(5) . . . . ?
O9 C120 C121 C122 179.2(3) . . . . ?
C119 C120 C121 C125 -169.4(3) . . . . ?
O9 C120 C121 C125 5.2(5) . . . . ?
C120 C121 C122 C123 -3.8(6) . . . . ?
C125 C121 C122 C123 170.4(4) . . . . ?
C121 C122 C123 C124 0.0(6) . . . . ?
C122 C123 C124 C119 3.2(6) . . . . ?
C120 C119 C124 C123 -2.3(6) . . . . ?
C118 C119 C124 C123 179.2(4) . . . . ?
C122 C121 C125 C126 -68.4(4) . . . . ?
C120 C121 C125 C126 105.5(4) . . . . ?
C121 C125 C126 C131 112.5(4) . . . . ?
C121 C125 C126 C127 -64.7(4) . . . . ?
C131 C126 C127 O12 178.6(3) . . . . ?
C125 C126 C127 O12 -4.1(5) . . . . ?
C131 C126 C127 C128 -1.4(5) . . . . ?
C125 C126 C127 C128 175.9(3) . . . . ?
O12 C127 C128 C129 -178.0(3) . . . . ?
C126 C127 C128 C129 2.0(5) . . . . ?
O12 C127 C128 C132 5.4(5) . . . . ?
C126 C127 C128 C132 -174.6(3) . . . . ?
C127 C128 C129 C130 -0.7(6) . . . . ?
C132 C128 C129 C130 175.8(4) . . . . ?
C128 C129 C130 C131 -1.2(6) . . . . ?
C129 C130 C131 C126 1.9(6) . . . . ?
C127 C126 C131 C130 -0.6(6) . . . . ?
C125 C126 C131 C130 -177.9(4) . . . . ?
C127 C128 C132 C106 72.4(4) . . . . ?
C129 C128 C132 C106 -104.1(4) . . . . ?
C105 C106 C132 C128 -117.8(4) . . . . ?
C107 C106 C132 C128 58.0(5) . . . . ?
C120 O9 C133 C134 154.2(3) . . . . ?
C135 O10 C134 C133 -171.9(3) . . . . ?
O9 C133 C134 O10 -74.3(4) . . . . ?
C134 O10 C135 C140 -7.0(5) . . . . ?
C134 O10 C135 C136 173.9(3) . . . . ?
O10 C135 C136 C137 179.1(3) . . . . ?
C140 C135 C136 C137 0.0(5) . . . . ?
C135 C136 C137 C138 -0.7(6) . . . . ?
C136 C137 C138 C139 1.3(5) . . . . ?
C136 C137 C138 C80 177.3(3) . . . . ?
C79 C80 C138 C139 -143.7(3) . . . . ?
C81 C80 C138 C139 -20.7(5) . . . . ?
C94 C80 C138 C139 97.6(4) . . . . ?
C79 C80 C138 C137 40.5(4) . . . . ?
C81 C80 C138 C137 163.5(3) . . . . ?
C94 C80 C138 C137 -78.2(4) . . . . ?
C137 C138 C139 C140 -1.2(5) . . . . ?
C80 C138 C139 C140 -177.1(3) . . . . ?
O10 C135 C140 C139 -178.9(3) . . . . ?
C136 C135 C140 C139 0.2(5) . . . . ?
C138 C139 C140 C135 0.5(5) . . . . ?
C3A O2A C2A O1A 6(2) . . . . ?
C3A O2A C2A C1A 173.3(16) . . . . ?
C2A O2A C3A C4A 174.0(13) . . . . ?
C3FD O2FD C2FD O1FD 15(3) . . . . ?
C3FD O2FD C2FD C1FD -174(3) . . . . ?
C2FD O2FD C3FD C4FD 177(2) . . . . ?
C3FA O2FA C2FA O1FA 0.0(13) . . . . ?
C3FA O2FA C2FA C1FA -179.7(8) . . . . ?
C2FA O2FA C3FA C4FA -174.7(9) . . . . ?
C3FB O2FB C2FB O1FB 0.9(13) . . . . ?
C3FB O2FB C2FB C1FB -179.7(8) . . . . ?
C2FB O2FB C3FB C4FB 178.4(9) . . . . ?
C3G O2G C2G O1G 32.4(15) . . . . ?
C3G O2G C2G C1G -147.6(15) . . . . ?
C2G O2G C3G C4G -103.4(17) . . . . ?
C3GA O2GA C2GA O1GA -5.2(17) . . . . ?
C3GA O2GA C2GA C1GA 174.8(17) . . . . ?
C2GA O2GA C3GA C4GA -171.5(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5 O2 0.84 2.11 2.932(3) 167.3 .
O6 H6 O3 0.84 1.98 2.805(3) 165.2 .
N1 H1 O1FB 0.88 2.63 3.115(5) 115.4 .
N2 H2 O1FB 0.88 2.10 2.919(5) 154.2 .
N2 H2 O1FA 0.88 2.21 3.061(5) 163.8 .
N3 H3 O1FB 0.88 2.12 2.928(5) 151.9 .
N3 H3 O1FA 0.88 2.18 3.038(5) 166.0 .
O11 H11 O8 0.84 2.01 2.816(4) 160.5 .
O12 H12A O9 0.84 2.10 2.928(3) 167.5 .
N5 H5A O1K 0.88 2.14 3.011(4) 170.6 .
N5 H5A O1FC 0.88 2.24 2.955(8) 138.8 .
N6 H6A O1FC 0.88 2.06 2.898(8) 159.4 .
N6 H6A O1K 0.88 2.21 3.064(4) 164.9 .

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.078
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_shelxl
_audit_block_doi                 10.5517/cc13dwft
_database_code_depnum_ccdc_archive 'CCDC 1025276'
_audit_update_record             
;
2014-09-21 deposited with the CCDC.
2014-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ksk1635
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H68 N4 O10, 2 C2 H6 O, C H Cl3'
_chemical_formula_sum            'C75 H71 Cl3 N4 O12'
_chemical_formula_weight         1326.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   18.865(3)
_cell_length_b                   17.828(3)
_cell_length_c                   20.315(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.064(3)
_cell_angle_gamma                90.00
_cell_volume                     6532(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    75101
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       prisms
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2784
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
Abscor. T. Higashi (2001). The Rigaku Corporation, Tokyo, Japan.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku SCX-Mini with Mercury CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            84909
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         27.50
_reflns_number_total             15005
_reflns_number_gt                11483
_reflns_threshold_expression     >2sigma(I)




_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'

_computing_structure_solution    
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  ?










_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
	A molecule of chloroform was disordered near the calixpyrrole calix-
arene molecule.  The disorder was coupled with the disorder of a molecule of 
ethanol.  The disorder of the chloroform molecule was modeled first by 
assigning the variable x to the site occupancy factors for atoms Cl1a, Cl2a, 
Cl3a, C1a and (1-x) to the site occupancy factors for the atoms of the 
alternate orientation composed of atoms, Cl1b, Cl2b, Cl3b and C1aa.  The 
geometry of the molecules was restrained while refining a common isotropic 
displacement factor.  In this way, the site occupancy for the major 
component of the disorder consisting of atoms, Cl1a, Cl2a, Cl3a and C1a, 
was 67(2)%.  Because of the proximity of the ethanol molecule to the 
minor component of the chloroform molecule, the site occupancy factor for 
this ethanol molecule could not exceed 0.67.  The site occupancy for the 
ethanol molecule was set to 0.67.  The methyl carbon on this molecule 
was also disordered.  This disorder was modeled as above.  The atoms 
of these disordered molecules were refined anisotropically while 
restraining their displacement parameters to be approximately isotropic.  
No hydrogen atoms attached to these atoms were included in the final 
refinement model.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1153P)²+5.9795P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15005
_refine_ls_number_parameters     858
_refine_ls_number_restraints     107
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0702
_refine_ls_wR_factor_ref         0.2184
_refine_ls_wR_factor_gt          0.1924
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.57378(9) 0.66088(13) 0.76648(9) 0.0474(5) Uani 1 1 d . . .
O2 O 0.42270(9) 0.70112(13) 0.61933(9) 0.0459(5) Uani 1 1 d . . .
O3 O 0.46855(9) 0.67516(12) 0.41927(9) 0.0439(5) Uani 1 1 d . . .
O4 O 0.65997(9) 0.71771(11) 0.45568(9) 0.0393(4) Uani 1 1 d . . .
O5 O 0.43883(10) 0.58357(11) 0.52293(10) 0.0433(4) Uani 1 1 d . . .
H5O H 0.4298 0.6172 0.5483 0.065 Uiso 1 1 calc R . .
O6 O 0.42691(11) 0.77966(11) 0.49916(10) 0.0444(4) Uani 1 1 d . . .
H6O H 0.4411 0.7864 0.5420 0.067 Uiso 1 1 calc R . .
N1 N 0.96319(9) 0.72135(10) 0.68208(9) 0.0252(4) Uani 1 1 d . . .
H1N H 0.9222 0.6967 0.6801 0.030 Uiso 1 1 calc R . .
N2 N 0.96658(10) 0.59475(10) 0.78687(9) 0.0250(4) Uani 1 1 d . . .
H2N H 0.9909 0.6303 0.8145 0.030 Uiso 1 1 calc R . .
N3 N 0.90101(10) 0.70575(10) 0.88391(9) 0.0278(4) Uani 1 1 d . . .
H3N H 0.8650 0.7206 0.8479 0.033 Uiso 1 1 calc R . .
N4 N 0.93028(10) 0.83888(10) 0.79608(9) 0.0268(4) Uani 1 1 d . . .
H4N H 0.9738 0.8175 0.8022 0.032 Uiso 1 1 calc R . .
C1 C 0.96739(11) 0.79783(11) 0.67471(10) 0.0241(4) Uani 1 1 d . . .
C2 C 1.03981(12) 0.81439(12) 0.68075(12) 0.0284(4) Uani 1 1 d . . .
H2 H 1.0596 0.8629 0.6778 0.034 Uiso 1 1 calc R . .
C3 C 1.08029(12) 0.74575(12) 0.69225(12) 0.0284(4) Uani 1 1 d . . .
H3 H 1.1319 0.7404 0.6983 0.034 Uiso 1 1 calc R . .
C4 C 1.03179(11) 0.68868(11) 0.69305(10) 0.0241(4) Uani 1 1 d . . .
C5 C 1.04358(11) 0.60505(12) 0.70409(11) 0.0259(4) Uani 1 1 d . . .
C6 C 0.98189(11) 0.57104(11) 0.72807(11) 0.0251(4) Uani 1 1 d . . .
C7 C 0.93186(12) 0.51541(12) 0.69974(12) 0.0296(4) Uani 1 1 d . . .
H7 H 0.9287 0.4886 0.6586 0.036 Uiso 1 1 calc R . .
C8 C 0.88569(12) 0.50513(13) 0.74295(12) 0.0317(5) Uani 1 1 d . . .
H8 H 0.8464 0.4699 0.7361 0.038 Uiso 1 1 calc R . .
C9 C 0.90777(12) 0.55496(12) 0.79640(11) 0.0269(4) Uani 1 1 d . . .
C10 C 0.87705(12) 0.56827(12) 0.85656(11) 0.0280(4) Uani 1 1 d . . .
C11 C 0.91766(11) 0.63197(12) 0.90122(11) 0.0264(4) Uani 1 1 d . . .
C12 C 0.97663(13) 0.63270(14) 0.95991(12) 0.0342(5) Uani 1 1 d . . .
H12 H 1.0009 0.5899 0.9841 0.041 Uiso 1 1 calc R . .
C13 C 0.99513(14) 0.70847(15) 0.97816(12) 0.0370(5) Uani 1 1 d . . .
H13 H 1.0336 0.7254 1.0169 0.044 Uiso 1 1 calc R . .
C14 C 0.94739(12) 0.75304(13) 0.92970(11) 0.0287(4) Uani 1 1 d . . .
C15 C 0.93817(12) 0.83759(13) 0.92229(12) 0.0308(5) Uani 1 1 d . . .
C16 C 0.89995(12) 0.85718(12) 0.84814(11) 0.0273(4) Uani 1 1 d . . .
C17 C 0.83239(13) 0.88954(14) 0.81756(13) 0.0338(5) Uani 1 1 d . . .
H17 H 0.7987 0.9077 0.8406 0.041 Uiso 1 1 calc R . .
C18 C 0.82173(13) 0.89120(13) 0.74589(12) 0.0338(5) Uani 1 1 d . . .
H18 H 0.7798 0.9112 0.7122 0.041 Uiso 1 1 calc R . .
C19 C 0.88255(11) 0.85887(12) 0.73320(11) 0.0260(4) Uani 1 1 d . . .
C20 C 0.90011(11) 0.84789(11) 0.66535(11) 0.0244(4) Uani 1 1 d . . .
C21 C 1.04484(14) 0.56720(13) 0.63657(12) 0.0333(5) Uani 1 1 d . . .
H21A H 1.0540 0.5134 0.6444 0.050 Uiso 1 1 calc R . .
H21B H 1.0843 0.5893 0.6205 0.050 Uiso 1 1 calc R . .
H21C H 0.9970 0.5747 0.6017 0.050 Uiso 1 1 calc R . .
C22 C 1.11920(13) 0.59162(14) 0.75750(13) 0.0344(5) Uani 1 1 d . . .
H22A H 1.1189 0.6131 0.8018 0.052 Uiso 1 1 calc R . .
H22B H 1.1582 0.6157 0.7420 0.052 Uiso 1 1 calc R . .
H22C H 1.1288 0.5376 0.7628 0.052 Uiso 1 1 calc R . .
C23 C 0.88829(14) 0.49538(13) 0.89974(13) 0.0360(5) Uani 1 1 d . . .
H23A H 0.8571 0.4555 0.8729 0.054 Uiso 1 1 calc R . .
H23B H 0.8745 0.5043 0.9420 0.054 Uiso 1 1 calc R . .
H23C H 0.9405 0.4802 0.9117 0.054 Uiso 1 1 calc R . .
C24 C 0.89134(15) 0.86524(15) 0.96782(13) 0.0399(6) Uani 1 1 d . . .
H24A H 0.8870 0.9200 0.9647 0.060 Uiso 1 1 calc R . .
H24B H 0.9153 0.8507 1.0157 0.060 Uiso 1 1 calc R . .
H24C H 0.8418 0.8427 0.9521 0.060 Uiso 1 1 calc R . .
C25 C 1.01488(13) 0.87541(14) 0.94731(13) 0.0368(5) Uani 1 1 d . . .
H25A H 1.0444 0.8614 0.9168 0.055 Uiso 1 1 calc R . .
H25B H 1.0403 0.8589 0.9943 0.055 Uiso 1 1 calc R . .
H25C H 1.0087 0.9300 0.9467 0.055 Uiso 1 1 calc R . .
C26 C 0.91851(13) 0.92565(12) 0.64061(12) 0.0307(5) Uani 1 1 d . . .
H26A H 0.9591 0.9487 0.6766 0.046 Uiso 1 1 calc R . .
H26B H 0.8746 0.9579 0.6309 0.046 Uiso 1 1 calc R . .
H26C H 0.9335 0.9196 0.5986 0.046 Uiso 1 1 calc R . .
C27 C 0.79424(12) 0.58955(12) 0.82945(11) 0.0283(4) Uani 1 1 d . . .
C28 C 0.76735(12) 0.62981(13) 0.76913(12) 0.0320(5) Uani 1 1 d . . .
H28 H 0.7998 0.6408 0.7424 0.038 Uiso 1 1 calc R . .
C29 C 0.69447(13) 0.65480(15) 0.74620(12) 0.0353(5) Uani 1 1 d . . .
H29 H 0.6777 0.6826 0.7046 0.042 Uiso 1 1 calc R . .
C30 C 0.64678(13) 0.63888(15) 0.78429(13) 0.0370(5) Uani 1 1 d . . .
C31 C 0.67226(14) 0.5982(2) 0.84484(15) 0.0500(7) Uani 1 1 d . . .
H31 H 0.6394 0.5865 0.8710 0.060 Uiso 1 1 calc R . .
C32 C 0.74497(14) 0.57461(17) 0.86722(14) 0.0442(6) Uani 1 1 d . . .
H32 H 0.7618 0.5476 0.9093 0.053 Uiso 1 1 calc R . .
C33 C 0.54131(13) 0.68486(17) 0.69788(13) 0.0395(6) Uani 1 1 d . . .
H33A H 0.5466 0.6458 0.6650 0.047 Uiso 1 1 calc R . .
H33B H 0.5650 0.7316 0.6886 0.047 Uiso 1 1 calc R . .
C34 C 0.46075(13) 0.6982(2) 0.69166(13) 0.0471(7) Uani 1 1 d . . .
H34A H 0.4410 0.6569 0.7137 0.057 Uiso 1 1 calc R . .
H34B H 0.4545 0.7460 0.7142 0.057 Uiso 1 1 calc R . .
C35 C 0.34550(13) 0.70154(18) 0.60614(12) 0.0436(6) Uani 1 1 d . . .
C36 C 0.30860(15) 0.76928(19) 0.59152(13) 0.0472(7) Uani 1 1 d . . .
C37 C 0.23158(16) 0.7681(2) 0.58051(14) 0.0555(8) Uani 1 1 d . . .
H37 H 0.2042 0.8135 0.5705 0.067 Uiso 1 1 calc R . .
C38 C 0.19535(15) 0.7020(2) 0.58399(14) 0.0559(8) Uani 1 1 d . . .
H38 H 0.1435 0.7027 0.5778 0.067 Uiso 1 1 calc R . .
C39 C 0.23268(16) 0.6354(2) 0.59613(15) 0.0544(8) Uani 1 1 d . . .
H39 H 0.2065 0.5903 0.5977 0.065 Uiso 1 1 calc R . .
C40 C 0.30948(14) 0.6332(2) 0.60634(13) 0.0469(7) Uani 1 1 d . . .
C41 C 0.34822(17) 0.55840(19) 0.61149(15) 0.0530(7) Uani 1 1 d . . .
H41A H 0.3305 0.5247 0.6421 0.064 Uiso 1 1 calc R . .
H41B H 0.4023 0.5655 0.6319 0.064 Uiso 1 1 calc R . .
C42 C 0.33319(15) 0.52289(17) 0.54117(15) 0.0470(6) Uani 1 1 d . . .
C43 C 0.37728(14) 0.53902(15) 0.49846(14) 0.0413(6) Uani 1 1 d . . .
C44 C 0.36096(15) 0.50965(15) 0.43250(15) 0.0427(6) Uani 1 1 d . . .
C45 C 0.29794(18) 0.46493(17) 0.40926(17) 0.0537(7) Uani 1 1 d . . .
H45 H 0.2851 0.4454 0.3638 0.064 Uiso 1 1 calc R . .
C46 C 0.25388(19) 0.44833(19) 0.4506(2) 0.0628(9) Uani 1 1 d . . .
H46 H 0.2113 0.4175 0.4339 0.075 Uiso 1 1 calc R . .
C47 C 0.27215(17) 0.47681(19) 0.51606(19) 0.0581(8) Uani 1 1 d . . .
H47 H 0.2422 0.4647 0.5449 0.070 Uiso 1 1 calc R . .
C48 C 0.40720(16) 0.52870(16) 0.38487(15) 0.0469(6) Uani 1 1 d . . .
H48A H 0.4592 0.5377 0.4125 0.056 Uiso 1 1 calc R . .
H48B H 0.4066 0.4858 0.3538 0.056 Uiso 1 1 calc R . .
C49 C 0.37737(13) 0.59752(14) 0.34270(12) 0.0336(5) Uani 1 1 d . . .
C50 C 0.40602(12) 0.66868(14) 0.36210(12) 0.0326(5) Uani 1 1 d . . .
C51 C 0.37307(14) 0.73395(15) 0.32926(13) 0.0374(5) Uani 1 1 d . . .
C52 C 0.31172(15) 0.72607(17) 0.27189(14) 0.0438(6) Uani 1 1 d . . .
H52 H 0.2884 0.7694 0.2479 0.053 Uiso 1 1 calc R . .
C53 C 0.28426(14) 0.65614(18) 0.24938(13) 0.0434(6) Uani 1 1 d . . .
H53 H 0.2431 0.6516 0.2093 0.052 Uiso 1 1 calc R . .
C54 C 0.31588(14) 0.59280(16) 0.28444(13) 0.0393(6) Uani 1 1 d . . .
H54 H 0.2955 0.5450 0.2688 0.047 Uiso 1 1 calc R . .
C55 C 0.40112(19) 0.81154(16) 0.35522(19) 0.0550(8) Uani 1 1 d . . .
H55A H 0.3982 0.8442 0.3151 0.066 Uiso 1 1 calc R . .
H55B H 0.4540 0.8077 0.3823 0.066 Uiso 1 1 calc R . .
C56 C 0.35855(15) 0.84846(15) 0.39960(16) 0.0446(6) Uani 1 1 d . . .
C57 C 0.37287(14) 0.83040(15) 0.46941(15) 0.0425(6) Uani 1 1 d . . .
C58 C 0.33444(15) 0.86491(17) 0.51081(15) 0.0473(7) Uani 1 1 d . . .
C59 C 0.28198(18) 0.9193(2) 0.47996(18) 0.0607(9) Uani 1 1 d . . .
H59 H 0.2554 0.9440 0.5069 0.073 Uiso 1 1 calc R . .
C60 C 0.26774(18) 0.9382(2) 0.41173(19) 0.0652(9) Uani 1 1 d . . .
H60 H 0.2321 0.9757 0.3920 0.078 Uiso 1 1 calc R . .
C61 C 0.30546(17) 0.90227(18) 0.37209(17) 0.0545(7) Uani 1 1 d . . .
H61 H 0.2947 0.9148 0.3247 0.065 Uiso 1 1 calc R . .
C62 C 0.34826(18) 0.8418(2) 0.58497(16) 0.0586(8) Uani 1 1 d . . .
H62A H 0.3311 0.8821 0.6101 0.070 Uiso 1 1 calc R . .
H62B H 0.4022 0.8352 0.6066 0.070 Uiso 1 1 calc R . .
C63 C 0.53799(13) 0.67752(17) 0.40360(13) 0.0411(6) Uani 1 1 d . . .
H63A H 0.5383 0.7189 0.3712 0.049 Uiso 1 1 calc R . .
H63B H 0.5470 0.6297 0.3827 0.049 Uiso 1 1 calc R . .
C64 C 0.59611(13) 0.69021(16) 0.47146(13) 0.0412(6) Uani 1 1 d . . .
H64A H 0.5785 0.7272 0.4995 0.049 Uiso 1 1 calc R . .
H64B H 0.6076 0.6427 0.4976 0.049 Uiso 1 1 calc R . .
C65 C 0.71598(12) 0.74644(13) 0.50903(12) 0.0313(5) Uani 1 1 d . . .
C66 C 0.77236(13) 0.78253(15) 0.49162(12) 0.0365(5) Uani 1 1 d . . .
H66 H 0.7714 0.7853 0.4447 0.044 Uiso 1 1 calc R . .
C67 C 0.83039(13) 0.81476(15) 0.54164(12) 0.0352(5) Uani 1 1 d . . .
H67 H 0.8688 0.8393 0.5284 0.042 Uiso 1 1 calc R . .
C68 C 0.83397(11) 0.81219(11) 0.61087(11) 0.0256(4) Uani 1 1 d . . .
C69 C 0.77795(14) 0.77324(15) 0.62752(12) 0.0387(6) Uani 1 1 d . . .
H69 H 0.7795 0.7689 0.6745 0.046 Uiso 1 1 calc R . .
C70 C 0.71945(15) 0.74020(16) 0.57733(13) 0.0432(6) Uani 1 1 d . . .
H70 H 0.6821 0.7135 0.5903 0.052 Uiso 1 1 calc R . .
O1C O 1.07382(12) 0.75006(16) 0.84322(10) 0.0647(7) Uani 1 1 d . . .
H1C H 1.0823 0.7560 0.8052 0.097 Uiso 1 1 calc R . .
C1C C 1.1428(2) 0.7485(2) 0.89742(16) 0.0655(10) Uani 1 1 d . . .
H1C1 H 1.1691 0.7015 0.8936 0.079 Uiso 1 1 calc R . .
H1C2 H 1.1319 0.7475 0.9422 0.079 Uiso 1 1 calc R . .
C2C C 1.1936(2) 0.8136(3) 0.8974(2) 0.0846(14) Uani 1 1 d . . .
H2C1 H 1.2041 0.8159 0.8530 0.127 Uiso 1 1 calc R . .
H2C2 H 1.2401 0.8070 0.9344 0.127 Uiso 1 1 calc R . .
H2C3 H 1.1697 0.8603 0.9048 0.127 Uiso 1 1 calc R . .
Cl1A Cl 0.48380(10) 0.92346(13) 0.74080(8) 0.0926(5) Uani 0.67 1 d PDU A 1
Cl2A Cl 0.63052(10) 0.86291(14) 0.77946(13) 0.0977(7) Uani 0.67 1 d PDU A 1
Cl3A Cl 0.6029(3) 1.00034(15) 0.70741(14) 0.199(2) Uani 0.67 1 d PDU A 1
C1A C 0.5639(3) 0.9141(3) 0.7173(3) 0.0759(16) Uiso 0.67 1 d PD A 1
Cl1B Cl 0.5460(3) 0.8794(3) 0.6087(3) 0.1302(17) Uani 0.33 1 d PDU B 2
Cl2B Cl 0.6326(5) 0.8986(6) 0.7478(5) 0.195(4) Uani 0.33 1 d PDU B 2
Cl3B Cl 0.5133(5) 0.9930(5) 0.6998(4) 0.201(4) Uani 0.33 1 d PDU B 2
C1AA C 0.5783(7) 0.9418(8) 0.6750(5) 0.150(8) Uiso 0.33 1 d PD B 2
O1B O 0.5615(2) 0.8384(2) 0.5803(2) 0.0664(10) Uani 0.67 1 d PDU . .
C1B C 0.5997(4) 0.8957(4) 0.5517(4) 0.0920(18) Uani 0.67 1 d PDU B .
C2B C 0.5794(8) 0.9033(8) 0.4832(6) 0.087(3) Uani 0.33 1 d PDU . .
C2BA C 0.5531(7) 0.9497(7) 0.5112(8) 0.092(3) Uani 0.34 1 d PDU B .


_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
O1 C30 1.374(3) . ?
O1 C33 1.414(3) . ?
O2 C35 1.401(3) . ?
O2 C34 1.435(3) . ?
O3 C50 1.396(3) . ?
O3 C63 1.437(3) . ?
O4 C65 1.371(3) . ?
O4 C64 1.422(3) . ?
O5 C43 1.374(3) . ?
O5 H5O 0.8400 . ?
O6 C57 1.364(3) . ?
O6 H6O 0.8400 . ?
N1 C4 1.376(3) . ?
N1 C1 1.377(3) . ?
N1 H1N 0.8800 . ?
N2 C6 1.375(3) . ?
N2 C9 1.378(3) . ?
N2 H2N 0.8800 . ?
N3 C14 1.365(3) . ?
N3 C11 1.374(3) . ?
N3 H3N 0.8800 . ?
N4 C19 1.376(3) . ?
N4 C16 1.381(3) . ?
N4 H4N 0.8800 . ?
C1 C2 1.368(3) . ?
C1 C20 1.517(3) . ?
C2 C3 1.425(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.372(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.515(3) . ?
C5 C6 1.514(3) . ?
C5 C21 1.535(3) . ?
C5 C22 1.537(3) . ?
C6 C7 1.374(3) . ?
C7 C8 1.418(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.370(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.517(3) . ?
C10 C11 1.514(3) . ?
C10 C27 1.544(3) . ?
C10 C23 1.547(3) . ?
C11 C12 1.372(3) . ?
C12 C13 1.417(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.375(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.520(3) . ?
C15 C16 1.508(3) . ?
C15 C24 1.536(3) . ?
C15 C25 1.541(3) . ?
C16 C17 1.371(3) . ?
C17 C18 1.410(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.374(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.522(3) . ?
C20 C68 1.542(3) . ?
C20 C26 1.548(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
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 C28 1.382(3) . ?
C27 C32 1.394(3) . ?
C28 C29 1.389(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.377(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.387(4) . ?
C31 C32 1.378(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.506(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.382(4) . ?
C35 C40 1.395(4) . ?
C36 C37 1.404(4) . ?
C36 C62 1.518(5) . ?
C37 C38 1.373(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.366(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.403(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.510(5) . ?
C41 C42 1.512(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C47 1.384(4) . ?
C42 C43 1.397(4) . ?
C43 C44 1.387(4) . ?
C44 C45 1.394(4) . ?
C44 C48 1.519(4) . ?
C45 C46 1.376(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.370(5) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.508(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.390(3) . ?
C49 C54 1.396(3) . ?
C50 C51 1.394(4) . ?
C51 C52 1.388(4) . ?
C51 C55 1.519(4) . ?
C52 C53 1.376(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.374(4) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.522(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C61 1.381(4) . ?
C56 C57 1.401(4) . ?
C57 C58 1.403(4) . ?
C58 C59 1.396(4) . ?
C58 C62 1.509(5) . ?
C59 C60 1.374(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.379(5) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.505(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C70 1.374(3) . ?
C65 C66 1.375(3) . ?
C66 C67 1.382(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.389(3) . ?
C67 H67 0.9500 . ?
C68 C69 1.387(3) . ?
C69 C70 1.394(3) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
O1C C1C 1.437(4) . ?
O1C H1C 0.8400 . ?
C1C C2C 1.505(6) . ?
C1C H1C1 0.9900 . ?
C1C H1C2 0.9900 . ?
C2C H2C1 0.9800 . ?
C2C H2C2 0.9800 . ?
C2C H2C3 0.9800 . ?
Cl1A C1A 1.721(5) . ?
Cl2A C1A 1.754(5) . ?
Cl3A C1A 1.742(5) . ?
Cl1B O1B 1.025(6) . ?
Cl1B C1AA 1.715(8) . ?
Cl1B C1B 1.773(10) . ?
Cl2B C1AA 1.715(8) . ?
Cl3B C1AA 1.720(8) . ?
O1B C1B 1.466(9) . ?
C1B C2B 1.338(13) . ?
C1B C2BA 1.397(12) . ?
C2B C2BA 1.193(19) . ?

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
C30 O1 C33 117.17(19) . . ?
C35 O2 C34 112.05(18) . . ?
C50 O3 C63 114.89(18) . . ?
C65 O4 C64 117.25(19) . . ?
C43 O5 H5O 109.5 . . ?
C57 O6 H6O 109.5 . . ?
C4 N1 C1 110.82(17) . . ?
C4 N1 H1N 124.6 . . ?
C1 N1 H1N 124.6 . . ?
C6 N2 C9 110.29(18) . . ?
C6 N2 H2N 124.9 . . ?
C9 N2 H2N 124.9 . . ?
C14 N3 C11 111.36(18) . . ?
C14 N3 H3N 124.3 . . ?
C11 N3 H3N 124.3 . . ?
C19 N4 C16 110.14(18) . . ?
C19 N4 H4N 124.9 . . ?
C16 N4 H4N 124.9 . . ?
C2 C1 N1 106.97(18) . . ?
C2 C1 C20 131.39(19) . . ?
N1 C1 C20 121.58(18) . . ?
C1 C2 C3 107.62(19) . . ?
C1 C2 H2 126.2 . . ?
C3 C2 H2 126.2 . . ?
C4 C3 C2 108.16(19) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
C3 C4 N1 106.44(18) . . ?
C3 C4 C5 131.50(19) . . ?
N1 C4 C5 122.06(18) . . ?
C6 C5 C4 110.40(17) . . ?
C6 C5 C21 109.05(18) . . ?
C4 C5 C21 109.91(17) . . ?
C6 C5 C22 110.64(18) . . ?
C4 C5 C22 108.87(18) . . ?
C21 C5 C22 107.93(18) . . ?
C7 C6 N2 106.99(18) . . ?
C7 C6 C5 130.8(2) . . ?
N2 C6 C5 122.25(18) . . ?
C6 C7 C8 107.8(2) . . ?
C6 C7 H7 126.1 . . ?
C8 C7 H7 126.1 . . ?
C9 C8 C7 107.9(2) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
C8 C9 N2 107.03(19) . . ?
C8 C9 C10 129.9(2) . . ?
N2 C9 C10 123.12(19) . . ?
C11 C10 C9 110.76(18) . . ?
C11 C10 C27 108.09(17) . . ?
C9 C10 C27 109.69(17) . . ?
C11 C10 C23 109.22(18) . . ?
C9 C10 C23 107.71(18) . . ?
C27 C10 C23 111.39(18) . . ?
C12 C11 N3 106.2(2) . . ?
C12 C11 C10 131.8(2) . . ?
N3 C11 C10 121.83(18) . . ?
C11 C12 C13 108.1(2) . . ?
C11 C12 H12 125.9 . . ?
C13 C12 H12 125.9 . . ?
C14 C13 C12 107.7(2) . . ?
C14 C13 H13 126.1 . . ?
C12 C13 H13 126.1 . . ?
N3 C14 C13 106.6(2) . . ?
N3 C14 C15 120.88(19) . . ?
C13 C14 C15 132.5(2) . . ?
C16 C15 C14 109.63(18) . . ?
C16 C15 C24 109.65(19) . . ?
C14 C15 C24 109.1(2) . . ?
C16 C15 C25 110.83(19) . . ?
C14 C15 C25 109.40(19) . . ?
C24 C15 C25 108.1(2) . . ?
C17 C16 N4 106.94(19) . . ?
C17 C16 C15 131.2(2) . . ?
N4 C16 C15 121.76(19) . . ?
C16 C17 C18 108.0(2) . . ?
C16 C17 H17 126.0 . . ?
C18 C17 H17 126.0 . . ?
C19 C18 C17 108.1(2) . . ?
C19 C18 H18 125.9 . . ?
C17 C18 H18 125.9 . . ?
C18 C19 N4 106.82(19) . . ?
C18 C19 C20 129.75(19) . . ?
N4 C19 C20 123.39(18) . . ?
C1 C20 C19 111.00(17) . . ?
C1 C20 C68 108.56(17) . . ?
C19 C20 C68 110.96(17) . . ?
C1 C20 C26 107.97(17) . . ?
C19 C20 C26 107.94(17) . . ?
C68 C20 C26 110.37(17) . . ?
C5 C21 H21A 109.5 . . ?
C5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C5 C22 H22A 109.5 . . ?
C5 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C5 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C10 C23 H23A 109.5 . . ?
C10 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C10 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C15 C24 H24A 109.5 . . ?
C15 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C15 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C15 C25 H25A 109.5 . . ?
C15 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C15 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 117.2(2) . . ?
C28 C27 C10 120.91(19) . . ?
C32 C27 C10 121.7(2) . . ?
C27 C28 C29 122.2(2) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C30 C29 C28 119.4(2) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
O1 C30 C29 124.2(2) . . ?
O1 C30 C31 116.3(2) . . ?
C29 C30 C31 119.5(2) . . ?
C32 C31 C30 120.3(2) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C27 121.3(2) . . ?
C31 C32 H32 119.3 . . ?
C27 C32 H32 119.3 . . ?
O1 C33 C34 105.4(2) . . ?
O1 C33 H33A 110.7 . . ?
C34 C33 H33A 110.7 . . ?
O1 C33 H33B 110.7 . . ?
C34 C33 H33B 110.7 . . ?
H33A C33 H33B 108.8 . . ?
O2 C34 C33 106.3(2) . . ?
O2 C34 H34A 110.5 . . ?
C33 C34 H34A 110.5 . . ?
O2 C34 H34B 110.5 . . ?
C33 C34 H34B 110.5 . . ?
H34A C34 H34B 108.7 . . ?
C36 C35 C40 123.3(2) . . ?
C36 C35 O2 118.4(3) . . ?
C40 C35 O2 118.3(3) . . ?
C35 C36 C37 117.0(3) . . ?
C35 C36 C62 122.2(3) . . ?
C37 C36 C62 120.8(3) . . ?
C38 C37 C36 120.8(3) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C39 C38 C37 121.1(3) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C38 C39 C40 120.4(3) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C35 C40 C39 117.2(3) . . ?
C35 C40 C41 123.0(2) . . ?
C39 C40 C41 119.5(3) . . ?
C40 C41 C42 110.6(2) . . ?
C40 C41 H41A 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
C47 C42 C43 118.4(3) . . ?
C47 C42 C41 120.1(3) . . ?
C43 C42 C41 121.3(3) . . ?
O5 C43 C44 119.5(2) . . ?
O5 C43 C42 119.2(3) . . ?
C44 C43 C42 121.2(3) . . ?
C43 C44 C45 118.0(3) . . ?
C43 C44 C48 121.7(2) . . ?
C45 C44 C48 120.3(3) . . ?
C46 C45 C44 121.6(3) . . ?
C46 C45 H45 119.2 . . ?
C44 C45 H45 119.2 . . ?
C47 C46 C45 119.2(3) . . ?
C47 C46 H46 120.4 . . ?
C45 C46 H46 120.4 . . ?
C46 C47 C42 121.5(3) . . ?
C46 C47 H47 119.2 . . ?
C42 C47 H47 119.2 . . ?
C49 C48 C44 110.8(2) . . ?
C49 C48 H48A 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C44 C48 H48B 109.5 . . ?
H48A C48 H48B 108.1 . . ?
C50 C49 C54 116.9(2) . . ?
C50 C49 C48 122.2(2) . . ?
C54 C49 C48 120.8(2) . . ?
C49 C50 C51 123.0(2) . . ?
C49 C50 O3 118.3(2) . . ?
C51 C50 O3 118.6(2) . . ?
C52 C51 C50 117.5(2) . . ?
C52 C51 C55 120.2(3) . . ?
C50 C51 C55 122.2(3) . . ?
C53 C52 C51 120.7(3) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C54 C53 C52 120.6(2) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C53 C54 C49 121.1(2) . . ?
C53 C54 H54 119.5 . . ?
C49 C54 H54 119.5 . . ?
C51 C55 C56 114.1(2) . . ?
C51 C55 H55A 108.7 . . ?
C56 C55 H55A 108.7 . . ?
C51 C55 H55B 108.7 . . ?
C56 C55 H55B 108.7 . . ?
H55A C55 H55B 107.6 . . ?
C61 C56 C57 118.1(3) . . ?
C61 C56 C55 120.5(3) . . ?
C57 C56 C55 121.4(3) . . ?
O6 C57 C56 119.9(2) . . ?
O6 C57 C58 118.4(3) . . ?
C56 C57 C58 121.7(3) . . ?
C59 C58 C57 117.3(3) . . ?
C59 C58 C62 122.0(3) . . ?
C57 C58 C62 120.7(3) . . ?
C60 C59 C58 121.7(3) . . ?
C60 C59 H59 119.1 . . ?
C58 C59 H59 119.1 . . ?
C59 C60 C61 119.6(3) . . ?
C59 C60 H60 120.2 . . ?
C61 C60 H60 120.2 . . ?
C60 C61 C56 121.6(3) . . ?
C60 C61 H61 119.2 . . ?
C56 C61 H61 119.2 . . ?
C58 C62 C36 112.0(2) . . ?
C58 C62 H62A 109.2 . . ?
C36 C62 H62A 109.2 . . ?
C58 C62 H62B 109.2 . . ?
C36 C62 H62B 109.2 . . ?
H62A C62 H62B 107.9 . . ?
O3 C63 C64 105.5(2) . . ?
O3 C63 H63A 110.6 . . ?
C64 C63 H63A 110.6 . . ?
O3 C63 H63B 110.6 . . ?
C64 C63 H63B 110.6 . . ?
H63A C63 H63B 108.8 . . ?
O4 C64 C63 106.4(2) . . ?
O4 C64 H64A 110.4 . . ?
C63 C64 H64A 110.4 . . ?
O4 C64 H64B 110.4 . . ?
C63 C64 H64B 110.4 . . ?
H64A C64 H64B 108.6 . . ?
O4 C65 C70 124.4(2) . . ?
O4 C65 C66 116.5(2) . . ?
C70 C65 C66 119.1(2) . . ?
C65 C66 C67 120.7(2) . . ?
C65 C66 H66 119.6 . . ?
C67 C66 H66 119.6 . . ?
C66 C67 C68 121.6(2) . . ?
C66 C67 H67 119.2 . . ?
C68 C67 H67 119.2 . . ?
C69 C68 C67 116.7(2) . . ?
C69 C68 C20 123.09(19) . . ?
C67 C68 C20 120.13(19) . . ?
C68 C69 C70 122.0(2) . . ?
C68 C69 H69 119.0 . . ?
C70 C69 H69 119.0 . . ?
C65 C70 C69 119.8(2) . . ?
C65 C70 H70 120.1 . . ?
C69 C70 H70 120.1 . . ?
C1C O1C H1C 109.5 . . ?
O1C C1C C2C 114.7(3) . . ?
O1C C1C H1C1 108.6 . . ?
C2C C1C H1C1 108.6 . . ?
O1C C1C H1C2 108.6 . . ?
C2C C1C H1C2 108.6 . . ?
H1C1 C1C H1C2 107.6 . . ?
C1C C2C H2C1 109.5 . . ?
C1C C2C H2C2 109.5 . . ?
H2C1 C2C H2C2 109.5 . . ?
C1C C2C H2C3 109.5 . . ?
H2C1 C2C H2C3 109.5 . . ?
H2C2 C2C H2C3 109.5 . . ?
Cl1A C1A Cl3A 112.4(3) . . ?
Cl1A C1A Cl2A 110.7(3) . . ?
Cl3A C1A Cl2A 107.7(3) . . ?
Cl2B C1AA Cl1B 111.7(8) . . ?
Cl2B C1AA Cl3B 106.4(8) . . ?
Cl1B C1AA Cl3B 117.0(8) . . ?
C2B C1B O1B 117.4(8) . . ?
C2BA C1B O1B 114.6(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C2 0.3(2) . . . . ?
C4 N1 C1 C20 -177.15(18) . . . . ?
N1 C1 C2 C3 -0.1(2) . . . . ?
C20 C1 C2 C3 176.9(2) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C2 C3 C4 N1 0.2(2) . . . . ?
C2 C3 C4 C5 -179.0(2) . . . . ?
C1 N1 C4 C3 -0.3(2) . . . . ?
C1 N1 C4 C5 178.97(18) . . . . ?
C3 C4 C5 C6 157.5(2) . . . . ?
N1 C4 C5 C6 -21.6(3) . . . . ?
C3 C4 C5 C21 -82.2(3) . . . . ?
N1 C4 C5 C21 98.7(2) . . . . ?
C3 C4 C5 C22 35.8(3) . . . . ?
N1 C4 C5 C22 -143.2(2) . . . . ?
C9 N2 C6 C7 0.1(2) . . . . ?
C9 N2 C6 C5 179.60(18) . . . . ?
C4 C5 C6 C7 121.3(2) . . . . ?
C21 C5 C6 C7 0.4(3) . . . . ?
C22 C5 C6 C7 -118.2(3) . . . . ?
C4 C5 C6 N2 -58.1(2) . . . . ?
C21 C5 C6 N2 -178.94(18) . . . . ?
C22 C5 C6 N2 62.5(3) . . . . ?
N2 C6 C7 C8 -0.4(2) . . . . ?
C5 C6 C7 C8 -179.8(2) . . . . ?
C6 C7 C8 C9 0.6(3) . . . . ?
C7 C8 C9 N2 -0.5(2) . . . . ?
C7 C8 C9 C10 179.3(2) . . . . ?
C6 N2 C9 C8 0.2(2) . . . . ?
C6 N2 C9 C10 -179.61(18) . . . . ?
C8 C9 C10 C11 -177.5(2) . . . . ?
N2 C9 C10 C11 2.2(3) . . . . ?
C8 C9 C10 C27 -58.3(3) . . . . ?
N2 C9 C10 C27 121.5(2) . . . . ?
C8 C9 C10 C23 63.1(3) . . . . ?
N2 C9 C10 C23 -117.1(2) . . . . ?
C14 N3 C11 C12 -0.1(2) . . . . ?
C14 N3 C11 C10 -176.65(19) . . . . ?
C9 C10 C11 C12 -95.1(3) . . . . ?
C27 C10 C11 C12 144.7(2) . . . . ?
C23 C10 C11 C12 23.4(3) . . . . ?
C9 C10 C11 N3 80.5(2) . . . . ?
C27 C10 C11 N3 -39.6(3) . . . . ?
C23 C10 C11 N3 -160.99(19) . . . . ?
N3 C11 C12 C13 0.4(3) . . . . ?
C10 C11 C12 C13 176.5(2) . . . . ?
C11 C12 C13 C14 -0.6(3) . . . . ?
C11 N3 C14 C13 -0.3(3) . . . . ?
C11 N3 C14 C15 -178.21(19) . . . . ?
C12 C13 C14 N3 0.5(3) . . . . ?
C12 C13 C14 C15 178.1(2) . . . . ?
N3 C14 C15 C16 -24.9(3) . . . . ?
C13 C14 C15 C16 157.8(2) . . . . ?
N3 C14 C15 C24 95.2(2) . . . . ?
C13 C14 C15 C24 -82.1(3) . . . . ?
N3 C14 C15 C25 -146.7(2) . . . . ?
C13 C14 C15 C25 36.1(3) . . . . ?
C19 N4 C16 C17 -0.4(2) . . . . ?
C19 N4 C16 C15 176.38(19) . . . . ?
C14 C15 C16 C17 115.5(3) . . . . ?
C24 C15 C16 C17 -4.3(3) . . . . ?
C25 C15 C16 C17 -123.6(3) . . . . ?
C14 C15 C16 N4 -60.3(3) . . . . ?
C24 C15 C16 N4 179.8(2) . . . . ?
C25 C15 C16 N4 60.5(3) . . . . ?
N4 C16 C17 C18 -0.3(3) . . . . ?
C15 C16 C17 C18 -176.6(2) . . . . ?
C16 C17 C18 C19 0.8(3) . . . . ?
C17 C18 C19 N4 -1.0(3) . . . . ?
C17 C18 C19 C20 -178.6(2) . . . . ?
C16 N4 C19 C18 0.9(2) . . . . ?
C16 N4 C19 C20 178.61(18) . . . . ?
C2 C1 C20 C19 -100.8(3) . . . . ?
N1 C1 C20 C19 75.9(2) . . . . ?
C2 C1 C20 C68 137.0(2) . . . . ?
N1 C1 C20 C68 -46.3(3) . . . . ?
C2 C1 C20 C26 17.3(3) . . . . ?
N1 C1 C20 C26 -165.96(19) . . . . ?
C18 C19 C20 C1 -170.4(2) . . . . ?
N4 C19 C20 C1 12.4(3) . . . . ?
C18 C19 C20 C68 -49.6(3) . . . . ?
N4 C19 C20 C68 133.2(2) . . . . ?
C18 C19 C20 C26 71.5(3) . . . . ?
N4 C19 C20 C26 -105.7(2) . . . . ?
C11 C10 C27 C28 88.0(2) . . . . ?
C9 C10 C27 C28 -32.8(3) . . . . ?
C23 C10 C27 C28 -152.0(2) . . . . ?
C11 C10 C27 C32 -86.6(3) . . . . ?
C9 C10 C27 C32 152.5(2) . . . . ?
C23 C10 C27 C32 33.4(3) . . . . ?
C32 C27 C28 C29 0.0(4) . . . . ?
C10 C27 C28 C29 -174.9(2) . . . . ?
C27 C28 C29 C30 -0.3(4) . . . . ?
C33 O1 C30 C29 15.9(4) . . . . ?
C33 O1 C30 C31 -164.2(3) . . . . ?
C28 C29 C30 O1 179.9(2) . . . . ?
C28 C29 C30 C31 0.0(4) . . . . ?
O1 C30 C31 C32 -179.2(3) . . . . ?
C29 C30 C31 C32 0.8(5) . . . . ?
C30 C31 C32 C27 -1.2(5) . . . . ?
C28 C27 C32 C31 0.8(4) . . . . ?
C10 C27 C32 C31 175.6(3) . . . . ?
C30 O1 C33 C34 174.8(2) . . . . ?
C35 O2 C34 C33 170.7(3) . . . . ?
O1 C33 C34 O2 -163.7(2) . . . . ?
C34 O2 C35 C36 100.1(3) . . . . ?
C34 O2 C35 C40 -81.9(3) . . . . ?
C40 C35 C36 C37 3.8(4) . . . . ?
O2 C35 C36 C37 -178.2(2) . . . . ?
C40 C35 C36 C62 -174.1(2) . . . . ?
O2 C35 C36 C62 3.9(4) . . . . ?
C35 C36 C37 C38 -0.3(4) . . . . ?
C62 C36 C37 C38 177.6(3) . . . . ?
C36 C37 C38 C39 -2.0(4) . . . . ?
C37 C38 C39 C40 0.9(4) . . . . ?
C36 C35 C40 C39 -4.9(4) . . . . ?
O2 C35 C40 C39 177.2(2) . . . . ?
C36 C35 C40 C41 170.3(3) . . . . ?
O2 C35 C40 C41 -7.6(4) . . . . ?
C38 C39 C40 C35 2.4(4) . . . . ?
C38 C39 C40 C41 -173.0(3) . . . . ?
C35 C40 C41 C42 -99.4(3) . . . . ?
C39 C40 C41 C42 75.7(3) . . . . ?
C40 C41 C42 C47 -89.2(3) . . . . ?
C40 C41 C42 C43 86.9(3) . . . . ?
C47 C42 C43 O5 -178.9(3) . . . . ?
C41 C42 C43 O5 5.0(4) . . . . ?
C47 C42 C43 C44 -0.2(4) . . . . ?
C41 C42 C43 C44 -176.4(3) . . . . ?
O5 C43 C44 C45 -179.8(2) . . . . ?
C42 C43 C44 C45 1.6(4) . . . . ?
O5 C43 C44 C48 -3.2(4) . . . . ?
C42 C43 C44 C48 178.1(2) . . . . ?
C43 C44 C45 C46 -1.7(4) . . . . ?
C48 C44 C45 C46 -178.3(3) . . . . ?
C44 C45 C46 C47 0.4(5) . . . . ?
C45 C46 C47 C42 1.1(5) . . . . ?
C43 C42 C47 C46 -1.2(5) . . . . ?
C41 C42 C47 C46 175.0(3) . . . . ?
C43 C44 C48 C49 -89.7(3) . . . . ?
C45 C44 C48 C49 86.8(3) . . . . ?
C44 C48 C49 C50 96.0(3) . . . . ?
C44 C48 C49 C54 -79.6(3) . . . . ?
C54 C49 C50 C51 4.7(4) . . . . ?
C48 C49 C50 C51 -171.0(2) . . . . ?
C54 C49 C50 O3 -178.6(2) . . . . ?
C48 C49 C50 O3 5.7(3) . . . . ?
C63 O3 C50 C49 94.9(3) . . . . ?
C63 O3 C50 C51 -88.3(3) . . . . ?
C49 C50 C51 C52 -4.3(4) . . . . ?
O3 C50 C51 C52 179.0(2) . . . . ?
C49 C50 C51 C55 174.3(2) . . . . ?
O3 C50 C51 C55 -2.4(3) . . . . ?
C50 C51 C52 C53 1.0(4) . . . . ?
C55 C51 C52 C53 -177.7(2) . . . . ?
C51 C52 C53 C54 1.8(4) . . . . ?
C52 C53 C54 C49 -1.4(4) . . . . ?
C50 C49 C54 C53 -1.8(4) . . . . ?
C48 C49 C54 C53 174.0(2) . . . . ?
C52 C51 C55 C56 81.3(3) . . . . ?
C50 C51 C55 C56 -97.3(3) . . . . ?
C51 C55 C56 C61 -100.8(3) . . . . ?
C51 C55 C56 C57 80.6(4) . . . . ?
C61 C56 C57 O6 -177.5(3) . . . . ?
C55 C56 C57 O6 1.2(4) . . . . ?
C61 C56 C57 C58 0.6(4) . . . . ?
C55 C56 C57 C58 179.2(3) . . . . ?
O6 C57 C58 C59 176.9(3) . . . . ?
C56 C57 C58 C59 -1.2(4) . . . . ?
O6 C57 C58 C62 -4.9(4) . . . . ?
C56 C57 C58 C62 177.0(3) . . . . ?
C57 C58 C59 C60 0.6(5) . . . . ?
C62 C58 C59 C60 -177.6(3) . . . . ?
C58 C59 C60 C61 0.6(6) . . . . ?
C59 C60 C61 C56 -1.2(5) . . . . ?
C57 C56 C61 C60 0.6(5) . . . . ?
C55 C56 C61 C60 -178.0(3) . . . . ?
C59 C58 C62 C36 99.5(3) . . . . ?
C57 C58 C62 C36 -78.6(3) . . . . ?
C35 C36 C62 C58 103.4(3) . . . . ?
C37 C36 C62 C58 -74.3(3) . . . . ?
C50 O3 C63 C64 175.9(2) . . . . ?
C65 O4 C64 C63 168.4(2) . . . . ?
O3 C63 C64 O4 -160.7(2) . . . . ?
C64 O4 C65 C70 10.2(4) . . . . ?
C64 O4 C65 C66 -170.9(2) . . . . ?
O4 C65 C66 C67 178.6(2) . . . . ?
C70 C65 C66 C67 -2.5(4) . . . . ?
C65 C66 C67 C68 -0.2(4) . . . . ?
C66 C67 C68 C69 2.4(4) . . . . ?
C66 C67 C68 C20 179.2(2) . . . . ?
C1 C20 C68 C69 102.4(2) . . . . ?
C19 C20 C68 C69 -19.9(3) . . . . ?
C26 C20 C68 C69 -139.5(2) . . . . ?
C1 C20 C68 C67 -74.2(2) . . . . ?
C19 C20 C68 C67 163.5(2) . . . . ?
C26 C20 C68 C67 43.9(3) . . . . ?
C67 C68 C69 C70 -2.0(4) . . . . ?
C20 C68 C69 C70 -178.7(2) . . . . ?
O4 C65 C70 C69 -178.3(3) . . . . ?
C66 C65 C70 C69 2.9(4) . . . . ?
C68 C69 C70 C65 -0.6(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5O O2 0.84 2.11 2.944(3) 172 .
O6 H6O O2 0.84 2.28 2.835(3) 123 .
N2 H2N O1C 0.88 2.61 3.422(3) 154 .
N4 H4N O1C 0.88 2.19 3.039(3) 163 .

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.067
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_shelxl
_audit_block_doi                 10.5517/cc13dwgv
_database_code_depnum_ccdc_archive 'CCDC 1025277'
_audit_update_record             
;
2014-09-21 deposited with the CCDC.
2014-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ksk1615
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H68 N4 O6, C8 H20 N 1+, F 1-, 3 C H2 Cl2'
_chemical_formula_sum            'C81 H94 Cl6 F N5 O6'
_chemical_formula_weight         1465.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   18.1082(15)
_cell_length_b                   20.262(2)
_cell_length_c                   21.408(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.284(3)
_cell_angle_gamma                90.00
_cell_volume                     7577.0(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    107393
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       prisms
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3096
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
Abscor. T. Higashi (2001). The Rigaku Corporation, Tokyo, Japan.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku SCX-Mini With Mercury 2 CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17344
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         27.49
_reflns_number_total             17344
_reflns_number_gt                11861
_reflns_threshold_expression     >2sigma(I)


_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  ?


_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.

 
  Two molecules of what appeared to be diethyl ether were found to be 
badly disordered around crystallographic inversion centers.  Attempts 
to model the disorder were unsatisfactory.  The contributions to the 
scattering factors due to these solvent molecules were removed by use of 
the utility SQUEEZE (Sluis and Spek, 1990) in PLATON98 (Spek, 1998).  
PLATON98 was used as incorporated in WinGX (Farrugia, 1999).

;


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.025 0.000 0.500 371 63 ' '
2 -0.041 0.500 0.000 371 63 ' '
3 0.022 0.553 0.336 10 1 ' '
4 0.478 0.053 0.164 10 1 ' '
5 0.522 0.947 0.836 10 1 ' '
6 0.978 0.447 0.664 10 1 ' '
_platon_squeeze_details          
;
;





_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0528P)²+2.9759P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17344
_refine_ls_number_parameters     897
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0738
_refine_ls_wR_factor_ref         0.1789
_refine_ls_wR_factor_gt          0.1694
_refine_ls_goodness_of_fit_ref   1.390
_refine_ls_restrained_S_all      1.390
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.82240(13) 0.20396(13) 0.28394(12) 0.0275(6) Uani 1 1 d . . .
C2 C 0.87170(15) 0.15074(14) 0.29486(13) 0.0337(6) Uani 1 1 d . . .
H2 H 0.9065 0.1395 0.2702 0.040 Uiso 1 1 calc R . .
C3 C 0.86119(15) 0.11581(14) 0.34944(13) 0.0341(6) Uani 1 1 d . . .
H3 H 0.8876 0.0770 0.3677 0.041 Uiso 1 1 calc R . .
C4 C 0.80613(14) 0.14820(12) 0.37094(12) 0.0266(5) Uani 1 1 d . . .
C5 C 0.77137(14) 0.13394(13) 0.42728(13) 0.0295(6) Uani 1 1 d . . .
C6 C 0.79823(14) 0.18393(13) 0.48123(12) 0.0283(6) Uani 1 1 d . . .
C7 C 0.84284(16) 0.17775(14) 0.54353(13) 0.0355(6) Uani 1 1 d . . .
H7 H 0.8677 0.1386 0.5627 0.043 Uiso 1 1 calc R . .
C8 C 0.84537(16) 0.23986(14) 0.57432(13) 0.0360(6) Uani 1 1 d . . .
H8 H 0.8723 0.2497 0.6177 0.043 Uiso 1 1 calc R . .
C9 C 0.80208(14) 0.28339(13) 0.53046(12) 0.0283(6) Uani 1 1 d . . .
C10 C 0.77519(15) 0.35289(13) 0.53915(12) 0.0294(6) Uani 1 1 d . . .
C11 C 0.79515(13) 0.40337(12) 0.49355(11) 0.0237(5) Uani 1 1 d . . .
C12 C 0.83717(14) 0.46060(13) 0.50615(12) 0.0298(6) Uani 1 1 d . . .
H12 H 0.8668 0.4749 0.5474 0.036 Uiso 1 1 calc R . .
C13 C 0.82863(14) 0.49444(13) 0.44687(12) 0.0284(6) Uani 1 1 d . . .
H13 H 0.8515 0.5355 0.4414 0.034 Uiso 1 1 calc R . .
C14 C 0.78164(13) 0.45767(12) 0.39863(12) 0.0230(5) Uani 1 1 d . . .
C15 C 0.75101(13) 0.46972(12) 0.32633(12) 0.0240(5) Uani 1 1 d . . .
C16 C 0.78892(13) 0.42291(12) 0.28841(12) 0.0251(5) Uani 1 1 d . . .
C17 C 0.84144(14) 0.43395(14) 0.25344(13) 0.0307(6) Uani 1 1 d . . .
H17 H 0.8629 0.4754 0.2473 0.037 Uiso 1 1 calc R . .
C18 C 0.85792(15) 0.37273(14) 0.22826(13) 0.0334(6) Uani 1 1 d . . .
H18 H 0.8924 0.3659 0.2023 0.040 Uiso 1 1 calc R . .
C19 C 0.81522(13) 0.32487(13) 0.24799(11) 0.0260(5) Uani 1 1 d . . .
C20 C 0.80291(14) 0.25281(13) 0.22840(12) 0.0301(6) Uani 1 1 d . . .
C21 C 0.79770(17) 0.06448(14) 0.45437(15) 0.0410(7) Uani 1 1 d . . .
H21A H 0.8537 0.0634 0.4694 0.061 Uiso 1 1 calc R . .
H21B H 0.7802 0.0315 0.4202 0.061 Uiso 1 1 calc R . .
H21C H 0.7759 0.0546 0.4906 0.061 Uiso 1 1 calc R . .
C22 C 0.81143(18) 0.37442(16) 0.60961(12) 0.0403(7) Uani 1 1 d . . .
H22A H 0.7961 0.3437 0.6392 0.060 Uiso 1 1 calc R . .
H22B H 0.7939 0.4190 0.6163 0.060 Uiso 1 1 calc R . .
H22C H 0.8673 0.3743 0.6181 0.060 Uiso 1 1 calc R . .
C23 C 0.68647(16) 0.35230(15) 0.52680(14) 0.0387(7) Uani 1 1 d . . .
H23A H 0.6628 0.3394 0.4819 0.058 Uiso 1 1 calc R . .
H23B H 0.6688 0.3965 0.5346 0.058 Uiso 1 1 calc R . .
H23C H 0.6721 0.3207 0.5562 0.058 Uiso 1 1 calc R . .
C24 C 0.76971(15) 0.54133(13) 0.31141(13) 0.0323(6) Uani 1 1 d . . .
H24A H 0.8254 0.5475 0.3231 0.048 Uiso 1 1 calc R . .
H24B H 0.7469 0.5719 0.3365 0.048 Uiso 1 1 calc R . .
H24C H 0.7488 0.5501 0.2651 0.048 Uiso 1 1 calc R . .
C25 C 0.85216(18) 0.23693(16) 0.18140(14) 0.0414(7) Uani 1 1 d . . .
H25A H 0.9064 0.2427 0.2038 0.062 Uiso 1 1 calc R . .
H25B H 0.8382 0.2668 0.1441 0.062 Uiso 1 1 calc R . .
H25C H 0.8431 0.1912 0.1665 0.062 Uiso 1 1 calc R . .
C26 C 0.71711(16) 0.24356(16) 0.19126(14) 0.0421(7) Uani 1 1 d . . .
H26A H 0.7088 0.1983 0.1747 0.063 Uiso 1 1 calc R . .
H26B H 0.7036 0.2747 0.1550 0.063 Uiso 1 1 calc R . .
H26C H 0.6849 0.2519 0.2207 0.063 Uiso 1 1 calc R . .
C27 C 0.68304(14) 0.13330(12) 0.40417(12) 0.0276(5) Uani 1 1 d . . .
C28 C 0.64528(14) 0.11020(13) 0.34277(13) 0.0302(6) Uani 1 1 d . . .
H28 H 0.6746 0.0971 0.3141 0.036 Uiso 1 1 calc R . .
C29 C 0.56549(14) 0.10574(13) 0.32216(13) 0.0293(6) Uani 1 1 d . . .
H29 H 0.5412 0.0899 0.2800 0.035 Uiso 1 1 calc R . .
C30 C 0.52219(14) 0.12455(12) 0.36362(12) 0.0259(5) Uani 1 1 d . . .
C31 C 0.55892(15) 0.14831(14) 0.42521(13) 0.0329(6) Uani 1 1 d . . .
H31 H 0.5295 0.1617 0.4538 0.040 Uiso 1 1 calc R . .
C32 C 0.63776(15) 0.15252(14) 0.44484(12) 0.0322(6) Uani 1 1 d . . .
H32 H 0.6618 0.1688 0.4869 0.039 Uiso 1 1 calc R . .
C33 C 0.40348(14) 0.09946(13) 0.28659(13) 0.0289(6) Uani 1 1 d . . .
H33A H 0.4279 0.0591 0.2751 0.035 Uiso 1 1 calc R . .
H33B H 0.4041 0.1339 0.2540 0.035 Uiso 1 1 calc R . .
C34 C 0.32253(14) 0.08504(12) 0.28827(14) 0.0296(6) Uani 1 1 d . . .
H34A H 0.2967 0.0586 0.2498 0.036 Uiso 1 1 calc R . .
H34B H 0.3229 0.0589 0.3274 0.036 Uiso 1 1 calc R . .
C35 C 0.21650(14) 0.13655(12) 0.31263(12) 0.0249(5) Uani 1 1 d . . .
C36 C 0.22402(15) 0.14927(12) 0.37828(13) 0.0288(6) Uani 1 1 d . . .
C37 C 0.16140(17) 0.13400(14) 0.40217(15) 0.0384(7) Uani 1 1 d . . .
H37 H 0.1653 0.1399 0.4469 0.046 Uiso 1 1 calc R . .
C38 C 0.09353(18) 0.11031(14) 0.36183(17) 0.0446(8) Uani 1 1 d . . .
H38 H 0.0520 0.0992 0.3792 0.054 Uiso 1 1 calc R . .
C39 C 0.08658(16) 0.10299(13) 0.29642(16) 0.0390(7) Uani 1 1 d . . .
H39 H 0.0391 0.0890 0.2688 0.047 Uiso 1 1 calc R . .
C40 C 0.14787(14) 0.11564(12) 0.27012(13) 0.0282(6) Uani 1 1 d . . .
C41 C 0.29543(16) 0.18084(13) 0.42126(13) 0.0353(6) Uani 1 1 d . . .
H41A H 0.3377 0.1771 0.4001 0.042 Uiso 1 1 calc R . .
H41B H 0.3107 0.1567 0.4629 0.042 Uiso 1 1 calc R . .
C42 C 0.28279(14) 0.25339(13) 0.43443(12) 0.0283(6) Uani 1 1 d . . .
C43 C 0.28321(13) 0.30162(13) 0.38770(11) 0.0262(5) Uani 1 1 d . . .
C44 C 0.27435(13) 0.36889(13) 0.40005(12) 0.0265(5) Uani 1 1 d . . .
C45 C 0.26362(14) 0.38645(13) 0.46021(12) 0.0290(6) Uani 1 1 d . . .
H45 H 0.2573 0.4317 0.4693 0.035 Uiso 1 1 calc R . .
C46 C 0.26201(14) 0.33932(14) 0.50723(12) 0.0301(6) Uani 1 1 d . . .
H46 H 0.2542 0.3521 0.5477 0.036 Uiso 1 1 calc R . .
C47 C 0.27195(14) 0.27331(14) 0.49394(12) 0.0295(6) Uani 1 1 d . . .
H47 H 0.2714 0.2410 0.5260 0.035 Uiso 1 1 calc R . .
C48 C 0.27572(15) 0.42077(13) 0.34892(12) 0.0310(6) Uani 1 1 d . . .
H48A H 0.2810 0.4651 0.3690 0.037 Uiso 1 1 calc R . .
H48B H 0.3206 0.4132 0.3316 0.037 Uiso 1 1 calc R . .
C49 C 0.20290(14) 0.41824(12) 0.29369(12) 0.0248(5) Uani 1 1 d . . .
C50 C 0.20200(13) 0.39380(12) 0.23254(12) 0.0228(5) Uani 1 1 d . . .
C51 C 0.13395(14) 0.38300(12) 0.18500(12) 0.0255(5) Uani 1 1 d . . .
C52 C 0.06544(14) 0.40159(13) 0.19842(12) 0.0298(6) Uani 1 1 d . . .
H52 H 0.0184 0.3950 0.1666 0.036 Uiso 1 1 calc R . .
C53 C 0.06512(14) 0.42955(13) 0.25749(13) 0.0296(6) Uani 1 1 d . . .
H53 H 0.0184 0.4437 0.2654 0.035 Uiso 1 1 calc R . .
C54 C 0.13351(15) 0.43668(12) 0.30495(13) 0.0282(6) Uani 1 1 d . . .
H54 H 0.1330 0.4545 0.3459 0.034 Uiso 1 1 calc R . .
C55 C 0.13110(16) 0.34635(14) 0.12174(13) 0.0343(6) Uani 1 1 d . . .
H55A H 0.1030 0.3733 0.0845 0.041 Uiso 1 1 calc R . .
H55B H 0.1838 0.3396 0.1178 0.041 Uiso 1 1 calc R . .
C56 C 0.09188(15) 0.28023(14) 0.12036(12) 0.0308(6) Uani 1 1 d . . .
C57 C 0.13033(14) 0.22807(13) 0.15802(12) 0.0274(6) Uani 1 1 d . . .
C58 C 0.09489(14) 0.16647(13) 0.15891(13) 0.0302(6) Uani 1 1 d . . .
C59 C 0.01971(15) 0.15897(15) 0.12120(14) 0.0381(7) Uani 1 1 d . . .
H59 H -0.0054 0.1179 0.1218 0.046 Uiso 1 1 calc R . .
C60 C -0.01927(16) 0.20956(15) 0.08298(14) 0.0404(7) Uani 1 1 d . . .
H60 H -0.0701 0.2030 0.0571 0.048 Uiso 1 1 calc R . .
C61 C 0.01655(15) 0.26992(15) 0.08279(13) 0.0348(6) Uani 1 1 d . . .
H61 H -0.0102 0.3049 0.0569 0.042 Uiso 1 1 calc R . .
C62 C 0.13801(15) 0.10921(14) 0.19759(14) 0.0355(6) Uani 1 1 d . . .
H62A H 0.1892 0.1060 0.1893 0.043 Uiso 1 1 calc R . .
H62B H 0.1102 0.0678 0.1822 0.043 Uiso 1 1 calc R . .
C63 C 0.29813(14) 0.43142(13) 0.18515(13) 0.0283(6) Uani 1 1 d . . .
H63A H 0.2882 0.4745 0.2031 0.034 Uiso 1 1 calc R . .
H63B H 0.2694 0.4301 0.1389 0.034 Uiso 1 1 calc R . .
C64 C 0.38278(14) 0.42425(13) 0.19116(12) 0.0267(5) Uani 1 1 d . . .
H64A H 0.3954 0.3775 0.1851 0.032 Uiso 1 1 calc R . .
H64B H 0.3974 0.4512 0.1578 0.032 Uiso 1 1 calc R . .
C65 C 0.50154(13) 0.45117(12) 0.26725(12) 0.0247(5) Uani 1 1 d . . .
C66 C 0.54461(14) 0.43537(13) 0.22414(12) 0.0279(6) Uani 1 1 d . . .
H66 H 0.5199 0.4207 0.1816 0.034 Uiso 1 1 calc R . .
C67 C 0.62407(14) 0.44121(13) 0.24361(12) 0.0297(6) Uani 1 1 d . . .
H67 H 0.6528 0.4305 0.2137 0.036 Uiso 1 1 calc R . .
C68 C 0.66253(13) 0.46208(12) 0.30515(12) 0.0239(5) Uani 1 1 d . . .
C69 C 0.61855(14) 0.47907(12) 0.34733(13) 0.0283(6) Uani 1 1 d . . .
H69 H 0.6433 0.4947 0.3895 0.034 Uiso 1 1 calc R . .
C70 C 0.53904(14) 0.47362(13) 0.32890(13) 0.0302(6) Uani 1 1 d . . .
H70 H 0.5103 0.4853 0.3585 0.036 Uiso 1 1 calc R . .
C71 C 0.96266(16) 0.25244(15) 0.44985(14) 0.0395(7) Uani 1 1 d . . .
H71A H 0.9234 0.2654 0.4722 0.047 Uiso 1 1 calc R . .
H71B H 0.9355 0.2381 0.4056 0.047 Uiso 1 1 calc R . .
C72 C 1.00695(19) 0.19450(16) 0.48530(17) 0.0498(8) Uani 1 1 d . . .
H72A H 1.0506 0.1851 0.4677 0.075 Uiso 1 1 calc R . .
H72B H 0.9735 0.1557 0.4798 0.075 Uiso 1 1 calc R . .
H72C H 1.0256 0.2050 0.5315 0.075 Uiso 1 1 calc R . .
C73 C 1.05953(15) 0.33345(15) 0.51149(13) 0.0359(6) Uani 1 1 d . . .
H73A H 1.0948 0.2967 0.5294 0.043 Uiso 1 1 calc R . .
H73B H 1.0913 0.3718 0.5062 0.043 Uiso 1 1 calc R . .
C74 C 1.01601(17) 0.35146(17) 0.56032(14) 0.0453(8) Uani 1 1 d . . .
H74A H 0.9839 0.3902 0.5450 0.068 Uiso 1 1 calc R . .
H74B H 1.0523 0.3616 0.6020 0.068 Uiso 1 1 calc R . .
H74C H 0.9836 0.3143 0.5657 0.068 Uiso 1 1 calc R . .
C75 C 1.06729(14) 0.29866(14) 0.40457(13) 0.0334(6) Uani 1 1 d . . .
H75A H 1.0989 0.3385 0.4047 0.040 Uiso 1 1 calc R . .
H75B H 1.1021 0.2630 0.4262 0.040 Uiso 1 1 calc R . .
C76 C 1.03235(16) 0.27858(14) 0.33489(13) 0.0360(6) Uani 1 1 d . . .
H76A H 1.0024 0.2381 0.3338 0.054 Uiso 1 1 calc R . .
H76B H 1.0732 0.2707 0.3135 0.054 Uiso 1 1 calc R . .
H76C H 0.9989 0.3139 0.3123 0.054 Uiso 1 1 calc R . .
C77 C 0.95492(15) 0.36728(14) 0.41409(14) 0.0350(6) Uani 1 1 d . . .
H77A H 0.9270 0.3531 0.3699 0.042 Uiso 1 1 calc R . .
H77B H 0.9169 0.3724 0.4396 0.042 Uiso 1 1 calc R . .
C78 C 0.99094(16) 0.43338(15) 0.40963(15) 0.0400(7) Uani 1 1 d . . .
H78A H 1.0093 0.4524 0.4531 0.060 Uiso 1 1 calc R . .
H78B H 0.9529 0.4629 0.3824 0.060 Uiso 1 1 calc R . .
H78C H 1.0341 0.4279 0.3905 0.060 Uiso 1 1 calc R . .
N1 N 0.78334(11) 0.20177(10) 0.33148(10) 0.0259(5) Uani 1 1 d . . .
H1N H 0.7488 0.2307 0.3358 0.031 Uiso 1 1 calc R . .
N2 N 0.77427(11) 0.24848(10) 0.47380(10) 0.0260(5) Uani 1 1 d . . .
H2N H 0.7451 0.2653 0.4378 0.031 Uiso 1 1 calc R . .
N3 N 0.76213(11) 0.40212(10) 0.42762(9) 0.0228(4) Uani 1 1 d . . .
H3N H 0.7327 0.3702 0.4070 0.027 Uiso 1 1 calc R . .
N4 N 0.77407(11) 0.35625(10) 0.28530(9) 0.0240(4) Uani 1 1 d . . .
H4N H 0.7427 0.3363 0.3044 0.029 Uiso 1 1 calc R . .
N5 N 1.01104(12) 0.31312(11) 0.44481(11) 0.0307(5) Uani 1 1 d . . .
O4 O 0.42316(9) 0.44624(9) 0.25443(8) 0.0279(4) Uani 1 1 d . . .
O1 O 0.44374(10) 0.12179(9) 0.34984(8) 0.0305(4) Uani 1 1 d . . .
O2 O 0.28092(9) 0.14587(8) 0.28890(8) 0.0258(4) Uani 1 1 d . . .
O3 O 0.27211(9) 0.37859(8) 0.21976(8) 0.0264(4) Uani 1 1 d . . .
O6 O 0.20476(9) 0.23812(9) 0.19203(9) 0.0307(4) Uani 1 1 d . . .
H6 H 0.2194 0.2066 0.2179 0.046 Uiso 1 1 calc R . .
O5 O 0.29271(11) 0.28227(8) 0.32915(8) 0.0299(4) Uani 1 1 d . . .
H5 H 0.3057 0.3149 0.3103 0.045 Uiso 1 1 calc R . .
F1 F 0.69160(7) 0.29754(7) 0.35858(6) 0.0257(3) Uani 1 1 d . . .
Cl1 Cl 0.48070(9) 0.31251(8) 0.39411(8) 0.0714(4) Uani 0.65 1 d PDU A 1
Cl2 Cl 0.45717(9) 0.26855(7) 0.26136(8) 0.0678(4) Uani 0.65 1 d PDU A 1
C1A C 0.5255(3) 0.2926(2) 0.3328(2) 0.0492(13) Uani 0.65 1 d PDU A 1
H1A1 H 0.5624 0.2562 0.3477 0.059 Uiso 0.65 1 calc PR A 1
H1A2 H 0.5542 0.3314 0.3237 0.059 Uiso 0.65 1 calc PR A 1
Cl1A Cl 0.45110(15) 0.28545(14) 0.31117(17) 0.0654(7) Uani 0.35 1 d PDU B 2
Cl2A Cl 0.51979(15) 0.24836(17) 0.20855(14) 0.0755(8) Uani 0.35 1 d PDU B 2
C1B C 0.5372(4) 0.2767(4) 0.2881(3) 0.042(2) Uani 0.35 1 d PDU B 2
H1B1 H 0.5637 0.3199 0.2920 0.051 Uiso 0.35 1 calc PR B 2
H1B2 H 0.5712 0.2453 0.3176 0.051 Uiso 0.35 1 calc PR B 2
Cl1C Cl 0.42468(7) 0.47320(8) 0.48512(7) 0.1074(5) Uani 1 1 d DU C -1
C1C C 0.4788(4) 0.5457(3) 0.5030(4) 0.064(2) Uani 0.50 1 d PDU C -1
H1C1 H 0.4661 0.5745 0.4642 0.077 Uiso 0.50 1 d PR C -1
H1C2 H 0.4668 0.5699 0.5393 0.077 Uiso 0.50 1 d PR C -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.380(4) . ?
C1 N1 1.385(3) . ?
C1 C20 1.515(4) . ?
C2 C3 1.421(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.371(4) . ?
C3 H3 0.9500 . ?
C4 N1 1.371(3) . ?
C4 C5 1.528(4) . ?
C5 C6 1.517(4) . ?
C5 C27 1.545(3) . ?
C5 C21 1.549(4) . ?
C6 C7 1.371(4) . ?
C6 N2 1.374(3) . ?
C7 C8 1.416(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.373(4) . ?
C8 H8 0.9500 . ?
C9 N2 1.380(3) . ?
C9 C10 1.517(4) . ?
C10 C11 1.522(4) . ?
C10 C22 1.541(4) . ?
C10 C23 1.558(4) . ?
C11 C12 1.374(3) . ?
C11 N3 1.380(3) . ?
C12 C13 1.414(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.372(3) . ?
C13 H13 0.9500 . ?
C14 N3 1.376(3) . ?
C14 C15 1.520(3) . ?
C15 C16 1.524(3) . ?
C15 C24 1.542(3) . ?
C15 C68 1.554(3) . ?
C16 C17 1.375(3) . ?
C16 N4 1.375(3) . ?
C17 C18 1.415(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.374(4) . ?
C18 H18 0.9500 . ?
C19 N4 1.383(3) . ?
C19 C20 1.519(4) . ?
C20 C25 1.544(4) . ?
C20 C26 1.559(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
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 C28 1.393(4) . ?
C27 C32 1.400(4) . ?
C28 C29 1.398(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(3) . ?
C29 H29 0.9500 . ?
C30 O1 1.374(3) . ?
C30 C31 1.396(4) . ?
C31 C32 1.381(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 O1 1.431(3) . ?
C33 C34 1.504(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O2 1.446(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C40 1.398(3) . ?
C35 C36 1.400(4) . ?
C35 O2 1.403(3) . ?
C36 C37 1.396(4) . ?
C36 C41 1.517(4) . ?
C37 C38 1.388(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.381(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.394(4) . ?
C39 H39 0.9500 . ?
C40 C62 1.521(4) . ?
C41 C42 1.525(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C47 1.399(4) . ?
C42 C43 1.400(4) . ?
C43 O5 1.367(3) . ?
C43 C44 1.406(4) . ?
C44 C45 1.398(3) . ?
C44 C48 1.523(4) . ?
C45 C46 1.393(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.389(4) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.522(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C54 1.391(3) . ?
C49 C50 1.396(3) . ?
C50 C51 1.393(3) . ?
C50 O3 1.402(3) . ?
C51 C52 1.397(3) . ?
C51 C55 1.533(4) . ?
C52 C53 1.387(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.387(4) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.513(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.398(4) . ?
C56 C61 1.405(4) . ?
C57 O6 1.368(3) . ?
C57 C58 1.406(4) . ?
C58 C59 1.396(4) . ?
C58 C62 1.517(4) . ?
C59 C60 1.383(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.385(4) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 O3 1.450(3) . ?
C63 C64 1.511(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 O4 1.430(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 O4 1.376(3) . ?
C65 C70 1.392(4) . ?
C65 C66 1.394(3) . ?
C66 C67 1.393(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.384(4) . ?
C67 H67 0.9500 . ?
C68 C69 1.395(3) . ?
C69 C70 1.393(3) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C72 1.509(4) . ?
C71 N5 1.530(3) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.510(4) . ?
C73 N5 1.522(3) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.514(4) . ?
C75 N5 1.526(3) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.504(4) . ?
C77 N5 1.522(4) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
N1 H1N 0.8800 . ?
N2 H2N 0.8800 . ?
N3 H3N 0.8800 . ?
N4 H4N 0.8800 . ?
O6 H6 0.8400 . ?
O5 H5 0.8400 . ?
Cl1 C1A 1.762(5) . ?
Cl2 C1A 1.764(4) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
Cl1A C1B 1.765(6) . ?
Cl2A C1B 1.745(6) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
Cl1C C1C 1.752(6) . ?
C1C H1C1 0.9900 . ?
C1C H1C2 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N1 106.5(2) . . ?
C2 C1 C20 130.5(2) . . ?
N1 C1 C20 122.6(2) . . ?
C1 C2 C3 107.9(2) . . ?
C1 C2 H2 126.0 . . ?
C3 C2 H2 126.0 . . ?
C4 C3 C2 107.7(2) . . ?
C4 C3 H3 126.1 . . ?
C2 C3 H3 126.1 . . ?
N1 C4 C3 107.4(2) . . ?
N1 C4 C5 121.1(2) . . ?
C3 C4 C5 131.5(2) . . ?
C6 C5 C4 111.0(2) . . ?
C6 C5 C27 110.3(2) . . ?
C4 C5 C27 110.9(2) . . ?
C6 C5 C21 108.4(2) . . ?
C4 C5 C21 108.5(2) . . ?
C27 C5 C21 107.6(2) . . ?
C7 C6 N2 106.7(2) . . ?
C7 C6 C5 131.9(2) . . ?
N2 C6 C5 121.3(2) . . ?
C6 C7 C8 108.1(2) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 H7 126.0 . . ?
C9 C8 C7 108.1(2) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
C8 C9 N2 106.4(2) . . ?
C8 C9 C10 131.0(2) . . ?
N2 C9 C10 121.9(2) . . ?
C9 C10 C11 114.0(2) . . ?
C9 C10 C22 108.4(2) . . ?
C11 C10 C22 109.0(2) . . ?
C9 C10 C23 108.8(2) . . ?
C11 C10 C23 107.8(2) . . ?
C22 C10 C23 108.8(2) . . ?
C12 C11 N3 106.5(2) . . ?
C12 C11 C10 130.9(2) . . ?
N3 C11 C10 122.1(2) . . ?
C11 C12 C13 108.0(2) . . ?
C11 C12 H12 126.0 . . ?
C13 C12 H12 126.0 . . ?
C14 C13 C12 108.2(2) . . ?
C14 C13 H13 125.9 . . ?
C12 C13 H13 125.9 . . ?
C13 C14 N3 106.7(2) . . ?
C13 C14 C15 131.8(2) . . ?
N3 C14 C15 121.5(2) . . ?
C14 C15 C16 110.35(19) . . ?
C14 C15 C24 108.7(2) . . ?
C16 C15 C24 108.7(2) . . ?
C14 C15 C68 110.65(19) . . ?
C16 C15 C68 110.92(19) . . ?
C24 C15 C68 107.40(19) . . ?
C17 C16 N4 106.7(2) . . ?
C17 C16 C15 131.5(2) . . ?
N4 C16 C15 121.8(2) . . ?
C16 C17 C18 108.1(2) . . ?
C16 C17 H17 126.0 . . ?
C18 C17 H17 126.0 . . ?
C19 C18 C17 108.0(2) . . ?
C19 C18 H18 126.0 . . ?
C17 C18 H18 126.0 . . ?
C18 C19 N4 106.6(2) . . ?
C18 C19 C20 130.3(2) . . ?
N4 C19 C20 122.6(2) . . ?
C1 C20 C19 115.1(2) . . ?
C1 C20 C25 108.7(2) . . ?
C19 C20 C25 108.2(2) . . ?
C1 C20 C26 108.4(2) . . ?
C19 C20 C26 108.1(2) . . ?
C25 C20 C26 108.2(2) . . ?
C5 C21 H21A 109.5 . . ?
C5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C10 C22 H22A 109.5 . . ?
C10 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C10 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C10 C23 H23A 109.5 . . ?
C10 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C10 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C15 C24 H24A 109.5 . . ?
C15 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C15 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 117.3(2) . . ?
C28 C27 C5 120.9(2) . . ?
C32 C27 C5 121.7(2) . . ?
C27 C28 C29 121.9(2) . . ?
C27 C28 H28 119.0 . . ?
C29 C28 H28 119.0 . . ?
C30 C29 C28 119.5(2) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
O1 C30 C29 125.4(2) . . ?
O1 C30 C31 115.1(2) . . ?
C29 C30 C31 119.4(2) . . ?
C32 C31 C30 120.4(2) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C27 121.5(2) . . ?
C31 C32 H32 119.3 . . ?
C27 C32 H32 119.3 . . ?
O1 C33 C34 107.2(2) . . ?
O1 C33 H33A 110.3 . . ?
C34 C33 H33A 110.3 . . ?
O1 C33 H33B 110.3 . . ?
C34 C33 H33B 110.3 . . ?
H33A C33 H33B 108.5 . . ?
O2 C34 C33 110.4(2) . . ?
O2 C34 H34A 109.6 . . ?
C33 C34 H34A 109.6 . . ?
O2 C34 H34B 109.6 . . ?
C33 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C40 C35 C36 122.9(2) . . ?
C40 C35 O2 119.1(2) . . ?
C36 C35 O2 118.0(2) . . ?
C37 C36 C35 117.0(2) . . ?
C37 C36 C41 121.1(2) . . ?
C35 C36 C41 121.9(2) . . ?
C38 C37 C36 121.3(3) . . ?
C38 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
C39 C38 C37 119.8(3) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C40 121.4(3) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 H39 119.3 . . ?
C39 C40 C35 117.3(2) . . ?
C39 C40 C62 120.3(2) . . ?
C35 C40 C62 122.4(2) . . ?
C36 C41 C42 111.9(2) . . ?
C36 C41 H41A 109.2 . . ?
C42 C41 H41A 109.2 . . ?
C36 C41 H41B 109.2 . . ?
C42 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
C47 C42 C43 118.5(2) . . ?
C47 C42 C41 120.7(2) . . ?
C43 C42 C41 120.7(2) . . ?
O5 C43 C42 118.7(2) . . ?
O5 C43 C44 119.9(2) . . ?
C42 C43 C44 121.3(2) . . ?
C45 C44 C43 118.1(2) . . ?
C45 C44 C48 121.3(2) . . ?
C43 C44 C48 120.7(2) . . ?
C46 C45 C44 121.7(2) . . ?
C46 C45 H45 119.1 . . ?
C44 C45 H45 119.1 . . ?
C47 C46 C45 118.9(2) . . ?
C47 C46 H46 120.5 . . ?
C45 C46 H46 120.5 . . ?
C46 C47 C42 121.4(2) . . ?
C46 C47 H47 119.3 . . ?
C42 C47 H47 119.3 . . ?
C49 C48 C44 111.1(2) . . ?
C49 C48 H48A 109.4 . . ?
C44 C48 H48A 109.4 . . ?
C49 C48 H48B 109.4 . . ?
C44 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
C54 C49 C50 118.0(2) . . ?
C54 C49 C48 119.6(2) . . ?
C50 C49 C48 122.3(2) . . ?
C51 C50 C49 122.0(2) . . ?
C51 C50 O3 119.7(2) . . ?
C49 C50 O3 118.3(2) . . ?
C50 C51 C52 118.0(2) . . ?
C50 C51 C55 122.6(2) . . ?
C52 C51 C55 119.2(2) . . ?
C53 C52 C51 121.0(2) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C54 C53 C52 119.5(2) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C53 C54 C49 121.2(2) . . ?
C53 C54 H54 119.4 . . ?
C49 C54 H54 119.4 . . ?
C56 C55 C51 110.6(2) . . ?
C56 C55 H55A 109.5 . . ?
C51 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C51 C55 H55B 109.5 . . ?
H55A C55 H55B 108.1 . . ?
C57 C56 C61 118.6(2) . . ?
C57 C56 C55 119.9(2) . . ?
C61 C56 C55 121.5(3) . . ?
O6 C57 C56 117.7(2) . . ?
O6 C57 C58 120.9(2) . . ?
C56 C57 C58 121.3(2) . . ?
C59 C58 C57 117.9(3) . . ?
C59 C58 C62 121.0(2) . . ?
C57 C58 C62 121.0(2) . . ?
C60 C59 C58 121.9(3) . . ?
C60 C59 H59 119.0 . . ?
C58 C59 H59 119.0 . . ?
C59 C60 C61 119.3(3) . . ?
C59 C60 H60 120.3 . . ?
C61 C60 H60 120.3 . . ?
C60 C61 C56 121.0(3) . . ?
C60 C61 H61 119.5 . . ?
C56 C61 H61 119.5 . . ?
C58 C62 C40 113.4(2) . . ?
C58 C62 H62A 108.9 . . ?
C40 C62 H62A 108.9 . . ?
C58 C62 H62B 108.9 . . ?
C40 C62 H62B 108.9 . . ?
H62A C62 H62B 107.7 . . ?
O3 C63 C64 110.2(2) . . ?
O3 C63 H63A 109.6 . . ?
C64 C63 H63A 109.6 . . ?
O3 C63 H63B 109.6 . . ?
C64 C63 H63B 109.6 . . ?
H63A C63 H63B 108.1 . . ?
O4 C64 C63 107.7(2) . . ?
O4 C64 H64A 110.2 . . ?
C63 C64 H64A 110.2 . . ?
O4 C64 H64B 110.2 . . ?
C63 C64 H64B 110.2 . . ?
H64A C64 H64B 108.5 . . ?
O4 C65 C70 115.6(2) . . ?
O4 C65 C66 125.4(2) . . ?
C70 C65 C66 119.0(2) . . ?
C67 C66 C65 119.8(2) . . ?
C67 C66 H66 120.1 . . ?
C65 C66 H66 120.1 . . ?
C68 C67 C66 122.1(2) . . ?
C68 C67 H67 118.9 . . ?
C66 C67 H67 118.9 . . ?
C67 C68 C69 117.5(2) . . ?
C67 C68 C15 122.0(2) . . ?
C69 C68 C15 120.5(2) . . ?
C70 C69 C68 121.4(2) . . ?
C70 C69 H69 119.3 . . ?
C68 C69 H69 119.3 . . ?
C65 C70 C69 120.2(2) . . ?
C65 C70 H70 119.9 . . ?
C69 C70 H70 119.9 . . ?
C72 C71 N5 115.0(2) . . ?
C72 C71 H71A 108.5 . . ?
N5 C71 H71A 108.5 . . ?
C72 C71 H71B 108.5 . . ?
N5 C71 H71B 108.5 . . ?
H71A C71 H71B 107.5 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 N5 115.9(2) . . ?
C74 C73 H73A 108.3 . . ?
N5 C73 H73A 108.3 . . ?
C74 C73 H73B 108.3 . . ?
N5 C73 H73B 108.3 . . ?
H73A C73 H73B 107.4 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 N5 116.1(2) . . ?
C76 C75 H75A 108.3 . . ?
N5 C75 H75A 108.3 . . ?
C76 C75 H75B 108.3 . . ?
N5 C75 H75B 108.3 . . ?
H75A C75 H75B 107.4 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 N5 114.7(2) . . ?
C78 C77 H77A 108.6 . . ?
N5 C77 H77A 108.6 . . ?
C78 C77 H77B 108.6 . . ?
N5 C77 H77B 108.6 . . ?
H77A C77 H77B 107.6 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C4 N1 C1 110.4(2) . . ?
C4 N1 H1N 124.8 . . ?
C1 N1 H1N 124.8 . . ?
C6 N2 C9 110.8(2) . . ?
C6 N2 H2N 124.6 . . ?
C9 N2 H2N 124.6 . . ?
C14 N3 C11 110.7(2) . . ?
C14 N3 H3N 124.7 . . ?
C11 N3 H3N 124.7 . . ?
C16 N4 C19 110.6(2) . . ?
C16 N4 H4N 124.7 . . ?
C19 N4 H4N 124.7 . . ?
C77 N5 C73 111.4(2) . . ?
C77 N5 C75 111.3(2) . . ?
C73 N5 C75 105.99(19) . . ?
C77 N5 C71 106.3(2) . . ?
C73 N5 C71 110.5(2) . . ?
C75 N5 C71 111.4(2) . . ?
C65 O4 C64 117.02(18) . . ?
C30 O1 C33 117.13(19) . . ?
C35 O2 C34 111.94(18) . . ?
C50 O3 C63 111.75(18) . . ?
C57 O6 H6 109.5 . . ?
C43 O5 H5 109.5 . . ?
Cl1 C1A Cl2 110.7(3) . . ?
Cl1 C1A H1A1 109.5 . . ?
Cl2 C1A H1A1 109.5 . . ?
Cl1 C1A H1A2 109.5 . . ?
Cl2 C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 108.1 . . ?
Cl2A C1B Cl1A 111.1(4) . . ?
Cl2A C1B H1B1 109.4 . . ?
Cl1A C1B H1B1 109.4 . . ?
Cl2A C1B H1B2 109.4 . . ?
Cl1A C1B H1B2 109.4 . . ?
H1B1 C1B H1B2 108.0 . . ?
Cl1C C1C H1C1 108.5 . . ?
Cl1C C1C H1C2 111.1 . . ?
H1C1 C1C H1C2 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 0.7(3) . . . . ?
C20 C1 C2 C3 -172.1(2) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C2 C3 C4 N1 -0.4(3) . . . . ?
C2 C3 C4 C5 -179.9(2) . . . . ?
N1 C4 C5 C6 -71.0(3) . . . . ?
C3 C4 C5 C6 108.5(3) . . . . ?
N1 C4 C5 C27 52.0(3) . . . . ?
C3 C4 C5 C27 -128.5(3) . . . . ?
N1 C4 C5 C21 170.0(2) . . . . ?
C3 C4 C5 C21 -10.5(4) . . . . ?
C4 C5 C6 C7 -114.3(3) . . . . ?
C27 C5 C6 C7 122.4(3) . . . . ?
C21 C5 C6 C7 4.8(4) . . . . ?
C4 C5 C6 N2 69.9(3) . . . . ?
C27 C5 C6 N2 -53.4(3) . . . . ?
C21 C5 C6 N2 -171.0(2) . . . . ?
N2 C6 C7 C8 0.4(3) . . . . ?
C5 C6 C7 C8 -175.9(3) . . . . ?
C6 C7 C8 C9 0.1(3) . . . . ?
C7 C8 C9 N2 -0.5(3) . . . . ?
C7 C8 C9 C10 170.0(3) . . . . ?
C8 C9 C10 C11 126.9(3) . . . . ?
N2 C9 C10 C11 -63.9(3) . . . . ?
C8 C9 C10 C22 5.3(4) . . . . ?
N2 C9 C10 C22 174.5(2) . . . . ?
C8 C9 C10 C23 -112.8(3) . . . . ?
N2 C9 C10 C23 56.4(3) . . . . ?
C9 C10 C11 C12 -121.6(3) . . . . ?
C22 C10 C11 C12 -0.4(4) . . . . ?
C23 C10 C11 C12 117.6(3) . . . . ?
C9 C10 C11 N3 67.8(3) . . . . ?
C22 C10 C11 N3 -171.0(2) . . . . ?
C23 C10 C11 N3 -53.0(3) . . . . ?
N3 C11 C12 C13 0.5(3) . . . . ?
C10 C11 C12 C13 -171.2(2) . . . . ?
C11 C12 C13 C14 -0.1(3) . . . . ?
C12 C13 C14 N3 -0.4(3) . . . . ?
C12 C13 C14 C15 178.4(2) . . . . ?
C13 C14 C15 C16 109.2(3) . . . . ?
N3 C14 C15 C16 -72.1(3) . . . . ?
C13 C14 C15 C24 -9.9(4) . . . . ?
N3 C14 C15 C24 168.7(2) . . . . ?
C13 C14 C15 C68 -127.6(3) . . . . ?
N3 C14 C15 C68 51.0(3) . . . . ?
C14 C15 C16 C17 -109.2(3) . . . . ?
C24 C15 C16 C17 9.9(4) . . . . ?
C68 C15 C16 C17 127.8(3) . . . . ?
C14 C15 C16 N4 69.6(3) . . . . ?
C24 C15 C16 N4 -171.2(2) . . . . ?
C68 C15 C16 N4 -53.4(3) . . . . ?
N4 C16 C17 C18 0.6(3) . . . . ?
C15 C16 C17 C18 179.5(2) . . . . ?
C16 C17 C18 C19 0.1(3) . . . . ?
C17 C18 C19 N4 -0.7(3) . . . . ?
C17 C18 C19 C20 171.4(2) . . . . ?
C2 C1 C20 C19 -124.2(3) . . . . ?
N1 C1 C20 C19 64.0(3) . . . . ?
C2 C1 C20 C25 -2.7(4) . . . . ?
N1 C1 C20 C25 -174.5(2) . . . . ?
C2 C1 C20 C26 114.6(3) . . . . ?
N1 C1 C20 C26 -57.2(3) . . . . ?
C18 C19 C20 C1 124.8(3) . . . . ?
N4 C19 C20 C1 -64.2(3) . . . . ?
C18 C19 C20 C25 3.0(4) . . . . ?
N4 C19 C20 C25 174.1(2) . . . . ?
C18 C19 C20 C26 -113.9(3) . . . . ?
N4 C19 C20 C26 57.2(3) . . . . ?
C6 C5 C27 C28 157.6(2) . . . . ?
C4 C5 C27 C28 34.2(3) . . . . ?
C21 C5 C27 C28 -84.3(3) . . . . ?
C6 C5 C27 C32 -25.7(3) . . . . ?
C4 C5 C27 C32 -149.1(2) . . . . ?
C21 C5 C27 C32 92.4(3) . . . . ?
C32 C27 C28 C29 -0.4(4) . . . . ?
C5 C27 C28 C29 176.4(2) . . . . ?
C27 C28 C29 C30 -0.1(4) . . . . ?
C28 C29 C30 O1 -179.0(2) . . . . ?
C28 C29 C30 C31 0.6(4) . . . . ?
O1 C30 C31 C32 179.2(2) . . . . ?
C29 C30 C31 C32 -0.5(4) . . . . ?
C30 C31 C32 C27 0.0(4) . . . . ?
C28 C27 C32 C31 0.5(4) . . . . ?
C5 C27 C32 C31 -176.3(2) . . . . ?
O1 C33 C34 O2 74.2(3) . . . . ?
C40 C35 C36 C37 6.2(4) . . . . ?
O2 C35 C36 C37 -174.4(2) . . . . ?
C40 C35 C36 C41 -171.4(2) . . . . ?
O2 C35 C36 C41 8.1(3) . . . . ?
C35 C36 C37 C38 -3.1(4) . . . . ?
C41 C36 C37 C38 174.5(3) . . . . ?
C36 C37 C38 C39 -1.5(4) . . . . ?
C37 C38 C39 C40 3.4(4) . . . . ?
C38 C39 C40 C35 -0.5(4) . . . . ?
C38 C39 C40 C62 -178.1(3) . . . . ?
C36 C35 C40 C39 -4.4(4) . . . . ?
O2 C35 C40 C39 176.1(2) . . . . ?
C36 C35 C40 C62 173.2(2) . . . . ?
O2 C35 C40 C62 -6.3(4) . . . . ?
C37 C36 C41 C42 -73.7(3) . . . . ?
C35 C36 C41 C42 103.7(3) . . . . ?
C36 C41 C42 C47 103.2(3) . . . . ?
C36 C41 C42 C43 -78.0(3) . . . . ?
C47 C42 C43 O5 -179.1(2) . . . . ?
C41 C42 C43 O5 2.1(3) . . . . ?
C47 C42 C43 C44 1.1(4) . . . . ?
C41 C42 C43 C44 -177.7(2) . . . . ?
O5 C43 C44 C45 179.0(2) . . . . ?
C42 C43 C44 C45 -1.2(4) . . . . ?
O5 C43 C44 C48 -0.4(3) . . . . ?
C42 C43 C44 C48 179.4(2) . . . . ?
C43 C44 C45 C46 0.3(4) . . . . ?
C48 C44 C45 C46 179.8(2) . . . . ?
C44 C45 C46 C47 0.5(4) . . . . ?
C45 C46 C47 C42 -0.6(4) . . . . ?
C43 C42 C47 C46 -0.2(4) . . . . ?
C41 C42 C47 C46 178.6(2) . . . . ?
C45 C44 C48 C49 -107.1(3) . . . . ?
C43 C44 C48 C49 72.3(3) . . . . ?
C44 C48 C49 C54 68.0(3) . . . . ?
C44 C48 C49 C50 -107.6(3) . . . . ?
C54 C49 C50 C51 -4.8(4) . . . . ?
C48 C49 C50 C51 170.9(2) . . . . ?
C54 C49 C50 O3 176.5(2) . . . . ?
C48 C49 C50 O3 -7.8(3) . . . . ?
C49 C50 C51 C52 4.3(4) . . . . ?
O3 C50 C51 C52 -177.1(2) . . . . ?
C49 C50 C51 C55 -170.2(2) . . . . ?
O3 C50 C51 C55 8.4(4) . . . . ?
C50 C51 C52 C53 -0.4(4) . . . . ?
C55 C51 C52 C53 174.2(2) . . . . ?
C51 C52 C53 C54 -2.7(4) . . . . ?
C52 C53 C54 C49 2.1(4) . . . . ?
C50 C49 C54 C53 1.6(4) . . . . ?
C48 C49 C54 C53 -174.3(2) . . . . ?
C50 C51 C55 C56 111.1(3) . . . . ?
C52 C51 C55 C56 -63.3(3) . . . . ?
C51 C55 C56 C57 -74.7(3) . . . . ?
C51 C55 C56 C61 104.1(3) . . . . ?
C61 C56 C57 O6 177.2(2) . . . . ?
C55 C56 C57 O6 -4.0(3) . . . . ?
C61 C56 C57 C58 -0.3(4) . . . . ?
C55 C56 C57 C58 178.6(2) . . . . ?
O6 C57 C58 C59 -177.7(2) . . . . ?
C56 C57 C58 C59 -0.3(4) . . . . ?
O6 C57 C58 C62 0.0(4) . . . . ?
C56 C57 C58 C62 177.4(2) . . . . ?
C57 C58 C59 C60 1.1(4) . . . . ?
C62 C58 C59 C60 -176.6(3) . . . . ?
C58 C59 C60 C61 -1.2(4) . . . . ?
C59 C60 C61 C56 0.5(4) . . . . ?
C57 C56 C61 C60 0.2(4) . . . . ?
C55 C56 C61 C60 -178.7(2) . . . . ?
C59 C58 C62 C40 -106.9(3) . . . . ?
C57 C58 C62 C40 75.4(3) . . . . ?
C39 C40 C62 C58 76.2(3) . . . . ?
C35 C40 C62 C58 -101.3(3) . . . . ?
O3 C63 C64 O4 -76.7(2) . . . . ?
O4 C65 C66 C67 -178.6(2) . . . . ?
C70 C65 C66 C67 1.0(4) . . . . ?
C65 C66 C67 C68 0.4(4) . . . . ?
C66 C67 C68 C69 -1.7(4) . . . . ?
C66 C67 C68 C15 -178.9(2) . . . . ?
C14 C15 C68 C67 -150.4(2) . . . . ?
C16 C15 C68 C67 -27.6(3) . . . . ?
C24 C15 C68 C67 91.0(3) . . . . ?
C14 C15 C68 C69 32.4(3) . . . . ?
C16 C15 C68 C69 155.2(2) . . . . ?
C24 C15 C68 C69 -86.1(3) . . . . ?
C67 C68 C69 C70 1.6(4) . . . . ?
C15 C68 C69 C70 178.9(2) . . . . ?
O4 C65 C70 C69 178.6(2) . . . . ?
C66 C65 C70 C69 -1.0(4) . . . . ?
C68 C69 C70 C65 -0.3(4) . . . . ?
C3 C4 N1 C1 0.8(3) . . . . ?
C5 C4 N1 C1 -179.6(2) . . . . ?
C2 C1 N1 C4 -0.9(3) . . . . ?
C20 C1 N1 C4 172.6(2) . . . . ?
C7 C6 N2 C9 -0.7(3) . . . . ?
C5 C6 N2 C9 176.1(2) . . . . ?
C8 C9 N2 C6 0.8(3) . . . . ?
C10 C9 N2 C6 -170.8(2) . . . . ?
C13 C14 N3 C11 0.8(3) . . . . ?
C15 C14 N3 C11 -178.2(2) . . . . ?
C12 C11 N3 C14 -0.8(3) . . . . ?
C10 C11 N3 C14 171.8(2) . . . . ?
C17 C16 N4 C19 -1.1(3) . . . . ?
C15 C16 N4 C19 179.8(2) . . . . ?
C18 C19 N4 C16 1.1(3) . . . . ?
C20 C19 N4 C16 -171.8(2) . . . . ?
C78 C77 N5 C73 54.9(3) . . . . ?
C78 C77 N5 C75 -63.2(3) . . . . ?
C78 C77 N5 C71 175.3(2) . . . . ?
C74 C73 N5 C77 57.9(3) . . . . ?
C74 C73 N5 C75 179.1(3) . . . . ?
C74 C73 N5 C71 -60.0(3) . . . . ?
C76 C75 N5 C77 -57.5(3) . . . . ?
C76 C75 N5 C73 -178.7(2) . . . . ?
C76 C75 N5 C71 61.0(3) . . . . ?
C72 C71 N5 C77 -174.2(2) . . . . ?
C72 C71 N5 C73 -53.2(3) . . . . ?
C72 C71 N5 C75 64.3(3) . . . . ?
C70 C65 O4 C64 179.1(2) . . . . ?
C66 C65 O4 C64 -1.3(3) . . . . ?
C63 C64 O4 C65 -172.5(2) . . . . ?
C29 C30 O1 C33 -2.0(4) . . . . ?
C31 C30 O1 C33 178.3(2) . . . . ?
C34 C33 O1 C30 166.6(2) . . . . ?
C40 C35 O2 C34 -85.0(3) . . . . ?
C36 C35 O2 C34 95.5(3) . . . . ?
C33 C34 O2 C35 -159.3(2) . . . . ?
C51 C50 O3 C63 83.1(3) . . . . ?
C49 C50 O3 C63 -98.2(2) . . . . ?
C64 C63 O3 C50 161.6(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N F1 0.88 1.85 2.715(2) 168 .
N2 H2N F1 0.88 1.84 2.714(2) 174 .
N3 H3N F1 0.88 1.84 2.704(2) 166 .
N4 H4N F1 0.88 1.84 2.710(2) 169 .
O5 H5 O3 0.84 2.27 2.995(2) 144 .
O6 H6 O2 0.84 2.04 2.862(2) 164 .

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.065
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_shelx
_audit_block_doi                 10.5517/cc13dwhw
_database_code_depnum_ccdc_archive 'CCDC 1025278'
_audit_update_record             
;
2014-09-21 deposited with the CCDC.
2014-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ksk1917
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H72 N4 O6, 3 C2 H3 N'
_chemical_formula_sum            'C78 H81 N7 O6'
_chemical_formula_weight         1212.49

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'
N N 0.0311 0.0180 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   19.8344(3)
_cell_length_b                   17.7442(3)
_cell_length_c                   20.5845(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.128(2)
_cell_angle_gamma                90
_cell_volume                     6844.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10030
_cell_measurement_theta_min      3.6
_cell_measurement_theta_max      73.5

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_F_000             2584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.590
_shelx_estimated_absorpt_T_min   0.881
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'SuperNova Cu X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38524
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.372
_diffrn_reflns_theta_max         74.295
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13648
_reflns_number_gt                9819
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;



_computing_data_collection       
'CrysAlisPro V 1.171.37.31, Agilent Technologies'
_computing_cell_refinement       
'CrysAlisPro V 1.171.37.31, Agilent Technologies'
_computing_data_reduction        
'CrysAlisPro V 1.171.37.31, Agilent Technologies'

_computing_structure_solution    
;

SUPERFLIP.  Palatinus, L. and Chapuis, G., J. Appl. Cryst. 40, 786-790.
;
_computing_structure_refinement  'Shelxl-2013, Sheldrick, G. M.'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'XL SHELXTL/PC, Siemens Analytical'





_refine_special_details          
;
One of the two methoxyphenyl groups was disordered resulting in a mix of 
the cone conformation and the partial cone conformation.  The disorder 
was modeled by assigning the variable x to the site occupancy factors for 
one component of the disorder and (1-x) to the site occupancy factors for 
the alternate conformer.  The geometry of the two components was restrained 
to be equivalent throughout the refinement process.  A common isotropic 
displacement parameter was refined for all the atoms involved while 
refining x.  In this way, the major component of the disorder consisting 
of atoms, O6, C56, C57, C58, C59, C60 and C61, had a site occupancy of 
83(2)%.  These atoms were refined anisotropically in the final refinement 
model.  
Two of the three acetonitrile molecules were also disordered.  The disorder 
of these solvent molecules was modeled in the same fashion as that 
described above.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1098P)²+5.0552P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13648
_refine_ls_number_parameters     892
_refine_ls_number_restraints     141
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0773
_refine_ls_wR_factor_ref         0.2297
_refine_ls_wR_factor_gt          0.2082
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.32288(19) -0.28501(18) 0.55209(16) 0.0588(8) Uani 1 1 d . . . . .
C2 C 0.2626(2) -0.3036(2) 0.4987(2) 0.0853(13) Uani 1 1 d . . . . .
H2 H 0.2547 -0.3498 0.4741 0.102 Uiso 1 1 calc R U . . .
C3 C 0.2146(2) -0.2429(2) 0.4866(2) 0.0800(12) Uani 1 1 d . . . . .
H3 H 0.1692 -0.2408 0.4520 0.096 Uiso 1 1 calc R U . . .
C4 C 0.24442(16) -0.18802(19) 0.53289(15) 0.0530(7) Uani 1 1 d . . . . .
C5 C 0.21764(15) -0.11122(18) 0.54438(15) 0.0502(7) Uani 1 1 d . . . . .
C6 C 0.18525(15) -0.11612(18) 0.60081(15) 0.0508(7) Uani 1 1 d . . . . .
C7 C 0.11534(17) -0.1169(3) 0.59957(19) 0.0743(11) Uani 1 1 d . . . . .
H7 H 0.0745 -0.1121 0.5596 0.089 Uiso 1 1 calc R U . . .
C8 C 0.11447(17) -0.1259(2) 0.6667(2) 0.0725(10) Uani 1 1 d . . . . .
H8 H 0.0731 -0.1286 0.6802 0.087 Uiso 1 1 calc R U . . .
C9 C 0.18416(15) -0.13023(16) 0.70999(16) 0.0477(6) Uani 1 1 d . . . . .
C10 C 0.21449(16) -0.13421(16) 0.78703(16) 0.0499(7) Uani 1 1 d . . . . .
C11 C 0.25643(15) -0.20537(16) 0.81252(15) 0.0465(6) Uani 1 1 d . . . . .
C12 C 0.24458(17) -0.2632(2) 0.85119(19) 0.0618(8) Uani 1 1 d . . . . .
H12 H 0.2041 -0.2685 0.8658 0.074 Uiso 1 1 calc R U . . .
C13 C 0.30281(17) -0.31380(19) 0.86587(18) 0.0590(8) Uani 1 1 d . . . . .
H13 H 0.3081 -0.3590 0.8918 0.071 Uiso 1 1 calc R U . . .
C14 C 0.35021(14) -0.28595(15) 0.83594(14) 0.0437(6) Uani 1 1 d . . . . .
C15 C 0.42337(14) -0.31268(15) 0.83796(14) 0.0434(6) Uani 1 1 d . . . . .
C16 C 0.41811(13) -0.34883(15) 0.76957(15) 0.0437(6) Uani 1 1 d . . . . .
C17 C 0.41533(16) -0.42292(17) 0.75093(18) 0.0540(7) Uani 1 1 d . . . . .
H17 H 0.4201 -0.4649 0.7807 0.065 Uiso 1 1 calc R U . . .
C18 C 0.40414(16) -0.42626(17) 0.68001(18) 0.0554(7) Uani 1 1 d . . . . .
H18 H 0.3999 -0.4710 0.6537 0.066 Uiso 1 1 calc R U . . .
C19 C 0.40031(15) -0.35453(16) 0.65517(16) 0.0495(7) Uani 1 1 d . . . . .
C20 C 0.39331(19) -0.32524(19) 0.58465(17) 0.0598(8) Uani 1 1 d . . . . .
C21 C 0.15875(17) -0.0864(2) 0.47767(17) 0.0653(9) Uani 1 1 d . . . . .
H21A H 0.1375 -0.0390 0.4859 0.098 Uiso 1 1 calc R U . . .
H21B H 0.1218 -0.1254 0.4637 0.098 Uiso 1 1 calc R U . . .
H21C H 0.1797 -0.0790 0.4411 0.098 Uiso 1 1 calc R U . . .
C22 C 0.1525(2) -0.1310(2) 0.8168(2) 0.0671(9) Uani 1 1 d . . . . .
H22A H 0.1251 -0.0846 0.8015 0.101 Uiso 1 1 calc R U . . .
H22B H 0.1718 -0.1317 0.8672 0.101 Uiso 1 1 calc R U . . .
H22C H 0.1213 -0.1747 0.8007 0.101 Uiso 1 1 calc R U . . .
C23 C 0.26292(19) -0.06482(17) 0.81316(17) 0.0589(8) Uani 1 1 d . . . . .
H23A H 0.3021 -0.0656 0.7941 0.088 Uiso 1 1 calc R U . . .
H23B H 0.2824 -0.0662 0.8635 0.088 Uiso 1 1 calc R U . . .
H23C H 0.2349 -0.0187 0.7985 0.088 Uiso 1 1 calc R U . . .
C24 C 0.44956(16) -0.37274(18) 0.89487(17) 0.0539(7) Uani 1 1 d . . . . .
H24A H 0.4568 -0.3494 0.9398 0.081 Uiso 1 1 calc R U . . .
H24B H 0.4947 -0.3941 0.8938 0.081 Uiso 1 1 calc R U . . .
H24C H 0.4138 -0.4128 0.8872 0.081 Uiso 1 1 calc R U . . .
C25 C 0.3970(3) -0.3922(3) 0.5382(2) 0.0928(14) Uani 1 1 d . . . . .
H25A H 0.4418 -0.4197 0.5590 0.139 Uiso 1 1 calc R U . . .
H25B H 0.3951 -0.3734 0.4929 0.139 Uiso 1 1 calc R U . . .
H25C H 0.3566 -0.4260 0.5332 0.139 Uiso 1 1 calc R U . . .
C26 C 0.45568(19) -0.2710(2) 0.58991(19) 0.0662(9) Uani 1 1 d . . . . .
H26A H 0.4541 -0.2285 0.6198 0.099 Uiso 1 1 calc R U . . .
H26B H 0.4515 -0.2521 0.5440 0.099 Uiso 1 1 calc R U . . .
H26C H 0.5010 -0.2978 0.6092 0.099 Uiso 1 1 calc R U . . .
C27 C 0.27810(14) -0.05257(17) 0.55958(14) 0.0474(6) Uani 1 1 d . . . . .
C28 C 0.28011(16) 0.00970(17) 0.60083(18) 0.0566(8) Uani 1 1 d . . . . .
H28 H 0.2440 0.0158 0.6213 0.068 Uiso 1 1 calc R U . . .
C29 C 0.33354(18) 0.06304(17) 0.61278(19) 0.0594(8) Uani 1 1 d . . . . .
H29 H 0.3340 0.1050 0.6416 0.071 Uiso 1 1 calc R U . . .
C30 C 0.38656(15) 0.05566(16) 0.58280(15) 0.0470(6) Uani 1 1 d . . . . .
C31 C 0.38516(16) -0.00519(18) 0.54062(15) 0.0518(7) Uani 1 1 d . . . . .
H31 H 0.4209 -0.0108 0.5195 0.062 Uiso 1 1 calc R U . . .
C32 C 0.33102(16) -0.05807(19) 0.52946(15) 0.0527(7) Uani 1 1 d . . . . .
H32 H 0.3302 -0.0996 0.5001 0.063 Uiso 1 1 calc R U . . .
C33 C 0.49363(16) 0.10423(18) 0.56904(15) 0.0512(7) Uani 1 1 d . . . . .
H33A H 0.4726 0.0968 0.5187 0.061 Uiso 1 1 calc R U . . .
H33B H 0.5241 0.0602 0.5887 0.061 Uiso 1 1 calc R U . . .
C34 C 0.53732(17) 0.17437(18) 0.58374(15) 0.0533(7) Uani 1 1 d . . . . .
H34A H 0.5708 0.1741 0.5571 0.064 Uiso 1 1 calc R U . . .
H34B H 0.5057 0.2188 0.5693 0.064 Uiso 1 1 calc R U . . .
C35 C 0.62633(16) 0.23819(16) 0.66908(15) 0.0472(6) Uani 1 1 d . . . . .
C36 C 0.60662(17) 0.30956(17) 0.68376(17) 0.0541(7) Uani 1 1 d . . . . .
C37 C 0.6548(2) 0.3687(2) 0.6915(2) 0.0741(10) Uani 1 1 d . . . . .
H37 H 0.6418 0.4181 0.7008 0.089 Uiso 1 1 calc R U . . .
C38 C 0.7205(2) 0.3563(2) 0.6858(3) 0.0933(15) Uani 1 1 d . . . . .
H38 H 0.7525 0.3972 0.6894 0.112 Uiso 1 1 calc R U . . .
C39 C 0.7402(2) 0.2845(2) 0.6749(3) 0.0852(13) Uani 1 1 d . . . . .
H39 H 0.7869 0.2761 0.6732 0.102 Uiso 1 1 calc R U . . .
C40 C 0.69410(17) 0.22367(19) 0.66634(18) 0.0573(8) Uani 1 1 d . . . . .
C41 C 0.71908(17) 0.1456(2) 0.65752(18) 0.0628(9) Uani 1 1 d . . . . .
H41A H 0.7364 0.1450 0.6176 0.075 Uiso 1 1 calc R U . . .
H41B H 0.6783 0.1103 0.6477 0.075 Uiso 1 1 calc R U . . .
C42 C 0.77788(16) 0.11895(18) 0.72036(19) 0.0593(8) Uani 1 1 d . . . . .
C43 C 0.76421(15) 0.10203(16) 0.78104(18) 0.0524(7) Uani 1 1 d . . . . .
C44 C 0.81740(17) 0.07861(17) 0.8410(2) 0.0630(9) Uani 1 1 d . . . . .
C45 C 0.88695(18) 0.0743(2) 0.8382(3) 0.0777(12) Uani 1 1 d . . . . .
H45 H 0.9246 0.0592 0.8781 0.093 Uiso 1 1 calc R U . . .
C46 C 0.90195(19) 0.0911(2) 0.7799(3) 0.0849(14) Uani 1 1 d . . . . .
H46 H 0.9497 0.0878 0.7798 0.102 Uiso 1 1 calc R U . . .
C47 C 0.84888(19) 0.1129(2) 0.7213(2) 0.0751(11) Uani 1 1 d . . . . .
H47 H 0.8602 0.1239 0.6809 0.090 Uiso 1 1 calc R U . . .
C48 C 0.80025(19) 0.06420(19) 0.9062(2) 0.0701(10) Uani 1 1 d . . . . .
H48A H 0.8417 0.0399 0.9404 0.084 Uiso 1 1 calc R U . . .
H48B H 0.7593 0.0292 0.8962 0.084 Uiso 1 1 calc R U . . .
C49 C 0.78237(18) 0.13644(19) 0.93605(17) 0.0598(8) Uani 1 1 d . . . . .
C50 C 0.71325(17) 0.15301(18) 0.93553(15) 0.0538(7) Uani 1 1 d . . . . .
C51 C 0.69489(18) 0.22399(19) 0.95371(16) 0.0576(8) Uani 1 1 d . . . . .
C52 C 0.7495(2) 0.2767(2) 0.97813(18) 0.0689(10) Uani 1 1 d . . . . .
H52 H 0.7387 0.3250 0.9921 0.083 Uiso 1 1 calc R U . . .
C53 C 0.8183(2) 0.2602(2) 0.9824(2) 0.0784(11) Uani 1 1 d . . . . .
H53 H 0.8549 0.2964 1.0006 0.094 Uiso 1 1 calc R U . . .
C54 C 0.8345(2) 0.1912(2) 0.9605(2) 0.0710(10) Uani 1 1 d . . . . .
H54 H 0.8820 0.1810 0.9621 0.085 Uiso 1 1 calc R U . . .
C55 C 0.61801(19) 0.2459(2) 0.94566(18) 0.0643(9) Uani 1 1 d . . . . .
H55A H 0.5869 0.2011 0.9321 0.077 Uiso 0.83 1 calc R U P A 1
H55B H 0.6155 0.2643 0.9902 0.077 Uiso 0.83 1 calc R U P A 1
O6 O 0.57385(15) 0.21488(13) 0.80412(14) 0.0546(6) Uani 0.83 1 d . . P B 1
C56 C 0.59219(19) 0.3058(2) 0.8927(2) 0.0512(8) Uani 0.83 1 d . . P B 1
C57 C 0.5700(5) 0.2888(7) 0.8228(6) 0.0503(14) Uani 0.83 1 d . . P B 1
C58 C 0.55176(18) 0.34399(19) 0.7719(2) 0.0486(8) Uani 0.83 1 d . . P B 1
C59 C 0.55034(19) 0.4190(2) 0.7920(2) 0.0554(9) Uani 0.83 1 d . . P B 1
H59 H 0.5371 0.4576 0.7583 0.066 Uiso 0.83 1 calc R U P B 1
C60 C 0.5682(2) 0.4372(2) 0.8614(3) 0.0614(11) Uani 0.83 1 d . . P B 1
H60 H 0.5660 0.4881 0.8748 0.074 Uiso 0.83 1 calc R U P B 1
C61 C 0.5891(2) 0.3819(2) 0.9105(2) 0.0589(10) Uani 0.83 1 d . . P B 1
H61 H 0.6017 0.3953 0.9576 0.071 Uiso 0.83 1 calc R U P B 1
C64 C 0.5074(3) 0.1766(3) 0.7928(3) 0.0824(14) Uani 0.83 1 d . . P B 1
H64A H 0.4768 0.2067 0.8117 0.124 Uiso 0.83 1 calc R U P B 1
H64B H 0.5163 0.1274 0.8156 0.124 Uiso 0.83 1 calc R U P B 1
H64C H 0.4837 0.1695 0.7433 0.124 Uiso 0.83 1 calc R U P B 1
O6A O 0.6155(7) 0.3447(7) 0.8307(6) 0.055 Uiso 0.17 1 d . U P B 2
C56A C 0.5606(10) 0.2445(11) 0.8658(10) 0.055 Uiso 0.17 1 d . U P B 2
C57A C 0.576(3) 0.290(4) 0.817(3) 0.055 Uiso 0.17 1 d . U P B 2
C58A C 0.5221(10) 0.2788(11) 0.7460(10) 0.055 Uiso 0.17 1 d . U P B 2
C59A C 0.4695(10) 0.2226(11) 0.7348(10) 0.055 Uiso 0.17 1 d . U P B 2
H59A H 0.4395 0.2140 0.6889 0.066 Uiso 0.17 1 calc R U P B 2
C60A C 0.4596(12) 0.1834(11) 0.7811(10) 0.055 Uiso 0.17 1 d . U P B 2
H60A H 0.4205 0.1493 0.7695 0.066 Uiso 0.17 1 calc R U P B 2
C61A C 0.5061(10) 0.1882(11) 0.8521(10) 0.055 Uiso 0.17 1 d . U P B 2
H61A H 0.5007 0.1562 0.8870 0.066 Uiso 0.17 1 calc R U P B 2
C64A C 0.5842(12) 0.4152(13) 0.8424(12) 0.055 Uiso 0.17 1 d . U P B 2
H64D H 0.5384 0.4230 0.8059 0.083 Uiso 0.17 1 calc R U P B 2
H64E H 0.6165 0.4569 0.8423 0.083 Uiso 0.17 1 calc R U P B 2
H64F H 0.5764 0.4133 0.8870 0.083 Uiso 0.17 1 calc R U P B 2
C62 C 0.53635(18) 0.32358(18) 0.69619(18) 0.0587(8) Uani 1 1 d . . . . .
H62A H 0.5062 0.2778 0.6847 0.070 Uiso 0.83 1 calc R U P B 1
H62B H 0.5103 0.3653 0.6665 0.070 Uiso 0.83 1 calc R U P B 1
C63 C 0.64914(17) 0.0515(2) 0.76552(19) 0.0616(8) Uani 1 1 d . . . . .
H63A H 0.6491 0.0306 0.7214 0.092 Uiso 1 1 calc R U . . .
H63B H 0.6008 0.0679 0.7617 0.092 Uiso 1 1 calc R U . . .
H63C H 0.6651 0.0129 0.8013 0.092 Uiso 1 1 calc R U . . .
C65 C 0.6611(2) 0.0528(2) 0.97459(17) 0.0708(10) Uani 1 1 d . . . . .
H65A H 0.6572 0.0864 1.0115 0.085 Uiso 1 1 calc R U . . .
H65B H 0.7067 0.0248 0.9924 0.085 Uiso 1 1 calc R U . . .
C66 C 0.6003(2) -0.0017(2) 0.95524(18) 0.0657(9) Uani 1 1 d . . . . .
H66A H 0.5960 -0.0257 0.9971 0.079 Uiso 1 1 calc R U . . .
H66B H 0.5552 0.0254 0.9318 0.079 Uiso 1 1 calc R U . . .
C67 C 0.56614(16) -0.11934(17) 0.89553(17) 0.0538(7) Uani 1 1 d . . . . .
C68 C 0.5127(2) -0.1307(2) 0.92380(19) 0.0670(9) Uani 1 1 d . . . . .
H68 H 0.5063 -0.0959 0.9563 0.080 Uiso 1 1 calc R U . . .
C69 C 0.46862(18) -0.1926(2) 0.90471(17) 0.0612(8) Uani 1 1 d . . . . .
H69 H 0.4323 -0.1997 0.9248 0.073 Uiso 1 1 calc R U . . .
C70 C 0.47545(14) -0.24528(16) 0.85704(15) 0.0454(6) Uani 1 1 d . . . . .
C71 C 0.53048(14) -0.23391(16) 0.83034(17) 0.0486(7) Uani 1 1 d . . . . .
H71 H 0.5378 -0.2693 0.7987 0.058 Uiso 1 1 calc R U . . .
C72 C 0.57491(15) -0.17190(17) 0.84907(18) 0.0536(7) Uani 1 1 d . . . . .
H72 H 0.6120 -0.1652 0.8298 0.064 Uiso 1 1 calc R U . . .
C75 C 0.3528(2) 0.1193(2) 0.8649(3) 0.0883(13) Uani 1 1 d D . . . .
C76 C 0.2911(3) 0.1703(3) 0.8398(3) 0.1043(16) Uani 1 1 d D . . . .
H76A H 0.2699 0.1654 0.7898 0.156 Uiso 1 1 calc R U . . .
H76B H 0.3068 0.2225 0.8514 0.156 Uiso 1 1 calc R U . . .
H76C H 0.2555 0.1572 0.8615 0.156 Uiso 1 1 calc R U . . .
N1 N 0.30943(13) -0.21516(15) 0.57328(12) 0.0501(6) Uani 1 1 d . . . . .
H1N H 0.3388 -0.1907 0.6084 0.060 Uiso 1 1 calc R U . . .
N2 N 0.22608(11) -0.12453(13) 0.66886(12) 0.0438(5) Uani 1 1 d . . . . .
H2N H 0.2730 -0.1261 0.6840 0.053 Uiso 1 1 calc R U . . .
N3 N 0.32107(12) -0.22029(13) 0.80394(12) 0.0443(5) Uani 1 1 d . . . . .
H3N H 0.3411 -0.1913 0.7808 0.053 Uiso 1 1 calc R U . . .
N4 N 0.40861(12) -0.30754(13) 0.71062(12) 0.0450(5) Uani 1 1 d . . . . .
H4N H 0.4079 -0.2580 0.7086 0.054 Uiso 1 1 calc R U . . .
N5 N 0.3936(9) -0.1341(8) 0.7208(5) 0.0367(13) Uani 0.436 1 d D U P C 1
C73 C 0.4346(5) -0.0843(5) 0.7350(4) 0.0392(18) Uani 0.436 1 d D U P C 1
C74 C 0.4632(6) -0.0117(5) 0.7630(6) 0.095(3) Uani 0.436 1 d D U P C 1
H74A H 0.4446 0.0021 0.8000 0.142 Uiso 0.436 1 calc R U P C 1
H74B H 0.4489 0.0265 0.7266 0.142 Uiso 0.436 1 calc R U P C 1
H74C H 0.5154 -0.0145 0.7813 0.142 Uiso 0.436 1 calc R U P C 1
N5A N 0.3947(6) -0.1275(6) 0.7042(3) 0.0367(13) Uani 0.564 1 d D U P D 2
C73A C 0.4306(4) -0.0740(4) 0.7095(3) 0.0354(14) Uani 0.564 1 d D U P D 2
C74A C 0.4956(3) -0.0288(4) 0.7303(4) 0.074(2) Uani 0.564 1 d D U P D 2
H74D H 0.5314 -0.0524 0.7135 0.111 Uiso 0.564 1 calc R U P D 2
H74E H 0.5141 -0.0255 0.7806 0.111 Uiso 0.564 1 calc R U P D 2
H74F H 0.4849 0.0220 0.7109 0.111 Uiso 0.564 1 calc R U P D 2
N6 N 0.3979(2) 0.0763(2) 0.8786(3) 0.1073(13) Uani 1 1 d D U . . .
N7 N 0.3982(4) 0.0799(5) 0.3839(4) 0.125(3) Uani 0.813 1 d D U P E 1
C77 C 0.3412(3) 0.0923(4) 0.3835(3) 0.118(3) Uani 0.813 1 d D U P E 1
C78 C 0.2638(3) 0.0749(3) 0.3678(3) 0.0915(17) Uani 0.813 1 d D U P E 1
H78A H 0.2486 0.0387 0.3298 0.137 Uiso 0.813 1 calc R U P E 1
H78B H 0.2359 0.1213 0.3547 0.137 Uiso 0.813 1 calc R U P E 1
H78C H 0.2562 0.0532 0.4086 0.137 Uiso 0.813 1 calc R U P E 1
N7A N 0.3924(18) 0.0645(16) 0.3767(19) 0.092 Uiso 0.187 1 d D U P F 2
C77A C 0.3602(14) 0.1107(12) 0.3387(12) 0.092 Uiso 0.187 1 d D U P F 2
C78A C 0.3421(14) 0.1923(12) 0.3290(13) 0.092 Uiso 0.187 1 d D U P F 2
H78D H 0.3129 0.2065 0.3573 0.138 Uiso 0.187 1 calc R U P F 2
H78E H 0.3154 0.2020 0.2805 0.138 Uiso 0.187 1 calc R U P F 2
H78F H 0.3861 0.2221 0.3427 0.138 Uiso 0.187 1 calc R U P F 2
O1 O 0.43811(11) 0.11066(11) 0.59884(11) 0.0533(5) Uani 1 1 d . . . . .
O2 O 0.57680(10) 0.17984(11) 0.65563(10) 0.0458(4) Uani 1 1 d . . . . .
O3 O 0.66125(12) 0.09688(12) 0.91645(10) 0.0569(5) Uani 1 1 d . . . . .
O4 O 0.61231(12) -0.05891(13) 0.90977(13) 0.0632(6) Uani 1 1 d . . . . .
O5 O 0.69618(10) 0.11417(12) 0.78305(11) 0.0528(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.369(4) . ?
C1 C2 1.372(5) . ?
C1 C20 1.516(5) . ?
C2 C3 1.404(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.355(5) . ?
C3 H3 0.9500 . ?
C4 N1 1.372(4) . ?
C4 C5 1.509(5) . ?
C5 C6 1.503(4) . ?
C5 C27 1.541(4) . ?
C5 C21 1.547(4) . ?
C6 N2 1.377(4) . ?
C6 C7 1.379(4) . ?
C7 C8 1.398(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.379(4) . ?
C8 H8 0.9500 . ?
C9 N2 1.371(4) . ?
C9 C10 1.502(4) . ?
C10 C11 1.509(4) . ?
C10 C22 1.544(4) . ?
C10 C23 1.546(4) . ?
C11 C12 1.365(4) . ?
C11 N3 1.376(3) . ?
C12 C13 1.416(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.374(4) . ?
C13 H13 0.9500 . ?
C14 N3 1.370(3) . ?
C14 C15 1.514(4) . ?
C15 C16 1.519(4) . ?
C15 C24 1.542(4) . ?
C15 C70 1.545(4) . ?
C16 C17 1.366(4) . ?
C16 N4 1.377(3) . ?
C17 C18 1.404(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.364(4) . ?
C18 H18 0.9500 . ?
C19 N4 1.379(4) . ?
C19 C20 1.505(4) . ?
C20 C25 1.541(5) . ?
C20 C26 1.543(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
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 C28 1.386(4) . ?
C27 C32 1.386(4) . ?
C28 C29 1.382(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(4) . ?
C29 H29 0.9500 . ?
C30 O1 1.373(3) . ?
C30 C31 1.380(4) . ?
C31 C32 1.388(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 O1 1.430(3) . ?
C33 C34 1.490(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O2 1.433(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.388(4) . ?
C35 C40 1.388(4) . ?
C35 O2 1.391(3) . ?
C36 C37 1.393(5) . ?
C36 C62 1.518(4) . ?
C37 C38 1.363(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.374(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.388(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.503(5) . ?
C41 C42 1.506(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.395(5) . ?
C42 C47 1.406(4) . ?
C43 O5 1.380(3) . ?
C43 C44 1.398(5) . ?
C44 C45 1.402(5) . ?
C44 C48 1.510(6) . ?
C45 C46 1.361(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.370(6) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.514(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C54 1.387(5) . ?
C49 C50 1.399(5) . ?
C50 O3 1.394(3) . ?
C50 C51 1.396(5) . ?
C51 C52 1.394(4) . ?
C51 C55 1.529(5) . ?
C52 C53 1.370(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.380(6) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.488(6) . ?
C55 C56A 1.665(19) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
O6 C57 1.376(12) . ?
O6 C64 1.432(5) . ?
C56 C57 1.392(12) . ?
C56 C61 1.405(5) . ?
C57 C58 1.393(13) . ?
C58 C59 1.396(5) . ?
C58 C62 1.531(5) . ?
C59 C60 1.393(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.371(6) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
O6A C57A 1.23(7) . ?
O6A C64A 1.45(3) . ?
C56A C57A 1.40(6) . ?
C56A C61A 1.43(3) . ?
C57A C58A 1.51(7) . ?
C58A C62 1.398(19) . ?
C58A C59A 1.41(3) . ?
C59A C60A 1.25(3) . ?
C59A H59A 0.9500 . ?
C60A C61A 1.45(3) . ?
C60A H60A 0.9500 . ?
C61A H61A 0.9500 . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 0.9800 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 O5 1.419(4) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C65 O3 1.431(4) . ?
C65 C66 1.494(4) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 O4 1.453(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 O4 1.378(3) . ?
C67 C68 1.381(4) . ?
C67 C72 1.387(5) . ?
C68 C69 1.379(4) . ?
C68 H68 0.9500 . ?
C69 C70 1.393(5) . ?
C69 H69 0.9500 . ?
C70 C71 1.388(4) . ?
C71 C72 1.383(4) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C75 N6 1.139(4) . ?
C75 C76 1.473(5) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
N1 H1N 0.8800 . ?
N2 H2N 0.8800 . ?
N3 H3N 0.8800 . ?
N4 H4N 0.8800 . ?
N5 C73 1.172(7) . ?
C73 C74 1.448(7) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
N5A C73A 1.170(6) . ?
C73A C74A 1.459(6) . ?
C74A H74D 0.9800 . ?
C74A H74E 0.9800 . ?
C74A H74F 0.9800 . ?
N7 C77 1.148(7) . ?
C77 C78 1.494(7) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
N7A C77A 1.168(10) . ?
C77A C78A 1.489(9) . ?
C78A H78D 0.9800 . ?
C78A H78E 0.9800 . ?
C78A H78F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 105.2(3) . . ?
N1 C1 C20 122.2(3) . . ?
C2 C1 C20 132.5(3) . . ?
C1 C2 C3 108.7(3) . . ?
C1 C2 H2 125.7 . . ?
C3 C2 H2 125.7 . . ?
C4 C3 C2 108.2(3) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
C3 C4 N1 106.3(3) . . ?
C3 C4 C5 131.7(3) . . ?
N1 C4 C5 122.1(3) . . ?
C6 C5 C4 109.3(3) . . ?
C6 C5 C27 112.5(2) . . ?
C4 C5 C27 110.6(2) . . ?
C6 C5 C21 108.2(2) . . ?
C4 C5 C21 108.7(3) . . ?
C27 C5 C21 107.4(2) . . ?
N2 C6 C7 105.7(3) . . ?
N2 C6 C5 122.3(2) . . ?
C7 C6 C5 131.9(3) . . ?
C6 C7 C8 108.7(3) . . ?
C6 C7 H7 125.6 . . ?
C8 C7 H7 125.6 . . ?
C9 C8 C7 108.1(3) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
N2 C9 C8 106.2(3) . . ?
N2 C9 C10 122.8(2) . . ?
C8 C9 C10 130.8(3) . . ?
C9 C10 C11 113.0(2) . . ?
C9 C10 C22 108.8(3) . . ?
C11 C10 C22 108.2(2) . . ?
C9 C10 C23 108.5(2) . . ?
C11 C10 C23 109.7(3) . . ?
C22 C10 C23 108.5(3) . . ?
C12 C11 N3 106.0(3) . . ?
C12 C11 C10 130.6(3) . . ?
N3 C11 C10 123.2(2) . . ?
C11 C12 C13 108.5(3) . . ?
C11 C12 H12 125.8 . . ?
C13 C12 H12 125.8 . . ?
C14 C13 C12 107.8(3) . . ?
C14 C13 H13 126.1 . . ?
C12 C13 H13 126.1 . . ?
N3 C14 C13 106.2(2) . . ?
N3 C14 C15 121.9(2) . . ?
C13 C14 C15 131.7(3) . . ?
C14 C15 C16 109.4(2) . . ?
C14 C15 C24 108.6(2) . . ?
C16 C15 C24 108.4(2) . . ?
C14 C15 C70 108.6(2) . . ?
C16 C15 C70 113.6(2) . . ?
C24 C15 C70 108.1(2) . . ?
C17 C16 N4 106.5(3) . . ?
C17 C16 C15 130.6(3) . . ?
N4 C16 C15 122.7(2) . . ?
C16 C17 C18 108.1(3) . . ?
C16 C17 H17 125.9 . . ?
C18 C17 H17 125.9 . . ?
C19 C18 C17 108.7(3) . . ?
C19 C18 H18 125.6 . . ?
C17 C18 H18 125.6 . . ?
C18 C19 N4 106.1(3) . . ?
C18 C19 C20 131.3(3) . . ?
N4 C19 C20 122.5(3) . . ?
C19 C20 C1 111.7(3) . . ?
C19 C20 C25 108.9(3) . . ?
C1 C20 C25 108.2(3) . . ?
C19 C20 C26 109.2(3) . . ?
C1 C20 C26 109.8(3) . . ?
C25 C20 C26 108.9(3) . . ?
C5 C21 H21A 109.5 . . ?
C5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C10 C22 H22A 109.5 . . ?
C10 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C10 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C10 C23 H23A 109.5 . . ?
C10 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C10 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C15 C24 H24A 109.5 . . ?
C15 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C15 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 117.1(3) . . ?
C28 C27 C5 121.8(3) . . ?
C32 C27 C5 121.0(3) . . ?
C29 C28 C27 121.4(3) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C30 120.3(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
O1 C30 C31 124.6(3) . . ?
O1 C30 C29 116.0(3) . . ?
C31 C30 C29 119.4(3) . . ?
C30 C31 C32 119.2(3) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
C27 C32 C31 122.5(3) . . ?
C27 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
O1 C33 C34 108.9(3) . . ?
O1 C33 H33A 109.9 . . ?
C34 C33 H33A 109.9 . . ?
O1 C33 H33B 109.9 . . ?
C34 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
O2 C34 C33 110.6(2) . . ?
O2 C34 H34A 109.5 . . ?
C33 C34 H34A 109.5 . . ?
O2 C34 H34B 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C36 C35 C40 121.6(3) . . ?
C36 C35 O2 119.4(3) . . ?
C40 C35 O2 118.9(3) . . ?
C35 C36 C37 118.7(3) . . ?
C35 C36 C62 121.7(3) . . ?
C37 C36 C62 119.4(3) . . ?
C38 C37 C36 120.5(3) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C37 C38 C39 119.7(3) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C38 C39 C40 122.0(3) . . ?
C38 C39 H39 119.0 . . ?
C40 C39 H39 119.0 . . ?
C35 C40 C39 117.2(3) . . ?
C35 C40 C41 122.6(3) . . ?
C39 C40 C41 120.2(3) . . ?
C40 C41 C42 112.2(3) . . ?
C40 C41 H41A 109.2 . . ?
C42 C41 H41A 109.2 . . ?
C40 C41 H41B 109.2 . . ?
C42 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
C43 C42 C47 117.3(4) . . ?
C43 C42 C41 120.9(3) . . ?
C47 C42 C41 121.8(3) . . ?
O5 C43 C42 118.2(3) . . ?
O5 C43 C44 118.8(3) . . ?
C42 C43 C44 122.8(3) . . ?
C43 C44 C45 116.6(4) . . ?
C43 C44 C48 120.6(3) . . ?
C45 C44 C48 122.6(4) . . ?
C46 C45 C44 121.8(4) . . ?
C46 C45 H45 119.1 . . ?
C44 C45 H45 119.1 . . ?
C45 C46 C47 120.7(4) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C46 C47 C42 120.8(4) . . ?
C46 C47 H47 119.6 . . ?
C42 C47 H47 119.6 . . ?
C44 C48 C49 111.6(3) . . ?
C44 C48 H48A 109.3 . . ?
C49 C48 H48A 109.3 . . ?
C44 C48 H48B 109.3 . . ?
C49 C48 H48B 109.3 . . ?
H48A C48 H48B 108.0 . . ?
C54 C49 C50 117.9(3) . . ?
C54 C49 C48 119.6(3) . . ?
C50 C49 C48 122.3(3) . . ?
O3 C50 C51 119.1(3) . . ?
O3 C50 C49 119.0(3) . . ?
C51 C50 C49 121.9(3) . . ?
C52 C51 C50 117.5(3) . . ?
C52 C51 C55 119.8(3) . . ?
C50 C51 C55 122.6(3) . . ?
C53 C52 C51 121.3(4) . . ?
C53 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
C52 C53 C54 120.2(3) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C53 C54 C49 120.9(4) . . ?
C53 C54 H54 119.5 . . ?
C49 C54 H54 119.5 . . ?
C56 C55 C51 110.6(3) . . ?
C51 C55 C56A 116.0(7) . . ?
C56 C55 H55A 109.5 . . ?
C51 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C51 C55 H55B 109.5 . . ?
H55A C55 H55B 108.1 . . ?
C57 O6 C64 111.4(4) . . ?
C57 C56 C61 116.8(6) . . ?
C57 C56 C55 121.2(6) . . ?
C61 C56 C55 122.0(3) . . ?
O6 C57 C56 117.9(9) . . ?
O6 C57 C58 119.0(8) . . ?
C56 C57 C58 122.7(9) . . ?
C57 C58 C59 118.2(6) . . ?
C57 C58 C62 121.0(5) . . ?
C59 C58 C62 120.7(3) . . ?
C60 C59 C58 120.1(4) . . ?
C60 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
C61 C60 C59 120.2(4) . . ?
C61 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
C60 C61 C56 121.6(4) . . ?
C60 C61 H61 119.2 . . ?
C56 C61 H61 119.2 . . ?
O6 C64 H64A 109.5 . . ?
O6 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
O6 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C57A O6A C64A 117(3) . . ?
C57A C56A C61A 126(3) . . ?
C57A C56A C55 118(3) . . ?
C61A C56A C55 115.7(15) . . ?
O6A C57A C56A 124(5) . . ?
O6A C57A C58A 122(5) . . ?
C56A C57A C58A 112(4) . . ?
C62 C58A C59A 126.9(16) . . ?
C62 C58A C57A 113(3) . . ?
C59A C58A C57A 120(3) . . ?
C60A C59A C58A 124(2) . . ?
C60A C59A H59A 117.8 . . ?
C58A C59A H59A 117.8 . . ?
C59A C60A C61A 122(2) . . ?
C59A C60A H60A 119.1 . . ?
C61A C60A H60A 119.1 . . ?
C56A C61A C60A 115.4(18) . . ?
C56A C61A H61A 122.3 . . ?
C60A C61A H61A 122.3 . . ?
O6A C64A H64D 109.5 . . ?
O6A C64A H64E 109.5 . . ?
H64D C64A H64E 109.5 . . ?
O6A C64A H64F 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C58A C62 C36 116.6(8) . . ?
C36 C62 C58 108.8(3) . . ?
C36 C62 H62A 109.9 . . ?
C58 C62 H62A 109.9 . . ?
C36 C62 H62B 109.9 . . ?
C58 C62 H62B 109.9 . . ?
H62A C62 H62B 108.3 . . ?
O5 C63 H63A 109.5 . . ?
O5 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
O5 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O3 C65 C66 110.7(3) . . ?
O3 C65 H65A 109.5 . . ?
C66 C65 H65A 109.5 . . ?
O3 C65 H65B 109.5 . . ?
C66 C65 H65B 109.5 . . ?
H65A C65 H65B 108.1 . . ?
O4 C66 C65 109.5(3) . . ?
O4 C66 H66A 109.8 . . ?
C65 C66 H66A 109.8 . . ?
O4 C66 H66B 109.8 . . ?
C65 C66 H66B 109.8 . . ?
H66A C66 H66B 108.2 . . ?
O4 C67 C68 124.9(3) . . ?
O4 C67 C72 116.4(3) . . ?
C68 C67 C72 118.7(3) . . ?
C69 C68 C67 119.9(3) . . ?
C69 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
C68 C69 C70 122.4(3) . . ?
C68 C69 H69 118.8 . . ?
C70 C69 H69 118.8 . . ?
C71 C70 C69 116.9(3) . . ?
C71 C70 C15 124.0(3) . . ?
C69 C70 C15 119.1(2) . . ?
C72 C71 C70 121.1(3) . . ?
C72 C71 H71 119.4 . . ?
C70 C71 H71 119.4 . . ?
C71 C72 C67 121.0(3) . . ?
C71 C72 H72 119.5 . . ?
C67 C72 H72 119.5 . . ?
N6 C75 C76 173.6(6) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C1 N1 C4 111.5(3) . . ?
C1 N1 H1N 124.2 . . ?
C4 N1 H1N 124.2 . . ?
C9 N2 C6 111.3(2) . . ?
C9 N2 H2N 124.4 . . ?
C6 N2 H2N 124.4 . . ?
C14 N3 C11 111.5(2) . . ?
C14 N3 H3N 124.3 . . ?
C11 N3 H3N 124.3 . . ?
C16 N4 C19 110.6(2) . . ?
C16 N4 H4N 124.7 . . ?
C19 N4 H4N 124.7 . . ?
N5 C73 C74 156.7(12) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N5A C73A C74A 157.7(9) . . ?
C73A C74A H74D 109.5 . . ?
C73A C74A H74E 109.5 . . ?
H74D C74A H74E 109.5 . . ?
C73A C74A H74F 109.5 . . ?
H74D C74A H74F 109.5 . . ?
H74E C74A H74F 109.5 . . ?
N7 C77 C78 154.3(8) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N7A C77A C78A 146(2) . . ?
C77A C78A H78D 109.5 . . ?
C77A C78A H78E 109.5 . . ?
H78D C78A H78E 109.5 . . ?
C77A C78A H78F 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 109.5 . . ?
C30 O1 C33 117.2(2) . . ?
C35 O2 C34 111.5(2) . . ?
C50 O3 C65 111.0(2) . . ?
C67 O4 C66 116.3(2) . . ?
C43 O5 C63 116.0(2) . . ?

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
N1 C1 C2 C3 2.5(5) . . . . ?
C20 C1 C2 C3 -175.7(4) . . . . ?
C1 C2 C3 C4 -1.2(5) . . . . ?
C2 C3 C4 N1 -0.7(5) . . . . ?
C2 C3 C4 C5 -179.7(4) . . . . ?
C3 C4 C5 C6 96.8(4) . . . . ?
N1 C4 C5 C6 -82.1(3) . . . . ?
C3 C4 C5 C27 -138.8(4) . . . . ?
N1 C4 C5 C27 42.3(4) . . . . ?
C3 C4 C5 C21 -21.1(5) . . . . ?
N1 C4 C5 C21 159.9(3) . . . . ?
C4 C5 C6 N2 72.9(4) . . . . ?
C27 C5 C6 N2 -50.4(4) . . . . ?
C21 C5 C6 N2 -168.9(3) . . . . ?
C4 C5 C6 C7 -104.0(4) . . . . ?
C27 C5 C6 C7 132.7(4) . . . . ?
C21 C5 C6 C7 14.2(5) . . . . ?
N2 C6 C7 C8 -0.1(5) . . . . ?
C5 C6 C7 C8 177.2(4) . . . . ?
C6 C7 C8 C9 0.4(5) . . . . ?
C7 C8 C9 N2 -0.5(4) . . . . ?
C7 C8 C9 C10 174.9(3) . . . . ?
N2 C9 C10 C11 -66.2(4) . . . . ?
C8 C9 C10 C11 118.9(4) . . . . ?
N2 C9 C10 C22 173.6(3) . . . . ?
C8 C9 C10 C22 -1.3(5) . . . . ?
N2 C9 C10 C23 55.7(4) . . . . ?
C8 C9 C10 C23 -119.2(4) . . . . ?
C9 C10 C11 C12 -116.4(4) . . . . ?
C22 C10 C11 C12 4.1(5) . . . . ?
C23 C10 C11 C12 122.3(4) . . . . ?
C9 C10 C11 N3 69.3(4) . . . . ?
C22 C10 C11 N3 -170.2(3) . . . . ?
C23 C10 C11 N3 -52.0(4) . . . . ?
N3 C11 C12 C13 -0.3(4) . . . . ?
C10 C11 C12 C13 -175.3(3) . . . . ?
C11 C12 C13 C14 0.3(4) . . . . ?
C12 C13 C14 N3 -0.1(4) . . . . ?
C12 C13 C14 C15 175.5(3) . . . . ?
N3 C14 C15 C16 -79.0(3) . . . . ?
C13 C14 C15 C16 105.9(4) . . . . ?
N3 C14 C15 C24 162.8(3) . . . . ?
C13 C14 C15 C24 -12.2(5) . . . . ?
N3 C14 C15 C70 45.5(3) . . . . ?
C13 C14 C15 C70 -129.6(3) . . . . ?
C14 C15 C16 C17 -100.2(3) . . . . ?
C24 C15 C16 C17 18.0(4) . . . . ?
C70 C15 C16 C17 138.2(3) . . . . ?
C14 C15 C16 N4 73.6(3) . . . . ?
C24 C15 C16 N4 -168.1(2) . . . . ?
C70 C15 C16 N4 -47.9(3) . . . . ?
N4 C16 C17 C18 0.1(3) . . . . ?
C15 C16 C17 C18 174.7(3) . . . . ?
C16 C17 C18 C19 0.2(4) . . . . ?
C17 C18 C19 N4 -0.4(3) . . . . ?
C17 C18 C19 C20 176.0(3) . . . . ?
C18 C19 C20 C1 114.7(4) . . . . ?
N4 C19 C20 C1 -69.5(4) . . . . ?
C18 C19 C20 C25 -4.8(5) . . . . ?
N4 C19 C20 C25 171.0(3) . . . . ?
C18 C19 C20 C26 -123.7(4) . . . . ?
N4 C19 C20 C26 52.2(4) . . . . ?
N1 C1 C20 C19 73.3(4) . . . . ?
C2 C1 C20 C19 -108.7(5) . . . . ?
N1 C1 C20 C25 -166.8(3) . . . . ?
C2 C1 C20 C25 11.2(6) . . . . ?
N1 C1 C20 C26 -48.0(4) . . . . ?
C2 C1 C20 C26 130.0(5) . . . . ?
C6 C5 C27 C28 -27.5(4) . . . . ?
C4 C5 C27 C28 -150.1(3) . . . . ?
C21 C5 C27 C28 91.5(3) . . . . ?
C6 C5 C27 C32 155.8(3) . . . . ?
C4 C5 C27 C32 33.2(4) . . . . ?
C21 C5 C27 C32 -85.2(3) . . . . ?
C32 C27 C28 C29 -1.5(4) . . . . ?
C5 C27 C28 C29 -178.3(3) . . . . ?
C27 C28 C29 C30 0.6(5) . . . . ?
C28 C29 C30 O1 -178.7(3) . . . . ?
C28 C29 C30 C31 0.4(5) . . . . ?
O1 C30 C31 C32 178.6(3) . . . . ?
C29 C30 C31 C32 -0.5(4) . . . . ?
C28 C27 C32 C31 1.5(4) . . . . ?
C5 C27 C32 C31 178.3(3) . . . . ?
C30 C31 C32 C27 -0.5(5) . . . . ?
O1 C33 C34 O2 68.5(3) . . . . ?
C40 C35 C36 C37 4.2(5) . . . . ?
O2 C35 C36 C37 -174.8(3) . . . . ?
C40 C35 C36 C62 -171.7(3) . . . . ?
O2 C35 C36 C62 9.4(5) . . . . ?
C35 C36 C37 C38 -1.1(6) . . . . ?
C62 C36 C37 C38 174.9(4) . . . . ?
C36 C37 C38 C39 -2.4(8) . . . . ?
C37 C38 C39 C40 2.9(8) . . . . ?
C36 C35 C40 C39 -3.7(5) . . . . ?
O2 C35 C40 C39 175.3(3) . . . . ?
C36 C35 C40 C41 173.8(3) . . . . ?
O2 C35 C40 C41 -7.3(5) . . . . ?
C38 C39 C40 C35 0.1(7) . . . . ?
C38 C39 C40 C41 -177.4(4) . . . . ?
C35 C40 C41 C42 -113.2(4) . . . . ?
C39 C40 C41 C42 64.2(4) . . . . ?
C40 C41 C42 C43 69.9(4) . . . . ?
C40 C41 C42 C47 -107.6(3) . . . . ?
C47 C42 C43 O5 174.3(3) . . . . ?
C41 C42 C43 O5 -3.4(4) . . . . ?
C47 C42 C43 C44 -1.0(4) . . . . ?
C41 C42 C43 C44 -178.7(3) . . . . ?
O5 C43 C44 C45 -173.8(3) . . . . ?
C42 C43 C44 C45 1.4(4) . . . . ?
O5 C43 C44 C48 2.1(4) . . . . ?
C42 C43 C44 C48 177.4(3) . . . . ?
C43 C44 C45 C46 -0.8(5) . . . . ?
C48 C44 C45 C46 -176.7(3) . . . . ?
C44 C45 C46 C47 -0.2(6) . . . . ?
C45 C46 C47 C42 0.6(6) . . . . ?
C43 C42 C47 C46 0.0(5) . . . . ?
C41 C42 C47 C46 177.6(3) . . . . ?
C43 C44 C48 C49 -68.7(4) . . . . ?
C45 C44 C48 C49 107.0(4) . . . . ?
C44 C48 C49 C54 -65.3(4) . . . . ?
C44 C48 C49 C50 109.8(4) . . . . ?
C54 C49 C50 O3 -174.9(3) . . . . ?
C48 C49 C50 O3 9.8(5) . . . . ?
C54 C49 C50 C51 4.9(5) . . . . ?
C48 C49 C50 C51 -170.3(3) . . . . ?
O3 C50 C51 C52 174.6(3) . . . . ?
C49 C50 C51 C52 -5.2(5) . . . . ?
O3 C50 C51 C55 -7.3(4) . . . . ?
C49 C50 C51 C55 172.8(3) . . . . ?
C50 C51 C52 C53 1.7(5) . . . . ?
C55 C51 C52 C53 -176.4(4) . . . . ?
C51 C52 C53 C54 2.0(6) . . . . ?
C52 C53 C54 C49 -2.3(6) . . . . ?
C50 C49 C54 C53 -1.1(6) . . . . ?
C48 C49 C54 C53 174.3(4) . . . . ?
C52 C51 C55 C56 64.5(4) . . . . ?
C50 C51 C55 C56 -113.6(3) . . . . ?
C52 C51 C55 C56A 116.4(8) . . . . ?
C50 C51 C55 C56A -61.6(8) . . . . ?
C51 C55 C56 C57 78.5(5) . . . . ?
C56A C55 C56 C57 -28.4(10) . . . . ?
C51 C55 C56 C61 -101.4(4) . . . . ?
C56A C55 C56 C61 151.7(10) . . . . ?
C64 O6 C57 C56 94.4(7) . . . . ?
C64 O6 C57 C58 -92.6(6) . . . . ?
C61 C56 C57 O6 178.8(5) . . . . ?
C55 C56 C57 O6 -1.2(8) . . . . ?
C61 C56 C57 C58 6.0(9) . . . . ?
C55 C56 C57 C58 -173.9(5) . . . . ?
O6 C57 C58 C59 -178.0(5) . . . . ?
C56 C57 C58 C59 -5.3(9) . . . . ?
O6 C57 C58 C62 -0.2(9) . . . . ?
C56 C57 C58 C62 172.5(5) . . . . ?
C57 C58 C59 C60 1.3(6) . . . . ?
C62 C58 C59 C60 -176.5(3) . . . . ?
C58 C59 C60 C61 1.7(6) . . . . ?
C59 C60 C61 C56 -0.9(6) . . . . ?
C57 C56 C61 C60 -2.8(6) . . . . ?
C55 C56 C61 C60 177.1(3) . . . . ?
C56 C55 C56A C57A 37(3) . . . . ?
C51 C55 C56A C57A -58(3) . . . . ?
C56 C55 C56A C61A -152.1(19) . . . . ?
C51 C55 C56A C61A 112.9(14) . . . . ?
C64A O6A C57A C56A -83(6) . . . . ?
C64A O6A C57A C58A 77(5) . . . . ?
C61A C56A C57A O6A 169(4) . . . . ?
C55 C56A C57A O6A -22(7) . . . . ?
C61A C56A C57A C58A 7(6) . . . . ?
C55 C56A C57A C58A 176(3) . . . . ?
O6A C57A C58A C62 17(6) . . . . ?
C56A C57A C58A C62 180(3) . . . . ?
O6A C57A C58A C59A -169(3) . . . . ?
C56A C57A C58A C59A -6(5) . . . . ?
C62 C58A C59A C60A 178.9(18) . . . . ?
C57A C58A C59A C60A 6(4) . . . . ?
C58A C59A C60A C61A -5(3) . . . . ?
C57A C56A C61A C60A -6(4) . . . . ?
C55 C56A C61A C60A -175.3(14) . . . . ?
C59A C60A C61A C56A 4(3) . . . . ?
C59A C58A C62 C36 -111.3(18) . . . . ?
C57A C58A C62 C36 62(3) . . . . ?
C59A C58A C62 C58 154(2) . . . . ?
C57A C58A C62 C58 -33(3) . . . . ?
C35 C36 C62 C58A 53.1(10) . . . . ?
C37 C36 C62 C58A -122.7(9) . . . . ?
C35 C36 C62 C58 111.2(3) . . . . ?
C37 C36 C62 C58 -64.6(4) . . . . ?
C57 C58 C62 C58A 32.6(11) . . . . ?
C59 C58 C62 C58A -149.7(10) . . . . ?
C57 C58 C62 C36 -77.1(5) . . . . ?
C59 C58 C62 C36 100.6(3) . . . . ?
O3 C65 C66 O4 68.7(4) . . . . ?
O4 C67 C68 C69 178.7(3) . . . . ?
C72 C67 C68 C69 -1.1(5) . . . . ?
C67 C68 C69 C70 -0.2(6) . . . . ?
C68 C69 C70 C71 1.7(5) . . . . ?
C68 C69 C70 C15 -179.4(3) . . . . ?
C14 C15 C70 C71 -144.0(3) . . . . ?
C16 C15 C70 C71 -22.0(4) . . . . ?
C24 C15 C70 C71 98.3(3) . . . . ?
C14 C15 C70 C69 37.1(4) . . . . ?
C16 C15 C70 C69 159.1(3) . . . . ?
C24 C15 C70 C69 -80.5(3) . . . . ?
C69 C70 C71 C72 -1.8(4) . . . . ?
C15 C70 C71 C72 179.4(3) . . . . ?
C70 C71 C72 C67 0.4(5) . . . . ?
O4 C67 C72 C71 -178.8(3) . . . . ?
C68 C67 C72 C71 1.0(5) . . . . ?
C2 C1 N1 C4 -3.0(4) . . . . ?
C20 C1 N1 C4 175.5(3) . . . . ?
C3 C4 N1 C1 2.3(4) . . . . ?
C5 C4 N1 C1 -178.5(3) . . . . ?
C8 C9 N2 C6 0.5(4) . . . . ?
C10 C9 N2 C6 -175.4(3) . . . . ?
C7 C6 N2 C9 -0.2(4) . . . . ?
C5 C6 N2 C9 -177.9(3) . . . . ?
C13 C14 N3 C11 0.0(3) . . . . ?
C15 C14 N3 C11 -176.2(3) . . . . ?
C12 C11 N3 C14 0.2(4) . . . . ?
C10 C11 N3 C14 175.7(3) . . . . ?
C17 C16 N4 C19 -0.4(3) . . . . ?
C15 C16 N4 C19 -175.5(2) . . . . ?
C18 C19 N4 C16 0.5(3) . . . . ?
C20 C19 N4 C16 -176.3(3) . . . . ?
C31 C30 O1 C33 0.5(4) . . . . ?
C29 C30 O1 C33 179.6(3) . . . . ?
C34 C33 O1 C30 171.5(2) . . . . ?
C36 C35 O2 C34 90.6(3) . . . . ?
C40 C35 O2 C34 -88.4(3) . . . . ?
C33 C34 O2 C35 170.5(2) . . . . ?
C51 C50 O3 C65 -91.6(4) . . . . ?
C49 C50 O3 C65 88.2(4) . . . . ?
C66 C65 O3 C50 173.8(3) . . . . ?
C68 C67 O4 C66 -3.4(5) . . . . ?
C72 C67 O4 C66 176.4(3) . . . . ?
C65 C66 O4 C67 170.8(3) . . . . ?
C42 C43 O5 C63 92.8(3) . . . . ?
C44 C43 O5 C63 -91.7(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N N5 0.88 2.43 3.279(10) 163.0 .
N2 H2N N5 0.88 2.26 3.143(17) 177.9 .
N3 H3N N5 0.88 2.12 2.992(10) 172.9 .
N4 H4N N5 0.88 2.24 3.106(15) 167.2 .
N1 H1N N5A 0.88 2.22 3.092(7) 168.8 .
N2 H2N N5A 0.88 2.31 3.182(12) 170.2 .
N3 H3N N5A 0.88 2.45 3.320(6) 171.0 .
N4 H4N N5A 0.88 2.33 3.205(11) 174.3 .

_refine_diff_density_max         0.943
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.055

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_shelx
_audit_block_doi                 10.5517/cc13dwjx
_database_code_depnum_ccdc_archive 'CCDC 1025279'
_audit_update_record             
;
2014-09-21 deposited with the CCDC.
2014-12-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_CHEMW03_shelx               
;
PROBLEM: WARNING: The ratio of given/expected molecular weight as
RESPONSE: The utility Squeeze as found in PLATON98 was used to remove 
the contributions to the scattering factors of some highly disordered 
solvent molecules.
;
_vrf_RFACG01_shelx               
;
PROBLEM: The value of the R factor is > 0.15
RESPONSE: This crystal, indeed the entire sample and several batches 
that were grown and regrown, were always poorly diffracting.  For 
example, for this crystal, which was the best of all those attempted, 
there were 24546 unique reflections collected out to 50 degrees in 
2theta, of which, 9383 had I > 3sigma(I).  If the cutoff was set to 
45 degrees in 2theta, there are 18398 unique reflections, of which 
only 9149 had I > 3sigma(I).  Essentially, this crystal was a poorly 
scattering crystal.
;
_vrf_RFACR01_shelx               
;
PROBLEM: The value of the weighted R factor is > 0.35
RESPONSE: see above
;
_vrf_RINTA01_shelx               
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: see above
;
_vrf_PLAT051_shelx               
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .      15.88 %     
RESPONSE: Squeeze was used.
;
_vrf_PLAT019_shelx               
;
PROBLEM: _diffrn_measured_fraction_theta_full/_max < 1.0      0.974 Why ? 
RESPONSE: The strategy to collect data was selected to get 99% coverage on 
a monoclinic cell with 2-fold redundancy.  The initial cell was thought to 
be tetragonal.
;
_vrf_PLAT020_shelx               
;
PROBLEM: The value of Rint is greater than 0.12 .........      0.221       
RESPONSE: see above
;
_vrf_PLAT026_shelx               
;
PROBLEM: Ratio Observed / Unique Reflections too Low ....         38 %     
RESPONSE: see above
;
_vrf_PLAT082_shelx               
;
PROBLEM: High R1 Value ..................................       0.18 Why ? 
RESPONSE: see above
;
_vrf_PLAT084_shelx               
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.44 Why ? 
RESPONSE: see above
;
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ksk1818
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H72 N4 O6, Cs 1+, Cl 1-, C H4 O, C H Cl3'
_chemical_formula_sum            'C74 H77 Cl4 Cs N4 O7'
_chemical_formula_weight         1409.10
# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.028 0.952 0.021 7 1 ' '
2 0.032 0.051 0.609 9 4 ' '
3 0.250 0.501 0.750 660 366 ' '
4 0.250 0.518 0.250 429 203 ' '
5 0.097 0.052 0.965 11 2 ' '
6 0.250 0.989 0.250 40 15 ' '
7 0.403 0.052 0.535 11 2 ' '
8 0.467 0.051 0.891 9 4 ' '
9 0.472 0.952 0.479 7 1 ' '
10 0.533 0.949 0.109 9 4 ' '
11 0.528 0.048 0.521 7 1 ' '
12 0.750 0.499 0.250 660 363 ' '
13 0.597 0.948 0.465 11 3 ' '
14 0.750 0.482 0.750 429 200 ' '
15 0.750 0.011 0.750 40 14 ' '
16 0.903 0.948 0.035 11 3 ' '
17 0.967 0.949 0.391 9 4 ' '
18 0.972 0.048 0.979 7 1 ' '
_platon_squeeze_details          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

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

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

_cell_length_a                   28.4416(13)
_cell_length_b                   17.3237(8)
_cell_length_c                   28.5922(14)
_cell_angle_alpha                90
_cell_angle_beta                 90.135(3)
_cell_angle_gamma                90
_cell_volume                     14087.7(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    4168
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      16.7

_exptl_crystal_description       plates
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_F_000             5824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.732
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
SADABS. Apex II release 2010, Bruker AXS, Inc.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Nonius Kappa CCD with Bruker Apex II detector'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            90097
_diffrn_reflns_av_unetI/netI     0.2928
_diffrn_reflns_av_R_equivalents  0.2210
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.009
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             24546
_reflns_number_gt                9383
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;



_computing_data_collection       'Apex II release 2010, Bruker AXS, Inc.'
_computing_cell_refinement       'Apex II release 2010, Bruker AXS, Inc.'
_computing_data_reduction        'Apex II release 2010, Bruker AXS, Inc.'

_computing_structure_solution    
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_computing_structure_refinement  'Shelxl-2013, Sheldrick, G. M. 2013'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'XL SHELXTL/Plus, Siemens Analytical'



_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.

 
  A large region of the unit cell contained some highly disordered solvent 
molecules.  The solvent appeared to be composed of chloroform and methanol.  
Attempts to model the disorder were unsatisfactory.  The contributions to 
the scattering factors due to these solvent molecules were removed by use of 
the utility SQUEEZE (Sluis and Spek, 1990) in PLATON98 (Spek, 1998).  
PLATON98 was used as incorporated in WinGX (Farrugia, 1999).

;



_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24546
_refine_ls_number_parameters     1557
_refine_ls_number_restraints     1026
_refine_ls_R_factor_all          0.3235
_refine_ls_R_factor_gt           0.1786
_refine_ls_wR_factor_ref         0.4448
_refine_ls_wR_factor_gt          0.3976
_refine_ls_goodness_of_fit_ref   1.839
_refine_ls_restrained_S_all      1.819
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.29618(5) 0.97976(8) 0.01996(6) 0.0606(5) Uani 1 1 d . U . . .
Cl1 Cl 0.29677(18) 0.7112(3) 0.0045(2) 0.0571(15) Uani 1 1 d . U . . .
N1 N 0.2408(5) 0.8441(9) -0.0532(6) 0.051(5) Uani 1 1 d . U . . .
H1N H 0.2482 0.7978 -0.0450 0.061 Uiso 1 1 calc R U . . .
N2 N 0.3631(5) 0.8498(8) -0.0395(5) 0.040(4) Uani 1 1 d . U . . .
H2N H 0.3496 0.8093 -0.0285 0.048 Uiso 1 1 calc R U . . .
N3 N 0.3505(6) 0.8308(9) 0.0764(6) 0.060(5) Uani 1 1 d . U . . .
H3N H 0.3372 0.7979 0.0581 0.072 Uiso 1 1 calc R U . . .
N4 N 0.2295(6) 0.8260(11) 0.0673(7) 0.076(6) Uani 1 1 d . U . . .
H4N H 0.2419 0.7868 0.0536 0.091 Uiso 1 1 calc R U . . .
O1 O 0.4389(4) 0.5131(8) 0.0213(5) 0.056(4) Uani 1 1 d . U . . .
O2 O 0.3939(4) 0.3632(8) -0.0034(5) 0.063(4) Uani 1 1 d . U . . .
O3 O 0.2018(4) 0.3807(8) -0.0376(5) 0.061(4) Uani 1 1 d . U . . .
O4 O 0.1463(5) 0.5214(8) -0.0238(5) 0.063(4) Uani 1 1 d . U . . .
O5 O 0.3106(5) 0.3016(9) -0.0572(5) 0.062(4) Uani 1 1 d . U . . .
O6 O 0.2749(5) 0.2874(8) 0.0983(5) 0.062(4) Uani 1 1 d . U . . .
O8 O 0.2727(6) 1.1168(9) 0.0845(6) 0.091(5) Uani 1 1 d . U . . .
C1 C 0.1995(8) 0.8965(14) -0.0354(9) 0.072(7) Uani 1 1 d . U . . .
C1A C 0.2844(10) 1.0786(18) 0.1289(11) 0.134(12) Uani 1 1 d . U . . .
H1A1 H 0.3097 1.0429 0.1241 0.200 Uiso 1 1 calc R U . . .
H1A2 H 0.2573 1.0511 0.1402 0.200 Uiso 1 1 calc R U . . .
H1A3 H 0.2936 1.1166 0.1516 0.200 Uiso 1 1 calc R U . . .
C2 C 0.1977(7) 0.9590(11) -0.0590(8) 0.055(6) Uani 1 1 d . U . . .
H2 H 0.1757 0.9981 -0.0548 0.066 Uiso 1 1 calc R U . . .
C3 C 0.2347(7) 0.9600(11) -0.0931(8) 0.056(6) Uani 1 1 d . U . . .
H3 H 0.2393 0.9978 -0.1157 0.068 Uiso 1 1 calc R U . . .
C4 C 0.2628(6) 0.8936(11) -0.0863(7) 0.045(5) Uani 1 1 d . U . . .
C5 C 0.3041(7) 0.8696(11) -0.1089(7) 0.046(5) Uani 1 1 d . U . . .
C6 C 0.3481(6) 0.8877(10) -0.0787(7) 0.033(5) Uani 1 1 d . U . . .
C7 C 0.3807(7) 0.9500(12) -0.0784(8) 0.057(6) Uani 1 1 d . U . . .
H7 H 0.3796 0.9894 -0.1006 0.069 Uiso 1 1 calc R U . . .
C8 C 0.4153(7) 0.9485(12) -0.0420(8) 0.056(6) Uani 1 1 d . U . . .
H8 H 0.4399 0.9822 -0.0352 0.067 Uiso 1 1 calc R U . . .
C9 C 0.4011(6) 0.8822(11) -0.0203(7) 0.040(5) Uani 1 1 d . U . . .
C10 C 0.4241(9) 0.8443(14) 0.0264(10) 0.084(8) Uani 1 1 d . U . . .
C11 C 0.3931(7) 0.8610(12) 0.0677(8) 0.057(6) Uani 1 1 d . U . . .
C12 C 0.4041(8) 0.9203(13) 0.1010(8) 0.074(7) Uani 1 1 d . U . . .
H12 H 0.4303 0.9521 0.1029 0.089 Uiso 1 1 calc R U . . .
C13 C 0.3624(8) 0.9170(12) 0.1315(8) 0.068(7) Uani 1 1 d . U . . .
H13 H 0.3579 0.9499 0.1568 0.081 Uiso 1 1 calc R U . . .
C14 C 0.3292(7) 0.8576(11) 0.1181(8) 0.056(6) Uani 1 1 d . U . . .
C15 C 0.2877(8) 0.8280(13) 0.1363(8) 0.059(6) Uani 1 1 d . U . . .
C16 C 0.2454(7) 0.8568(11) 0.1089(8) 0.048(6) Uani 1 1 d . U . . .
C17 C 0.2108(9) 0.9146(15) 0.1195(10) 0.093(8) Uani 1 1 d . U . . .
H17 H 0.2086 0.9421 0.1474 0.111 Uiso 1 1 calc R U . . .
C18 C 0.1806(6) 0.9226(11) 0.0804(7) 0.047(5) Uani 1 1 d . U . . .
H18 H 0.1576 0.9602 0.0764 0.056 Uiso 1 1 calc R U . . .
C19 C 0.1909(6) 0.8669(10) 0.0504(7) 0.035(5) Uani 1 1 d . U . . .
C20 C 0.1713(7) 0.8447(11) 0.0022(8) 0.054(6) Uani 1 1 d . U . . .
C21 C 0.3068(8) 0.9177(12) -0.1549(7) 0.068(7) Uani 1 1 d . U . . .
H21A H 0.2786 0.9098 -0.1729 0.102 Uiso 1 1 calc R U . . .
H21B H 0.3335 0.9014 -0.1729 0.102 Uiso 1 1 calc R U . . .
H21C H 0.3098 0.9715 -0.1474 0.102 Uiso 1 1 calc R U . . .
C22 C 0.3063(7) 0.7829(11) -0.1206(7) 0.058(6) Uani 1 1 d . U . . .
H22A H 0.2997 0.7533 -0.0929 0.087 Uiso 1 1 calc R U . . .
H22B H 0.3371 0.7702 -0.1318 0.087 Uiso 1 1 calc R U . . .
H22C H 0.2834 0.7710 -0.1443 0.087 Uiso 1 1 calc R U . . .
C23 C 0.4737(7) 0.8794(13) 0.0332(8) 0.072(7) Uani 1 1 d . U . . .
H23A H 0.4709 0.9333 0.0404 0.108 Uiso 1 1 calc R U . . .
H23B H 0.4915 0.8732 0.0050 0.108 Uiso 1 1 calc R U . . .
H23C H 0.4894 0.8535 0.0585 0.108 Uiso 1 1 calc R U . . .
C24 C 0.2852(9) 0.8643(14) 0.1865(8) 0.090(8) Uani 1 1 d . U . . .
H24A H 0.2621 0.8374 0.2047 0.135 Uiso 1 1 calc R U . . .
H24B H 0.2767 0.9178 0.1840 0.135 Uiso 1 1 calc R U . . .
H24C H 0.3154 0.8600 0.2014 0.135 Uiso 1 1 calc R U . . .
C25 C 0.2851(8) 0.7486(13) 0.1373(9) 0.090(8) Uani 1 1 d . U . . .
H25A H 0.2833 0.7291 0.1059 0.135 Uiso 1 1 calc R U . . .
H25B H 0.2576 0.7331 0.1543 0.135 Uiso 1 1 calc R U . . .
H25C H 0.3126 0.7282 0.1525 0.135 Uiso 1 1 calc R U . . .
C26 C 0.1209(7) 0.8842(12) -0.0023(8) 0.071(7) Uani 1 1 d . U . . .
H26A H 0.1108 0.8829 -0.0343 0.107 Uiso 1 1 calc R U . . .
H26B H 0.1229 0.9369 0.0081 0.107 Uiso 1 1 calc R U . . .
H26C H 0.0988 0.8568 0.0168 0.107 Uiso 1 1 calc R U . . .
C27 C 0.4277(6) 0.7602(12) 0.0197(8) 0.052(6) Uani 1 1 d . U . . .
C28 C 0.4331(6) 0.7113(12) -0.0192(8) 0.053(6) Uani 1 1 d . U . . .
H28 H 0.4349 0.7373 -0.0476 0.063 Uiso 1 1 calc R U . . .
C29 C 0.4359(6) 0.6377(11) -0.0230(8) 0.048(6) Uani 1 1 d . U . . .
H29 H 0.4368 0.6148 -0.0524 0.058 Uiso 1 1 calc R U . . .
C30 C 0.4375(6) 0.5883(12) 0.0203(8) 0.048(6) Uani 1 1 d . U . . .
C31 C 0.4339(6) 0.6309(11) 0.0627(7) 0.046(5) Uani 1 1 d . U . . .
H31 H 0.4341 0.6050 0.0912 0.055 Uiso 1 1 calc R U . . .
C32 C 0.4301(6) 0.7070(11) 0.0617(8) 0.053(6) Uani 1 1 d . U . . .
H32 H 0.4288 0.7311 0.0907 0.064 Uiso 1 1 calc R U . . .
C33 C 0.4432(7) 0.4693(10) -0.0205(8) 0.053(6) Uani 1 1 d . U . . .
H33A H 0.4166 0.4789 -0.0409 0.063 Uiso 1 1 calc R U . . .
H33B H 0.4718 0.4835 -0.0368 0.063 Uiso 1 1 calc R U . . .
C34 C 0.4447(7) 0.3907(11) -0.0075(8) 0.059(6) Uani 1 1 d . U . . .
H34A H 0.4610 0.3846 0.0221 0.071 Uiso 1 1 calc R U . . .
H34B H 0.4612 0.3609 -0.0311 0.071 Uiso 1 1 calc R U . . .
C35 C 0.3923(7) 0.2874(12) 0.0138(8) 0.054(6) Uani 1 1 d . U . . .
C36 C 0.3788(7) 0.2820(12) 0.0626(8) 0.054(6) Uani 1 1 d . U . . .
C37 C 0.3788(7) 0.2032(13) 0.0746(9) 0.063(6) Uani 1 1 d . U . . .
H37 H 0.3718 0.1938 0.1059 0.076 Uiso 1 1 calc R U . . .
C38 C 0.3865(7) 0.1426(12) 0.0510(8) 0.053(6) Uani 1 1 d . U . . .
H38 H 0.3882 0.0941 0.0650 0.064 Uiso 1 1 calc R U . . .
C39 C 0.3920(8) 0.1521(14) 0.0050(10) 0.078(7) Uani 1 1 d . U . . .
H39 H 0.3926 0.1091 -0.0145 0.093 Uiso 1 1 calc R U . . .
C40 C 0.3969(6) 0.2256(10) -0.0141(7) 0.038(5) Uani 1 1 d . U . . .
C41 C 0.3697(7) 0.3471(12) 0.0915(8) 0.068(7) Uani 1 1 d . U . . .
H41A H 0.3971 0.3805 0.0914 0.082 Uiso 1 1 calc R U . . .
H41B H 0.3648 0.3297 0.1234 0.082 Uiso 1 1 calc R U . . .
C42 C 0.3263(7) 0.3943(12) 0.0755(8) 0.057(6) Uani 1 1 d . U . . .
C43 C 0.2814(8) 0.3566(13) 0.0789(8) 0.065(7) Uani 1 1 d . U . . .
C44 C 0.2391(7) 0.3936(11) 0.0589(7) 0.048(5) Uani 1 1 d . U . . .
C45 C 0.2456(8) 0.4640(13) 0.0419(8) 0.068(7) Uani 1 1 d . U . . .
H45 H 0.2193 0.4882 0.0292 0.082 Uiso 1 1 calc R U . . .
C46 C 0.2905(7) 0.5084(13) 0.0408(8) 0.068(7) Uani 1 1 d . U . . .
H46 H 0.2923 0.5586 0.0293 0.081 Uiso 1 1 calc R U . . .
C47 C 0.3295(7) 0.4689(11) 0.0582(7) 0.053(6) Uani 1 1 d . U . . .
H47 H 0.3586 0.4934 0.0583 0.064 Uiso 1 1 calc R U . . .
C48 C 0.1931(7) 0.3559(11) 0.0576(8) 0.060(6) Uani 1 1 d . U . . .
H48A H 0.1697 0.3922 0.0464 0.071 Uiso 1 1 calc R U . . .
H48B H 0.1844 0.3405 0.0891 0.071 Uiso 1 1 calc R U . . .
C49 C 0.1934(7) 0.2859(12) 0.0264(8) 0.050(6) Uani 1 1 d . U . . .
C50 C 0.2005(7) 0.3043(12) -0.0237(9) 0.058(6) Uani 1 1 d . U . . .
C51 C 0.2103(7) 0.2360(12) -0.0528(8) 0.051(6) Uani 1 1 d . U . . .
C52 C 0.2058(7) 0.1721(12) -0.0367(8) 0.058(6) Uani 1 1 d . U . . .
H52 H 0.2100 0.1307 -0.0569 0.069 Uiso 1 1 calc R U . . .
C53 C 0.1953(7) 0.1555(13) 0.0078(9) 0.061(6) Uani 1 1 d . U . . .
H53 H 0.1916 0.1053 0.0186 0.074 Uiso 1 1 calc R U . . .
C54 C 0.1905(7) 0.2182(14) 0.0358(9) 0.067(7) Uani 1 1 d . U . . .
H54 H 0.1840 0.2073 0.0670 0.080 Uiso 1 1 calc R U . . .
C55 C 0.2310(8) 0.2521(13) -0.1018(9) 0.080(8) Uani 1 1 d . U . . .
H55A H 0.2080 0.2351 -0.1247 0.096 Uiso 1 1 calc R U . . .
H55B H 0.2339 0.3076 -0.1051 0.096 Uiso 1 1 calc R U . . .
C56 C 0.2765(8) 0.2176(12) -0.1146(9) 0.063(6) Uani 1 1 d . U . . .
C57 C 0.3163(8) 0.2469(13) -0.0853(9) 0.064(7) Uani 1 1 d . U . . .
C58 C 0.3574(10) 0.2138(15) -0.0938(10) 0.088(8) Uani 1 1 d . U . . .
C59 C 0.3647(8) 0.1468(12) -0.1258(8) 0.069(7) Uani 1 1 d . U . . .
H59 H 0.3931 0.1204 -0.1281 0.082 Uiso 1 1 calc R U . . .
C60 C 0.3258(9) 0.1280(13) -0.1514(9) 0.075(7) Uani 1 1 d . U . . .
H60 H 0.3287 0.0890 -0.1735 0.090 Uiso 1 1 calc R U . . .
C61 C 0.2816(9) 0.1635(13) -0.1465(9) 0.080(8) Uani 1 1 d . U . . .
H61 H 0.2565 0.1490 -0.1655 0.095 Uiso 1 1 calc R U . . .
C62 C 0.4016(7) 0.2392(11) -0.0652(8) 0.058(6) Uani 1 1 d . U . . .
H62A H 0.4287 0.2111 -0.0766 0.070 Uiso 1 1 calc R U . . .
H62B H 0.4071 0.2937 -0.0706 0.070 Uiso 1 1 calc R U . . .
C63 C 0.2661(9) 0.2930(13) 0.1473(9) 0.091(8) Uani 1 1 d . U . . .
H63A H 0.2935 0.3129 0.1628 0.136 Uiso 1 1 calc R U . . .
H63B H 0.2589 0.2428 0.1595 0.136 Uiso 1 1 calc R U . . .
H63C H 0.2400 0.3271 0.1526 0.136 Uiso 1 1 calc R U . . .
C64 C 0.3144(8) 0.3770(12) -0.0711(9) 0.088(8) Uani 1 1 d . U . . .
H64A H 0.3453 0.3859 -0.0835 0.132 Uiso 1 1 calc R U . . .
H64B H 0.3093 0.4103 -0.0448 0.132 Uiso 1 1 calc R U . . .
H64C H 0.2913 0.3875 -0.0949 0.132 Uiso 1 1 calc R U . . .
C65 C 0.1575(8) 0.4072(13) -0.0598(9) 0.075(7) Uani 1 1 d . U . . .
H65A H 0.1554 0.3857 -0.0910 0.090 Uiso 1 1 calc R U . . .
H65B H 0.1311 0.3877 -0.0419 0.090 Uiso 1 1 calc R U . . .
C66 C 0.1544(7) 0.4863(12) -0.0625(9) 0.067(7) Uani 1 1 d . U . . .
H66A H 0.1836 0.5058 -0.0753 0.080 Uiso 1 1 calc R U . . .
H66B H 0.1295 0.4993 -0.0844 0.080 Uiso 1 1 calc R U . . .
C67 C 0.1509(7) 0.5987(13) -0.0189(9) 0.062(6) Uani 1 1 d . U . . .
C68 C 0.1514(7) 0.6343(13) 0.0230(9) 0.063(6) Uani 1 1 d . U . . .
H68 H 0.1466 0.6029 0.0489 0.076 Uiso 1 1 calc R U . . .
C69 C 0.1575(7) 0.7064(12) 0.0315(8) 0.057(6) Uani 1 1 d . U . . .
H69 H 0.1572 0.7233 0.0624 0.069 Uiso 1 1 calc R U . . .
C70 C 0.1648(7) 0.7608(12) -0.0045(8) 0.055(6) Uani 1 1 d . U . . .
C71 C 0.1590(8) 0.7250(14) -0.0474(10) 0.076(7) Uani 1 1 d . U . . .
H71 H 0.1557 0.7586 -0.0726 0.092 Uiso 1 1 calc R U . . .
C72 C 0.1576(7) 0.6591(13) -0.0573(8) 0.061(6) Uani 1 1 d . U . . .
H72 H 0.1606 0.6438 -0.0884 0.073 Uiso 1 1 calc R U . . .
Cs2 Cs 0.01760(5) 0.04498(7) 0.20480(5) 0.0550(5) Uani 1 1 d . U . . .
Cl2 Cl 0.00227(17) 0.3113(3) 0.2025(2) 0.0521(15) Uani 1 1 d . U . . .
O9 O 0.0190(4) 0.5081(7) 0.0603(4) 0.049(4) Uani 1 1 d . U . . .
O10 O -0.0066(4) 0.6556(8) 0.1042(5) 0.058(4) Uani 1 1 d . U . . .
O11 O -0.0430(4) 0.6430(7) 0.2967(5) 0.049(4) Uani 1 1 d . U . . .
O12 O -0.0293(5) 0.5019(8) 0.3526(5) 0.062(4) Uani 1 1 d . U . . .
O13 O -0.0608(5) 0.7169(8) 0.1883(5) 0.053(4) Uani 1 1 d . U . . .
O14 O 0.0947(4) 0.7371(7) 0.2221(5) 0.050(4) Uani 1 1 d . U . . .
O16 O 0.0852(7) -0.0943(11) 0.2280(6) 0.118(6) Uani 1 1 d . U . . .
N5 N 0.0776(5) 0.1972(8) 0.1514(6) 0.043(4) Uani 1 1 d . U . . .
H5N H 0.0594 0.2324 0.1623 0.052 Uiso 1 1 calc R U . . .
N6 N -0.0395(5) 0.1775(8) 0.1351(6) 0.043(4) Uani 1 1 d . U . . .
H6N H -0.0313 0.2194 0.1491 0.052 Uiso 1 1 calc R U . . .
N7 N -0.0548(5) 0.1756(8) 0.2549(5) 0.042(4) Uani 1 1 d . U . . .
H7N H -0.0428 0.2184 0.2453 0.050 Uiso 1 1 calc R U . . .
N8 N 0.0624(5) 0.1958(8) 0.2700(6) 0.043(4) Uani 1 1 d . U . . .
H8N H 0.0500 0.2350 0.2563 0.052 Uiso 1 1 calc R U . . .
C73 C 0.1183(6) 0.1680(10) 0.1740(7) 0.043(5) Uani 1 1 d . U . . .
C74 C 0.1354(7) 0.1084(11) 0.1440(7) 0.052(6) Uani 1 1 d . U . . .
H74 H 0.1617 0.0777 0.1489 0.063 Uiso 1 1 calc R U . . .
C75 C 0.1039(6) 0.1054(11) 0.1047(7) 0.049(6) Uani 1 1 d . U . . .
H75 H 0.1057 0.0706 0.0800 0.058 Uiso 1 1 calc R U . . .
C76 C 0.0718(7) 0.1603(11) 0.1094(8) 0.049(6) Uani 1 1 d . U . . .
C77 C 0.0276(7) 0.1829(11) 0.0771(7) 0.046(5) Uani 1 1 d . U . . .
C78 C -0.0161(7) 0.1464(11) 0.0977(8) 0.052(6) Uani 1 1 d . U . . .
C79 C -0.0387(7) 0.0773(12) 0.0884(8) 0.059(6) Uani 1 1 d . U . . .
H79 H -0.0294 0.0407 0.0664 0.071 Uiso 1 1 calc R U . . .
C80 C -0.0781(7) 0.0717(10) 0.1176(7) 0.046(5) Uani 1 1 d . U . . .
H80 H -0.1004 0.0325 0.1166 0.055 Uiso 1 1 calc R U . . .
C81 C -0.0785(7) 0.1327(10) 0.1476(7) 0.042(5) Uani 1 1 d . U . . .
C82 C -0.1116(7) 0.1558(11) 0.1877(8) 0.047(5) Uani 1 1 d . U . . .
C83 C -0.0904(7) 0.1297(11) 0.2322(8) 0.052(6) Uani 1 1 d . U . . .
C84 C -0.0939(7) 0.0638(11) 0.2566(7) 0.048(6) Uani 1 1 d . U . . .
H84 H -0.1107 0.0201 0.2477 0.058 Uiso 1 1 calc R U . . .
C85 C -0.0673(8) 0.0728(13) 0.2984(9) 0.070(7) Uani 1 1 d . U . . .
H85 H -0.0669 0.0385 0.3234 0.083 Uiso 1 1 calc R U . . .
C86 C -0.0441(6) 0.1356(10) 0.2958(7) 0.035(5) Uani 1 1 d . U . . .
C87 C -0.0060(8) 0.1742(12) 0.3298(9) 0.063(7) Uani 1 1 d . U . . .
C88 C 0.0428(7) 0.1558(12) 0.3072(8) 0.055(6) Uani 1 1 d . U . . .
C89 C 0.0751(7) 0.1051(11) 0.3219(8) 0.054(6) Uani 1 1 d . U . . .
H89 H 0.0726 0.0753 0.3488 0.065 Uiso 1 1 calc R U . . .
C90 C 0.1130(7) 0.1035(10) 0.2910(7) 0.047(5) Uani 1 1 d . U . . .
H90 H 0.1384 0.0698 0.2918 0.056 Uiso 1 1 calc R U . . .
C91 C 0.1051(7) 0.1624(11) 0.2586(7) 0.049(6) Uani 1 1 d . U . . .
C92 C 0.1359(6) 0.1954(11) 0.2173(7) 0.044(5) Uani 1 1 d . U . . .
C93 C 0.0391(8) 0.1479(12) 0.0313(8) 0.070(7) Uani 1 1 d . U . . .
H93A H 0.0581 0.1027 0.0361 0.106 Uiso 1 1 calc R U . . .
H93B H 0.0560 0.1845 0.0126 0.106 Uiso 1 1 calc R U . . .
H93C H 0.0105 0.1336 0.0156 0.106 Uiso 1 1 calc R U . . .
C94 C -0.1581(9) 0.1020(14) 0.1825(10) 0.106(9) Uani 1 1 d . U . . .
H94A H -0.1802 0.1152 0.2065 0.159 Uiso 1 1 calc R U . . .
H94B H -0.1494 0.0487 0.1856 0.159 Uiso 1 1 calc R U . . .
H94C H -0.1721 0.1103 0.1524 0.159 Uiso 1 1 calc R U . . .
C95 C -0.1207(7) 0.2347(12) 0.1884(8) 0.073(7) Uani 1 1 d . U . . .
H95A H -0.1396 0.2470 0.2152 0.110 Uiso 1 1 calc R U . . .
H95B H -0.1373 0.2491 0.1605 0.110 Uiso 1 1 calc R U . . .
H95C H -0.0915 0.2626 0.1901 0.110 Uiso 1 1 calc R U . . .
C96 C -0.0095(8) 0.1397(13) 0.3784(7) 0.070(7) Uani 1 1 d . U . . .
H96A H -0.0108 0.0845 0.3762 0.105 Uiso 1 1 calc R U . . .
H96B H -0.0376 0.1583 0.3933 0.105 Uiso 1 1 calc R U . . .
H96C H 0.0174 0.1546 0.3965 0.105 Uiso 1 1 calc R U . . .
C97 C 0.1880(7) 0.1636(12) 0.2272(8) 0.072(7) Uani 1 1 d . U . . .
H97A H 0.2106 0.1984 0.2138 0.109 Uiso 1 1 calc R U . . .
H97B H 0.1915 0.1135 0.2133 0.109 Uiso 1 1 calc R U . . .
H97C H 0.1932 0.1601 0.2603 0.109 Uiso 1 1 calc R U . . .
C98 C 0.1337(6) 0.2845(10) 0.2193(7) 0.045(5) Uani 1 1 d . U . . .
H98A H 0.1593 0.3057 0.2016 0.067 Uiso 1 1 calc R U . . .
H98B H 0.1361 0.3013 0.2512 0.067 Uiso 1 1 calc R U . . .
H98C H 0.1044 0.3019 0.2062 0.067 Uiso 1 1 calc R U . . .
C99 C 0.0281(7) 0.2699(11) 0.0735(7) 0.050(6) Uani 1 1 d . U . . .
C100 C 0.0641(6) 0.3169(10) 0.0743(7) 0.043(5) Uani 1 1 d . U . . .
H100 H 0.0936 0.2940 0.0771 0.051 Uiso 1 1 calc R U . . .
C101 C 0.0636(7) 0.3946(12) 0.0714(7) 0.059(6) Uani 1 1 d . U . . .
H101 H 0.0912 0.4230 0.0741 0.070 Uiso 1 1 calc R U . . .
C102 C 0.0177(6) 0.4336(9) 0.0639(6) 0.027(4) Uani 1 1 d . U . . .
C103 C -0.0219(7) 0.3849(11) 0.0627(7) 0.051(6) Uani 1 1 d . U . . .
H103 H -0.0516 0.4068 0.0595 0.061 Uiso 1 1 calc R U . . .
C104 C -0.0182(7) 0.3099(12) 0.0658(7) 0.057(6) Uani 1 1 d . U . . .
H104 H -0.0453 0.2801 0.0633 0.068 Uiso 1 1 calc R U . . .
C105 C -0.0222(7) 0.5488(10) 0.0554(7) 0.046(5) Uani 1 1 d . U . . .
H10A H -0.0437 0.5353 0.0804 0.055 Uiso 1 1 calc R U . . .
H10B H -0.0371 0.5359 0.0258 0.055 Uiso 1 1 calc R U . . .
C106 C -0.0119(7) 0.6317(11) 0.0570(8) 0.062(6) Uani 1 1 d . U . . .
H10C H 0.0167 0.6423 0.0398 0.075 Uiso 1 1 calc R U . . .
H10D H -0.0374 0.6603 0.0424 0.075 Uiso 1 1 calc R U . . .
C107 C 0.0077(7) 0.7339(12) 0.1095(7) 0.053(6) Uani 1 1 d . U . . .
C108 C 0.0571(7) 0.7389(11) 0.1228(7) 0.049(6) Uani 1 1 d . U . . .
C109 C 0.0751(6) 0.8149(9) 0.1216(6) 0.035(5) Uani 1 1 d . U . . .
H109 H 0.1072 0.8237 0.1246 0.042 Uiso 1 1 calc R U . . .
C110 C 0.0445(7) 0.8760(13) 0.1158(7) 0.060(6) Uani 1 1 d . U . . .
H110 H 0.0558 0.9263 0.1164 0.072 Uiso 1 1 calc R U . . .
C111 C -0.0009(8) 0.8634(12) 0.1094(7) 0.056(6) Uani 1 1 d . U . . .
H111 H -0.0207 0.9059 0.1068 0.067 Uiso 1 1 calc R U . . .
C112 C -0.0190(9) 0.7960(15) 0.1067(9) 0.081(8) Uani 1 1 d . U . . .
C113 C -0.0735(7) 0.7877(12) 0.0959(8) 0.065(7) Uani 1 1 d . U . . .
H11A H -0.0821 0.8213 0.0701 0.078 Uiso 1 1 calc R U . . .
H11B H -0.0805 0.7350 0.0869 0.078 Uiso 1 1 calc R U . . .
C114 C -0.1016(7) 0.8090(12) 0.1386(8) 0.057(6) Uani 1 1 d . U . . .
C115 C -0.0934(8) 0.7742(15) 0.1813(10) 0.077(7) Uani 1 1 d . U . . .
C116 C -0.1207(7) 0.7999(12) 0.2216(8) 0.058(6) Uani 1 1 d . U . . .
C117 C -0.1508(8) 0.8603(14) 0.2170(10) 0.084(8) Uani 1 1 d . U . . .
H117 H -0.1655 0.8799 0.2435 0.100 Uiso 1 1 calc R U . . .
C118 C -0.1603(8) 0.8939(13) 0.1733(10) 0.076(7) Uani 1 1 d . U . . .
H118 H -0.1857 0.9273 0.1698 0.091 Uiso 1 1 calc R U . . .
C119 C -0.1334(9) 0.8778(15) 0.1378(10) 0.091(9) Uani 1 1 d . U . . .
H119 H -0.1339 0.9096 0.1116 0.110 Uiso 1 1 calc R U . . .
C120 C -0.1066(8) 0.7593(13) 0.2681(9) 0.082(8) Uani 1 1 d . U . . .
H12A H -0.1292 0.7734 0.2920 0.098 Uiso 1 1 calc R U . . .
H12B H -0.1087 0.7039 0.2636 0.098 Uiso 1 1 calc R U . . .
C121 C -0.0581(8) 0.7785(12) 0.2856(8) 0.061(6) Uani 1 1 d . U . . .
C122 C -0.0263(8) 0.7180(11) 0.2943(7) 0.052(6) Uani 1 1 d . U . . .
C123 C 0.0194(7) 0.7337(11) 0.3019(7) 0.051(6) Uani 1 1 d . U . . .
C124 C 0.0333(8) 0.8114(11) 0.3082(8) 0.060(6) Uani 1 1 d . U . . .
H124 H 0.0643 0.8225 0.3161 0.072 Uiso 1 1 calc R U . . .
C125 C 0.0028(9) 0.8685(15) 0.3031(9) 0.083(8) Uani 1 1 d . U . . .
H125 H 0.0133 0.9187 0.3080 0.099 Uiso 1 1 calc R U . . .
C126 C -0.0422(8) 0.8580(11) 0.2912(7) 0.057(6) Uani 1 1 d . U . . .
H126 H -0.0624 0.8995 0.2867 0.068 Uiso 1 1 calc R U . . .
C127 C 0.0577(7) 0.6736(11) 0.3048(7) 0.057(6) Uani 1 1 d . U . . .
H12C H 0.0518 0.6390 0.3308 0.068 Uiso 1 1 calc R U . . .
H12D H 0.0879 0.6984 0.3099 0.068 Uiso 1 1 calc R U . . .
C128 C 0.0585(6) 0.6276(11) 0.2584(7) 0.041(5) Uani 1 1 d . U . . .
C129 C 0.0765(7) 0.6676(12) 0.2192(8) 0.060(6) Uani 1 1 d . U . . .
C130 C 0.0729(6) 0.6292(11) 0.1726(7) 0.044(5) Uani 1 1 d . U . . .
C131 C 0.0558(7) 0.5550(11) 0.1719(8) 0.053(6) Uani 1 1 d . U . . .
H131 H 0.0559 0.5304 0.1430 0.063 Uiso 1 1 calc R U . . .
C132 C 0.0387(7) 0.5122(12) 0.2089(8) 0.061(6) Uani 1 1 d . U . . .
H132 H 0.0260 0.4629 0.2066 0.074 Uiso 1 1 calc R U . . .
C133 C 0.0435(7) 0.5570(12) 0.2528(8) 0.057(6) Uani 1 1 d . U . . .
H133 H 0.0346 0.5314 0.2800 0.068 Uiso 1 1 calc R U . . .
C134 C 0.0911(7) 0.6703(11) 0.1321(7) 0.056(6) Uani 1 1 d . U . . .
H13A H 0.0923 0.6364 0.1051 0.068 Uiso 1 1 calc R U . . .
H13B H 0.1226 0.6892 0.1384 0.068 Uiso 1 1 calc R U . . .
C135 C -0.0755(8) 0.6456(12) 0.1849(8) 0.077(7) Uani 1 1 d . U . . .
H13C H -0.0499 0.6110 0.1912 0.115 Uiso 1 1 calc R U . . .
H13D H -0.0872 0.6365 0.1539 0.115 Uiso 1 1 calc R U . . .
H13E H -0.1001 0.6369 0.2071 0.115 Uiso 1 1 calc R U . . .
C136 C 0.1442(7) 0.7300(12) 0.2326(9) 0.074(7) Uani 1 1 d . U . . .
H13F H 0.1482 0.7216 0.2656 0.110 Uiso 1 1 calc R U . . .
H13G H 0.1601 0.7765 0.2237 0.110 Uiso 1 1 calc R U . . .
H13H H 0.1571 0.6872 0.2157 0.110 Uiso 1 1 calc R U . . .
C137 C -0.0635(8) 0.6232(12) 0.3410(9) 0.078(7) Uani 1 1 d . U . . .
H13I H -0.0932 0.6499 0.3447 0.094 Uiso 1 1 calc R U . . .
H13J H -0.0427 0.6390 0.3662 0.094 Uiso 1 1 calc R U . . .
C138 C -0.0711(7) 0.5394(12) 0.3431(8) 0.067(7) Uani 1 1 d . U . . .
H13K H -0.0939 0.5276 0.3672 0.080 Uiso 1 1 calc R U . . .
H13L H -0.0836 0.5214 0.3134 0.080 Uiso 1 1 calc R U . . .
C139 C -0.0248(8) 0.4284(13) 0.3498(8) 0.058(6) Uani 1 1 d . U . . .
C140 C 0.0175(7) 0.3867(12) 0.3499(7) 0.053(6) Uani 1 1 d . U . . .
H140 H 0.0441 0.4161 0.3563 0.063 Uiso 1 1 calc R U . . .
C141 C 0.0254(7) 0.3163(11) 0.3427(7) 0.046(5) Uani 1 1 d . U . . .
H141 H 0.0557 0.2960 0.3433 0.055 Uiso 1 1 calc R U . . .
C142 C -0.0158(8) 0.2682(12) 0.3335(8) 0.060(6) Uani 1 1 d . U . . .
C143 C -0.0576(7) 0.2996(10) 0.3345(7) 0.039(5) Uani 1 1 d . U . . .
H143 H -0.0836 0.2679 0.3302 0.046 Uiso 1 1 calc R U . . .
C144 C -0.0643(9) 0.3710(15) 0.3412(9) 0.090(8) Uani 1 1 d . U . . .
H144 H -0.0950 0.3893 0.3408 0.108 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 O8 3.082(17) . ?
Cs1 N2 3.407(13) . ?
Cs1 N3 3.411(16) . ?
Cs1 C1 3.48(2) . ?
Cs1 C4 3.514(19) . ?
Cs1 N1 3.515(16) . ?
Cs1 N4 3.539(17) . ?
Cs1 C6 3.564(17) . ?
Cs1 C2 3.61(2) . ?
Cs1 C16 3.62(2) . ?
Cs1 C9 3.620(17) . ?
Cs1 C14 3.64(2) . ?
N1 C4 1.42(2) . ?
N1 C1 1.57(3) . ?
N1 H1N 0.8600 . ?
N2 C9 1.34(2) . ?
N2 C6 1.37(2) . ?
N2 H2N 0.8600 . ?
N3 C11 1.34(2) . ?
N3 C14 1.42(2) . ?
N3 H3N 0.8600 . ?
N4 C16 1.38(3) . ?
N4 C19 1.39(2) . ?
N4 H4N 0.8600 . ?
O1 C30 1.30(2) . ?
O1 C33 1.42(2) . ?
O2 C35 1.40(2) . ?
O2 C34 1.53(2) . ?
O3 C50 1.38(2) . ?
O3 C65 1.48(2) . ?
O4 C66 1.28(2) . ?
O4 C67 1.35(2) . ?
O5 C57 1.25(2) . ?
O5 C64 1.37(2) . ?
O6 C43 1.33(2) . ?
O6 C63 1.43(3) . ?
O8 C1A 1.47(3) . ?
C1 C2 1.28(3) . ?
C1 C20 1.61(3) . ?
C1A H1A1 0.9600 . ?
C1A H1A2 0.9600 . ?
C1A H1A3 0.9600 . ?
C2 C3 1.43(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.41(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.40(2) . ?
C5 C22 1.54(2) . ?
C5 C6 1.55(3) . ?
C5 C21 1.56(3) . ?
C6 C7 1.42(2) . ?
C7 C8 1.43(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.37(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.62(3) . ?
C10 C27 1.47(3) . ?
C10 C11 1.50(3) . ?
C10 C23 1.55(3) . ?
C11 C12 1.44(3) . ?
C12 C13 1.47(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.45(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.39(3) . ?
C15 C25 1.38(3) . ?
C15 C16 1.52(3) . ?
C15 C24 1.57(3) . ?
C16 C17 1.44(3) . ?
C17 C18 1.42(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.32(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.54(3) . ?
C20 C70 1.48(3) . ?
C20 C26 1.59(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.41(3) . ?
C27 C32 1.52(3) . ?
C28 C29 1.28(2) . ?
C28 H28 0.9300 . ?
C29 C30 1.50(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.42(3) . ?
C31 C32 1.32(2) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.41(2) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C40 1.34(2) . ?
C35 C36 1.45(3) . ?
C36 C37 1.41(3) . ?
C36 C41 1.42(3) . ?
C37 C38 1.27(3) . ?
C37 H37 0.9300 . ?
C38 C39 1.33(3) . ?
C38 Cs1 3.92(2) 1_545 ?
C38 H38 0.9300 . ?
C39 C40 1.39(3) . ?
C39 H39 0.9300 . ?
C40 C62 1.49(3) . ?
C41 C42 1.55(3) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C47 1.39(3) . ?
C42 C43 1.44(3) . ?
C43 C44 1.48(3) . ?
C44 C45 1.33(3) . ?
C44 C48 1.46(2) . ?
C45 C46 1.49(3) . ?
C45 H45 0.9300 . ?
C46 C47 1.40(3) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 C49 1.51(3) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C54 1.21(2) . ?
C49 C50 1.48(3) . ?
C50 C51 1.47(3) . ?
C51 C52 1.21(2) . ?
C51 C55 1.55(3) . ?
C52 C53 1.34(3) . ?
C52 H52 0.9300 . ?
C53 C54 1.36(3) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C56 1.47(3) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C61 1.32(3) . ?
C56 C57 1.49(3) . ?
C57 C58 1.33(3) . ?
C58 C59 1.49(3) . ?
C58 C62 1.56(3) . ?
C59 C60 1.36(3) . ?
C59 H59 0.9300 . ?
C60 C61 1.41(3) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 C66 1.38(3) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.35(3) . ?
C67 C72 1.53(3) . ?
C68 C69 1.28(2) . ?
C68 H68 0.9300 . ?
C69 C70 1.41(3) . ?
C69 H69 0.9300 . ?
C70 C71 1.38(3) . ?
C71 C72 1.18(3) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
Cs2 O16 3.155(18) . ?
Cs2 N7 3.381(14) . ?
Cs2 N6 3.445(14) . ?
Cs2 N8 3.453(14) . ?
Cs2 N5 3.493(14) . ?
Cs2 C83 3.50(2) . ?
Cs2 C86 3.512(18) . ?
Cs2 C84 3.519(19) . ?
Cs2 C81 3.526(18) . ?
Cs2 C91 3.562(18) . ?
Cs2 C88 3.57(2) . ?
Cs2 C85 3.64(2) . ?
O9 C102 1.295(18) . ?
O9 C105 1.374(19) . ?
O10 C106 1.42(2) . ?
O10 C107 1.42(2) . ?
O11 C122 1.39(2) . ?
O11 C137 1.44(2) . ?
O12 C139 1.28(2) . ?
O12 C138 1.38(2) . ?
O13 C135 1.31(2) . ?
O13 C115 1.37(3) . ?
O14 C129 1.31(2) . ?
O14 C136 1.44(2) . ?
N5 C76 1.37(2) . ?
N5 C73 1.42(2) . ?
N5 H5N 0.8600 . ?
N6 C78 1.37(2) . ?
N6 C81 1.40(2) . ?
N6 H6N 0.8600 . ?
N7 C86 1.39(2) . ?
N7 C83 1.44(2) . ?
N7 H7N 0.8600 . ?
N8 C91 1.39(2) . ?
N8 C88 1.39(2) . ?
N8 H8N 0.8600 . ?
C73 C92 1.42(3) . ?
C73 C74 1.43(3) . ?
C74 C75 1.44(3) . ?
C74 H74 0.9300 . ?
C75 C76 1.33(2) . ?
C75 H75 0.9300 . ?
C76 C77 1.60(3) . ?
C77 C93 1.48(3) . ?
C77 C99 1.51(3) . ?
C77 C78 1.52(3) . ?
C78 C79 1.39(3) . ?
C79 C80 1.40(2) . ?
C79 H79 0.9300 . ?
C80 C81 1.36(2) . ?
C80 H80 0.9300 . ?
C81 C82 1.54(3) . ?
C82 C95 1.39(2) . ?
C82 C83 1.48(3) . ?
C82 C94 1.63(3) . ?
C83 C84 1.34(2) . ?
C84 C85 1.42(3) . ?
C84 H84 0.9300 . ?
C85 C86 1.28(2) . ?
C85 H85 0.9300 . ?
C86 C87 1.60(3) . ?
C87 C96 1.52(3) . ?
C87 C88 1.56(3) . ?
C87 C142 1.66(3) . ?
C88 C89 1.34(3) . ?
C89 C90 1.40(2) . ?
C89 H89 0.9300 . ?
C90 C91 1.39(3) . ?
C90 H90 0.9300 . ?
C91 C92 1.58(3) . ?
C92 C98 1.55(2) . ?
C92 C97 1.61(3) . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C99 C100 1.31(2) . ?
C99 C104 1.50(3) . ?
C100 C101 1.35(2) . ?
C100 H100 0.9300 . ?
C101 C102 1.49(2) . ?
C101 H101 0.9300 . ?
C102 C103 1.41(2) . ?
C103 C104 1.31(2) . ?
C103 H103 0.9300 . ?
C104 H104 0.9300 . ?
C105 C106 1.47(2) . ?
C105 H10A 0.9700 . ?
C105 H10B 0.9700 . ?
C106 H10C 0.9700 . ?
C106 H10D 0.9700 . ?
C107 C112 1.32(3) . ?
C107 C108 1.46(3) . ?
C108 C109 1.41(2) . ?
C108 C134 1.56(3) . ?
C109 C110 1.38(2) . ?
C109 H109 0.9300 . ?
C110 C111 1.32(3) . ?
C110 H110 0.9300 . ?
C111 C112 1.28(3) . ?
C111 H111 0.9300 . ?
C112 C113 1.59(3) . ?
C113 C114 1.50(3) . ?
C113 H11A 0.9700 . ?
C113 H11B 0.9700 . ?
C114 C115 1.38(3) . ?
C114 C119 1.50(3) . ?
C115 C116 1.46(3) . ?
C116 C117 1.36(3) . ?
C116 C120 1.56(3) . ?
C117 C118 1.40(3) . ?
C117 H117 0.9300 . ?
C118 C119 1.31(3) . ?
C118 H118 0.9300 . ?
C119 H119 0.9300 . ?
C120 C121 1.50(3) . ?
C120 H12A 0.9700 . ?
C120 H12B 0.9700 . ?
C121 C122 1.41(3) . ?
C121 C126 1.46(3) . ?
C122 C123 1.34(3) . ?
C123 C124 1.41(3) . ?
C123 C127 1.51(2) . ?
C124 C125 1.32(3) . ?
C124 H124 0.9300 . ?
C125 C126 1.33(3) . ?
C125 H125 0.9300 . ?
C126 H126 0.9300 . ?
C127 C128 1.55(3) . ?
C127 H12C 0.9700 . ?
C127 H12D 0.9700 . ?
C128 C133 1.30(2) . ?
C128 C129 1.42(3) . ?
C129 C130 1.49(3) . ?
C130 C131 1.37(2) . ?
C130 C134 1.46(3) . ?
C131 C132 1.38(3) . ?
C131 H131 0.9300 . ?
C132 C133 1.48(3) . ?
C132 H132 0.9300 . ?
C133 H133 0.9300 . ?
C134 H13A 0.9700 . ?
C134 H13B 0.9700 . ?
C135 H13C 0.9600 . ?
C135 H13D 0.9600 . ?
C135 H13E 0.9600 . ?
C136 H13F 0.9600 . ?
C136 H13G 0.9600 . ?
C136 H13H 0.9600 . ?
C137 C138 1.47(3) . ?
C137 H13I 0.9700 . ?
C137 H13J 0.9700 . ?
C138 H13K 0.9700 . ?
C138 H13L 0.9700 . ?
C139 C140 1.40(3) . ?
C139 C144 1.52(3) . ?
C140 C141 1.26(2) . ?
C140 H140 0.9300 . ?
C141 C142 1.46(3) . ?
C141 H141 0.9300 . ?
C142 C143 1.31(2) . ?
C143 C144 1.27(3) . ?
C143 H143 0.9300 . ?
C144 H144 0.9300 . ?

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
O8 Cs1 N2 158.5(4) . . ?
O8 Cs1 N3 113.5(4) . . ?
N2 Cs1 N3 58.9(4) . . ?
O8 Cs1 C1 114.8(5) . . ?
N2 Cs1 C1 86.6(5) . . ?
N3 Cs1 C1 104.9(5) . . ?
O8 Cs1 C4 141.9(5) . . ?
N2 Cs1 C4 55.8(4) . . ?
N3 Cs1 C4 102.0(4) . . ?
C1 Cs1 C4 38.7(5) . . ?
O8 Cs1 N1 140.7(4) . . ?
N2 Cs1 N1 60.7(3) . . ?
N3 Cs1 N1 88.7(4) . . ?
C1 Cs1 N1 26.0(4) . . ?
C4 Cs1 N1 23.4(4) . . ?
O8 Cs1 N4 103.5(5) . . ?
N2 Cs1 N4 89.6(4) . . ?
N3 Cs1 N4 59.5(4) . . ?
C1 Cs1 N4 55.9(5) . . ?
C4 Cs1 N4 82.4(5) . . ?
N1 Cs1 N4 59.0(4) . . ?
O8 Cs1 C6 155.5(4) . . ?
N2 Cs1 C6 22.5(3) . . ?
N3 Cs1 C6 81.2(4) . . ?
C1 Cs1 C6 77.5(5) . . ?
C4 Cs1 C6 40.3(4) . . ?
N1 Cs1 C6 54.2(4) . . ?
N4 Cs1 C6 100.9(4) . . ?
O8 Cs1 C2 106.4(5) . . ?
N2 Cs1 C2 93.2(4) . . ?
N3 Cs1 C2 124.7(4) . . ?
C1 Cs1 C2 20.6(4) . . ?
C4 Cs1 C2 37.8(5) . . ?
N1 Cs1 C2 38.4(4) . . ?
N4 Cs1 C2 75.5(5) . . ?
C6 Cs1 C2 77.4(5) . . ?
O8 Cs1 C16 86.8(4) . . ?
N2 Cs1 C16 100.7(4) . . ?
N3 Cs1 C16 53.4(4) . . ?
C1 Cs1 C16 76.1(5) . . ?
C4 Cs1 C16 104.5(5) . . ?
N1 Cs1 C16 81.1(4) . . ?
N4 Cs1 C16 22.2(4) . . ?
C6 Cs1 C16 117.3(4) . . ?
C2 Cs1 C16 94.0(5) . . ?
O8 Cs1 C9 136.9(4) . . ?
N2 Cs1 C9 21.6(3) . . ?
N3 Cs1 C9 54.8(4) . . ?
C1 Cs1 C9 108.3(5) . . ?
C4 Cs1 C9 75.4(4) . . ?
N1 Cs1 C9 82.4(4) . . ?
N4 Cs1 C9 102.3(4) . . ?
C6 Cs1 C9 36.5(4) . . ?
C2 Cs1 C9 113.2(5) . . ?
C16 Cs1 C9 106.2(4) . . ?
O8 Cs1 C14 92.4(5) . . ?
N2 Cs1 C14 81.8(4) . . ?
N3 Cs1 C14 22.9(4) . . ?
C1 Cs1 C14 108.2(5) . . ?
C4 Cs1 C14 119.3(5) . . ?
N1 Cs1 C14 100.6(4) . . ?
N4 Cs1 C14 53.4(5) . . ?
C6 Cs1 C14 104.1(4) . . ?
C2 Cs1 C14 128.5(5) . . ?
C16 Cs1 C14 38.6(5) . . ?
C9 Cs1 C14 76.2(5) . . ?
C4 N1 C1 101.4(15) . . ?
C4 N1 Cs1 78.3(10) . . ?
C1 N1 Cs1 75.9(10) . . ?
C4 N1 H1N 129.3 . . ?
C1 N1 H1N 129.3 . . ?
Cs1 N1 H1N 110.7 . . ?
C9 N2 C6 112.8(16) . . ?
C9 N2 Cs1 88.2(10) . . ?
C6 N2 Cs1 85.2(9) . . ?
C9 N2 H2N 123.6 . . ?
C6 N2 H2N 123.6 . . ?
Cs1 N2 H2N 95.9 . . ?
C11 N3 C14 114.6(18) . . ?
C11 N3 Cs1 91.5(12) . . ?
C14 N3 Cs1 87.5(11) . . ?
C11 N3 H3N 122.7 . . ?
C14 N3 H3N 122.7 . . ?
Cs1 N3 H3N 91.0 . . ?
C16 N4 C19 111.0(18) . . ?
C16 N4 Cs1 82.2(11) . . ?
C19 N4 Cs1 84.7(11) . . ?
C16 N4 H4N 124.5 . . ?
C19 N4 H4N 124.5 . . ?
Cs1 N4 H4N 101.6 . . ?
C30 O1 C33 121.1(16) . . ?
C35 O2 C34 110.5(14) . . ?
C50 O3 C65 113.3(15) . . ?
C66 O4 C67 122.7(19) . . ?
C57 O5 C64 122(2) . . ?
C43 O6 C63 111.8(18) . . ?
C1A O8 Cs1 97.0(15) . . ?
C2 C1 N1 110(2) . . ?
C2 C1 C20 144(2) . . ?
N1 C1 C20 105.5(18) . . ?
C2 C1 Cs1 85.4(14) . . ?
N1 C1 Cs1 78.2(10) . . ?
C20 C1 Cs1 108.7(13) . . ?
O8 C1A H1A1 109.5 . . ?
O8 C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
O8 C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
C1 C2 C3 110(2) . . ?
C1 C2 Cs1 74.0(14) . . ?
C3 C2 Cs1 81.6(12) . . ?
C1 C2 H2 125.0 . . ?
C3 C2 H2 125.0 . . ?
Cs1 C2 H2 111.5 . . ?
C4 C3 C2 108.2(19) . . ?
C4 C3 Cs1 71.9(11) . . ?
C2 C3 Cs1 75.7(12) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Cs1 C3 H3 118.4 . . ?
C5 C4 C3 131(2) . . ?
C5 C4 N1 119.8(18) . . ?
C3 C4 N1 109.4(17) . . ?
C5 C4 Cs1 107.4(12) . . ?
C3 C4 Cs1 85.6(12) . . ?
N1 C4 Cs1 78.4(11) . . ?
C4 C5 C22 114.9(16) . . ?
C4 C5 C6 111.0(17) . . ?
C22 C5 C6 106.5(16) . . ?
C4 C5 C21 105.8(18) . . ?
C22 C5 C21 109.6(17) . . ?
C6 C5 C21 108.8(15) . . ?
N2 C6 C7 99.1(17) . . ?
N2 C6 C5 127.6(16) . . ?
C7 C6 C5 132.9(17) . . ?
N2 C6 Cs1 72.3(9) . . ?
C7 C6 Cs1 85.8(11) . . ?
C5 C6 Cs1 101.3(10) . . ?
C6 C7 C8 116(2) . . ?
C6 C7 Cs1 71.9(10) . . ?
C8 C7 Cs1 84.1(12) . . ?
C6 C7 H7 122.1 . . ?
C8 C7 H7 122.1 . . ?
Cs1 C7 H7 112.9 . . ?
C9 C8 C7 98.2(19) . . ?
C9 C8 Cs1 69.5(11) . . ?
C7 C8 Cs1 74.3(11) . . ?
C9 C8 H8 130.9 . . ?
C7 C8 H8 130.9 . . ?
Cs1 C8 H8 118.4 . . ?
N2 C9 C8 113.9(18) . . ?
N2 C9 C10 119.5(18) . . ?
C8 C9 C10 126.5(19) . . ?
N2 C9 Cs1 70.2(9) . . ?
C8 C9 Cs1 89.8(11) . . ?
C10 C9 Cs1 105.0(12) . . ?
C27 C10 C11 110(2) . . ?
C27 C10 C23 109.9(19) . . ?
C11 C10 C23 111(2) . . ?
C27 C10 C9 109(2) . . ?
C11 C10 C9 109.3(18) . . ?
C23 C10 C9 108.0(19) . . ?
N3 C11 C12 110(2) . . ?
N3 C11 C10 127(2) . . ?
C12 C11 C10 122(2) . . ?
N3 C11 Cs1 67.2(11) . . ?
C12 C11 Cs1 90.4(13) . . ?
C10 C11 Cs1 104.8(14) . . ?
C11 C12 C13 101(2) . . ?
C11 C12 H12 129.5 . . ?
C13 C12 H12 129.5 . . ?
C14 C13 C12 113(2) . . ?
C14 C13 Cs1 70.4(12) . . ?
C12 C13 Cs1 83.8(14) . . ?
C14 C13 H13 123.3 . . ?
C12 C13 H13 123.3 . . ?
Cs1 C13 H13 113.8 . . ?
C15 C14 N3 124(2) . . ?
C15 C14 C13 136(2) . . ?
N3 C14 C13 100.0(18) . . ?
C15 C14 Cs1 106.6(14) . . ?
N3 C14 Cs1 69.6(11) . . ?
C13 C14 Cs1 87.5(13) . . ?
C25 C15 C14 115(2) . . ?
C25 C15 C16 107(2) . . ?
C14 C15 C16 111(2) . . ?
C25 C15 C24 112(2) . . ?
C14 C15 C24 104(2) . . ?
C16 C15 C24 107.6(17) . . ?
N4 C16 C17 103(2) . . ?
N4 C16 C15 125.1(18) . . ?
C17 C16 C15 131(2) . . ?
N4 C16 Cs1 75.6(11) . . ?
C17 C16 Cs1 90.8(13) . . ?
C15 C16 Cs1 103.9(13) . . ?
C18 C17 C16 108(2) . . ?
C18 C17 Cs1 76.9(14) . . ?
C16 C17 Cs1 67.6(12) . . ?
C18 C17 H17 125.8 . . ?
C16 C17 H17 125.8 . . ?
Cs1 C17 H17 121.2 . . ?
C19 C18 C17 108(2) . . ?
C19 C18 Cs1 72.9(11) . . ?
C17 C18 Cs1 82.1(13) . . ?
C19 C18 H18 126.1 . . ?
C17 C18 H18 126.1 . . ?
Cs1 C18 H18 111.5 . . ?
C18 C19 N4 108.8(18) . . ?
C18 C19 C20 133.1(18) . . ?
N4 C19 C20 117.9(18) . . ?
C18 C19 Cs1 87.0(11) . . ?
N4 C19 Cs1 73.2(10) . . ?
C20 C19 Cs1 102.4(11) . . ?
C70 C20 C19 114.1(18) . . ?
C70 C20 C26 107.5(16) . . ?
C19 C20 C26 106.7(16) . . ?
C70 C20 C1 121.6(19) . . ?
C19 C20 C1 106.1(16) . . ?
C26 C20 C1 98.9(16) . . ?
C5 C21 H21A 109.5 . . ?
C5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C5 C22 H22A 109.5 . . ?
C5 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C5 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C10 C23 H23A 109.5 . . ?
C10 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C10 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C15 C24 H24A 109.5 . . ?
C15 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C15 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C15 C25 H25A 109.5 . . ?
C15 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C15 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C10 135(2) . . ?
C28 C27 C32 104.8(18) . . ?
C10 C27 C32 120(2) . . ?
C29 C28 C27 132(2) . . ?
C29 C28 H28 113.9 . . ?
C27 C28 H28 113.9 . . ?
C28 C29 C30 120(2) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
O1 C30 C31 120.0(19) . . ?
O1 C30 C29 126.0(19) . . ?
C31 C30 C29 113.8(18) . . ?
C32 C31 C30 120(2) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C27 129(2) . . ?
C31 C32 H32 115.6 . . ?
C27 C32 H32 115.6 . . ?
C34 C33 O1 107.3(18) . . ?
C34 C33 H33A 110.2 . . ?
O1 C33 H33A 110.2 . . ?
C34 C33 H33B 110.2 . . ?
O1 C33 H33B 110.2 . . ?
H33A C33 H33B 108.5 . . ?
C33 C34 O2 107.0(16) . . ?
C33 C34 H34A 110.3 . . ?
O2 C34 H34A 110.3 . . ?
C33 C34 H34B 110.3 . . ?
O2 C34 H34B 110.3 . . ?
H34A C34 H34B 108.6 . . ?
C40 C35 O2 122(2) . . ?
C40 C35 C36 123(2) . . ?
O2 C35 C36 114.0(18) . . ?
C37 C36 C41 129(2) . . ?
C37 C36 C35 107(2) . . ?
C41 C36 C35 124(2) . . ?
C38 C37 C36 132(2) . . ?
C38 C37 H37 113.8 . . ?
C36 C37 H37 113.8 . . ?
C37 C38 C39 116(2) . . ?
C37 C38 Cs1 127.1(15) . 1_545 ?
C39 C38 Cs1 86.8(14) . 1_545 ?
C37 C38 H38 121.8 . . ?
C39 C38 H38 121.8 . . ?
Cs1 C38 H38 58.7 1_545 . ?
C38 C39 C40 121(2) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C35 C40 C39 119(2) . . ?
C35 C40 C62 117.8(18) . . ?
C39 C40 C62 123(2) . . ?
C36 C41 C42 113.1(19) . . ?
C36 C41 H41A 109.0 . . ?
C42 C41 H41A 109.0 . . ?
C36 C41 H41B 109.0 . . ?
C42 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
C47 C42 C43 120(2) . . ?
C47 C42 C41 122.9(18) . . ?
C43 C42 C41 117(2) . . ?
O6 C43 C42 124(2) . . ?
O6 C43 C44 116.0(19) . . ?
C42 C43 C44 120(2) . . ?
C45 C44 C48 121.8(19) . . ?
C45 C44 C43 115(2) . . ?
C48 C44 C43 122.8(19) . . ?
C44 C45 C46 127(2) . . ?
C44 C45 H45 116.5 . . ?
C46 C45 H45 116.5 . . ?
C47 C46 C45 115(2) . . ?
C47 C46 H46 122.6 . . ?
C45 C46 H46 122.6 . . ?
C42 C47 C46 122(2) . . ?
C42 C47 H47 119.0 . . ?
C46 C47 H47 119.0 . . ?
C44 C48 C49 111.6(17) . . ?
C44 C48 H48A 109.3 . . ?
C49 C48 H48A 109.3 . . ?
C44 C48 H48B 109.3 . . ?
C49 C48 H48B 109.3 . . ?
H48A C48 H48B 108.0 . . ?
C54 C49 C50 116(2) . . ?
C54 C49 C48 131(2) . . ?
C50 C49 C48 113.6(18) . . ?
O3 C50 C51 127(2) . . ?
O3 C50 C49 119.3(18) . . ?
C51 C50 C49 113.5(19) . . ?
C52 C51 C50 120(2) . . ?
C52 C51 C55 124(2) . . ?
C50 C51 C55 116.1(19) . . ?
C51 C52 C53 126(2) . . ?
C51 C52 H52 117.1 . . ?
C53 C52 H52 117.1 . . ?
C52 C53 C54 114(2) . . ?
C52 C53 H53 122.8 . . ?
C54 C53 H53 122.8 . . ?
C49 C54 C53 130(3) . . ?
C49 C54 H54 115.1 . . ?
C53 C54 H54 115.1 . . ?
C56 C55 C51 119(2) . . ?
C56 C55 H55A 107.5 . . ?
C51 C55 H55A 107.5 . . ?
C56 C55 H55B 107.5 . . ?
C51 C55 H55B 107.5 . . ?
H55A C55 H55B 107.0 . . ?
C61 C56 C55 124(2) . . ?
C61 C56 C57 123(2) . . ?
C55 C56 C57 113(2) . . ?
O5 C57 C58 124(2) . . ?
O5 C57 C56 121(2) . . ?
C58 C57 C56 115(2) . . ?
C57 C58 C59 125(3) . . ?
C57 C58 C62 120(2) . . ?
C59 C58 C62 115(2) . . ?
C60 C59 C58 114(2) . . ?
C60 C59 H59 123.2 . . ?
C58 C59 H59 123.2 . . ?
C59 C60 C61 125(2) . . ?
C59 C60 H60 117.7 . . ?
C61 C60 H60 117.7 . . ?
C56 C61 C60 119(3) . . ?
C56 C61 H61 120.7 . . ?
C60 C61 H61 120.7 . . ?
C40 C62 C58 113.4(18) . . ?
C40 C62 H62A 108.9 . . ?
C58 C62 H62A 108.9 . . ?
C40 C62 H62B 108.9 . . ?
C58 C62 H62B 108.9 . . ?
H62A C62 H62B 107.7 . . ?
O6 C63 H63A 109.5 . . ?
O6 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
O6 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O5 C64 H64A 109.5 . . ?
O5 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
O5 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 O3 112.8(19) . . ?
C66 C65 H65A 109.0 . . ?
O3 C65 H65A 109.0 . . ?
C66 C65 H65B 109.0 . . ?
O3 C65 H65B 109.0 . . ?
H65A C65 H65B 107.8 . . ?
O4 C66 C65 116(2) . . ?
O4 C66 H66A 108.3 . . ?
C65 C66 H66A 108.3 . . ?
O4 C66 H66B 108.3 . . ?
C65 C66 H66B 108.3 . . ?
H66A C66 H66B 107.4 . . ?
C68 C67 O4 123(2) . . ?
C68 C67 C72 109(2) . . ?
O4 C67 C72 128(2) . . ?
C69 C68 C67 128(2) . . ?
C69 C68 H68 116.0 . . ?
C67 C68 H68 116.0 . . ?
C68 C69 C70 122(2) . . ?
C68 C69 H69 119.0 . . ?
C70 C69 H69 119.0 . . ?
C71 C70 C69 109(2) . . ?
C71 C70 C20 125(2) . . ?
C69 C70 C20 126(2) . . ?
C72 C71 C70 131(3) . . ?
C72 C71 H71 114.7 . . ?
C70 C71 H71 114.7 . . ?
C71 C72 C67 120(3) . . ?
C71 C72 H72 120.2 . . ?
C67 C72 H72 120.2 . . ?
O16 Cs2 N7 142.6(4) . . ?
O16 Cs2 N6 156.6(4) . . ?
N7 Cs2 N6 60.8(4) . . ?
O16 Cs2 N8 104.0(4) . . ?
N7 Cs2 N8 59.3(4) . . ?
N6 Cs2 N8 88.9(4) . . ?
O16 Cs2 N5 111.8(4) . . ?
N7 Cs2 N5 88.8(4) . . ?
N6 Cs2 N5 58.3(4) . . ?
N8 Cs2 N5 59.0(4) . . ?
O16 Cs2 C83 144.0(5) . . ?
N7 Cs2 C83 24.1(4) . . ?
N6 Cs2 C83 55.7(5) . . ?
N8 Cs2 C83 83.4(4) . . ?
N5 Cs2 C83 102.2(4) . . ?
O16 Cs2 C86 119.4(4) . . ?
N7 Cs2 C86 23.2(4) . . ?
N6 Cs2 C86 84.0(4) . . ?
N8 Cs2 C86 56.3(4) . . ?
N5 Cs2 C86 103.4(4) . . ?
C83 Cs2 C86 37.4(5) . . ?
O16 Cs2 C84 122.1(5) . . ?
N7 Cs2 C84 37.7(4) . . ?
N6 Cs2 C84 75.9(4) . . ?
N8 Cs2 C84 92.0(4) . . ?
N5 Cs2 C84 123.7(4) . . ?
C83 Cs2 C84 22.0(4) . . ?
C86 Cs2 C84 36.4(4) . . ?
O16 Cs2 C81 154.0(5) . . ?
N7 Cs2 C81 55.6(4) . . ?
N6 Cs2 C81 23.1(3) . . ?
N8 Cs2 C81 102.1(4) . . ?
N5 Cs2 C81 81.4(4) . . ?
C83 Cs2 C81 40.7(5) . . ?
C86 Cs2 C81 76.3(5) . . ?
C84 Cs2 C81 57.1(5) . . ?
O16 Cs2 C91 85.5(5) . . ?
N7 Cs2 C91 82.0(4) . . ?
N6 Cs2 C91 101.4(4) . . ?
N8 Cs2 C91 22.7(4) . . ?
N5 Cs2 C91 54.3(4) . . ?
C83 Cs2 C91 106.1(5) . . ?
C86 Cs2 C91 76.9(4) . . ?
C84 Cs2 C91 113.3(5) . . ?
C81 Cs2 C91 119.6(5) . . ?
O16 Cs2 C88 96.8(5) . . ?
N7 Cs2 C88 54.2(4) . . ?
N6 Cs2 C88 102.1(5) . . ?
N8 Cs2 C88 22.7(4) . . ?
N5 Cs2 C88 81.7(4) . . ?
C83 Cs2 C88 76.4(5) . . ?
C86 Cs2 C88 41.6(4) . . ?
C84 Cs2 C88 77.6(5) . . ?
C81 Cs2 C88 107.6(5) . . ?
C91 Cs2 C88 36.9(5) . . ?
O16 Cs2 C85 110.6(5) . . ?
N7 Cs2 C85 36.3(4) . . ?
N6 Cs2 C85 91.4(5) . . ?
N8 Cs2 C85 75.4(4) . . ?
N5 Cs2 C85 123.1(4) . . ?
C83 Cs2 C85 36.4(5) . . ?
C86 Cs2 C85 20.4(4) . . ?
C84 Cs2 C85 22.8(4) . . ?
C81 Cs2 C85 76.6(5) . . ?
C91 Cs2 C85 94.1(5) . . ?
C88 Cs2 C85 57.2(5) . . ?
C102 O9 C105 119.7(14) . . ?
C106 O10 C107 114.1(15) . . ?
C122 O11 C137 114.0(15) . . ?
C139 O12 C138 122.7(18) . . ?
C135 O13 C115 117.2(17) . . ?
C129 O14 C136 108.6(15) . . ?
C76 N5 C73 109.2(16) . . ?
C76 N5 Cs2 88.5(10) . . ?
C73 N5 Cs2 86.1(9) . . ?
C76 N5 H5N 125.4 . . ?
C73 N5 H5N 125.4 . . ?
Cs2 N5 H5N 94.7 . . ?
C78 N6 C81 111.6(17) . . ?
C78 N6 Cs2 87.6(10) . . ?
C81 N6 Cs2 81.7(10) . . ?
C78 N6 H6N 124.2 . . ?
C81 N6 H6N 124.2 . . ?
Cs2 N6 H6N 99.5 . . ?
C86 N7 C83 104.8(15) . . ?
C86 N7 Cs2 83.7(9) . . ?
C83 N7 Cs2 82.4(10) . . ?
C86 N7 H7N 127.6 . . ?
C83 N7 H7N 127.6 . . ?
Cs2 N7 H7N 101.4 . . ?
C91 N8 C88 109.0(17) . . ?
C91 N8 Cs2 83.1(10) . . ?
C88 N8 Cs2 83.5(10) . . ?
C91 N8 H8N 125.5 . . ?
C88 N8 H8N 125.5 . . ?
Cs2 N8 H8N 101.6 . . ?
C92 C73 N5 124.5(17) . . ?
C92 C73 C74 130.3(19) . . ?
N5 C73 C74 105.2(18) . . ?
C92 C73 Cs2 105.0(12) . . ?
N5 C73 Cs2 71.3(9) . . ?
C74 C73 Cs2 89.5(11) . . ?
C73 C74 C75 106.5(17) . . ?
C73 C74 H74 126.7 . . ?
C75 C74 H74 126.7 . . ?
C76 C75 C74 108.8(19) . . ?
C76 C75 Cs2 71.6(12) . . ?
C74 C75 Cs2 80.1(11) . . ?
C76 C75 H75 125.6 . . ?
C74 C75 H75 125.6 . . ?
Cs2 C75 H75 114.7 . . ?
C75 C76 N5 110.1(19) . . ?
C75 C76 C77 131(2) . . ?
N5 C76 C77 118.8(17) . . ?
C75 C76 Cs2 88.6(12) . . ?
N5 C76 Cs2 69.9(10) . . ?
C77 C76 Cs2 103.1(10) . . ?
C93 C77 C99 110.3(16) . . ?
C93 C77 C78 110.8(18) . . ?
C99 C77 C78 116.7(16) . . ?
C93 C77 C76 103.6(16) . . ?
C99 C77 C76 106.0(16) . . ?
C78 C77 C76 108.5(16) . . ?
N6 C78 C79 105.3(19) . . ?
N6 C78 C77 122.7(18) . . ?
C79 C78 C77 132(2) . . ?
N6 C78 Cs2 70.3(10) . . ?
C79 C78 Cs2 82.4(13) . . ?
C77 C78 Cs2 108.2(12) . . ?
C78 C79 C80 108(2) . . ?
C78 C79 Cs2 76.0(12) . . ?
C80 C79 Cs2 78.5(13) . . ?
C78 C79 H79 125.8 . . ?
C80 C79 H79 125.8 . . ?
Cs2 C79 H79 112.2 . . ?
C81 C80 C79 109.3(18) . . ?
C81 C80 Cs2 71.4(11) . . ?
C79 C80 Cs2 79.9(12) . . ?
C81 C80 H80 125.3 . . ?
C79 C80 H80 125.3 . . ?
Cs2 C80 H80 115.3 . . ?
C80 C81 N6 105.1(18) . . ?
C80 C81 C82 132.7(17) . . ?
N6 C81 C82 122.1(16) . . ?
C80 C81 Cs2 87.1(12) . . ?
N6 C81 Cs2 75.2(9) . . ?
C82 C81 Cs2 103.9(11) . . ?
C95 C82 C83 111.4(19) . . ?
C95 C82 C81 112.4(17) . . ?
C83 C82 C81 108.3(16) . . ?
C95 C82 C94 114.4(18) . . ?
C83 C82 C94 103.4(18) . . ?
C81 C82 C94 106.3(16) . . ?
C84 C83 N7 106.8(19) . . ?
C84 C83 C82 133(2) . . ?
N7 C83 C82 120.1(17) . . ?
C84 C83 Cs2 79.9(12) . . ?
N7 C83 Cs2 73.5(9) . . ?
C82 C83 Cs2 106.9(12) . . ?
C83 C84 C85 107.7(19) . . ?
C83 C84 Cs2 78.0(12) . . ?
C85 C84 Cs2 83.4(12) . . ?
C83 C84 H84 126.2 . . ?
C85 C84 H84 126.2 . . ?
Cs2 C84 H84 105.8 . . ?
C86 C85 C84 109(2) . . ?
C86 C85 Cs2 74.1(13) . . ?
C84 C85 Cs2 73.8(12) . . ?
C86 C85 H85 125.7 . . ?
C84 C85 H85 125.7 . . ?
Cs2 C85 H85 118.3 . . ?
C85 C86 N7 111.1(19) . . ?
C85 C86 C87 132(2) . . ?
N7 C86 C87 116.7(16) . . ?
C85 C86 Cs2 85.4(13) . . ?
N7 C86 Cs2 73.1(9) . . ?
C87 C86 Cs2 107.3(11) . . ?
C96 C87 C88 111.1(19) . . ?
C96 C87 C86 110.2(17) . . ?
C88 C87 C86 105.4(17) . . ?
C96 C87 C142 108.5(18) . . ?
C88 C87 C142 112.1(17) . . ?
C86 C87 C142 109.6(16) . . ?
C89 C88 N8 107.0(19) . . ?
C89 C88 C87 128(2) . . ?
N8 C88 C87 125(2) . . ?
C89 C88 Cs2 92.3(13) . . ?
N8 C88 Cs2 73.8(10) . . ?
C87 C88 Cs2 105.7(12) . . ?
C88 C89 C90 110(2) . . ?
C88 C89 Cs2 67.5(13) . . ?
C90 C89 Cs2 76.8(12) . . ?
C88 C89 H89 124.9 . . ?
C90 C89 H89 124.9 . . ?
Cs2 C89 H89 122.3 . . ?
C91 C90 C89 106.4(18) . . ?
C91 C90 Cs2 69.7(11) . . ?
C89 C90 Cs2 82.2(12) . . ?
C91 C90 H90 126.8 . . ?
C89 C90 H90 126.8 . . ?
Cs2 C90 H90 113.8 . . ?
N8 C91 C90 106.8(18) . . ?
N8 C91 C92 120.9(17) . . ?
C90 C91 C92 132.3(19) . . ?
N8 C91 Cs2 74.2(10) . . ?
C90 C91 Cs2 88.8(11) . . ?
C92 C91 Cs2 105.7(11) . . ?
C73 C92 C98 110.5(16) . . ?
C73 C92 C91 109.8(15) . . ?
C98 C92 C91 108.2(15) . . ?
C73 C92 C97 111.3(17) . . ?
C98 C92 C97 111.9(15) . . ?
C91 C92 C97 105.0(16) . . ?
C77 C93 H93A 109.5 . . ?
C77 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C77 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C82 C94 H94A 109.5 . . ?
C82 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C82 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C82 C95 H95A 109.5 . . ?
C82 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C82 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C87 C96 H96A 109.5 . . ?
C87 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C87 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C92 C97 H97A 109.5 . . ?
C92 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C92 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C92 C98 H98A 109.5 . . ?
C92 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C92 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C100 C99 C104 113.6(18) . . ?
C100 C99 C77 128.8(19) . . ?
C104 C99 C77 117.5(18) . . ?
C99 C100 C101 128(2) . . ?
C99 C100 H100 116.1 . . ?
C101 C100 H100 116.1 . . ?
C100 C101 C102 118.2(18) . . ?
C100 C101 H101 120.9 . . ?
C102 C101 H101 120.9 . . ?
O9 C102 C103 128.1(16) . . ?
O9 C102 C101 116.1(16) . . ?
C103 C102 C101 115.7(16) . . ?
C104 C103 C102 122.0(19) . . ?
C104 C103 H103 119.0 . . ?
C102 C103 H103 119.0 . . ?
C103 C104 C99 123(2) . . ?
C103 C104 H104 118.7 . . ?
C99 C104 H104 118.7 . . ?
O9 C105 C106 109.2(16) . . ?
O9 C105 H10A 109.8 . . ?
C106 C105 H10A 109.8 . . ?
O9 C105 H10B 109.8 . . ?
C106 C105 H10B 109.8 . . ?
H10A C105 H10B 108.3 . . ?
O10 C106 C105 109.6(17) . . ?
O10 C106 H10C 109.8 . . ?
C105 C106 H10C 109.8 . . ?
O10 C106 H10D 109.8 . . ?
C105 C106 H10D 109.8 . . ?
H10C C106 H10D 108.2 . . ?
C112 C107 O10 127(2) . . ?
C112 C107 C108 121(2) . . ?
O10 C107 C108 111.1(17) . . ?
C109 C108 C107 113.5(17) . . ?
C109 C108 C134 119.4(18) . . ?
C107 C108 C134 126.7(18) . . ?
C110 C109 C108 119.2(18) . . ?
C110 C109 H109 120.4 . . ?
C108 C109 H109 120.4 . . ?
C111 C110 C109 120(2) . . ?
C111 C110 H110 119.8 . . ?
C109 C110 H110 119.8 . . ?
C112 C111 C110 124(2) . . ?
C112 C111 H111 118.2 . . ?
C110 C111 H111 118.2 . . ?
C111 C112 C107 121(3) . . ?
C111 C112 C113 119(2) . . ?
C107 C112 C113 120(2) . . ?
C114 C113 C112 109.9(19) . . ?
C114 C113 H11A 109.7 . . ?
C112 C113 H11A 109.7 . . ?
C114 C113 H11B 109.7 . . ?
C112 C113 H11B 109.7 . . ?
H11A C113 H11B 108.2 . . ?
C115 C114 C119 117(2) . . ?
C115 C114 C113 121(2) . . ?
C119 C114 C113 120(2) . . ?
O13 C115 C114 124(2) . . ?
O13 C115 C116 118(2) . . ?
C114 C115 C116 118(2) . . ?
C117 C116 C115 120(2) . . ?
C117 C116 C120 126(2) . . ?
C115 C116 C120 114(2) . . ?
C116 C117 C118 122(3) . . ?
C116 C117 H117 119.2 . . ?
C118 C117 H117 119.2 . . ?
C119 C118 C117 120(3) . . ?
C119 C118 H118 120.2 . . ?
C117 C118 H118 120.2 . . ?
C118 C119 C114 121(3) . . ?
C118 C119 H119 119.5 . . ?
C114 C119 H119 119.5 . . ?
C121 C120 C116 114.8(19) . . ?
C121 C120 H12A 108.6 . . ?
C116 C120 H12A 108.6 . . ?
C121 C120 H12B 108.6 . . ?
C116 C120 H12B 108.6 . . ?
H12A C120 H12B 107.5 . . ?
C122 C121 C126 119(2) . . ?
C122 C121 C120 119(2) . . ?
C126 C121 C120 122(2) . . ?
C123 C122 O11 120.9(18) . . ?
C123 C122 C121 120.0(19) . . ?
O11 C122 C121 119.1(19) . . ?
C122 C123 C124 118.9(19) . . ?
C122 C123 C127 124.6(19) . . ?
C124 C123 C127 116.6(19) . . ?
C125 C124 C123 121(2) . . ?
C125 C124 H124 119.5 . . ?
C123 C124 H124 119.5 . . ?
C124 C125 C126 124(2) . . ?
C124 C125 H125 118.2 . . ?
C126 C125 H125 118.2 . . ?
C125 C126 C121 117(2) . . ?
C125 C126 H126 121.5 . . ?
C121 C126 H126 121.5 . . ?
C123 C127 C128 108.6(16) . . ?
C123 C127 H12C 110.0 . . ?
C128 C127 H12C 110.0 . . ?
C123 C127 H12D 110.0 . . ?
C128 C127 H12D 110.0 . . ?
H12C C127 H12D 108.3 . . ?
C133 C128 C129 119(2) . . ?
C133 C128 C127 126(2) . . ?
C129 C128 C127 115.6(18) . . ?
O14 C129 C128 123(2) . . ?
O14 C129 C130 119(2) . . ?
C128 C129 C130 117.7(19) . . ?
C131 C130 C134 125.0(19) . . ?
C131 C130 C129 116.9(19) . . ?
C134 C130 C129 117.9(18) . . ?
C130 C131 C132 128(2) . . ?
C130 C131 H131 116.0 . . ?
C132 C131 H131 116.0 . . ?
C131 C132 C133 109.6(19) . . ?
C131 C132 H132 125.2 . . ?
C133 C132 H132 125.2 . . ?
C128 C133 C132 129(2) . . ?
C128 C133 H133 115.7 . . ?
C132 C133 H133 115.7 . . ?
C130 C134 C108 106.6(16) . . ?
C130 C134 H13A 110.4 . . ?
C108 C134 H13A 110.4 . . ?
C130 C134 H13B 110.4 . . ?
C108 C134 H13B 110.4 . . ?
H13A C134 H13B 108.6 . . ?
O13 C135 H13C 109.5 . . ?
O13 C135 H13D 109.5 . . ?
H13C C135 H13D 109.5 . . ?
O13 C135 H13E 109.5 . . ?
H13C C135 H13E 109.5 . . ?
H13D C135 H13E 109.5 . . ?
O14 C136 H13F 109.5 . . ?
O14 C136 H13G 109.5 . . ?
H13F C136 H13G 109.5 . . ?
O14 C136 H13H 109.5 . . ?
H13F C136 H13H 109.5 . . ?
H13G C136 H13H 109.5 . . ?
O11 C137 C138 109.4(19) . . ?
O11 C137 H13I 109.8 . . ?
C138 C137 H13I 109.8 . . ?
O11 C137 H13J 109.8 . . ?
C138 C137 H13J 109.8 . . ?
H13I C137 H13J 108.2 . . ?
O12 C138 C137 110.2(18) . . ?
O12 C138 H13K 109.6 . . ?
C137 C138 H13K 109.6 . . ?
O12 C138 H13L 109.6 . . ?
C137 C138 H13L 109.6 . . ?
H13K C138 H13L 108.1 . . ?
O12 C139 C140 127(2) . . ?
O12 C139 C144 126(2) . . ?
C140 C139 C144 107(2) . . ?
C141 C140 C139 131(2) . . ?
C141 C140 H140 114.6 . . ?
C139 C140 H140 114.6 . . ?
C140 C141 C142 116(2) . . ?
C140 C141 H141 122.0 . . ?
C142 C141 H141 122.0 . . ?
C143 C142 C141 119.2(19) . . ?
C143 C142 C87 124.3(18) . . ?
C141 C142 C87 115.9(18) . . ?
C144 C143 C142 123(2) . . ?
C144 C143 H143 118.4 . . ?
C142 C143 H143 118.4 . . ?
C143 C144 C139 124(2) . . ?
C143 C144 H144 118.2 . . ?
C139 C144 H144 118.2 . . ?

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
C4 N1 C1 C2 6(2) . . . . ?
Cs1 N1 C1 C2 80.5(18) . . . . ?
C4 N1 C1 C20 178.9(16) . . . . ?
Cs1 N1 C1 C20 -106.4(15) . . . . ?
C4 N1 C1 Cs1 -74.7(11) . . . . ?
N1 C1 C2 C3 -1(3) . . . . ?
C20 C1 C2 C3 -170(3) . . . . ?
Cs1 C1 C2 C3 74.6(16) . . . . ?
N1 C1 C2 Cs1 -75.6(15) . . . . ?
C20 C1 C2 Cs1 116(4) . . . . ?
C1 C2 C3 C4 -4(3) . . . . ?
Cs1 C2 C3 C4 65.0(14) . . . . ?
C1 C2 C3 Cs1 -69.5(18) . . . . ?
C2 C3 C4 C5 -177(2) . . . . ?
Cs1 C3 C4 C5 -109(2) . . . . ?
C2 C3 C4 N1 8(2) . . . . ?
Cs1 C3 C4 N1 76.0(13) . . . . ?
C2 C3 C4 Cs1 -67.6(14) . . . . ?
C1 N1 C4 C5 176.2(18) . . . . ?
Cs1 N1 C4 C5 103.5(17) . . . . ?
C1 N1 C4 C3 -8(2) . . . . ?
Cs1 N1 C4 C3 -81.1(14) . . . . ?
C1 N1 C4 Cs1 72.8(12) . . . . ?
C3 C4 C5 C22 -138(2) . . . . ?
N1 C4 C5 C22 36(3) . . . . ?
Cs1 C4 C5 C22 122.5(15) . . . . ?
C3 C4 C5 C6 101(2) . . . . ?
N1 C4 C5 C6 -85(2) . . . . ?
Cs1 C4 C5 C6 1.5(18) . . . . ?
C3 C4 C5 C21 -17(3) . . . . ?
N1 C4 C5 C21 157.3(17) . . . . ?
Cs1 C4 C5 C21 -116.4(13) . . . . ?
C9 N2 C6 C7 -3.4(19) . . . . ?
Cs1 N2 C6 C7 82.6(11) . . . . ?
C9 N2 C6 C5 -176.9(17) . . . . ?
Cs1 N2 C6 C5 -90.8(17) . . . . ?
C9 N2 C6 Cs1 -86.1(13) . . . . ?
C4 C5 C6 N2 75(2) . . . . ?
C22 C5 C6 N2 -51(2) . . . . ?
C21 C5 C6 N2 -169.1(17) . . . . ?
C4 C5 C6 C7 -96(2) . . . . ?
C22 C5 C6 C7 138(2) . . . . ?
C21 C5 C6 C7 20(3) . . . . ?
C4 C5 C6 Cs1 -1.4(17) . . . . ?
C22 C5 C6 Cs1 -127.3(13) . . . . ?
C21 C5 C6 Cs1 114.6(14) . . . . ?
N2 C6 C7 C8 2(2) . . . . ?
C5 C6 C7 C8 175.4(19) . . . . ?
Cs1 C6 C7 C8 73.8(16) . . . . ?
N2 C6 C7 Cs1 -71.3(10) . . . . ?
C5 C6 C7 Cs1 102(2) . . . . ?
C6 C7 C8 C9 -1(2) . . . . ?
Cs1 C7 C8 C9 65.9(12) . . . . ?
C6 C7 C8 Cs1 -66.6(14) . . . . ?
C6 N2 C9 C8 4(2) . . . . ?
Cs1 N2 C9 C8 -80.6(15) . . . . ?
C6 N2 C9 C10 -179.5(17) . . . . ?
Cs1 N2 C9 C10 96.4(17) . . . . ?
C6 N2 C9 Cs1 84.1(12) . . . . ?
C7 C8 C9 N2 -2(2) . . . . ?
Cs1 C8 C9 N2 68.1(13) . . . . ?
C7 C8 C9 C10 -178.3(19) . . . . ?
Cs1 C8 C9 C10 -109(2) . . . . ?
C7 C8 C9 Cs1 -69.7(13) . . . . ?
N2 C9 C10 C27 46(3) . . . . ?
C8 C9 C10 C27 -137(2) . . . . ?
Cs1 C9 C10 C27 121.5(16) . . . . ?
N2 C9 C10 C11 -73(2) . . . . ?
C8 C9 C10 C11 103(2) . . . . ?
Cs1 C9 C10 C11 2(2) . . . . ?
N2 C9 C10 C23 165.4(17) . . . . ?
C8 C9 C10 C23 -18(3) . . . . ?
Cs1 C9 C10 C23 -119.2(16) . . . . ?
C14 N3 C11 C12 -6(3) . . . . ?
Cs1 N3 C11 C12 81.5(17) . . . . ?
C14 N3 C11 C10 -180(2) . . . . ?
Cs1 N3 C11 C10 -92(2) . . . . ?
C14 N3 C11 Cs1 -87.9(15) . . . . ?
C27 C10 C11 N3 -49(3) . . . . ?
C23 C10 C11 N3 -170(2) . . . . ?
C9 C10 C11 N3 70(3) . . . . ?
C27 C10 C11 C12 139(2) . . . . ?
C23 C10 C11 C12 17(3) . . . . ?
C9 C10 C11 C12 -102(2) . . . . ?
C27 C10 C11 Cs1 -121.0(16) . . . . ?
C23 C10 C11 Cs1 117.3(17) . . . . ?
C9 C10 C11 Cs1 -2.0(19) . . . . ?
N3 C11 C12 C13 3(2) . . . . ?
C10 C11 C12 C13 176(2) . . . . ?
Cs1 C11 C12 C13 68.4(15) . . . . ?
C11 C12 C13 C14 2(2) . . . . ?
C11 C12 C13 Cs1 -63.7(15) . . . . ?
C11 N3 C14 C15 -173(2) . . . . ?
Cs1 N3 C14 C15 97(2) . . . . ?
C11 N3 C14 C13 7(2) . . . . ?
Cs1 N3 C14 C13 -83.5(13) . . . . ?
C11 N3 C14 Cs1 90.5(16) . . . . ?
C12 C13 C14 C15 175(3) . . . . ?
Cs1 C13 C14 C15 -112(3) . . . . ?
C12 C13 C14 N3 -5(2) . . . . ?
Cs1 C13 C14 N3 68.7(12) . . . . ?
C12 C13 C14 Cs1 -73.8(17) . . . . ?
N3 C14 C15 C25 46(3) . . . . ?
C13 C14 C15 C25 -134(3) . . . . ?
Cs1 C14 C15 C25 122.2(19) . . . . ?
N3 C14 C15 C16 -76(3) . . . . ?
C13 C14 C15 C16 104(3) . . . . ?
Cs1 C14 C15 C16 0(2) . . . . ?
N3 C14 C15 C24 168.8(19) . . . . ?
C13 C14 C15 C24 -11(3) . . . . ?
Cs1 C14 C15 C24 -115.0(15) . . . . ?
C19 N4 C16 C17 6(2) . . . . ?
Cs1 N4 C16 C17 87.4(15) . . . . ?
C19 N4 C16 C15 -178.3(18) . . . . ?
Cs1 N4 C16 C15 -97(2) . . . . ?
C19 N4 C16 Cs1 -81.2(14) . . . . ?
C25 C15 C16 N4 -45(3) . . . . ?
C14 C15 C16 N4 82(3) . . . . ?
C24 C15 C16 N4 -166(2) . . . . ?
C25 C15 C16 C17 130(3) . . . . ?
C14 C15 C16 C17 -104(3) . . . . ?
C24 C15 C16 C17 9(3) . . . . ?
C25 C15 C16 Cs1 -126.6(17) . . . . ?
C14 C15 C16 Cs1 0(2) . . . . ?
C24 C15 C16 Cs1 112.4(16) . . . . ?
N4 C16 C17 C18 -9(2) . . . . ?
C15 C16 C17 C18 176(2) . . . . ?
Cs1 C16 C17 C18 66.8(17) . . . . ?
N4 C16 C17 Cs1 -75.4(13) . . . . ?
C15 C16 C17 Cs1 109(2) . . . . ?
C16 C17 C18 C19 8(3) . . . . ?
Cs1 C17 C18 C19 69.1(14) . . . . ?
C16 C17 C18 Cs1 -60.7(16) . . . . ?
C17 C18 C19 N4 -4(2) . . . . ?
Cs1 C18 C19 N4 71.1(13) . . . . ?
C17 C18 C19 C20 -180(2) . . . . ?
Cs1 C18 C19 C20 -104(2) . . . . ?
C17 C18 C19 Cs1 -75.5(16) . . . . ?
C16 N4 C19 C18 -1(2) . . . . ?
Cs1 N4 C19 C18 -80.8(14) . . . . ?
C16 N4 C19 C20 174.9(17) . . . . ?
Cs1 N4 C19 C20 95.4(15) . . . . ?
C16 N4 C19 Cs1 79.5(14) . . . . ?
C18 C19 C20 C70 -138(2) . . . . ?
N4 C19 C20 C70 47(2) . . . . ?
Cs1 C19 C20 C70 124.6(14) . . . . ?
C18 C19 C20 C26 -19(3) . . . . ?
N4 C19 C20 C26 165.8(16) . . . . ?
Cs1 C19 C20 C26 -116.9(13) . . . . ?
C18 C19 C20 C1 86(3) . . . . ?
N4 C19 C20 C1 -89(2) . . . . ?
Cs1 C19 C20 C1 -12.0(16) . . . . ?
C2 C1 C20 C70 132(3) . . . . ?
N1 C1 C20 C70 -37(3) . . . . ?
Cs1 C1 C20 C70 -119.4(18) . . . . ?
C2 C1 C20 C19 -95(4) . . . . ?
N1 C1 C20 C19 95.6(18) . . . . ?
Cs1 C1 C20 C19 13.1(17) . . . . ?
C2 C1 C20 C26 15(4) . . . . ?
N1 C1 C20 C26 -153.9(16) . . . . ?
Cs1 C1 C20 C26 123.6(13) . . . . ?
C11 C10 C27 C28 148(2) . . . . ?
C23 C10 C27 C28 -90(3) . . . . ?
C9 C10 C27 C28 28(3) . . . . ?
C11 C10 C27 C32 -38(3) . . . . ?
C23 C10 C27 C32 85(2) . . . . ?
C9 C10 C27 C32 -156.9(17) . . . . ?
C10 C27 C28 C29 -180(2) . . . . ?
C32 C27 C28 C29 5(3) . . . . ?
C27 C28 C29 C30 -5(3) . . . . ?
C33 O1 C30 C31 -179.0(16) . . . . ?
C33 O1 C30 C29 6(3) . . . . ?
C28 C29 C30 O1 177.7(18) . . . . ?
C28 C29 C30 C31 2(3) . . . . ?
O1 C30 C31 C32 -176.6(17) . . . . ?
C29 C30 C31 C32 -1(3) . . . . ?
C30 C31 C32 C27 2(3) . . . . ?
C28 C27 C32 C31 -3(3) . . . . ?
C10 C27 C32 C31 -179(2) . . . . ?
C30 O1 C33 C34 178.7(16) . . . . ?
O1 C33 C34 O2 85.6(19) . . . . ?
C35 O2 C34 C33 -174.2(18) . . . . ?
C34 O2 C35 C40 -84(2) . . . . ?
C34 O2 C35 C36 103.9(18) . . . . ?
C40 C35 C36 C37 8(3) . . . . ?
O2 C35 C36 C37 180.0(16) . . . . ?
C40 C35 C36 C41 -174.2(19) . . . . ?
O2 C35 C36 C41 -2(3) . . . . ?
C41 C36 C37 C38 -180(2) . . . . ?
C35 C36 C37 C38 -3(3) . . . . ?
C36 C37 C38 C39 -6(4) . . . . ?
C36 C37 C38 Cs1 -114(2) . . . 1_545 ?
C37 C38 C39 C40 10(3) . . . . ?
Cs1 C38 C39 C40 140.7(19) 1_545 . . . ?
O2 C35 C40 C39 -176.0(17) . . . . ?
C36 C35 C40 C39 -5(3) . . . . ?
O2 C35 C40 C62 -3(3) . . . . ?
C36 C35 C40 C62 168.1(18) . . . . ?
C38 C39 C40 C35 -5(3) . . . . ?
C38 C39 C40 C62 -178(2) . . . . ?
C37 C36 C41 C42 -118(2) . . . . ?
C35 C36 C41 C42 65(3) . . . . ?
C36 C41 C42 C47 -113(2) . . . . ?
C36 C41 C42 C43 66(3) . . . . ?
C63 O6 C43 C42 89(3) . . . . ?
C63 O6 C43 C44 -93(2) . . . . ?
C47 C42 C43 O6 -175(2) . . . . ?
C41 C42 C43 O6 6(3) . . . . ?
C47 C42 C43 C44 7(3) . . . . ?
C41 C42 C43 C44 -172.2(19) . . . . ?
O6 C43 C44 C45 177(2) . . . . ?
C42 C43 C44 C45 -5(3) . . . . ?
O6 C43 C44 C48 -3(3) . . . . ?
C42 C43 C44 C48 175(2) . . . . ?
C48 C44 C45 C46 -180(2) . . . . ?
C43 C44 C45 C46 0(3) . . . . ?
C44 C45 C46 C47 3(3) . . . . ?
C43 C42 C47 C46 -4(3) . . . . ?
C41 C42 C47 C46 175(2) . . . . ?
C45 C46 C47 C42 0(3) . . . . ?
C45 C44 C48 C49 114(2) . . . . ?
C43 C44 C48 C49 -65(3) . . . . ?
C44 C48 C49 C54 111(3) . . . . ?
C44 C48 C49 C50 -66(2) . . . . ?
C65 O3 C50 C51 85(2) . . . . ?
C65 O3 C50 C49 -102(2) . . . . ?
C54 C49 C50 O3 176.8(19) . . . . ?
C48 C49 C50 O3 -6(3) . . . . ?
C54 C49 C50 C51 -9(3) . . . . ?
C48 C49 C50 C51 168.4(16) . . . . ?
O3 C50 C51 C52 -177(2) . . . . ?
C49 C50 C51 C52 10(3) . . . . ?
O3 C50 C51 C55 9(3) . . . . ?
C49 C50 C51 C55 -164.2(17) . . . . ?
C50 C51 C52 C53 -5(3) . . . . ?
C55 C51 C52 C53 169(2) . . . . ?
C51 C52 C53 C54 -1(3) . . . . ?
C50 C49 C54 C53 4(4) . . . . ?
C48 C49 C54 C53 -173(2) . . . . ?
C52 C53 C54 C49 2(4) . . . . ?
C52 C51 C55 C56 -51(3) . . . . ?
C50 C51 C55 C56 122(2) . . . . ?
C51 C55 C56 C61 112(3) . . . . ?
C51 C55 C56 C57 -64(3) . . . . ?
C64 O5 C57 C58 90(3) . . . . ?
C64 O5 C57 C56 -86(3) . . . . ?
C61 C56 C57 O5 176(2) . . . . ?
C55 C56 C57 O5 -8(3) . . . . ?
C61 C56 C57 C58 0(4) . . . . ?
C55 C56 C57 C58 176(2) . . . . ?
O5 C57 C58 C59 178(2) . . . . ?
C56 C57 C58 C59 -6(4) . . . . ?
O5 C57 C58 C62 4(4) . . . . ?
C56 C57 C58 C62 -179.7(19) . . . . ?
C57 C58 C59 C60 9(4) . . . . ?
C62 C58 C59 C60 -177.8(19) . . . . ?
C58 C59 C60 C61 -4(3) . . . . ?
C55 C56 C61 C60 -172(2) . . . . ?
C57 C56 C61 C60 4(4) . . . . ?
C59 C60 C61 C56 -2(4) . . . . ?
C35 C40 C62 C58 -109(2) . . . . ?
C39 C40 C62 C58 63(3) . . . . ?
C57 C58 C62 C40 61(3) . . . . ?
C59 C58 C62 C40 -113(2) . . . . ?
C50 O3 C65 C66 164(2) . . . . ?
C67 O4 C66 C65 167.3(18) . . . . ?
O3 C65 C66 O4 -74(3) . . . . ?
C66 O4 C67 C68 -167(2) . . . . ?
C66 O4 C67 C72 11(3) . . . . ?
O4 C67 C68 C69 177(2) . . . . ?
C72 C67 C68 C69 -2(3) . . . . ?
C67 C68 C69 C70 0(4) . . . . ?
C68 C69 C70 C71 6(3) . . . . ?
C68 C69 C70 C20 179(2) . . . . ?
C19 C20 C70 C71 -163(2) . . . . ?
C26 C20 C70 C71 79(3) . . . . ?
C1 C20 C70 C71 -34(3) . . . . ?
C19 C20 C70 C69 25(3) . . . . ?
C26 C20 C70 C69 -93(2) . . . . ?
C1 C20 C70 C69 155(2) . . . . ?
C69 C70 C71 C72 -15(4) . . . . ?
C20 C70 C71 C72 173(2) . . . . ?
C70 C71 C72 C67 14(4) . . . . ?
C68 C67 C72 C71 -5(3) . . . . ?
O4 C67 C72 C71 177(2) . . . . ?
C76 N5 C73 C92 177.3(17) . . . . ?
Cs2 N5 C73 C92 -95.6(17) . . . . ?
C76 N5 C73 C74 -3(2) . . . . ?
Cs2 N5 C73 C74 84.2(12) . . . . ?
C76 N5 C73 Cs2 -87.0(12) . . . . ?
C92 C73 C74 C75 -179.9(19) . . . . ?
N5 C73 C74 C75 0(2) . . . . ?
Cs2 C73 C74 C75 70.8(14) . . . . ?
C73 C74 C75 C76 2(2) . . . . ?
C73 C74 C75 Cs2 -64.1(13) . . . . ?
C74 C75 C76 N5 -4(2) . . . . ?
Cs2 C75 C76 N5 68.0(13) . . . . ?
C74 C75 C76 C77 -178.5(18) . . . . ?
Cs2 C75 C76 C77 -106(2) . . . . ?
C74 C75 C76 Cs2 -72.3(14) . . . . ?
C73 N5 C76 C75 5(2) . . . . ?
Cs2 N5 C76 C75 -80.7(15) . . . . ?
C73 N5 C76 C77 179.6(15) . . . . ?
Cs2 N5 C76 C77 94.3(15) . . . . ?
C73 N5 C76 Cs2 85.3(12) . . . . ?
C75 C76 C77 C93 -20(3) . . . . ?
N5 C76 C77 C93 166.3(17) . . . . ?
Cs2 C76 C77 C93 -119.6(13) . . . . ?
C75 C76 C77 C99 -136(2) . . . . ?
N5 C76 C77 C99 50(2) . . . . ?
Cs2 C76 C77 C99 124.3(12) . . . . ?
C75 C76 C77 C78 98(3) . . . . ?
N5 C76 C77 C78 -76(2) . . . . ?
Cs2 C76 C77 C78 -1.8(17) . . . . ?
C81 N6 C78 C79 -4(2) . . . . ?
Cs2 N6 C78 C79 75.9(14) . . . . ?
C81 N6 C78 C77 -179.6(17) . . . . ?
Cs2 N6 C78 C77 -99.5(18) . . . . ?
C81 N6 C78 Cs2 -80.1(12) . . . . ?
C93 C77 C78 N6 -167.1(18) . . . . ?
C99 C77 C78 N6 -40(3) . . . . ?
C76 C77 C78 N6 80(2) . . . . ?
C93 C77 C78 C79 19(3) . . . . ?
C99 C77 C78 C79 146(2) . . . . ?
C76 C77 C78 C79 -94(3) . . . . ?
C93 C77 C78 Cs2 115.0(15) . . . . ?
C99 C77 C78 Cs2 -117.7(16) . . . . ?
C76 C77 C78 Cs2 1.9(18) . . . . ?
N6 C78 C79 C80 5(2) . . . . ?
C77 C78 C79 C80 -180(2) . . . . ?
Cs2 C78 C79 C80 72.5(15) . . . . ?
N6 C78 C79 Cs2 -67.1(13) . . . . ?
C77 C78 C79 Cs2 108(2) . . . . ?
C78 C79 C80 C81 -5(2) . . . . ?
Cs2 C79 C80 C81 66.1(14) . . . . ?
C78 C79 C80 Cs2 -70.9(15) . . . . ?
C79 C80 C81 N6 2(2) . . . . ?
Cs2 C80 C81 N6 73.8(12) . . . . ?
C79 C80 C81 C82 -178(2) . . . . ?
Cs2 C80 C81 C82 -106(2) . . . . ?
C79 C80 C81 Cs2 -71.7(15) . . . . ?
C78 N6 C81 C80 1(2) . . . . ?
Cs2 N6 C81 C80 -82.8(13) . . . . ?
C78 N6 C81 C82 -178.5(17) . . . . ?
Cs2 N6 C81 C82 97.4(16) . . . . ?
C78 N6 C81 Cs2 84.1(13) . . . . ?
C80 C81 C82 C95 -139(2) . . . . ?
N6 C81 C82 C95 40(3) . . . . ?
Cs2 C81 C82 C95 121.5(16) . . . . ?
C80 C81 C82 C83 97(2) . . . . ?
N6 C81 C82 C83 -83(2) . . . . ?
Cs2 C81 C82 C83 -1.9(16) . . . . ?
C80 C81 C82 C94 -13(3) . . . . ?
N6 C81 C82 C94 166.4(18) . . . . ?
Cs2 C81 C82 C94 -112.6(15) . . . . ?
C86 N7 C83 C84 -8(2) . . . . ?
Cs2 N7 C83 C84 73.7(14) . . . . ?
C86 N7 C83 C82 178.3(17) . . . . ?
Cs2 N7 C83 C82 -100.3(17) . . . . ?
C86 N7 C83 Cs2 -81.4(11) . . . . ?
C95 C82 C83 C84 146(2) . . . . ?
C81 C82 C83 C84 -90(3) . . . . ?
C94 C82 C83 C84 23(3) . . . . ?
C95 C82 C83 N7 -42(3) . . . . ?
C81 C82 C83 N7 82(2) . . . . ?
C94 C82 C83 N7 -165.1(16) . . . . ?
C95 C82 C83 Cs2 -122.1(15) . . . . ?
C81 C82 C83 Cs2 2.0(16) . . . . ?
C94 C82 C83 Cs2 114.6(13) . . . . ?
N7 C83 C84 C85 10(2) . . . . ?
C82 C83 C84 C85 -177(2) . . . . ?
Cs2 C83 C84 C85 79.0(15) . . . . ?
N7 C83 C84 Cs2 -69.2(12) . . . . ?
C82 C83 C84 Cs2 104(2) . . . . ?
C83 C84 C85 C86 -9(3) . . . . ?
Cs2 C84 C85 C86 66.5(16) . . . . ?
C83 C84 C85 Cs2 -75.2(15) . . . . ?
C84 C85 C86 N7 4(2) . . . . ?
Cs2 C85 C86 N7 69.9(13) . . . . ?
C84 C85 C86 C87 -175.6(19) . . . . ?
Cs2 C85 C86 C87 -109(2) . . . . ?
C84 C85 C86 Cs2 -66.2(16) . . . . ?
C83 N7 C86 C85 2(2) . . . . ?
Cs2 N7 C86 C85 -78.1(16) . . . . ?
C83 N7 C86 C87 -178.3(15) . . . . ?
Cs2 N7 C86 C87 101.3(15) . . . . ?
C83 N7 C86 Cs2 80.4(11) . . . . ?
C85 C86 C87 C96 -19(3) . . . . ?
N7 C86 C87 C96 161.5(17) . . . . ?
Cs2 C86 C87 C96 -119.1(15) . . . . ?
C85 C86 C87 C88 101(3) . . . . ?
N7 C86 C87 C88 -79(2) . . . . ?
Cs2 C86 C87 C88 0.9(18) . . . . ?
C85 C86 C87 C142 -139(2) . . . . ?
N7 C86 C87 C142 42(2) . . . . ?
Cs2 C86 C87 C142 121.7(14) . . . . ?
C91 N8 C88 C89 7(2) . . . . ?
Cs2 N8 C88 C89 87.4(15) . . . . ?
C91 N8 C88 C87 -178.5(18) . . . . ?
Cs2 N8 C88 C87 -98.1(18) . . . . ?
C91 N8 C88 Cs2 -80.4(12) . . . . ?
C96 C87 C88 C89 13(3) . . . . ?
C86 C87 C88 C89 -107(2) . . . . ?
C142 C87 C88 C89 134(2) . . . . ?
C96 C87 C88 N8 -160.5(18) . . . . ?
C86 C87 C88 N8 80(2) . . . . ?
C142 C87 C88 N8 -39(3) . . . . ?
C96 C87 C88 Cs2 118.5(16) . . . . ?
C86 C87 C88 Cs2 -0.8(17) . . . . ?
C142 C87 C88 Cs2 -119.9(15) . . . . ?
N8 C88 C89 C90 -8(2) . . . . ?
C87 C88 C89 C90 177.4(19) . . . . ?
Cs2 C88 C89 C90 65.5(16) . . . . ?
N8 C88 C89 Cs2 -73.8(13) . . . . ?
C87 C88 C89 Cs2 112(2) . . . . ?
C88 C89 C90 C91 6(2) . . . . ?
Cs2 C89 C90 C91 66.1(13) . . . . ?
C88 C89 C90 Cs2 -59.6(16) . . . . ?
C88 N8 C91 C90 -3(2) . . . . ?
Cs2 N8 C91 C90 -83.8(13) . . . . ?
C88 N8 C91 C92 179.8(16) . . . . ?
Cs2 N8 C91 C92 99.2(16) . . . . ?
C88 N8 C91 Cs2 80.7(12) . . . . ?
C89 C90 C91 N8 -2(2) . . . . ?
Cs2 C90 C91 N8 73.1(12) . . . . ?
C89 C90 C91 C92 175(2) . . . . ?
Cs2 C90 C91 C92 -110(2) . . . . ?
C89 C90 C91 Cs2 -74.9(14) . . . . ?
N5 C73 C92 C98 -42(2) . . . . ?
C74 C73 C92 C98 137.9(19) . . . . ?
Cs2 C73 C92 C98 -119.7(12) . . . . ?
N5 C73 C92 C91 77(2) . . . . ?
C74 C73 C92 C91 -103(2) . . . . ?
Cs2 C73 C92 C91 -0.4(17) . . . . ?
N5 C73 C92 C97 -167.3(16) . . . . ?
C74 C73 C92 C97 13(3) . . . . ?
Cs2 C73 C92 C97 115.3(13) . . . . ?
N8 C91 C92 C73 -80(2) . . . . ?
C90 C91 C92 C73 104(2) . . . . ?
Cs2 C91 C92 C73 0.4(17) . . . . ?
N8 C91 C92 C98 40(2) . . . . ?
C90 C91 C92 C98 -136(2) . . . . ?
Cs2 C91 C92 C98 121.2(13) . . . . ?
N8 C91 C92 C97 160.0(17) . . . . ?
C90 C91 C92 C97 -16(3) . . . . ?
Cs2 C91 C92 C97 -119.2(13) . . . . ?
C93 C77 C99 C100 -81(3) . . . . ?
C78 C77 C99 C100 152(2) . . . . ?
C76 C77 C99 C100 31(3) . . . . ?
C93 C77 C99 C104 97(2) . . . . ?
C78 C77 C99 C104 -31(3) . . . . ?
C76 C77 C99 C104 -152.0(18) . . . . ?
C104 C99 C100 C101 4(3) . . . . ?
C77 C99 C100 C101 -179(2) . . . . ?
C99 C100 C101 C102 -4(3) . . . . ?
C105 O9 C102 C103 1(3) . . . . ?
C105 O9 C102 C101 -177.0(16) . . . . ?
C100 C101 C102 O9 -178.5(17) . . . . ?
C100 C101 C102 C103 3(3) . . . . ?
O9 C102 C103 C104 178.8(19) . . . . ?
C101 C102 C103 C104 -3(3) . . . . ?
C102 C103 C104 C99 3(3) . . . . ?
C100 C99 C104 C103 -3(3) . . . . ?
C77 C99 C104 C103 179(2) . . . . ?
C102 O9 C105 C106 174.2(16) . . . . ?
C107 O10 C106 C105 174.6(16) . . . . ?
O9 C105 C106 O10 -81(2) . . . . ?
C106 O10 C107 C112 80(3) . . . . ?
C106 O10 C107 C108 -105.0(19) . . . . ?
C112 C107 C108 C109 -14(3) . . . . ?
O10 C107 C108 C109 170.8(16) . . . . ?
C112 C107 C108 C134 174(2) . . . . ?
O10 C107 C108 C134 -2(3) . . . . ?
C107 C108 C109 C110 10(3) . . . . ?
C134 C108 C109 C110 -176.6(18) . . . . ?
C108 C109 C110 C111 -3(3) . . . . ?
C109 C110 C111 C112 -2(4) . . . . ?
C110 C111 C112 C107 -1(4) . . . . ?
C110 C111 C112 C113 -176(2) . . . . ?
O10 C107 C112 C111 -176(2) . . . . ?
C108 C107 C112 C111 9(4) . . . . ?
O10 C107 C112 C113 0(4) . . . . ?
C108 C107 C112 C113 -175.2(19) . . . . ?
C111 C112 C113 C114 -74(3) . . . . ?
C107 C112 C113 C114 111(2) . . . . ?
C112 C113 C114 C115 -54(3) . . . . ?
C112 C113 C114 C119 116(2) . . . . ?
C135 O13 C115 C114 -93(3) . . . . ?
C135 O13 C115 C116 87(3) . . . . ?
C119 C114 C115 O13 -171.8(19) . . . . ?
C113 C114 C115 O13 -2(3) . . . . ?
C119 C114 C115 C116 8(3) . . . . ?
C113 C114 C115 C116 177.7(19) . . . . ?
O13 C115 C116 C117 175(2) . . . . ?
C114 C115 C116 C117 -5(3) . . . . ?
O13 C115 C116 C120 3(3) . . . . ?
C114 C115 C116 C120 -177.2(19) . . . . ?
C115 C116 C117 C118 7(4) . . . . ?
C120 C116 C117 C118 178(2) . . . . ?
C116 C117 C118 C119 -14(4) . . . . ?
C117 C118 C119 C114 17(4) . . . . ?
C115 C114 C119 C118 -15(3) . . . . ?
C113 C114 C119 C118 175(2) . . . . ?
C117 C116 C120 C121 -105(3) . . . . ?
C115 C116 C120 C121 67(3) . . . . ?
C116 C120 C121 C122 -124(2) . . . . ?
C116 C120 C121 C126 52(3) . . . . ?
C137 O11 C122 C123 97(2) . . . . ?
C137 O11 C122 C121 -81(2) . . . . ?
C126 C121 C122 C123 -8(3) . . . . ?
C120 C121 C122 C123 168(2) . . . . ?
C126 C121 C122 O11 169.3(18) . . . . ?
C120 C121 C122 O11 -14(3) . . . . ?
O11 C122 C123 C124 -167.8(18) . . . . ?
C121 C122 C123 C124 10(3) . . . . ?
O11 C122 C123 C127 12(3) . . . . ?
C121 C122 C123 C127 -171(2) . . . . ?
C122 C123 C124 C125 -5(3) . . . . ?
C127 C123 C124 C125 175(2) . . . . ?
C123 C124 C125 C126 -1(4) . . . . ?
C124 C125 C126 C121 2(4) . . . . ?
C122 C121 C126 C125 2(3) . . . . ?
C120 C121 C126 C125 -174(2) . . . . ?
C122 C123 C127 C128 58(3) . . . . ?
C124 C123 C127 C128 -122(2) . . . . ?
C123 C127 C128 C133 -106(2) . . . . ?
C123 C127 C128 C129 72(2) . . . . ?
C136 O14 C129 C128 88(2) . . . . ?
C136 O14 C129 C130 -94(2) . . . . ?
C133 C128 C129 O14 -176.2(18) . . . . ?
C127 C128 C129 O14 5(3) . . . . ?
C133 C128 C129 C130 6(3) . . . . ?
C127 C128 C129 C130 -173.0(16) . . . . ?
O14 C129 C130 C131 176.7(18) . . . . ?
C128 C129 C130 C131 -5(3) . . . . ?
O14 C129 C130 C134 2(3) . . . . ?
C128 C129 C130 C134 179.7(17) . . . . ?
C134 C130 C131 C132 179(2) . . . . ?
C129 C130 C131 C132 4(3) . . . . ?
C130 C131 C132 C133 -3(3) . . . . ?
C129 C128 C133 C132 -6(3) . . . . ?
C127 C128 C133 C132 173.3(18) . . . . ?
C131 C132 C133 C128 4(3) . . . . ?
C131 C130 C134 C108 115(2) . . . . ?
C129 C130 C134 C108 -71(2) . . . . ?
C109 C108 C134 C130 124.0(19) . . . . ?
C107 C108 C134 C130 -64(3) . . . . ?
C122 O11 C137 C138 -168.5(18) . . . . ?
C139 O12 C138 C137 -169.8(19) . . . . ?
O11 C137 C138 O12 78(2) . . . . ?
C138 O12 C139 C140 167(2) . . . . ?
C138 O12 C139 C144 -7(3) . . . . ?
O12 C139 C140 C141 -172(2) . . . . ?
C144 C139 C140 C141 3(3) . . . . ?
C139 C140 C141 C142 -1(3) . . . . ?
C140 C141 C142 C143 -2(3) . . . . ?
C140 C141 C142 C87 -173.6(19) . . . . ?
C96 C87 C142 C143 -83(3) . . . . ?
C88 C87 C142 C143 154(2) . . . . ?
C86 C87 C142 C143 38(3) . . . . ?
C96 C87 C142 C141 88(2) . . . . ?
C88 C87 C142 C141 -35(3) . . . . ?
C86 C87 C142 C141 -151.3(18) . . . . ?
C141 C142 C143 C144 3(3) . . . . ?
C87 C142 C143 C144 174(2) . . . . ?
C142 C143 C144 C139 -1(4) . . . . ?
O12 C139 C144 C143 174(2) . . . . ?
C140 C139 C144 C143 -1(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N Cl1 0.86 2.48 3.246(16) 148 .
N2 H2N Cl1 0.86 2.46 3.304(16) 168 .
N3 H3N Cl1 0.86 2.43 3.291(18) 176 .
N4 H4N Cl1 0.86 2.48 3.29(2) 159 .
N5 H5N Cl2 0.86 2.41 3.262(16) 169 .
N6 H6N Cl2 0.86 2.40 3.238(17) 164 .
N7 H7N Cl2 0.86 2.40 3.228(16) 163 .
N8 H8N Cl2 0.86 2.44 3.263(17) 161 .

_refine_diff_density_max         2.636
_refine_diff_density_min         -1.330
_refine_diff_density_rms         0.219

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_shelx
_audit_block_doi                 10.5517/cc13dwky
_database_code_depnum_ccdc_archive 'CCDC 1025280'
_audit_update_record             
;
2014-09-21 deposited with the CCDC.
2014-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ksk1823
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H72 N4 O6, Cs 1+, F 1-, C H Cl3, C H4 O'
_chemical_formula_sum            'C74 H77 Cl3 Cs F N4 O7'
_chemical_formula_weight         1392.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   17.1643(12)
_cell_length_b                   20.2720(15)
_cell_length_c                   20.1109(15)
_cell_angle_alpha                90
_cell_angle_beta                 99.129(2)
_cell_angle_gamma                90
_cell_volume                     6909.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    24275
_cell_measurement_theta_min      1.4
_cell_measurement_theta_max      27.5

_exptl_crystal_description       prisms
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_F_000             2880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.710
_shelx_estimated_absorpt_T_min   0.883
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.498
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
Abscor. T. Higashi (2001). The Rigaku Corporation, Tokyo, Japan.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Rigaku AFC-12 with Saturn 724+ CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70835
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_av_R_equivalents  0.0941
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.071
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             12132
_reflns_number_gt                8861
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;


_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  ?


_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.

The fluoride ion was disordered over two sites.  At one site, the fluoride 
ion, F1, was H-bound to two pyrrole groups and a methanol molecule.  At the 
alternate site, the fluoride ion, F1a, was H-bound to all four pyrrole groups.  
This alternate fluoride ion was H-bound to another methanol molecule.  
The disorder was modeled by assigning the variable x to the site occupancy 
factor for F1, while (1-x) was assigned to the site occupancy factor for F1a.  
A common isotropic displacement parameter was refined for F1 and F1a while 
refining x.  In this way, the site occupancy for F1 refined to 78(2)%.  The 
site occupancy for the methanol molecule H-bound to F1 was set to 0.78 on the 
basis of the refinement of the fluoride ions.  The occupancy factors for the 
methanol molecule H-bound to F1a was set to 0.22.  F1a, O1b and C2b were 
refined isotropically in the final refinement model.  No H atoms were 
calculated in the final model for O1b and C2b.   

 
  A molecule of what chloroform was found to be 
badly disordered.  Attempts 
to model the disorder were unsatisfactory.  The contributions to the 
scattering factors due to these solvent molecules were removed by use of 
the utility SQUEEZE (Sluis and Spek, 1990) in PLATON98 (Spek, 1998).  
PLATON98 was used as incorporated in WinGX (Farrugia, 1999).

;

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.228 0.273 0.575 240 50 ' '
2 0.272 0.773 0.925 240 50 ' '
3 0.728 0.227 0.075 240 50 ' '
4 0.772 0.727 0.425 240 50 ' '
_platon_squeeze_details          ?



_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1069P)²+16.7082P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12132
_refine_ls_number_parameters     801
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0740
_refine_ls_wR_factor_ref         0.2053
_refine_ls_wR_factor_gt          0.1865
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5983(3) 0.4167(3) 0.6862(3) 0.0372(14) Uani 1 1 d . . . . .
C2 C 0.6629(4) 0.3776(3) 0.7059(3) 0.0429(15) Uani 1 1 d . . . . .
H2 H 0.6966 0.3601 0.6772 0.051 Uiso 1 1 calc R U . . .
C3 C 0.6709(3) 0.3679(3) 0.7760(3) 0.0387(14) Uani 1 1 d . . . . .
H3 H 0.7105 0.3423 0.8026 0.046 Uiso 1 1 calc R U . . .
C4 C 0.6111(3) 0.4021(3) 0.7989(3) 0.0342(13) Uani 1 1 d . . . . .
C5 C 0.5936(3) 0.4102(3) 0.8707(3) 0.0353(13) Uani 1 1 d . . . . .
C6 C 0.6395(3) 0.4705(3) 0.9018(3) 0.0308(12) Uani 1 1 d . . . . .
C7 C 0.7113(3) 0.4745(3) 0.9412(3) 0.0329(13) Uani 1 1 d . . . . .
H7 H 0.7431 0.4384 0.9592 0.040 Uiso 1 1 calc R U . . .
C8 C 0.7305(3) 0.5425(3) 0.9506(3) 0.0369(14) Uani 1 1 d . . . . .
H8 H 0.7774 0.5599 0.9760 0.044 Uiso 1 1 calc R U . . .
C9 C 0.6699(3) 0.5781(3) 0.9169(3) 0.0332(13) Uani 1 1 d . . . . .
C10 C 0.6577(4) 0.6526(3) 0.9135(3) 0.0428(15) Uani 1 1 d . . . . .
C11 C 0.6535(3) 0.6779(3) 0.8413(3) 0.0327(13) Uani 1 1 d . . . . .
C12 C 0.7049(3) 0.7180(3) 0.8153(3) 0.0382(14) Uani 1 1 d . . . . .
H12 H 0.7534 0.7348 0.8385 0.046 Uiso 1 1 calc R U . . .
C13 C 0.6723(3) 0.7301(3) 0.7469(3) 0.0362(13) Uani 1 1 d . . . . .
H13 H 0.6951 0.7568 0.7163 0.043 Uiso 1 1 calc R U . . .
C14 C 0.6027(3) 0.6968(3) 0.7326(3) 0.0318(12) Uani 1 1 d . . . . .
C15 C 0.5497(3) 0.6886(3) 0.6651(3) 0.0350(13) Uani 1 1 d . . . . .
C16 C 0.5732(3) 0.6250(3) 0.6318(3) 0.0327(13) Uani 1 1 d . . . . .
C17 C 0.6244(3) 0.6156(3) 0.5873(3) 0.0419(15) Uani 1 1 d . . . . .
H17 H 0.6521 0.6491 0.5676 0.050 Uiso 1 1 calc R U . . .
C18 C 0.6289(4) 0.5471(3) 0.5756(3) 0.0409(14) Uani 1 1 d . . . . .
H18 H 0.6610 0.5264 0.5473 0.049 Uiso 1 1 calc R U . . .
C19 C 0.5797(3) 0.5159(3) 0.6116(3) 0.0373(14) Uani 1 1 d . . . . .
C20 C 0.5622(4) 0.4425(3) 0.6178(3) 0.0423(15) Uani 1 1 d . . . . .
C21 C 0.6244(4) 0.3490(3) 0.9122(3) 0.0416(14) Uani 1 1 d . . . . .
H21A H 0.6133 0.3537 0.9583 0.062 Uiso 1 1 calc R U . . .
H21B H 0.6814 0.3450 0.9131 0.062 Uiso 1 1 calc R U . . .
H21C H 0.5980 0.3094 0.8916 0.062 Uiso 1 1 calc R U . . .
C22 C 0.7293(5) 0.6859(3) 0.9575(3) 0.062(2) Uani 1 1 d . . . . .
H22A H 0.7218 0.7338 0.9568 0.093 Uiso 1 1 calc R U . . .
H22B H 0.7776 0.6751 0.9395 0.093 Uiso 1 1 calc R U . . .
H22C H 0.7337 0.6699 1.0039 0.093 Uiso 1 1 calc R U . . .
C23 C 0.5840(5) 0.6725(4) 0.9418(4) 0.064(2) Uani 1 1 d . . . . .
H23A H 0.5883 0.6572 0.9884 0.096 Uiso 1 1 calc R U . . .
H23B H 0.5376 0.6525 0.9146 0.096 Uiso 1 1 calc R U . . .
H23C H 0.5787 0.7206 0.9405 0.096 Uiso 1 1 calc R U . . .
C24 C 0.5650(4) 0.7469(3) 0.6206(3) 0.0410(14) Uani 1 1 d . . . . .
H24A H 0.5334 0.7418 0.5758 0.062 Uiso 1 1 calc R U . . .
H24B H 0.6211 0.7482 0.6164 0.062 Uiso 1 1 calc R U . . .
H24C H 0.5504 0.7881 0.6410 0.062 Uiso 1 1 calc R U . . .
C25 C 0.5998(5) 0.4057(4) 0.5638(3) 0.061(2) Uani 1 1 d . . . . .
H25A H 0.5732 0.4186 0.5189 0.092 Uiso 1 1 calc R U . . .
H25B H 0.5943 0.3580 0.5696 0.092 Uiso 1 1 calc R U . . .
H25C H 0.6559 0.4171 0.5685 0.092 Uiso 1 1 calc R U . . .
C26 C 0.4733(4) 0.4299(4) 0.6044(4) 0.0576(18) Uani 1 1 d . . . . .
H26A H 0.4478 0.4555 0.6362 0.086 Uiso 1 1 calc R U . . .
H26B H 0.4631 0.3829 0.6100 0.086 Uiso 1 1 calc R U . . .
H26C H 0.4520 0.4434 0.5583 0.086 Uiso 1 1 calc R U . . .
C27 C 0.5044(3) 0.4145(3) 0.8722(3) 0.0307(12) Uani 1 1 d . . . . .
C28 C 0.4723(3) 0.4543(3) 0.9174(3) 0.0365(13) Uani 1 1 d . . . . .
H28 H 0.5060 0.4821 0.9472 0.044 Uiso 1 1 calc R U . . .
C29 C 0.3927(3) 0.4539(3) 0.9196(3) 0.0370(13) Uani 1 1 d . . . . .
H29 H 0.3722 0.4815 0.9508 0.044 Uiso 1 1 calc R U . . .
C30 C 0.3422(3) 0.4138(3) 0.8770(3) 0.0329(13) Uani 1 1 d . . . . .
C31 C 0.3732(3) 0.3730(3) 0.8335(3) 0.0385(14) Uani 1 1 d . . . . .
H31 H 0.3396 0.3439 0.8050 0.046 Uiso 1 1 calc R U . . .
C32 C 0.4532(3) 0.3740(3) 0.8312(3) 0.0400(14) Uani 1 1 d . . . . .
H32 H 0.4736 0.3459 0.8003 0.048 Uiso 1 1 calc R U . . .
C33 C 0.2131(3) 0.3709(3) 0.8447(3) 0.0387(14) Uani 1 1 d . . . . .
H33A H 0.2322 0.3261 0.8584 0.046 Uiso 1 1 calc R U . . .
H33B H 0.2138 0.3758 0.7958 0.046 Uiso 1 1 calc R U . . .
C34 C 0.1306(3) 0.3797(3) 0.8589(3) 0.0367(13) Uani 1 1 d . . . . .
H34A H 0.0992 0.3395 0.8458 0.044 Uiso 1 1 calc R U . . .
H34B H 0.1314 0.3874 0.9076 0.044 Uiso 1 1 calc R U . . .
C35 C 0.0156(3) 0.4405(3) 0.8259(3) 0.0336(13) Uani 1 1 d . . . . .
C36 C -0.0068(4) 0.4808(3) 0.8761(3) 0.0362(13) Uani 1 1 d . . . . .
C37 C -0.0867(3) 0.4807(3) 0.8823(3) 0.0371(14) Uani 1 1 d . . . . .
H37 H -0.1038 0.5069 0.9165 0.045 Uiso 1 1 calc R U . . .
C38 C -0.1412(4) 0.4441(3) 0.8409(3) 0.0409(15) Uani 1 1 d . . . . .
H38 H -0.1947 0.4436 0.8477 0.049 Uiso 1 1 calc R U . . .
C39 C -0.1181(3) 0.4081(3) 0.7892(3) 0.0383(14) Uani 1 1 d . . . . .
H39 H -0.1563 0.3839 0.7595 0.046 Uiso 1 1 calc R U . . .
C40 C -0.0395(3) 0.4068(3) 0.7803(3) 0.0329(13) Uani 1 1 d . . . . .
C41 C 0.0511(4) 0.5243(3) 0.9201(3) 0.0420(15) Uani 1 1 d . . . . .
H41A H 0.1046 0.5179 0.9088 0.050 Uiso 1 1 calc R U . . .
H41B H 0.0523 0.5125 0.9680 0.050 Uiso 1 1 calc R U . . .
C42 C 0.0262(4) 0.5954(3) 0.9086(3) 0.0491(16) Uani 1 1 d . . . . .
C43 C 0.0329(4) 0.6264(3) 0.8475(3) 0.0447(16) Uani 1 1 d . . . . .
C44 C 0.0033(4) 0.6895(3) 0.8324(3) 0.0500(17) Uani 1 1 d . . . . .
C45 C -0.0301(4) 0.7233(3) 0.8809(3) 0.0515(17) Uani 1 1 d . . . . .
H45 H -0.0496 0.7668 0.8719 0.062 Uiso 1 1 calc R U . . .
C46 C -0.0352(4) 0.6943(3) 0.9415(4) 0.0550(18) Uani 1 1 d . . . . .
H46 H -0.0589 0.7179 0.9738 0.066 Uiso 1 1 calc R U . . .
C47 C -0.0071(4) 0.6322(3) 0.9567(3) 0.0514(17) Uani 1 1 d . . . . .
H47 H -0.0099 0.6137 0.9997 0.062 Uiso 1 1 calc R U . . .
C48 C 0.0089(4) 0.7193(3) 0.7630(3) 0.0508(17) Uani 1 1 d . . . . .
H48A H -0.0034 0.7670 0.7632 0.061 Uiso 1 1 calc R U . . .
H48B H 0.0634 0.7143 0.7533 0.061 Uiso 1 1 calc R U . . .
C49 C -0.0476(4) 0.6854(3) 0.7095(3) 0.0412(14) Uani 1 1 d . . . . .
C50 C -0.0214(3) 0.6470(3) 0.6588(3) 0.0360(13) Uani 1 1 d . . . . .
C51 C -0.0743(3) 0.6119(3) 0.6140(3) 0.0354(13) Uani 1 1 d . . . . .
C52 C -0.1549(4) 0.6178(3) 0.6159(3) 0.0451(15) Uani 1 1 d . . . . .
H52 H -0.1917 0.5935 0.5850 0.054 Uiso 1 1 calc R U . . .
C53 C -0.1817(4) 0.6588(3) 0.6627(3) 0.0463(16) Uani 1 1 d . . . . .
H53 H -0.2366 0.6649 0.6623 0.056 Uiso 1 1 calc R U . . .
C54 C -0.1284(4) 0.6900(3) 0.7090(3) 0.0458(16) Uani 1 1 d . . . . .
H54 H -0.1471 0.7161 0.7425 0.055 Uiso 1 1 calc R U . . .
C55 C -0.0472(4) 0.5635(3) 0.5642(3) 0.0409(15) Uani 1 1 d . . . . .
H55A H -0.0714 0.5756 0.5179 0.049 Uiso 1 1 calc R U . . .
H55B H 0.0108 0.5663 0.5671 0.049 Uiso 1 1 calc R U . . .
C56 C -0.0702(4) 0.4934(3) 0.5789(3) 0.0415(15) Uani 1 1 d . . . . .
C57 C -0.0307(3) 0.4604(3) 0.6349(3) 0.0354(13) Uani 1 1 d . . . . .
C58 C -0.0554(4) 0.3990(3) 0.6551(3) 0.0409(14) Uani 1 1 d . . . . .
C59 C -0.1205(4) 0.3699(3) 0.6160(3) 0.0463(16) Uani 1 1 d . . . . .
H59 H -0.1383 0.3280 0.6286 0.056 Uiso 1 1 calc R U . . .
C60 C -0.1594(4) 0.4007(3) 0.5595(3) 0.0490(16) Uani 1 1 d . . . . .
H60 H -0.2034 0.3797 0.5332 0.059 Uiso 1 1 calc R U . . .
C61 C -0.1351(4) 0.4619(3) 0.5406(3) 0.0450(16) Uani 1 1 d . . . . .
H61 H -0.1626 0.4828 0.5015 0.054 Uiso 1 1 calc R U . . .
C62 C -0.0175(4) 0.3689(3) 0.7204(3) 0.0406(14) Uani 1 1 d . . . . .
H62A H 0.0406 0.3692 0.7228 0.049 Uiso 1 1 calc R U . . .
H62B H -0.0348 0.3224 0.7225 0.049 Uiso 1 1 calc R U . . .
C63 C 0.0808(3) 0.6921(3) 0.6095(3) 0.0386(14) Uani 1 1 d . . . . .
H63A H 0.0745 0.7370 0.6273 0.046 Uiso 1 1 calc R U . . .
H63B H 0.0462 0.6882 0.5653 0.046 Uiso 1 1 calc R U . . .
C64 C 0.1644(3) 0.6813(3) 0.6012(3) 0.0408(14) Uani 1 1 d . . . . .
H64A H 0.1725 0.6344 0.5907 0.049 Uiso 1 1 calc R U . . .
H64B H 0.1770 0.7083 0.5633 0.049 Uiso 1 1 calc R U . . .
C65 C 0.2952(3) 0.6938(3) 0.6609(3) 0.0364(13) Uani 1 1 d . . . . .
C66 C 0.3283(4) 0.6718(3) 0.6054(3) 0.0408(14) Uani 1 1 d . . . . .
H66 H 0.2955 0.6590 0.5649 0.049 Uiso 1 1 calc R U . . .
C67 C 0.4093(3) 0.6692(3) 0.6107(3) 0.0415(15) Uani 1 1 d . . . . .
H67 H 0.4312 0.6535 0.5731 0.050 Uiso 1 1 calc R U . . .
C68 C 0.4605(3) 0.6883(3) 0.6675(3) 0.0366(13) Uani 1 1 d . . . . .
C69 C 0.4257(3) 0.7097(3) 0.7223(3) 0.0342(13) Uani 1 1 d . . . . .
H69 H 0.4586 0.7223 0.7628 0.041 Uiso 1 1 calc R U . . .
C70 C 0.3449(3) 0.7128(3) 0.7186(3) 0.0333(13) Uani 1 1 d . . . . .
H70 H 0.3231 0.7283 0.7563 0.040 Uiso 1 1 calc R U . . .
C71 C 0.1453(5) 0.5963(5) 0.8019(5) 0.085(3) Uani 1 1 d . . . . .
H71A H 0.1592 0.6429 0.7985 0.128 Uiso 1 1 calc R U . . .
H71B H 0.1621 0.5717 0.7646 0.128 Uiso 1 1 calc R U . . .
H71C H 0.1720 0.5784 0.8448 0.128 Uiso 1 1 calc R U . . .
C72 C 0.1059(4) 0.4763(5) 0.6570(4) 0.076(3) Uani 1 1 d . . . . .
H72A H 0.1105 0.4972 0.6138 0.113 Uiso 1 1 calc R U . . .
H72B H 0.1114 0.4284 0.6530 0.113 Uiso 1 1 calc R U . . .
H72C H 0.1476 0.4931 0.6919 0.113 Uiso 1 1 calc R U . . .
N1 N 0.5681(3) 0.4322(2) 0.7442(2) 0.0350(11) Uani 1 1 d . . . . .
H1 H 0.5269 0.4578 0.7456 0.042 Uiso 1 1 calc R U . . .
N2 N 0.6144(3) 0.5346(2) 0.8860(2) 0.0330(11) Uani 1 1 d . . . . .
H2A H 0.5699 0.5456 0.8603 0.040 Uiso 1 1 calc R U . . .
N3 N 0.5921(3) 0.6642(2) 0.7909(2) 0.0301(10) Uani 1 1 d . . . . .
H3A H 0.5518 0.6384 0.7950 0.036 Uiso 1 1 calc R U . . .
N4 N 0.5464(3) 0.5636(2) 0.6472(2) 0.0358(11) Uani 1 1 d . . . . .
H4 H 0.5131 0.5560 0.6753 0.043 Uiso 1 1 calc R U . . .
O1 O 0.2632(2) 0.41889(19) 0.88089(19) 0.0359(9) Uani 1 1 d . . . . .
O2 O 0.0954(2) 0.43540(19) 0.8209(2) 0.0370(9) Uani 1 1 d . . . . .
O3 O 0.0585(2) 0.6440(2) 0.65516(19) 0.0399(10) Uani 1 1 d . . . . .
O4 O 0.2153(2) 0.6990(2) 0.6615(2) 0.0398(10) Uani 1 1 d . . . . .
O5 O 0.0617(3) 0.5901(2) 0.7985(2) 0.0569(12) Uani 1 1 d . . . . .
O6 O 0.0312(2) 0.4912(2) 0.6746(2) 0.0467(11) Uani 1 1 d . . . . .
Cs1 Cs 0.71720(2) 0.54786(2) 0.75416(2) 0.03996(15) Uani 1 1 d . . . . .
O1A O 0.4274(3) 0.5187(3) 0.7272(3) 0.0402(12) Uani 0.78 1 d . . P A 1
H1A H 0.4411 0.5443 0.7597 0.060 Uiso 0.78 1 calc R U P A 1
C2A C 0.3444(5) 0.5135(5) 0.7147(5) 0.050(2) Uani 0.78 1 d . . P A 1
H2A1 H 0.3266 0.4881 0.7510 0.074 Uiso 0.78 1 calc R U P A 1
H2A2 H 0.3279 0.4910 0.6716 0.074 Uiso 0.78 1 calc R U P A 1
H2A3 H 0.3211 0.5577 0.7129 0.074 Uiso 0.78 1 calc R U P A 1
O1B O 0.343(2) 0.5538(19) 0.7756(19) 0.126(12) Uiso 0.22 1 d G . P B 2
C2B C 0.312(4) 0.535(3) 0.700(2) 0.11(2) Uiso 0.22 1 d G . P B 2
F1 F 0.4763(2) 0.58889(19) 0.8260(2) 0.0362(9) Uani 0.78 1 d . . P C 1
F1A F 0.4971(9) 0.5528(8) 0.7673(8) 0.046(4) Uiso 0.22 1 d . . 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
C1 C2 1.369(9) . ?
C1 N1 1.385(7) . ?
C1 C20 1.509(9) . ?
C1 Cs1 3.494(6) . ?
C2 C3 1.407(9) . ?
C2 Cs1 3.664(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(8) . ?
C3 Cs1 3.774(6) . ?
C3 H3 0.9500 . ?
C4 N1 1.368(7) . ?
C4 C5 1.530(8) . ?
C4 Cs1 3.657(6) . ?
C5 C6 1.533(8) . ?
C5 C27 1.539(8) . ?
C5 C21 1.541(8) . ?
C6 C7 1.358(8) . ?
C6 N2 1.390(7) . ?
C6 Cs1 3.784(5) . ?
C7 C8 1.423(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.355(8) . ?
C8 H8 0.9500 . ?
C9 N2 1.373(7) . ?
C9 C10 1.525(9) . ?
C9 Cs1 3.548(5) . ?
C10 C23 1.521(9) . ?
C10 C11 1.532(8) . ?
C10 C22 1.550(9) . ?
C11 C12 1.363(8) . ?
C11 N3 1.371(7) . ?
C11 Cs1 3.439(5) . ?
C12 C13 1.421(8) . ?
C12 Cs1 3.679(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.361(8) . ?
C13 Cs1 3.771(6) . ?
C13 H13 0.9500 . ?
C14 N3 1.383(7) . ?
C14 C15 1.518(8) . ?
C14 Cs1 3.591(5) . ?
C15 C24 1.532(8) . ?
C15 C16 1.537(8) . ?
C15 C68 1.539(8) . ?
C16 C17 1.363(8) . ?
C16 N4 1.379(7) . ?
C16 Cs1 3.561(5) . ?
C17 C18 1.413(9) . ?
C17 Cs1 3.740(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.353(8) . ?
C18 Cs1 3.669(6) . ?
C18 H18 0.9500 . ?
C19 N4 1.380(7) . ?
C19 C20 1.527(9) . ?
C19 Cs1 3.473(6) . ?
C20 C26 1.528(9) . ?
C20 C25 1.543(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
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 C32 1.376(8) . ?
C27 C28 1.392(8) . ?
C28 C29 1.373(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.371(8) . ?
C30 O1 1.374(6) . ?
C31 C32 1.382(8) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 O1 1.420(7) . ?
C33 C34 1.499(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O2 1.440(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C40 1.388(8) . ?
C35 O2 1.393(6) . ?
C35 C36 1.400(8) . ?
C36 C37 1.396(8) . ?
C36 C41 1.505(9) . ?
C37 C38 1.368(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.379(8) . ?
C38 Cs1 3.468(6) 1_455 ?
C38 H38 0.9500 . ?
C39 C40 1.391(8) . ?
C39 H39 0.9500 . ?
C40 C62 1.525(8) . ?
C41 C42 1.510(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.401(9) . ?
C42 C47 1.412(9) . ?
C43 O5 1.383(8) . ?
C43 C44 1.391(9) . ?
C44 C45 1.387(9) . ?
C44 C48 1.539(9) . ?
C45 C46 1.369(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.366(10) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.496(9) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C54 1.389(9) . ?
C49 C50 1.413(8) . ?
C50 C51 1.372(8) . ?
C50 O3 1.386(7) . ?
C51 C52 1.397(8) . ?
C51 C55 1.526(8) . ?
C52 C53 1.387(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.353(9) . ?
C53 Cs1 3.530(6) 1_455 ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.515(9) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.390(8) . ?
C56 C61 1.404(9) . ?
C57 O6 1.374(7) . ?
C57 C58 1.396(8) . ?
C58 C59 1.391(9) . ?
C58 C62 1.501(9) . ?
C59 C60 1.374(9) . ?
C59 H59 0.9500 . ?
C60 C61 1.382(9) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 O3 1.432(6) . ?
C63 C64 1.487(8) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 O4 1.423(7) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 O4 1.376(7) . ?
C65 C70 1.383(8) . ?
C65 C66 1.402(8) . ?
C66 C67 1.380(8) . ?
C66 H66 0.9500 . ?
C67 C68 1.380(8) . ?
C67 H67 0.9500 . ?
C68 C69 1.403(8) . ?
C69 C70 1.379(8) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 O5 1.432(10) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 O6 1.418(8) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
N1 Cs1 3.453(5) . ?
N1 H1 0.8800 . ?
N2 Cs1 3.422(4) . ?
N2 H2A 0.8800 . ?
N3 Cs1 3.350(4) . ?
N3 H3A 0.8800 . ?
N4 Cs1 3.366(5) . ?
N4 H4 0.8800 . ?
Cs1 C38 3.468(6) 1_655 ?
Cs1 C53 3.530(6) 1_655 ?
O1A C2A 1.411(10) . ?
O1A H1A 0.8400 . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A3 0.9800 . ?
O1B C2B 1.5719 . ?

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
C2 C1 N1 106.4(5) . . ?
C2 C1 C20 131.3(5) . . ?
N1 C1 C20 122.3(5) . . ?
C2 C1 Cs1 86.1(4) . . ?
N1 C1 Cs1 76.8(3) . . ?
C20 C1 Cs1 102.9(4) . . ?
C1 C2 C3 108.5(5) . . ?
C1 C2 Cs1 72.1(3) . . ?
C3 C2 Cs1 83.5(4) . . ?
C1 C2 H2 125.8 . . ?
C3 C2 H2 125.8 . . ?
Cs1 C2 H2 111.1 . . ?
C4 C3 C2 107.7(5) . . ?
C4 C3 Cs1 74.6(3) . . ?
C2 C3 Cs1 74.7(3) . . ?
C4 C3 H3 126.1 . . ?
C2 C3 H3 126.1 . . ?
Cs1 C3 H3 116.7 . . ?
N1 C4 C3 107.0(5) . . ?
N1 C4 C5 123.3(5) . . ?
C3 C4 C5 129.7(5) . . ?
N1 C4 Cs1 70.6(3) . . ?
C3 C4 Cs1 84.1(3) . . ?
C5 C4 Cs1 109.0(3) . . ?
C4 C5 C6 107.8(4) . . ?
C4 C5 C27 111.7(5) . . ?
C6 C5 C27 113.3(5) . . ?
C4 C5 C21 108.9(5) . . ?
C6 C5 C21 108.1(5) . . ?
C27 C5 C21 107.0(5) . . ?
C7 C6 N2 107.3(5) . . ?
C7 C6 C5 130.3(5) . . ?
N2 C6 C5 122.1(5) . . ?
C7 C6 Cs1 91.8(3) . . ?
N2 C6 Cs1 64.4(3) . . ?
C5 C6 Cs1 103.4(3) . . ?
C6 C7 C8 107.8(5) . . ?
C6 C7 H7 126.1 . . ?
C8 C7 H7 126.1 . . ?
C9 C8 C7 107.8(5) . . ?
C9 C8 H8 126.1 . . ?
C7 C8 H8 126.1 . . ?
C8 C9 N2 107.9(5) . . ?
C8 C9 C10 129.7(5) . . ?
N2 C9 C10 122.3(5) . . ?
C8 C9 Cs1 95.7(3) . . ?
N2 C9 Cs1 73.5(3) . . ?
C10 C9 Cs1 100.3(3) . . ?
C23 C10 C9 111.2(5) . . ?
C23 C10 C11 110.4(5) . . ?
C9 C10 C11 111.1(5) . . ?
C23 C10 C22 107.6(6) . . ?
C9 C10 C22 108.4(5) . . ?
C11 C10 C22 107.9(5) . . ?
C12 C11 N3 107.8(5) . . ?
C12 C11 C10 128.9(5) . . ?
N3 C11 C10 123.2(5) . . ?
C12 C11 Cs1 89.1(3) . . ?
N3 C11 Cs1 74.7(3) . . ?
C10 C11 Cs1 104.8(3) . . ?
C11 C12 C13 107.1(5) . . ?
C11 C12 Cs1 69.2(3) . . ?
C13 C12 Cs1 82.7(3) . . ?
C11 C12 H12 126.5 . . ?
C13 C12 H12 126.5 . . ?
Cs1 C12 H12 114.0 . . ?
C14 C13 C12 108.5(5) . . ?
C14 C13 Cs1 71.9(3) . . ?
C12 C13 Cs1 75.4(3) . . ?
C14 C13 H13 125.7 . . ?
C12 C13 H13 125.7 . . ?
Cs1 C13 H13 118.8 . . ?
C13 C14 N3 106.7(5) . . ?
C13 C14 C15 128.7(5) . . ?
N3 C14 C15 124.3(5) . . ?
C13 C14 Cs1 86.9(3) . . ?
N3 C14 Cs1 68.9(3) . . ?
C15 C14 Cs1 104.8(3) . . ?
C14 C15 C24 107.7(5) . . ?
C14 C15 C16 108.6(4) . . ?
C24 C15 C16 108.1(4) . . ?
C14 C15 C68 115.6(5) . . ?
C24 C15 C68 106.6(5) . . ?
C16 C15 C68 110.0(5) . . ?
C17 C16 N4 107.1(5) . . ?
C17 C16 C15 130.2(5) . . ?
N4 C16 C15 122.5(5) . . ?
C17 C16 Cs1 86.8(4) . . ?
N4 C16 Cs1 70.7(3) . . ?
C15 C16 Cs1 105.6(3) . . ?
C16 C17 C18 107.7(6) . . ?
C16 C17 Cs1 71.9(3) . . ?
C18 C17 Cs1 76.2(4) . . ?
C16 C17 H17 126.2 . . ?
C18 C17 H17 126.2 . . ?
Cs1 C17 H17 117.8 . . ?
C19 C18 C17 108.4(5) . . ?
C19 C18 Cs1 71.0(3) . . ?
C17 C18 Cs1 81.9(4) . . ?
C19 C18 H18 125.8 . . ?
C17 C18 H18 125.8 . . ?
Cs1 C18 H18 113.6 . . ?
C18 C19 N4 107.2(5) . . ?
C18 C19 C20 130.3(5) . . ?
N4 C19 C20 122.5(5) . . ?
C18 C19 Cs1 87.4(4) . . ?
N4 C19 Cs1 74.0(3) . . ?
C20 C19 Cs1 103.3(4) . . ?
C1 C20 C19 110.7(5) . . ?
C1 C20 C26 111.0(5) . . ?
C19 C20 C26 110.6(5) . . ?
C1 C20 C25 108.5(5) . . ?
C19 C20 C25 107.7(5) . . ?
C26 C20 C25 108.2(6) . . ?
C5 C21 H21A 109.5 . . ?
C5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C10 C22 H22A 109.5 . . ?
C10 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C10 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C10 C23 H23A 109.5 . . ?
C10 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C10 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C15 C24 H24A 109.5 . . ?
C15 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C15 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C27 C28 117.1(5) . . ?
C32 C27 C5 119.8(5) . . ?
C28 C27 C5 122.9(5) . . ?
C29 C28 C27 121.1(5) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 C30 120.8(5) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C31 C30 O1 124.6(5) . . ?
C31 C30 C29 118.7(5) . . ?
O1 C30 C29 116.6(5) . . ?
C30 C31 C32 120.0(5) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C27 C32 C31 122.2(5) . . ?
C27 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
O1 C33 C34 109.5(5) . . ?
O1 C33 H33A 109.8 . . ?
C34 C33 H33A 109.8 . . ?
O1 C33 H33B 109.8 . . ?
C34 C33 H33B 109.8 . . ?
H33A C33 H33B 108.2 . . ?
O2 C34 C33 108.8(5) . . ?
O2 C34 H34A 109.9 . . ?
C33 C34 H34A 109.9 . . ?
O2 C34 H34B 109.9 . . ?
C33 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
C40 C35 O2 119.3(5) . . ?
C40 C35 C36 121.9(5) . . ?
O2 C35 C36 118.8(5) . . ?
C37 C36 C35 116.7(6) . . ?
C37 C36 C41 121.0(5) . . ?
C35 C36 C41 122.2(5) . . ?
C38 C37 C36 122.1(5) . . ?
C38 C37 H37 118.9 . . ?
C36 C37 H37 118.9 . . ?
C37 C38 C39 119.8(6) . . ?
C37 C38 Cs1 109.5(4) . 1_455 ?
C39 C38 Cs1 101.8(4) . 1_455 ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
Cs1 C38 H38 57.5 1_455 . ?
C38 C39 C40 120.5(6) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C35 C40 C39 118.6(5) . . ?
C35 C40 C62 122.9(5) . . ?
C39 C40 C62 118.6(5) . . ?
C36 C41 C42 108.9(5) . . ?
C36 C41 H41A 109.9 . . ?
C42 C41 H41A 109.9 . . ?
C36 C41 H41B 109.9 . . ?
C42 C41 H41B 109.9 . . ?
H41A C41 H41B 108.3 . . ?
C43 C42 C47 117.5(6) . . ?
C43 C42 C41 120.1(6) . . ?
C47 C42 C41 122.3(6) . . ?
O5 C43 C44 119.6(5) . . ?
O5 C43 C42 118.2(5) . . ?
C44 C43 C42 121.8(6) . . ?
C45 C44 C43 118.6(6) . . ?
C45 C44 C48 122.4(6) . . ?
C43 C44 C48 119.1(6) . . ?
C46 C45 C44 120.3(7) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C47 C46 C45 121.8(7) . . ?
C47 C46 H46 119.1 . . ?
C45 C46 H46 119.1 . . ?
C46 C47 C42 120.0(6) . . ?
C46 C47 H47 120.0 . . ?
C42 C47 H47 120.0 . . ?
C49 C48 C44 110.1(5) . . ?
C49 C48 H48A 109.6 . . ?
C44 C48 H48A 109.6 . . ?
C49 C48 H48B 109.6 . . ?
C44 C48 H48B 109.6 . . ?
H48A C48 H48B 108.1 . . ?
C54 C49 C50 117.6(6) . . ?
C54 C49 C48 120.6(6) . . ?
C50 C49 C48 121.8(6) . . ?
C51 C50 O3 120.0(5) . . ?
C51 C50 C49 120.5(5) . . ?
O3 C50 C49 119.6(5) . . ?
C50 C51 C52 119.5(6) . . ?
C50 C51 C55 121.7(5) . . ?
C52 C51 C55 118.7(5) . . ?
C53 C52 C51 120.4(6) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C54 C53 C52 119.1(6) . . ?
C54 C53 Cs1 105.9(4) . 1_455 ?
C52 C53 Cs1 102.4(4) . 1_455 ?
C54 C53 H53 120.4 . . ?
C52 C53 H53 120.4 . . ?
Cs1 C53 H53 61.2 1_455 . ?
C53 C54 C49 122.6(6) . . ?
C53 C54 H54 118.7 . . ?
C49 C54 H54 118.7 . . ?
C56 C55 C51 111.0(5) . . ?
C56 C55 H55A 109.4 . . ?
C51 C55 H55A 109.4 . . ?
C56 C55 H55B 109.4 . . ?
C51 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
C57 C56 C61 117.9(6) . . ?
C57 C56 C55 120.0(6) . . ?
C61 C56 C55 121.9(6) . . ?
O6 C57 C56 119.0(5) . . ?
O6 C57 C58 118.6(5) . . ?
C56 C57 C58 122.2(6) . . ?
C59 C58 C57 117.9(6) . . ?
C59 C58 C62 121.3(6) . . ?
C57 C58 C62 120.5(6) . . ?
C60 C59 C58 121.0(6) . . ?
C60 C59 H59 119.5 . . ?
C58 C59 H59 119.5 . . ?
C59 C60 C61 120.5(6) . . ?
C59 C60 H60 119.7 . . ?
C61 C60 H60 119.7 . . ?
C60 C61 C56 120.4(6) . . ?
C60 C61 H61 119.8 . . ?
C56 C61 H61 119.8 . . ?
C58 C62 C40 111.0(5) . . ?
C58 C62 H62A 109.4 . . ?
C40 C62 H62A 109.4 . . ?
C58 C62 H62B 109.4 . . ?
C40 C62 H62B 109.4 . . ?
H62A C62 H62B 108.0 . . ?
O3 C63 C64 109.4(5) . . ?
O3 C63 H63A 109.8 . . ?
C64 C63 H63A 109.8 . . ?
O3 C63 H63B 109.8 . . ?
C64 C63 H63B 109.8 . . ?
H63A C63 H63B 108.2 . . ?
O4 C64 C63 109.9(5) . . ?
O4 C64 H64A 109.7 . . ?
C63 C64 H64A 109.7 . . ?
O4 C64 H64B 109.7 . . ?
C63 C64 H64B 109.7 . . ?
H64A C64 H64B 108.2 . . ?
O4 C65 C70 117.0(5) . . ?
O4 C65 C66 124.1(5) . . ?
C70 C65 C66 118.8(5) . . ?
C67 C66 C65 118.8(5) . . ?
C67 C66 H66 120.6 . . ?
C65 C66 H66 120.6 . . ?
C68 C67 C66 123.6(5) . . ?
C68 C67 H67 118.2 . . ?
C66 C67 H67 118.2 . . ?
C67 C68 C69 116.3(5) . . ?
C67 C68 C15 118.8(5) . . ?
C69 C68 C15 124.8(5) . . ?
C70 C69 C68 121.5(5) . . ?
C70 C69 H69 119.3 . . ?
C68 C69 H69 119.3 . . ?
C69 C70 C65 120.9(5) . . ?
C69 C70 H70 119.5 . . ?
C65 C70 H70 119.5 . . ?
O5 C71 H71A 109.5 . . ?
O5 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
O5 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O6 C72 H72A 109.5 . . ?
O6 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
O6 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C4 N1 C1 110.4(5) . . ?
C4 N1 Cs1 87.4(3) . . ?
C1 N1 Cs1 80.2(3) . . ?
C4 N1 H1 124.8 . . ?
C1 N1 H1 124.8 . . ?
Cs1 N1 H1 100.9 . . ?
C9 N2 C6 109.2(5) . . ?
C9 N2 Cs1 83.9(3) . . ?
C6 N2 Cs1 94.1(3) . . ?
C9 N2 H2A 125.4 . . ?
C6 N2 H2A 125.4 . . ?
Cs1 N2 H2A 91.7 . . ?
C11 N3 C14 109.9(4) . . ?
C11 N3 Cs1 82.0(3) . . ?
C14 N3 Cs1 88.5(3) . . ?
C11 N3 H3A 125.1 . . ?
C14 N3 H3A 125.1 . . ?
Cs1 N3 H3A 98.3 . . ?
C19 N4 C16 109.6(5) . . ?
C19 N4 Cs1 82.7(3) . . ?
C16 N4 Cs1 86.6(3) . . ?
C19 N4 H4 125.2 . . ?
C16 N4 H4 125.2 . . ?
Cs1 N4 H4 99.3 . . ?
C30 O1 C33 116.2(4) . . ?
C35 O2 C34 110.8(4) . . ?
C50 O3 C63 111.8(4) . . ?
C65 O4 C64 116.9(4) . . ?
C43 O5 C71 112.9(6) . . ?
C57 O6 C72 113.9(5) . . ?
N3 Cs1 N4 63.27(11) . . ?
N3 Cs1 N2 57.10(11) . . ?
N4 Cs1 N2 89.93(11) . . ?
N3 Cs1 C11 23.25(12) . . ?
N4 Cs1 C11 86.45(12) . . ?
N2 Cs1 C11 54.59(12) . . ?
N3 Cs1 N1 89.74(11) . . ?
N4 Cs1 N1 57.63(12) . . ?
N2 Cs1 N1 61.51(11) . . ?
C11 Cs1 N1 104.93(12) . . ?
N3 Cs1 C38 137.62(13) . 1_655 ?
N4 Cs1 C38 148.12(14) . 1_655 ?
N2 Cs1 C38 88.23(13) . 1_655 ?
C11 Cs1 C38 117.56(14) . 1_655 ?
N1 Cs1 C38 94.11(13) . 1_655 ?
N3 Cs1 C19 86.44(12) . . ?
N4 Cs1 C19 23.22(12) . . ?
N2 Cs1 C19 105.00(13) . . ?
C11 Cs1 C19 109.55(13) . . ?
N1 Cs1 C19 54.90(13) . . ?
C38 Cs1 C19 129.22(15) 1_655 . ?
N3 Cs1 C1 105.46(12) . . ?
N4 Cs1 C1 55.02(13) . . ?
N2 Cs1 C1 84.38(12) . . ?
C11 Cs1 C1 124.71(13) . . ?
N1 Cs1 C1 22.98(12) . . ?
C38 Cs1 C1 93.14(15) 1_655 . ?
C19 Cs1 C1 42.03(14) . . ?
N3 Cs1 C53 92.97(13) . 1_655 ?
N4 Cs1 C53 93.27(14) . 1_655 ?
N2 Cs1 C53 144.14(13) . 1_655 ?
C11 Cs1 C53 89.95(14) . 1_655 ?
N1 Cs1 C53 145.41(14) . 1_655 ?
C38 Cs1 C53 106.55(15) 1_655 1_655 ?
C19 Cs1 C53 90.84(15) . 1_655 ?
C1 Cs1 C53 125.86(15) . 1_655 ?
N3 Cs1 C9 55.02(12) . . ?
N4 Cs1 C9 105.66(12) . . ?
N2 Cs1 C9 22.63(12) . . ?
C11 Cs1 C9 42.25(13) . . ?
N1 Cs1 C9 83.98(12) . . ?
C38 Cs1 C9 83.42(14) 1_655 . ?
C19 Cs1 C9 124.68(13) . . ?
C1 Cs1 C9 106.69(13) . . ?
C53 Cs1 C9 125.01(15) 1_655 . ?
N3 Cs1 C16 56.25(11) . . ?
N4 Cs1 C16 22.75(12) . . ?
N2 Cs1 C16 100.59(12) . . ?
C11 Cs1 C16 76.93(13) . . ?
N1 Cs1 C16 80.28(12) . . ?
C38 Cs1 C16 165.48(14) 1_655 . ?
C19 Cs1 C16 37.36(13) . . ?
C1 Cs1 C16 76.45(14) . . ?
C53 Cs1 C16 72.83(14) 1_655 . ?
C9 Cs1 C16 109.07(13) . . ?
N3 Cs1 C14 22.65(11) . . ?
N4 Cs1 C14 55.84(12) . . ?
N2 Cs1 C14 79.64(12) . . ?
C11 Cs1 C14 37.33(13) . . ?
N1 Cs1 C14 100.21(12) . . ?
C38 Cs1 C14 153.77(14) 1_655 . ?
C19 Cs1 C14 76.70(13) . . ?
C1 Cs1 C14 108.53(13) . . ?
C53 Cs1 C14 72.92(14) 1_655 . ?
C9 Cs1 C14 76.44(13) . . ?
C16 Cs1 C14 40.61(12) . . ?
C2A O1A H1A 109.5 . . ?
O1A C2A H2A1 109.5 . . ?
O1A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
O1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 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
N1 C1 C2 C3 1.5(7) . . . . ?
C20 C1 C2 C3 -179.8(6) . . . . ?
Cs1 C1 C2 C3 76.5(4) . . . . ?
N1 C1 C2 Cs1 -75.0(4) . . . . ?
C20 C1 C2 Cs1 103.7(7) . . . . ?
C1 C2 C3 C4 -0.7(7) . . . . ?
Cs1 C2 C3 C4 67.9(4) . . . . ?
C1 C2 C3 Cs1 -68.6(4) . . . . ?
C2 C3 C4 N1 -0.3(7) . . . . ?
Cs1 C3 C4 N1 67.7(4) . . . . ?
C2 C3 C4 C5 -177.9(5) . . . . ?
Cs1 C3 C4 C5 -109.9(6) . . . . ?
C2 C3 C4 Cs1 -68.0(4) . . . . ?
N1 C4 C5 C6 -88.7(6) . . . . ?
C3 C4 C5 C6 88.5(7) . . . . ?
Cs1 C4 C5 C6 -9.8(5) . . . . ?
N1 C4 C5 C27 36.4(7) . . . . ?
C3 C4 C5 C27 -146.4(6) . . . . ?
Cs1 C4 C5 C27 115.2(4) . . . . ?
N1 C4 C5 C21 154.3(5) . . . . ?
C3 C4 C5 C21 -28.5(8) . . . . ?
Cs1 C4 C5 C21 -126.9(4) . . . . ?
C4 C5 C6 C7 -94.9(7) . . . . ?
C27 C5 C6 C7 140.9(6) . . . . ?
C21 C5 C6 C7 22.6(8) . . . . ?
C4 C5 C6 N2 77.3(6) . . . . ?
C27 C5 C6 N2 -46.9(7) . . . . ?
C21 C5 C6 N2 -165.2(5) . . . . ?
C4 C5 C6 Cs1 9.2(5) . . . . ?
C27 C5 C6 Cs1 -114.9(4) . . . . ?
C21 C5 C6 Cs1 126.8(4) . . . . ?
N2 C6 C7 C8 0.8(6) . . . . ?
C5 C6 C7 C8 173.8(5) . . . . ?
Cs1 C6 C7 C8 64.5(4) . . . . ?
C6 C7 C8 C9 0.1(6) . . . . ?
C7 C8 C9 N2 -0.9(6) . . . . ?
C7 C8 C9 C10 176.1(5) . . . . ?
C7 C8 C9 Cs1 -75.4(4) . . . . ?
C8 C9 C10 C23 -118.3(7) . . . . ?
N2 C9 C10 C23 58.3(7) . . . . ?
Cs1 C9 C10 C23 135.2(5) . . . . ?
C8 C9 C10 C11 118.2(6) . . . . ?
N2 C9 C10 C11 -65.2(7) . . . . ?
Cs1 C9 C10 C11 11.7(5) . . . . ?
C8 C9 C10 C22 -0.3(8) . . . . ?
N2 C9 C10 C22 176.4(5) . . . . ?
Cs1 C9 C10 C22 -106.7(4) . . . . ?
C23 C10 C11 C12 122.6(7) . . . . ?
C9 C10 C11 C12 -113.4(7) . . . . ?
C22 C10 C11 C12 5.3(9) . . . . ?
C23 C10 C11 N3 -55.1(7) . . . . ?
C9 C10 C11 N3 68.9(7) . . . . ?
C22 C10 C11 N3 -172.4(5) . . . . ?
C23 C10 C11 Cs1 -136.3(5) . . . . ?
C9 C10 C11 Cs1 -12.3(5) . . . . ?
C22 C10 C11 Cs1 106.3(5) . . . . ?
N3 C11 C12 C13 1.3(6) . . . . ?
C10 C11 C12 C13 -176.7(6) . . . . ?
Cs1 C11 C12 C13 74.9(4) . . . . ?
N3 C11 C12 Cs1 -73.6(4) . . . . ?
C10 C11 C12 Cs1 108.4(6) . . . . ?
C11 C12 C13 C14 -0.7(7) . . . . ?
Cs1 C12 C13 C14 64.8(4) . . . . ?
C11 C12 C13 Cs1 -65.5(4) . . . . ?
C12 C13 C14 N3 -0.3(6) . . . . ?
Cs1 C13 C14 N3 66.8(3) . . . . ?
C12 C13 C14 C15 -173.6(5) . . . . ?
Cs1 C13 C14 C15 -106.5(6) . . . . ?
C12 C13 C14 Cs1 -67.1(4) . . . . ?
C13 C14 C15 C24 -24.9(8) . . . . ?
N3 C14 C15 C24 162.8(5) . . . . ?
Cs1 C14 C15 C24 -122.9(4) . . . . ?
C13 C14 C15 C16 92.0(7) . . . . ?
N3 C14 C15 C16 -80.3(6) . . . . ?
Cs1 C14 C15 C16 -6.1(5) . . . . ?
C13 C14 C15 C68 -143.9(6) . . . . ?
N3 C14 C15 C68 43.8(7) . . . . ?
Cs1 C14 C15 C68 118.0(4) . . . . ?
C14 C15 C16 C17 -93.0(7) . . . . ?
C24 C15 C16 C17 23.6(8) . . . . ?
C68 C15 C16 C17 139.6(6) . . . . ?
C14 C15 C16 N4 82.9(6) . . . . ?
C24 C15 C16 N4 -160.6(5) . . . . ?
C68 C15 C16 N4 -44.6(7) . . . . ?
C14 C15 C16 Cs1 6.2(5) . . . . ?
C24 C15 C16 Cs1 122.7(4) . . . . ?
C68 C15 C16 Cs1 -121.3(4) . . . . ?
N4 C16 C17 C18 -0.2(7) . . . . ?
C15 C16 C17 C18 176.1(6) . . . . ?
Cs1 C16 C17 C18 68.4(5) . . . . ?
N4 C16 C17 Cs1 -68.6(4) . . . . ?
C15 C16 C17 Cs1 107.7(6) . . . . ?
C16 C17 C18 C19 1.2(7) . . . . ?
Cs1 C17 C18 C19 66.8(4) . . . . ?
C16 C17 C18 Cs1 -65.5(4) . . . . ?
C17 C18 C19 N4 -1.8(7) . . . . ?
Cs1 C18 C19 N4 72.4(4) . . . . ?
C17 C18 C19 C20 -179.5(6) . . . . ?
Cs1 C18 C19 C20 -105.3(7) . . . . ?
C17 C18 C19 Cs1 -74.2(5) . . . . ?
C2 C1 C20 C19 -105.9(7) . . . . ?
N1 C1 C20 C19 72.6(7) . . . . ?
Cs1 C1 C20 C19 -9.8(5) . . . . ?
C2 C1 C20 C26 130.8(7) . . . . ?
N1 C1 C20 C26 -50.6(7) . . . . ?
Cs1 C1 C20 C26 -133.0(4) . . . . ?
C2 C1 C20 C25 12.0(9) . . . . ?
N1 C1 C20 C25 -169.4(6) . . . . ?
Cs1 C1 C20 C25 108.2(5) . . . . ?
C18 C19 C20 C1 107.9(7) . . . . ?
N4 C19 C20 C1 -69.5(7) . . . . ?
Cs1 C19 C20 C1 9.9(5) . . . . ?
C18 C19 C20 C26 -128.6(7) . . . . ?
N4 C19 C20 C26 53.9(8) . . . . ?
Cs1 C19 C20 C26 133.3(4) . . . . ?
C18 C19 C20 C25 -10.6(9) . . . . ?
N4 C19 C20 C25 171.9(6) . . . . ?
Cs1 C19 C20 C25 -108.7(5) . . . . ?
C4 C5 C27 C32 40.7(7) . . . . ?
C6 C5 C27 C32 162.7(5) . . . . ?
C21 C5 C27 C32 -78.3(7) . . . . ?
C4 C5 C27 C28 -144.4(5) . . . . ?
C6 C5 C27 C28 -22.4(7) . . . . ?
C21 C5 C27 C28 96.5(6) . . . . ?
C32 C27 C28 C29 -1.4(8) . . . . ?
C5 C27 C28 C29 -176.3(5) . . . . ?
C27 C28 C29 C30 0.1(9) . . . . ?
C28 C29 C30 C31 1.7(9) . . . . ?
C28 C29 C30 O1 -177.3(5) . . . . ?
O1 C30 C31 C32 176.7(5) . . . . ?
C29 C30 C31 C32 -2.3(9) . . . . ?
C28 C27 C32 C31 0.8(9) . . . . ?
C5 C27 C32 C31 176.0(5) . . . . ?
C30 C31 C32 C27 1.0(9) . . . . ?
O1 C33 C34 O2 76.8(6) . . . . ?
C40 C35 C36 C37 5.9(8) . . . . ?
O2 C35 C36 C37 -175.5(5) . . . . ?
C40 C35 C36 C41 -172.0(5) . . . . ?
O2 C35 C36 C41 6.6(8) . . . . ?
C35 C36 C37 C38 -1.1(8) . . . . ?
C41 C36 C37 C38 176.8(5) . . . . ?
C36 C37 C38 C39 -2.8(9) . . . . ?
C36 C37 C38 Cs1 -119.8(5) . . . 1_455 ?
C37 C38 C39 C40 2.1(9) . . . . ?
Cs1 C38 C39 C40 123.0(5) 1_455 . . . ?
O2 C35 C40 C39 174.8(5) . . . . ?
C36 C35 C40 C39 -6.6(8) . . . . ?
O2 C35 C40 C62 -5.7(8) . . . . ?
C36 C35 C40 C62 173.0(5) . . . . ?
C38 C39 C40 C35 2.4(8) . . . . ?
C38 C39 C40 C62 -177.1(5) . . . . ?
C37 C36 C41 C42 -59.7(7) . . . . ?
C35 C36 C41 C42 118.1(6) . . . . ?
C36 C41 C42 C43 -70.2(8) . . . . ?
C36 C41 C42 C47 107.2(7) . . . . ?
C47 C42 C43 O5 -176.9(6) . . . . ?
C41 C42 C43 O5 0.7(10) . . . . ?
C47 C42 C43 C44 -4.2(10) . . . . ?
C41 C42 C43 C44 173.3(6) . . . . ?
O5 C43 C44 C45 175.8(6) . . . . ?
C42 C43 C44 C45 3.2(10) . . . . ?
O5 C43 C44 C48 -4.5(10) . . . . ?
C42 C43 C44 C48 -177.0(6) . . . . ?
C43 C44 C45 C46 -1.5(10) . . . . ?
C48 C44 C45 C46 178.8(6) . . . . ?
C44 C45 C46 C47 0.9(11) . . . . ?
C45 C46 C47 C42 -2.0(11) . . . . ?
C43 C42 C47 C46 3.5(10) . . . . ?
C41 C42 C47 C46 -174.0(6) . . . . ?
C45 C44 C48 C49 -108.7(7) . . . . ?
C43 C44 C48 C49 71.6(8) . . . . ?
C44 C48 C49 C54 64.4(8) . . . . ?
C44 C48 C49 C50 -114.5(7) . . . . ?
C54 C49 C50 C51 -4.7(8) . . . . ?
C48 C49 C50 C51 174.2(5) . . . . ?
C54 C49 C50 O3 176.5(5) . . . . ?
C48 C49 C50 O3 -4.6(8) . . . . ?
O3 C50 C51 C52 -176.8(5) . . . . ?
C49 C50 C51 C52 4.4(8) . . . . ?
O3 C50 C51 C55 6.3(8) . . . . ?
C49 C50 C51 C55 -172.5(5) . . . . ?
C50 C51 C52 C53 -0.1(9) . . . . ?
C55 C51 C52 C53 176.9(5) . . . . ?
C51 C52 C53 C54 -3.8(9) . . . . ?
C51 C52 C53 Cs1 -120.1(5) . . . 1_455 ?
C52 C53 C54 C49 3.5(9) . . . . ?
Cs1 C53 C54 C49 117.9(5) 1_455 . . . ?
C50 C49 C54 C53 0.7(9) . . . . ?
C48 C49 C54 C53 -178.2(6) . . . . ?
C50 C51 C55 C56 115.0(6) . . . . ?
C52 C51 C55 C56 -61.8(7) . . . . ?
C51 C55 C56 C57 -72.6(7) . . . . ?
C51 C55 C56 C61 102.0(6) . . . . ?
C61 C56 C57 O6 -177.6(5) . . . . ?
C55 C56 C57 O6 -2.8(8) . . . . ?
C61 C56 C57 C58 -2.4(8) . . . . ?
C55 C56 C57 C58 172.4(5) . . . . ?
O6 C57 C58 C59 177.1(5) . . . . ?
C56 C57 C58 C59 1.8(8) . . . . ?
O6 C57 C58 C62 2.8(8) . . . . ?
C56 C57 C58 C62 -172.4(5) . . . . ?
C57 C58 C59 C60 -0.2(9) . . . . ?
C62 C58 C59 C60 174.0(6) . . . . ?
C58 C59 C60 C61 -0.7(10) . . . . ?
C59 C60 C61 C56 0.1(10) . . . . ?
C57 C56 C61 C60 1.4(9) . . . . ?
C55 C56 C61 C60 -173.3(6) . . . . ?
C59 C58 C62 C40 -104.3(6) . . . . ?
C57 C58 C62 C40 69.8(7) . . . . ?
C35 C40 C62 C58 -115.6(6) . . . . ?
C39 C40 C62 C58 63.9(7) . . . . ?
O3 C63 C64 O4 -70.4(6) . . . . ?
O4 C65 C66 C67 179.5(6) . . . . ?
C70 C65 C66 C67 0.7(9) . . . . ?
C65 C66 C67 C68 -1.2(10) . . . . ?
C66 C67 C68 C69 1.5(9) . . . . ?
C66 C67 C68 C15 -174.9(6) . . . . ?
C14 C15 C68 C67 -168.4(5) . . . . ?
C24 C15 C68 C67 72.0(6) . . . . ?
C16 C15 C68 C67 -45.0(7) . . . . ?
C14 C15 C68 C69 15.5(8) . . . . ?
C24 C15 C68 C69 -104.1(6) . . . . ?
C16 C15 C68 C69 139.0(6) . . . . ?
C67 C68 C69 C70 -1.4(9) . . . . ?
C15 C68 C69 C70 174.7(5) . . . . ?
C68 C69 C70 C65 1.1(9) . . . . ?
O4 C65 C70 C69 -179.6(5) . . . . ?
C66 C65 C70 C69 -0.7(9) . . . . ?
C3 C4 N1 C1 1.3(6) . . . . ?
C5 C4 N1 C1 179.0(5) . . . . ?
Cs1 C4 N1 C1 78.5(4) . . . . ?
C3 C4 N1 Cs1 -77.3(4) . . . . ?
C5 C4 N1 Cs1 100.5(5) . . . . ?
C2 C1 N1 C4 -1.7(6) . . . . ?
C20 C1 N1 C4 179.4(5) . . . . ?
Cs1 C1 N1 C4 -83.5(4) . . . . ?
C2 C1 N1 Cs1 81.8(4) . . . . ?
C20 C1 N1 Cs1 -97.1(5) . . . . ?
C8 C9 N2 C6 1.4(6) . . . . ?
C10 C9 N2 C6 -175.8(5) . . . . ?
Cs1 C9 N2 C6 92.2(4) . . . . ?
C8 C9 N2 Cs1 -90.8(4) . . . . ?
C10 C9 N2 Cs1 92.0(5) . . . . ?
C7 C6 N2 C9 -1.4(6) . . . . ?
C5 C6 N2 C9 -175.1(5) . . . . ?
Cs1 C6 N2 C9 -84.9(4) . . . . ?
C7 C6 N2 Cs1 83.6(4) . . . . ?
C5 C6 N2 Cs1 -90.2(5) . . . . ?
C12 C11 N3 C14 -1.5(6) . . . . ?
C10 C11 N3 C14 176.6(5) . . . . ?
Cs1 C11 N3 C14 -85.5(4) . . . . ?
C12 C11 N3 Cs1 84.0(4) . . . . ?
C10 C11 N3 Cs1 -97.9(5) . . . . ?
C13 C14 N3 C11 1.1(6) . . . . ?
C15 C14 N3 C11 174.8(5) . . . . ?
Cs1 C14 N3 C11 81.0(4) . . . . ?
C13 C14 N3 Cs1 -79.9(4) . . . . ?
C15 C14 N3 Cs1 93.9(5) . . . . ?
C18 C19 N4 C16 1.7(7) . . . . ?
C20 C19 N4 C16 179.6(5) . . . . ?
Cs1 C19 N4 C16 83.8(4) . . . . ?
C18 C19 N4 Cs1 -82.1(4) . . . . ?
C20 C19 N4 Cs1 95.9(5) . . . . ?
C17 C16 N4 C19 -0.9(6) . . . . ?
C15 C16 N4 C19 -177.6(5) . . . . ?
Cs1 C16 N4 C19 -81.1(4) . . . . ?
C17 C16 N4 Cs1 80.2(4) . . . . ?
C15 C16 N4 Cs1 -96.5(5) . . . . ?
C31 C30 O1 C33 10.2(8) . . . . ?
C29 C30 O1 C33 -170.8(5) . . . . ?
C34 C33 O1 C30 175.2(5) . . . . ?
C40 C35 O2 C34 -88.2(6) . . . . ?
C36 C35 O2 C34 93.1(6) . . . . ?
C33 C34 O2 C35 172.6(5) . . . . ?
C51 C50 O3 C63 87.4(6) . . . . ?
C49 C50 O3 C63 -93.7(6) . . . . ?
C64 C63 O3 C50 -173.1(5) . . . . ?
C70 C65 O4 C64 178.1(5) . . . . ?
C66 C65 O4 C64 -0.7(8) . . . . ?
C63 C64 O4 C65 -177.9(5) . . . . ?
C44 C43 O5 C71 94.8(8) . . . . ?
C42 C43 O5 C71 -92.4(8) . . . . ?
C56 C57 O6 C72 -93.3(7) . . . . ?
C58 C57 O6 C72 91.3(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O1A 0.88 2.09 2.959(7) 168 .
N1 H1 F1A 0.88 2.06 2.802(16) 142 .
N2 H2A F1 0.88 1.86 2.716(6) 162 .
N2 H2A F1A 0.88 2.08 2.892(16) 152 .
N3 H3A F1 0.88 1.83 2.687(6) 166 .
N3 H3A F1A 0.88 2.01 2.782(16) 146 .
N4 H4 O1A 0.88 2.08 2.938(7) 166 .
N4 H4 F1A 0.88 1.91 2.692(17) 147 .
O1A H1A F1 0.84 1.64 2.480(7) 174 .

_refine_diff_density_max         1.676
_refine_diff_density_min         -1.723
_refine_diff_density_rms         0.117

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_shelx
_audit_block_doi                 10.5517/cc13dwlz
_database_code_depnum_ccdc_archive 'CCDC 1025281'
_audit_update_record             
;
2014-09-21 deposited with the CCDC.
2014-12-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_CHEMW03_shelx               
;
PROBLEM: WARNING: The ratio of given/expected molecular weight as
RESPONSE: The utility Squeeze as found in Platon98 was used to 
remove the contribution to the scattering by several molecules of 
disordered solvent as mentioned in the cif file.
;
_vrf_PLAT051_shelx               
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 42.50 %
RESPONSE: The utility Squeeze was used to remove disordered solvent.
;
_vrf_PLAT413_shelx               
;
PROBLEM: Short Inter XH3 .. XHn H10C .. H1Y2 .. 1.86 Ang.
RESPONSE: 
;
_vrf_PLAT306_shelx               
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O3W Check
RESPONSE: H atoms could not be located in the difference electron 
density maps.
;
_vrf_PLAT431_shelx               
;
PROBLEM: Short Inter HL..A Contact F1 .. O3W .. 2.62 Ang.
RESPONSE: Likely due to a H-bonding interaction.
;
_vrf_PLAT934_shelx               
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers .... 5 Check
RESPONSE: These reflections are not intense reflection and have 
low Icalc values.  These reflections will not impact a structure 
refined using in excess of 33,000 reflections.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ksk1928
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2 C72 H72 N4 O6, 2 C8 H20 N 1+, 2 F 1-, 3 C H2 Cl2, 3 H2 O'
_chemical_formula_sum            'C163 H193 Cl6 F2 N10 O15'
_chemical_formula_weight         2782.96

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'
N N 0.0311 0.0180 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   17.7069(4)
_cell_length_b                   19.2391(3)
_cell_length_c                   27.8205(6)
_cell_angle_alpha                71.903(2)
_cell_angle_beta                 75.381(2)
_cell_angle_gamma                69.249(2)
_cell_volume                     8315.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    28808
_cell_measurement_theta_min      4.2
_cell_measurement_theta_max      75.4

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_F_000             2962
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.431
_shelx_estimated_absorpt_T_min   0.707
_shelx_estimated_absorpt_T_max   0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent SuperNova, AtlasS2 CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            94769
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.374
_diffrn_reflns_theta_max         75.612
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             33797
_reflns_number_gt                23641
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;



_computing_data_collection       
'CrysAlisPro V 1.171.37.31, Agilent Technologies'
_computing_cell_refinement       
'CrysAlisPro V 1.171.37.31, Agilent Technologies'
_computing_data_reduction        
'CrysAlisPro V 1.171.37.31, Agilent Technologies'

_computing_structure_solution    
;

SUPERFLIP.  Palatinus, L. and Chapuis, G., J. Appl. Cryst. 40, 786-790.
;
_computing_structure_refinement  'Shelxl-2013, Sheldrick, G. M.'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'XL SHELXTL/PC, Siemens Analytical'


# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.005 0.000 0.000 1599 297 ' '
2 0.387 0.441 0.839 26 2 ' '
3 0.613 0.559 0.161 27 3 ' '
_platon_squeeze_details          ?



_refine_special_details          
;
  A large region in the unit cell near an inversion center at 0,0,0 contained 
several molecules of disordered solvent.  The solvent appeared to be 
composed of DCM and water molecules.  Attempts 
to model the disorder were unsatisfactory.  The contributions to the 
scattering factors due to these solvent molecules were removed by use of 
the utility SQUEEZE (Sluis and Spek, 1990) in PLATON98 (Spek, 1998).  
PLATON98 was used as incorporated in WinGX (Farrugia, 1999).

Three of the four methoxyphenyl groups were disordered.  The disorder 
meant that there was a mixture of calix[4]arene molecules with the cone 
and partial cone conformations in the crystal.

The disorder for these groups and for a disordered DCM molecule was 
modeled in essentially the same fashion.  The variable x was assigned 
to the site occupancy factors for the atoms of one conformer, while (1-x) 
was assigned to the site occupancy factors of the atoms of the 
alternate conformer.  The geometry of the two conformers was restrained 
to be equivalent throughout the refinement process.  A common isotropic 
displacement parameter was refined while refining the variable x.  H 
atoms were added in idealized positions for the methyl and aromatic C 
atoms. No hydrogen atoms were calculated for the methylene carbon atoms 
that were attached to these disordered groups.
	The non-H atoms were refined with anisotropic displacement 
parameters that were restrained to be approximately isotropic in the 
final refinement model.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1884P)²+4.1202P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         33797
_refine_ls_number_parameters     1964
_refine_ls_number_restraints     1587
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0914
_refine_ls_wR_factor_ref         0.3199
_refine_ls_wR_factor_gt          0.2854
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1X Cl 0.61136(10) 0.75313(9) 0.45907(5) 0.0849(4) Uani 0.72 1 d D U P A 1
Cl2X Cl 0.55253(11) 0.82004(11) 0.54633(8) 0.1018(5) Uani 0.72 1 d D U P A 1
C1X C 0.5630(11) 0.7323(9) 0.5391(6) 0.196(5) Uiso 0.72 1 d D U P A 1
H1X1 H 0.5099 0.7216 0.5466 0.236 Uiso 0.72 1 calc R U P A 1
H1X2 H 0.6019 0.6905 0.5600 0.236 Uiso 0.72 1 calc R U P A 1
Cl1Y Cl 0.5618(3) 0.7383(3) 0.51617(19) 0.0953(11) Uiso 0.28 1 d D U P B 2
Cl2Y Cl 0.5745(3) 0.8809(2) 0.50502(17) 0.0938(10) Uiso 0.28 1 d D U P B 2
C1Y C 0.6493(11) 0.7955(11) 0.5091(16) 0.196(5) Uiso 0.28 1 d D U P B 2
H1Y1 H 0.6758 0.7791 0.5398 0.236 Uiso 0.28 1 calc R U P B 2
H1Y2 H 0.6907 0.7932 0.4777 0.236 Uiso 0.28 1 calc R U P B 2
F1 F 0.69539(11) 0.68557(10) 0.17279(7) 0.0629(4) Uani 1 1 d . U . . .
F2 F 0.64478(9) 0.64107(9) 0.64248(6) 0.0517(3) Uani 1 1 d . U . . .
O1 O 0.76944(14) 0.36365(13) 0.24498(9) 0.0628(5) Uani 1 1 d . U . . .
O2 O 0.75398(17) 0.27811(13) 0.18363(9) 0.0686(6) Uani 1 1 d . U . . .
O3 O 0.8215(3) 0.45383(16) -0.01340(11) 0.1054(11) Uani 1 1 d . U . . .
O4 O 0.7388(2) 0.60952(17) -0.01657(12) 0.1001(10) Uani 1 1 d . U . . .
O5 O 0.6960(2) 0.38120(16) 0.07635(10) 0.0846(7) Uani 1 1 d . U . . .
N1 N 0.78022(15) 0.70474(14) 0.23468(10) 0.0552(5) Uani 1 1 d . U . . .
H1N H 0.7568 0.6954 0.2140 0.066 Uiso 1 1 calc R U . . .
N2 N 0.59413(16) 0.69769(15) 0.26548(12) 0.0637(7) Uani 1 1 d . U . . .
H2N H 0.6240 0.6869 0.2367 0.076 Uiso 1 1 calc R U . . .
N3 N 0.55461(16) 0.80524(14) 0.15272(12) 0.0629(6) Uani 1 1 d . U . . .
H3N H 0.5972 0.7644 0.1585 0.076 Uiso 1 1 calc R U . . .
N4 N 0.73806(14) 0.81768(13) 0.12352(10) 0.0533(5) Uani 1 1 d . U . . .
H4N H 0.7270 0.7740 0.1380 0.064 Uiso 1 1 calc R U . . .
C1 C 0.83299(17) 0.74849(17) 0.21926(12) 0.0551(6) Uani 1 1 d . U . . .
C2 C 0.8551(2) 0.7496(2) 0.26292(13) 0.0638(7) Uani 1 1 d . U . . .
H2 H 0.8910 0.7755 0.2642 0.077 Uiso 1 1 calc R U . . .
C3 C 0.8154(2) 0.7055(2) 0.30546(14) 0.0686(8) Uani 1 1 d . U . . .
H3 H 0.8197 0.6966 0.3404 0.082 Uiso 1 1 calc R U . . .
C4 C 0.7694(2) 0.67778(17) 0.28711(12) 0.0599(7) Uani 1 1 d . U . . .
C5 C 0.7119(2) 0.63053(19) 0.31508(13) 0.0674(8) Uani 1 1 d . U . . .
C6 C 0.6236(2) 0.67922(19) 0.31044(14) 0.0668(8) Uani 1 1 d . U . . .
C7 C 0.5600(3) 0.7060(2) 0.34613(17) 0.0793(10) Uani 1 1 d . U . . .
H7 H 0.5624 0.7019 0.3807 0.095 Uiso 1 1 calc R U . . .
C8 C 0.4907(2) 0.7405(2) 0.32226(18) 0.0832(12) Uani 1 1 d . U . . .
H8 H 0.4373 0.7640 0.3381 0.100 Uiso 1 1 calc R U . . .
C9 C 0.5122(2) 0.7351(2) 0.27157(16) 0.0715(9) Uani 1 1 d . U . . .
C10 C 0.4620(2) 0.7543(2) 0.23036(18) 0.0768(10) Uani 1 1 d . U . . .
C11 C 0.48003(19) 0.81639(19) 0.18438(17) 0.0703(9) Uani 1 1 d . U . . .
C12 C 0.4314(2) 0.8873(2) 0.1623(2) 0.0822(11) Uani 1 1 d . U . . .
H12 H 0.3764 0.9110 0.1758 0.099 Uiso 1 1 calc R U . . .
C13 C 0.4768(2) 0.9187(2) 0.11655(19) 0.0811(11) Uani 1 1 d . U . . .
H13 H 0.4579 0.9671 0.0937 0.097 Uiso 1 1 calc R U . . .
C14 C 0.5535(2) 0.86670(17) 0.11088(16) 0.0666(8) Uani 1 1 d . U . . .
C15 C 0.6261(2) 0.86917(17) 0.06934(14) 0.0647(8) Uani 1 1 d . U . . .
C16 C 0.6954(2) 0.87691(16) 0.08856(13) 0.0593(7) Uani 1 1 d . U . . .
C17 C 0.7302(2) 0.93470(18) 0.07576(14) 0.0678(8) Uani 1 1 d . U . . .
H17 H 0.7133 0.9831 0.0525 0.081 Uiso 1 1 calc R U . . .
C18 C 0.7965(2) 0.90906(18) 0.10366(14) 0.0658(8) Uani 1 1 d . U . . .
H18 H 0.8317 0.9373 0.1024 0.079 Uiso 1 1 calc R U . . .
C19 C 0.80019(18) 0.83601(17) 0.13272(12) 0.0547(6) Uani 1 1 d . U . . .
C20 C 0.86480(18) 0.77761(18) 0.16378(13) 0.0589(7) Uani 1 1 d . U . . .
C21 C 0.9320(2) 0.8128(3) 0.16008(16) 0.0772(10) Uani 1 1 d . U . . .
H21A H 0.9082 0.8585 0.1738 0.116 Uiso 1 1 calc R U . . .
H21B H 0.9567 0.8271 0.1241 0.116 Uiso 1 1 calc R U . . .
H21C H 0.9741 0.7752 0.1799 0.116 Uiso 1 1 calc R U . . .
C22 C 0.9029(2) 0.7091(2) 0.13831(14) 0.0688(8) Uani 1 1 d . U . . .
H22A H 0.9470 0.6709 0.1562 0.103 Uiso 1 1 calc R U . . .
H22B H 0.9250 0.7273 0.1023 0.103 Uiso 1 1 calc R U . . .
H22C H 0.8608 0.6858 0.1403 0.103 Uiso 1 1 calc R U . . .
C23 C 0.7221(3) 0.6016(2) 0.37218(15) 0.0857(11) Uani 1 1 d . U . . .
H23A H 0.7110 0.6455 0.3864 0.129 Uiso 1 1 calc R U . . .
H23B H 0.7781 0.5684 0.3752 0.129 Uiso 1 1 calc R U . . .
H23C H 0.6835 0.5726 0.3910 0.129 Uiso 1 1 calc R U . . .
C24 C 0.3701(2) 0.7808(3) 0.2529(2) 0.1022(16) Uani 1 1 d . U . . .
H24A H 0.3581 0.7427 0.2842 0.153 Uiso 1 1 calc R U . . .
H24B H 0.3371 0.7860 0.2277 0.153 Uiso 1 1 calc R U . . .
H24C H 0.3569 0.8303 0.2609 0.153 Uiso 1 1 calc R U . . .
C25 C 0.4780(3) 0.6809(2) 0.2122(2) 0.0867(12) Uani 1 1 d . U . . .
H25A H 0.5341 0.6664 0.1939 0.130 Uiso 1 1 calc R U . . .
H25B H 0.4394 0.6910 0.1892 0.130 Uiso 1 1 calc R U . . .
H25C H 0.4704 0.6390 0.2420 0.130 Uiso 1 1 calc R U . . .
C26 C 0.6013(3) 0.9382(2) 0.02410(17) 0.0809(11) Uani 1 1 d . U . . .
H26A H 0.5587 0.9327 0.0102 0.121 Uiso 1 1 calc R U . . .
H26B H 0.6492 0.9404 -0.0027 0.121 Uiso 1 1 calc R U . . .
H26C H 0.5804 0.9855 0.0359 0.121 Uiso 1 1 calc R U . . .
C27 C 0.7289(2) 0.55924(17) 0.29442(12) 0.0626(7) Uani 1 1 d . U . . .
C28 C 0.79927(18) 0.53013(17) 0.26330(13) 0.0588(7) Uani 1 1 d . U . . .
H28 H 0.8404 0.5552 0.2523 0.071 Uiso 1 1 calc R U . . .
C29 C 0.81158(19) 0.46466(18) 0.24748(13) 0.0614(7) Uani 1 1 d . U . . .
H29 H 0.8611 0.4452 0.2262 0.074 Uiso 1 1 calc R U . . .
C30 C 0.75242(18) 0.42773(17) 0.26254(12) 0.0561(6) Uani 1 1 d . U . . .
C31 C 0.6805(2) 0.4571(2) 0.29239(17) 0.0807(11) Uani 1 1 d . U . . .
H31 H 0.6388 0.4328 0.3024 0.097 Uiso 1 1 calc R U . . .
C32 C 0.6693(3) 0.5223(2) 0.30777(17) 0.0880(13) Uani 1 1 d . U . . .
H32 H 0.6191 0.5425 0.3282 0.106 Uiso 1 1 calc R U . . .
C33 C 0.7062(2) 0.3289(2) 0.25733(14) 0.0702(8) Uani 1 1 d . U . . .
H33A H 0.6584 0.3648 0.2412 0.084 Uiso 1 1 calc R U . . .
H33B H 0.6886 0.3161 0.2949 0.084 Uiso 1 1 calc R U . . .
C34 C 0.7376(3) 0.2575(2) 0.23821(13) 0.0725(9) Uani 1 1 d . U . . .
H34A H 0.7883 0.2235 0.2519 0.087 Uiso 1 1 calc R U . . .
H34B H 0.6964 0.2294 0.2499 0.087 Uiso 1 1 calc R U . . .
C35 C 0.7573(2) 0.22154(19) 0.16097(12) 0.0662(8) Uani 1 1 d . U . . .
C36 C 0.6864(2) 0.2259(2) 0.14613(13) 0.0674(8) Uani 1 1 d . U . . .
C37 C 0.6907(3) 0.1715(2) 0.12124(16) 0.0816(10) Uani 1 1 d . U . . .
H37 H 0.6432 0.1737 0.1102 0.098 Uiso 1 1 calc R U . . .
C38 C 0.7618(4) 0.1154(2) 0.1126(2) 0.0968(14) Uani 1 1 d . U . . .
H38 H 0.7631 0.0780 0.0964 0.116 Uiso 1 1 calc R U . . .
C39 C 0.8328(3) 0.1126(2) 0.12734(19) 0.0922(12) Uani 1 1 d . U . . .
H39 H 0.8824 0.0737 0.1208 0.111 Uiso 1 1 calc R U . . .
C40 C 0.8314(3) 0.1664(2) 0.15155(15) 0.0755(9) Uani 1 1 d . U . . .
C41 C 0.6079(2) 0.2907(3) 0.15189(15) 0.0776(10) Uani 1 1 d . U . . .
H41A H 0.5644 0.2695 0.1748 0.093 Uiso 1 1 calc R U . . .
H41B H 0.6165 0.3261 0.1679 0.093 Uiso 1 1 calc R U . . .
C42 C 0.5806(3) 0.3346(3) 0.10084(17) 0.0830(11) Uani 1 1 d . U . . .
C43 C 0.6278(3) 0.3764(2) 0.06371(15) 0.0830(11) Uani 1 1 d . U . . .
C44 C 0.6099(3) 0.4091(3) 0.01431(17) 0.1010(16) Uani 1 1 d . U . . .
C45 C 0.5403(4) 0.4027(4) 0.0032(2) 0.123(2) Uani 1 1 d . U . . .
H45 H 0.5271 0.4246 -0.0304 0.147 Uiso 1 1 calc R U . . .
C46 C 0.4921(4) 0.3662(4) 0.0391(3) 0.124(2) Uani 1 1 d . U . . .
H46 H 0.4437 0.3646 0.0311 0.149 Uiso 1 1 calc R U . . .
C47 C 0.5116(3) 0.3303(3) 0.0881(2) 0.1036(15) Uani 1 1 d . U . . .
H47 H 0.4778 0.3028 0.1128 0.124 Uiso 1 1 calc R U . . .
C48 C 0.6701(4) 0.4465(3) -0.02654(17) 0.1085(17) Uani 1 1 d . U . . .
H48A H 0.6471 0.4716 -0.0588 0.130 Uiso 1 1 calc R U . . .
H48B H 0.6789 0.4861 -0.0147 0.130 Uiso 1 1 calc R U . . .
C49 C 0.7511(4) 0.3857(3) -0.03613(15) 0.0928(13) Uani 1 1 d . U . . .
C50 C 0.8224(4) 0.3900(2) -0.02690(14) 0.0890(13) Uani 1 1 d . U . . .
C51 C 0.8958(3) 0.3303(2) -0.02874(15) 0.0859(12) Uani 1 1 d . U . . .
C52 C 0.8968(3) 0.2671(3) -0.04339(17) 0.0863(11) Uani 1 1 d . U . . .
H52 H 0.9459 0.2259 -0.0453 0.104 Uiso 1 1 calc R U . . .
C53 C 0.8282(3) 0.2635(3) -0.05502(18) 0.0967(14) Uani 1 1 d . U . . .
H53 H 0.8303 0.2207 -0.0661 0.116 Uiso 1 1 calc R U . . .
C54 C 0.7550(4) 0.3222(3) -0.05082(18) 0.0984(14) Uani 1 1 d . U . . .
H54 H 0.7072 0.3185 -0.0582 0.118 Uiso 1 1 calc R U . . .
C55 C 0.9711(3) 0.3318(3) -0.01265(18) 0.0951(13) Uani 1 1 d . U . . .
C56 C 0.9940(4) 0.2608(4) 0.0279(2) 0.0801(13) Uani 0.66 1 d D U P C 1
C57 C 0.9498(8) 0.2482(8) 0.0767(3) 0.0814(17) Uani 0.66 1 d D U P C 1
C58 C 0.9664(4) 0.1802(4) 0.1125(3) 0.0845(14) Uani 0.66 1 d D U P C 1
C59 C 1.0373(4) 0.1227(5) 0.1001(3) 0.0982(18) Uani 0.66 1 d D U P C 1
H59 H 1.0517 0.0751 0.1246 0.118 Uiso 0.66 1 calc R U P C 1
C60 C 1.0844(6) 0.1328(7) 0.0556(4) 0.104(2) Uani 0.66 1 d D U P C 1
H60 H 1.1331 0.0932 0.0487 0.124 Uiso 0.66 1 calc R U P C 1
C61 C 1.0635(4) 0.2026(4) 0.0172(3) 0.0934(17) Uani 0.66 1 d D U P C 1
H61 H 1.0972 0.2089 -0.0153 0.112 Uiso 0.66 1 calc R U P C 1
C64 C 0.8911(6) 0.3581(6) 0.1115(4) 0.119(3) Uani 0.66 1 d D U P C 1
H64A H 0.9073 0.3305 0.1452 0.179 Uiso 0.66 1 calc R U P C 1
H64B H 0.8400 0.3996 0.1155 0.179 Uiso 0.66 1 calc R U P C 1
H64C H 0.9341 0.3798 0.0895 0.179 Uiso 0.66 1 calc R U P C 1
O6 O 0.8793(3) 0.3062(2) 0.08850(17) 0.0836(10) Uani 0.66 1 d D U P C 1
C56A C 0.9717(8) 0.3183(6) 0.0450(4) 0.081(2) Uani 0.34 1 d D U P C 2
C57A C 0.9599(17) 0.2515(12) 0.0784(4) 0.078(2) Uani 0.34 1 d D U P C 2
C58A C 0.9388(8) 0.2426(6) 0.1301(4) 0.085(2) Uani 0.34 1 d D U P C 2
C59A C 0.9283(9) 0.3042(7) 0.1498(5) 0.091(3) Uani 0.34 1 d D U P C 2
H59A H 0.9121 0.2996 0.1857 0.109 Uiso 0.34 1 calc R U P C 2
C60A C 0.9405(10) 0.3687(8) 0.1200(5) 0.101(3) Uani 0.34 1 d D U P C 2
H60A H 0.9361 0.4089 0.1345 0.121 Uiso 0.34 1 calc R U P C 2
C61A C 0.9600(9) 0.3782(7) 0.0661(5) 0.094(3) Uani 0.34 1 d D U P C 2
H61A H 0.9650 0.4259 0.0445 0.113 Uiso 0.34 1 calc R U P C 2
C64A C 1.0643(10) 0.1472(15) 0.0494(11) 0.119(6) Uani 0.34 1 d D U P C 2
H64D H 1.0968 0.1829 0.0389 0.178 Uiso 0.34 1 calc R U P C 2
H64E H 1.0751 0.1204 0.0224 0.178 Uiso 0.34 1 calc R U P C 2
H64F H 1.0792 0.1097 0.0812 0.178 Uiso 0.34 1 calc R U P C 2
O6A O 0.9785(5) 0.1891(5) 0.0576(3) 0.0880(17) Uani 0.34 1 d D U P C 2
C62 C 0.9101(3) 0.1680(3) 0.16361(19) 0.0929(12) Uani 1 1 d . U . . .
C63 C 0.6816(5) 0.4472(3) 0.0948(2) 0.123(2) Uani 1 1 d . U . . .
H63A H 0.6518 0.4931 0.0716 0.184 Uiso 1 1 calc R U . . .
H63B H 0.7340 0.4524 0.0962 0.184 Uiso 1 1 calc R U . . .
H63C H 0.6490 0.4413 0.1292 0.184 Uiso 1 1 calc R U . . .
C65 C 0.8312(4) 0.5154(3) -0.05795(18) 0.1114(18) Uani 1 1 d . U . . .
H65A H 0.7891 0.5281 -0.0795 0.134 Uiso 1 1 calc R U . . .
H65B H 0.8858 0.5002 -0.0788 0.134 Uiso 1 1 calc R U . . .
C66 C 0.8218(4) 0.5831(3) -0.0387(2) 0.1096(17) Uani 1 1 d . U . . .
H66A H 0.8578 0.5680 -0.0128 0.131 Uiso 1 1 calc R U . . .
H66B H 0.8370 0.6241 -0.0673 0.131 Uiso 1 1 calc R U . . .
C67 C 0.7160(3) 0.6713(2) 0.00454(16) 0.0833(11) Uani 1 1 d . U . . .
C68 C 0.6371(3) 0.6909(2) 0.03038(18) 0.0847(11) Uani 1 1 d . U . . .
H68 H 0.6024 0.6612 0.0334 0.102 Uiso 1 1 calc R U . . .
C69 C 0.6078(3) 0.7529(2) 0.05193(18) 0.0794(10) Uani 1 1 d . U . . .
H69 H 0.5530 0.7660 0.0693 0.095 Uiso 1 1 calc R U . . .
C70 C 0.6582(2) 0.79676(18) 0.04841(14) 0.0652(8) Uani 1 1 d . U . . .
C71 C 0.7377(3) 0.7752(2) 0.02344(15) 0.0736(9) Uani 1 1 d . U . . .
H71 H 0.7730 0.8038 0.0213 0.088 Uiso 1 1 calc R U . . .
C72 C 0.7679(3) 0.7131(2) 0.00131(16) 0.0810(10) Uani 1 1 d . U . . .
H72 H 0.8229 0.6995 -0.0157 0.097 Uiso 1 1 calc R U . . .
N5 N 0.59289(17) 0.95350(16) 0.24885(13) 0.0706(7) Uani 1 1 d . U . . .
C73 C 0.5924(2) 0.9520(2) 0.19489(16) 0.0736(9) Uani 1 1 d . U . . .
H73A H 0.6491 0.9280 0.1796 0.088 Uiso 1 1 calc R U . . .
H73B H 0.5593 0.9189 0.1967 0.088 Uiso 1 1 calc R U . . .
C74 C 0.5593(3) 1.0290(2) 0.1599(2) 0.0934(13) Uani 1 1 d . U . . .
H74A H 0.5019 1.0519 0.1733 0.140 Uiso 1 1 calc R U . . .
H74B H 0.5633 1.0227 0.1256 0.140 Uiso 1 1 calc R U . . .
H74C H 0.5912 1.0626 0.1579 0.140 Uiso 1 1 calc R U . . .
C75 C 0.5081(2) 0.9919(2) 0.2749(2) 0.0846(11) Uani 1 1 d . U . . .
H75A H 0.5115 0.9881 0.3107 0.102 Uiso 1 1 calc R U . . .
H75B H 0.4919 1.0470 0.2573 0.102 Uiso 1 1 calc R U . . .
C76 C 0.4416(2) 0.9587(2) 0.2758(2) 0.0935(14) Uani 1 1 d . U . . .
H76A H 0.4368 0.9630 0.2406 0.140 Uiso 1 1 calc R U . . .
H76B H 0.3894 0.9871 0.2928 0.140 Uiso 1 1 calc R U . . .
H76C H 0.4557 0.9046 0.2945 0.140 Uiso 1 1 calc R U . . .
C77 C 0.6474(2) 1.0002(2) 0.24832(18) 0.0765(10) Uani 1 1 d . U . . .
H77A H 0.6273 1.0524 0.2266 0.092 Uiso 1 1 calc R U . . .
H77B H 0.6415 1.0051 0.2836 0.092 Uiso 1 1 calc R U . . .
C78 C 0.7371(2) 0.9674(3) 0.22915(19) 0.0837(11) Uani 1 1 d . U . . .
H78A H 0.7596 0.9186 0.2529 0.126 Uiso 1 1 calc R U . . .
H78B H 0.7662 1.0034 0.2269 0.126 Uiso 1 1 calc R U . . .
H78C H 0.7437 0.9590 0.1952 0.126 Uiso 1 1 calc R U . . .
C79 C 0.6252(2) 0.8705(2) 0.27829(16) 0.0740(9) Uani 1 1 d . U . . .
H79A H 0.5882 0.8422 0.2782 0.089 Uiso 1 1 calc R U . . .
H79B H 0.6797 0.8470 0.2600 0.089 Uiso 1 1 calc R U . . .
C80 C 0.6327(3) 0.8606(3) 0.33267(18) 0.0931(13) Uani 1 1 d . U . . .
H80A H 0.6659 0.8915 0.3335 0.140 Uiso 1 1 calc R U . . .
H80B H 0.6590 0.8065 0.3477 0.140 Uiso 1 1 calc R U . . .
H80C H 0.5781 0.8774 0.3524 0.140 Uiso 1 1 calc R U . . .
O4W O 0.9611(2) 0.5096(3) 0.13601(17) 0.1270(13) Uani 1 1 d . U . . .
O3W O 0.7902(3) 0.5800(3) 0.12480(17) 0.153(2) Uani 1 1 d . U . . .
O7 O 0.46238(15) 0.5783(2) 0.52737(9) 0.0875(9) Uani 1 1 d . U . . .
O8 O 0.33464(15) 0.71478(16) 0.48691(10) 0.0724(6) Uani 1 1 d . U . . .
O9 O 0.27883(18) 0.96698(12) 0.56112(11) 0.0796(7) Uani 1 1 d . U . . .
O10 O 0.38457(18) 0.9392(2) 0.63552(14) 0.1032(11) Uani 1 1 d . U . . .
O11 O 0.2468(2) 0.80828(19) 0.57593(14) 0.0499(8) Uani 0.53 1 d D U P D 1
N6 N 0.75556(14) 0.71360(14) 0.63702(11) 0.0553(6) Uani 1 1 d . U . . .
H6N H 0.7144 0.7006 0.6340 0.066 Uiso 1 1 calc R U . . .
N7 N 0.79101(14) 0.56125(14) 0.59414(10) 0.0536(5) Uani 1 1 d . U . . .
H7N H 0.7427 0.5878 0.6072 0.064 Uiso 1 1 calc R U . . .
N8 N 0.68324(13) 0.48882(12) 0.69727(9) 0.0468(5) Uani 1 1 d . U . . .
H8N H 0.6661 0.5368 0.6799 0.056 Uiso 1 1 calc R U . . .
N9 N 0.65055(14) 0.63700(12) 0.74113(10) 0.0505(5) Uani 1 1 d . U . . .
H9N H 0.6446 0.6394 0.7101 0.061 Uiso 1 1 calc R U . . .
C14T C 0.1776(4) 0.8956(2) 0.64546(15) 0.1094(17) Uani 1 1 d D U . . .
C81 C 0.75533(18) 0.74570(16) 0.67476(13) 0.0565(7) Uani 1 1 d . U . . .
C82 C 0.8311(2) 0.7567(2) 0.66619(16) 0.0710(9) Uani 1 1 d . U . . .
H82 H 0.8490 0.7777 0.6864 0.085 Uiso 1 1 calc R U . . .
C83 C 0.8768(2) 0.7313(2) 0.62242(17) 0.0738(9) Uani 1 1 d . U . . .
H83 H 0.9311 0.7323 0.6077 0.089 Uiso 1 1 calc R U . . .
C84 C 0.82935(18) 0.70458(18) 0.60449(15) 0.0623(8) Uani 1 1 d . U . . .
C85 C 0.84478(19) 0.6757(2) 0.55704(15) 0.0678(8) Uani 1 1 d . U . . .
C86 C 0.85478(18) 0.5905(2) 0.56951(14) 0.0646(8) Uani 1 1 d . U . . .
C87 C 0.9192(2) 0.5311(2) 0.55566(17) 0.0774(10) Uani 1 1 d . U . . .
H87 H 0.9719 0.5340 0.5381 0.093 Uiso 1 1 calc R U . . .
C88 C 0.89292(19) 0.4645(2) 0.57231(16) 0.0710(9) Uani 1 1 d . U . . .
H88 H 0.9250 0.4148 0.5681 0.085 Uiso 1 1 calc R U . . .
C89 C 0.81328(17) 0.48479(18) 0.59551(12) 0.0552(6) Uani 1 1 d . U . . .
C90 C 0.75281(17) 0.43874(16) 0.61818(12) 0.0533(6) Uani 1 1 d . U . . .
C91 C 0.73066(16) 0.42849(14) 0.67568(12) 0.0487(6) Uani 1 1 d . U . . .
C92 C 0.74527(18) 0.36422(15) 0.71562(13) 0.0562(7) Uani 1 1 d . U . . .
H92 H 0.7766 0.3138 0.7126 0.067 Uiso 1 1 calc R U . . .
C93 C 0.7056(2) 0.38615(16) 0.76200(13) 0.0588(7) Uani 1 1 d . U . . .
H93 H 0.7060 0.3533 0.7955 0.071 Uiso 1 1 calc R U . . .
C94 C 0.66639(18) 0.46368(15) 0.74964(11) 0.0516(6) Uani 1 1 d . U . . .
C95 C 0.6081(2) 0.51636(17) 0.78281(13) 0.0614(7) Uani 1 1 d . U . . .
C96 C 0.6402(2) 0.57928(16) 0.78356(12) 0.0573(7) Uani 1 1 d . U . . .
C97 C 0.6563(2) 0.59460(19) 0.82420(14) 0.0692(8) Uani 1 1 d . U . . .
H97 H 0.6546 0.5640 0.8584 0.083 Uiso 1 1 calc R U . . .
C98 C 0.6761(2) 0.66539(18) 0.80566(14) 0.0669(8) Uani 1 1 d . U . . .
H98 H 0.6897 0.6903 0.8254 0.080 Uiso 1 1 calc R U . . .
C99 C 0.67165(19) 0.69082(16) 0.75401(12) 0.0555(6) Uani 1 1 d . U . . .
C100 C 0.68201(18) 0.76372(16) 0.71538(13) 0.0548(6) Uani 1 1 d . U . . .
C101 C 0.7740(2) 0.7199(2) 0.52725(15) 0.0749(9) Uani 1 1 d . U . . .
H10A H 0.7234 0.7108 0.5484 0.112 Uiso 1 1 calc R U . . .
H10B H 0.7848 0.7026 0.4959 0.112 Uiso 1 1 calc R U . . .
H10C H 0.7682 0.7748 0.5183 0.112 Uiso 1 1 calc R U . . .
C102 C 0.9238(3) 0.6902(3) 0.5231(2) 0.0926(13) Uani 1 1 d . U . . .
H10D H 0.9210 0.7437 0.5183 0.139 Uiso 1 1 calc R U . . .
H10E H 0.9296 0.6801 0.4898 0.139 Uiso 1 1 calc R U . . .
H10F H 0.9710 0.6562 0.5398 0.139 Uiso 1 1 calc R U . . .
C103 C 0.7916(2) 0.35910(19) 0.60635(16) 0.0689(9) Uani 1 1 d . U . . .
H10G H 0.8409 0.3318 0.6222 0.103 Uiso 1 1 calc R U . . .
H10H H 0.8061 0.3652 0.5692 0.103 Uiso 1 1 calc R U . . .
H10I H 0.7523 0.3297 0.6201 0.103 Uiso 1 1 calc R U . . .
C104 C 0.5932(3) 0.4681(2) 0.83779(15) 0.0911(13) Uani 1 1 d . U . . .
H10J H 0.5693 0.4292 0.8379 0.137 Uiso 1 1 calc R U . . .
H10K H 0.5555 0.5014 0.8596 0.137 Uiso 1 1 calc R U . . .
H10L H 0.6452 0.4429 0.8509 0.137 Uiso 1 1 calc R U . . .
C105 C 0.5268(2) 0.5533(2) 0.76187(17) 0.0737(9) Uani 1 1 d . U . . .
H10M H 0.5361 0.5842 0.7268 0.111 Uiso 1 1 calc R U . . .
H10N H 0.4877 0.5863 0.7835 0.111 Uiso 1 1 calc R U . . .
H10O H 0.5049 0.5132 0.7619 0.111 Uiso 1 1 calc R U . . .
C106 C 0.6944(2) 0.81526(19) 0.74373(16) 0.0701(9) Uani 1 1 d . U . . .
H10P H 0.7418 0.7872 0.7615 0.105 Uiso 1 1 calc R U . . .
H10Q H 0.6454 0.8298 0.7688 0.105 Uiso 1 1 calc R U . . .
H10R H 0.7039 0.8615 0.7190 0.105 Uiso 1 1 calc R U . . .
C107 C 0.67513(17) 0.47858(17) 0.59308(11) 0.0518(6) Uani 1 1 d . U . . .
C108 C 0.67892(18) 0.51992(18) 0.54263(12) 0.0560(6) Uani 1 1 d . U . . .
H108 H 0.7301 0.5255 0.5237 0.067 Uiso 1 1 calc R U . . .
C109 C 0.60970(19) 0.5538(2) 0.51874(12) 0.0617(7) Uani 1 1 d . U . . .
H109 H 0.6139 0.5816 0.4839 0.074 Uiso 1 1 calc R U . . .
C110 C 0.5348(2) 0.5466(2) 0.54623(13) 0.0681(9) Uani 1 1 d . U . . .
C111 C 0.5303(2) 0.5046(3) 0.59670(13) 0.0726(10) Uani 1 1 d . U . . .
H111 H 0.4790 0.4994 0.6157 0.087 Uiso 1 1 calc R U . . .
C112 C 0.59963(19) 0.4698(2) 0.61994(12) 0.0616(7) Uani 1 1 d . U . . .
H112 H 0.5958 0.4400 0.6543 0.074 Uiso 1 1 calc R U . . .
C113 C 0.4648(2) 0.6215(2) 0.47533(13) 0.0708(9) Uani 1 1 d . U . . .
H11A H 0.5006 0.5886 0.4522 0.085 Uiso 1 1 calc R U . . .
H11B H 0.4864 0.6647 0.4701 0.085 Uiso 1 1 calc R U . . .
C114 C 0.3788(2) 0.6512(2) 0.46424(14) 0.0659(8) Uani 1 1 d . U . . .
H11C H 0.3791 0.6678 0.4268 0.079 Uiso 1 1 calc R U . . .
H11D H 0.3520 0.6102 0.4787 0.079 Uiso 1 1 calc R U . . .
C115 C 0.2508(2) 0.7381(2) 0.48524(15) 0.0698(9) Uani 1 1 d . U . . .
C116 C 0.2216(2) 0.7884(2) 0.44211(15) 0.0711(9) Uani 1 1 d . U . . .
C117 C 0.1382(2) 0.8095(3) 0.43969(19) 0.0817(11) Uani 1 1 d . U . . .
H117 H 0.1171 0.8443 0.4101 0.098 Uiso 1 1 calc R U . . .
C118 C 0.0873(3) 0.7796(3) 0.4805(3) 0.0989(15) Uani 1 1 d . U . . .
H118 H 0.0313 0.7916 0.4782 0.119 Uiso 1 1 calc R U . . .
C119 C 0.1162(3) 0.7326(3) 0.5245(2) 0.1001(16) Uani 1 1 d . U . . .
H119 H 0.0792 0.7146 0.5529 0.120 Uiso 1 1 calc R U . . .
C120 C 0.2002(3) 0.7103(2) 0.52833(18) 0.0828(12) Uani 1 1 d . U . . .
C121 C 0.2779(2) 0.8241(3) 0.39776(15) 0.0783(10) Uani 1 1 d . U . . .
C122 C 0.2508(3) 0.8998(3) 0.3900(2) 0.0549(12) Uani 0.53 1 d . U P E 1
C123 C 0.2567(4) 0.9362(8) 0.4240(3) 0.051(3) Uani 0.53 1 d . U P E 1
C124 C 0.2276(3) 1.0140(3) 0.4186(2) 0.0602(13) Uani 0.53 1 d . U P E 1
C125 C 0.1904(4) 1.0586(5) 0.3776(3) 0.075(2) Uani 0.53 1 d . U P E 1
H125 H 0.1695 1.1127 0.3729 0.089 Uiso 0.53 1 calc R U P E 1
C126 C 0.1834(4) 1.0232(5) 0.3421(3) 0.0739(19) Uani 0.53 1 d . U P E 1
H126 H 0.1576 1.0541 0.3132 0.089 Uiso 0.53 1 calc R U P E 1
C127 C 0.2130(3) 0.9448(4) 0.3484(2) 0.0660(15) Uani 0.53 1 d . U P E 1
H127 H 0.2074 0.9220 0.3242 0.079 Uiso 0.53 1 calc R U P E 1
O12 O 0.2947(2) 0.8901(2) 0.46744(15) 0.0552(8) Uani 0.53 1 d . U P E 1
C143 C 0.3803(4) 0.8746(4) 0.4621(4) 0.0783(19) Uani 0.53 1 d . U P E 1
H14A H 0.4082 0.8255 0.4527 0.118 Uiso 0.53 1 calc R U P E 1
H14B H 0.3945 0.8718 0.4946 0.118 Uiso 0.53 1 calc R U P E 1
H14C H 0.3974 0.9155 0.4353 0.118 Uiso 0.53 1 calc R U P E 1
C23A C 0.2602(7) 0.9528(7) 0.4270(3) 0.054(4) Uani 0.47 1 d . U P E 2
C24A C 0.2847(4) 0.9953(3) 0.4489(2) 0.0600(15) Uani 0.47 1 d . U P E 2
C25A C 0.3652(4) 0.9697(4) 0.4548(2) 0.0635(16) Uani 0.47 1 d . U P E 2
H25D H 0.3850 0.9966 0.4698 0.076 Uiso 0.47 1 calc R U P E 2
C26A C 0.4172(5) 0.9066(4) 0.4393(3) 0.0687(18) Uani 0.47 1 d . U P E 2
H26D H 0.4730 0.8904 0.4434 0.082 Uiso 0.47 1 calc R U P E 2
C27A C 0.3910(4) 0.8656(4) 0.4180(2) 0.0611(15) Uani 0.47 1 d . U P E 2
H27A H 0.4285 0.8215 0.4075 0.073 Uiso 0.47 1 calc R U P E 2
C28A C 0.3084(4) 0.8888(4) 0.4115(2) 0.0571(14) Uani 0.47 1 d . U P E 2
O12A O 0.1755(3) 0.9794(2) 0.42012(18) 0.0612(11) Uani 0.47 1 d . U P E 2
C43A C 0.1622(7) 1.0358(6) 0.3718(4) 0.081(3) Uani 0.47 1 d . U P E 2
H43A H 0.1134 1.0787 0.3775 0.122 Uiso 0.47 1 calc R U P E 2
H43B H 0.1544 1.0120 0.3477 0.122 Uiso 0.47 1 calc R U P E 2
H43C H 0.2098 1.0547 0.3575 0.122 Uiso 0.47 1 calc R U P E 2
C128 C 0.2286(2) 1.0558(2) 0.46458(18) 0.0810(11) Uani 1 1 d . U . . .
C129 C 0.1696(2) 1.03220(18) 0.51112(16) 0.0708(9) Uani 1 1 d . U . . .
C130 C 0.1965(3) 0.98618(18) 0.55687(16) 0.0715(9) Uani 1 1 d . U . . .
C131 C 0.1448(3) 0.9544(2) 0.59835(16) 0.0856(12) Uani 1 1 d . U . . .
C132 C 0.0621(4) 0.9748(3) 0.59379(19) 0.0954(14) Uani 1 1 d . U . . .
H132 H 0.0255 0.9546 0.6214 0.114 Uiso 1 1 calc R U . . .
C133 C 0.0335(3) 1.0235(3) 0.55010(19) 0.0875(11) Uani 1 1 d . U . . .
H133 H -0.0231 1.0384 0.5481 0.105 Uiso 1 1 calc R U . . .
C134 C 0.0863(3) 1.0506(2) 0.50932(17) 0.0790(10) Uani 1 1 d . U . . .
H134 H 0.0658 1.0829 0.4789 0.095 Uiso 1 1 calc R U . . .
C136 C 0.1478(3) 0.8234(3) 0.6499(2) 0.0663(15) Uani 0.53 1 d D U P D 1
C137 C 0.1894(3) 0.7791(4) 0.6163(2) 0.0541(17) Uani 0.53 1 d D U P D 1
C138 C 0.1759(3) 0.7168(3) 0.61680(19) 0.0615(14) Uani 0.53 1 d D U P D 1
C139 C 0.1151(4) 0.6918(4) 0.6535(3) 0.0767(19) Uani 0.53 1 d . U P D 1
H139 H 0.1043 0.6464 0.6543 0.092 Uiso 0.53 1 calc R U P D 1
C140 C 0.0715(5) 0.7342(5) 0.6882(3) 0.084(2) Uani 0.53 1 d . U P D 1
H140 H 0.0302 0.7174 0.7135 0.100 Uiso 0.53 1 calc R U P D 1
C141 C 0.0852(4) 0.8006(5) 0.6878(3) 0.0783(19) Uani 0.53 1 d . U P D 1
H141 H 0.0539 0.8299 0.7119 0.094 Uiso 0.53 1 calc R U P D 1
C144 C 0.3289(3) 0.7809(4) 0.5851(3) 0.0622(14) Uani 0.53 1 d D U P D 1
H14D H 0.3326 0.8005 0.6127 0.093 Uiso 0.53 1 calc R U P D 1
H14E H 0.3646 0.7985 0.5539 0.093 Uiso 0.53 1 calc R U P D 1
H14F H 0.3463 0.7247 0.5951 0.093 Uiso 0.53 1 calc R U P D 1
C17A C 0.2270(4) 0.7724(5) 0.61602(16) 0.0579(19) Uani 0.47 1 d D U P D 2
C18A C 0.2547(4) 0.8167(3) 0.63127(14) 0.0594(15) Uani 0.47 1 d D U P D 2
C19A C 0.3378(5) 0.7961(3) 0.63190(18) 0.0614(15) Uani 0.47 1 d . U P D 2
H19A H 0.3583 0.8275 0.6425 0.074 Uiso 0.47 1 calc R U P D 2
C20A C 0.3931(5) 0.7295(4) 0.6172(2) 0.0593(15) Uani 0.47 1 d . U P D 2
C21A C 0.3624(4) 0.6838(3) 0.6022(2) 0.0561(14) Uani 0.47 1 d . U P D 2
H21D H 0.3990 0.6391 0.5920 0.067 Uiso 0.47 1 calc R U P D 2
C22A C 0.2789(4) 0.7021(3) 0.60159(19) 0.0544(13) Uani 0.47 1 d D U P D 2
O11A O 0.1436(4) 0.7869(3) 0.61765(18) 0.0688(14) Uani 0.47 1 d D U P D 2
C44A C 0.1013(5) 0.7520(7) 0.6667(4) 0.089(3) Uani 0.47 1 d D U P D 2
H44A H 0.1219 0.6960 0.6726 0.133 Uiso 0.47 1 calc R U P D 2
H44B H 0.0424 0.7692 0.6659 0.133 Uiso 0.47 1 calc R U P D 2
H44C H 0.1114 0.7673 0.6944 0.133 Uiso 0.47 1 calc R U P D 2
O1Y O 0.4839(4) 0.6851(5) 0.6359(3) 0.120(2) Uani 0.53 1 d . U P F 1
C142 C 0.2304(3) 0.6628(2) 0.57886(16) 0.0967(14) Uani 1 1 d D U . . .
C145 C 0.2968(3) 1.0232(2) 0.5765(2) 0.1052(17) Uani 1 1 d . U . . .
H14G H 0.2588 1.0347 0.6078 0.126 Uiso 1 1 calc R U . . .
H14H H 0.2899 1.0713 0.5490 0.126 Uiso 1 1 calc R U . . .
C146 C 0.3834(3) 0.9923(2) 0.5866(2) 0.0974(14) Uani 1 1 d . U . . .
H14I H 0.4196 0.9664 0.5598 0.117 Uiso 1 1 calc R U . . .
H14K H 0.4031 1.0346 0.5864 0.117 Uiso 1 1 calc R U . . .
C147 C 0.4585(2) 0.8985(2) 0.65148(16) 0.0750(10) Uani 1 1 d . U . . .
C148 C 0.5324(2) 0.9105(2) 0.62646(15) 0.0726(9) Uani 1 1 d . U . . .
H148 H 0.5347 0.9491 0.5954 0.087 Uiso 1 1 calc R U . . .
C149 C 0.6038(2) 0.86583(17) 0.64688(13) 0.0605(7) Uani 1 1 d . U . . .
H149 H 0.6543 0.8746 0.6293 0.073 Uiso 1 1 calc R U . . .
C150 C 0.60318(17) 0.80934(15) 0.69178(12) 0.0526(6) Uani 1 1 d . U . . .
C151 C 0.52799(19) 0.79903(17) 0.71680(14) 0.0609(7) Uani 1 1 d . U . . .
H151 H 0.5255 0.7608 0.7480 0.073 Uiso 1 1 calc R U . . .
C152 C 0.4563(2) 0.8434(2) 0.69718(16) 0.0707(9) Uani 1 1 d . U . . .
H152 H 0.4055 0.8357 0.7152 0.085 Uiso 1 1 calc R U . . .
N10 N 0.92708(18) 0.48391(17) 0.73749(16) 0.0821(10) Uani 1 1 d . U . . .
C153 C 0.8703(3) 0.5627(2) 0.7393(2) 0.0914(13) Uani 1 1 d . U . . .
H15F H 0.8144 0.5592 0.7546 0.110 Uiso 1 1 calc R U . . .
H15G H 0.8685 0.5952 0.7040 0.110 Uiso 1 1 calc R U . . .
C154 C 0.8972(4) 0.6010(3) 0.7712(3) 0.1123(18) Uani 1 1 d . U . . .
H15A H 0.9093 0.5648 0.8039 0.168 Uiso 1 1 calc R U . . .
H15B H 0.8529 0.6468 0.7776 0.168 Uiso 1 1 calc R U . . .
H15C H 0.9462 0.6156 0.7521 0.168 Uiso 1 1 calc R U . . .
C155 C 1.0130(3) 0.4852(3) 0.7147(3) 0.1186(19) Uani 1 1 d . U . . .
H15P H 1.0487 0.4319 0.7166 0.142 Uiso 1 1 calc R U . . .
H15Q H 1.0321 0.5072 0.7356 0.142 Uiso 1 1 calc R U . . .
C156 C 1.0221(3) 0.5309(4) 0.6598(3) 0.131(2) Uani 1 1 d . U . . .
H15H H 1.0097 0.5060 0.6381 0.196 Uiso 1 1 calc R U . . .
H15I H 1.0783 0.5334 0.6484 0.196 Uiso 1 1 calc R U . . .
H15J H 0.9841 0.5829 0.6571 0.196 Uiso 1 1 calc R U . . .
C157 C 0.9306(4) 0.4306(3) 0.7914(3) 0.124(2) Uani 1 1 d . U . . .
H15N H 0.9679 0.3792 0.7884 0.149 Uiso 1 1 calc R U . . .
H15O H 0.9545 0.4503 0.8110 0.149 Uiso 1 1 calc R U . . .
C158 C 0.8487(5) 0.4223(3) 0.8212(2) 0.1196(19) Uani 1 1 d . U . . .
H15K H 0.8113 0.4728 0.8246 0.179 Uiso 1 1 calc R U . . .
H15L H 0.8561 0.3886 0.8554 0.179 Uiso 1 1 calc R U . . .
H15M H 0.8258 0.4002 0.8031 0.179 Uiso 1 1 calc R U . . .
C159 C 0.8938(2) 0.4541(2) 0.7046(2) 0.0879(12) Uani 1 1 d . U . . .
H15D H 0.8370 0.4541 0.7201 0.106 Uiso 1 1 calc R U . . .
H15E H 0.8924 0.4894 0.6701 0.106 Uiso 1 1 calc R U . . .
C160 C 0.9449(3) 0.3730(2) 0.6993(2) 0.0965(14) Uani 1 1 d . U . . .
H16A H 1.0006 0.3731 0.6823 0.145 Uiso 1 1 calc R U . . .
H16B H 0.9200 0.3565 0.6787 0.145 Uiso 1 1 calc R U . . .
H16C H 0.9468 0.3377 0.7333 0.145 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1X C1X 2.139(14) . ?
Cl2X C1X 1.701(15) . ?
C1X H1X1 0.9900 . ?
C1X H1X2 0.9900 . ?
Cl1Y C1Y 2.138(17) . ?
Cl2Y C1Y 1.697(17) . ?
C1Y H1Y1 0.9900 . ?
C1Y H1Y2 0.9900 . ?
O1 C30 1.373(4) . ?
O1 C33 1.420(4) . ?
O2 C35 1.396(4) . ?
O2 C34 1.425(4) . ?
O3 C50 1.385(5) . ?
O3 C65 1.447(5) . ?
O4 C67 1.376(5) . ?
O4 C66 1.416(7) . ?
O5 C43 1.380(6) . ?
O5 C63 1.431(6) . ?
N1 C4 1.376(4) . ?
N1 C1 1.377(4) . ?
N1 H1N 0.8800 . ?
N2 C9 1.365(4) . ?
N2 C6 1.373(5) . ?
N2 H2N 0.8800 . ?
N3 C14 1.376(5) . ?
N3 C11 1.377(5) . ?
N3 H3N 0.8800 . ?
N4 C19 1.369(4) . ?
N4 C16 1.374(4) . ?
N4 H4N 0.8800 . ?
C1 C2 1.375(5) . ?
C1 C20 1.504(5) . ?
C2 C3 1.411(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.377(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.512(5) . ?
C5 C6 1.526(5) . ?
C5 C23 1.546(5) . ?
C5 C27 1.553(5) . ?
C6 C7 1.364(5) . ?
C7 C8 1.396(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.392(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.503(6) . ?
C10 C11 1.510(6) . ?
C10 C24 1.548(5) . ?
C10 C25 1.556(5) . ?
C11 C12 1.375(5) . ?
C12 C13 1.408(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.501(6) . ?
C15 C16 1.524(5) . ?
C15 C26 1.539(5) . ?
C15 C70 1.542(5) . ?
C16 C17 1.368(5) . ?
C17 C18 1.427(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.374(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.517(4) . ?
C20 C21 1.533(5) . ?
C20 C22 1.550(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
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 C28 1.371(4) . ?
C27 C32 1.387(5) . ?
C28 C29 1.389(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.370(5) . ?
C31 C32 1.382(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.497(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.385(5) . ?
C35 C40 1.389(6) . ?
C36 C37 1.395(5) . ?
C36 C41 1.516(6) . ?
C37 C38 1.362(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.397(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.389(6) . ?
C39 H39 0.9500 . ?
C40 C62 1.527(6) . ?
C41 C42 1.509(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C47 1.391(7) . ?
C42 C43 1.392(7) . ?
C43 C44 1.388(6) . ?
C44 C45 1.399(9) . ?
C44 C48 1.539(8) . ?
C45 C46 1.333(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.392(8) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.519(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C54 1.378(7) . ?
C49 C50 1.385(8) . ?
C50 C51 1.399(7) . ?
C51 C52 1.391(6) . ?
C51 C55 1.522(8) . ?
C52 C53 1.362(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.392(7) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.478(8) . ?
C55 C56A 1.547(12) . ?
C56 C61 1.380(9) . ?
C56 C57 1.380(10) . ?
C57 C58 1.364(11) . ?
C57 O6 1.394(18) . ?
C58 C59 1.398(9) . ?
C58 C62 1.520(8) . ?
C59 C60 1.308(13) . ?
C59 H59 0.9500 . ?
C60 C61 1.426(13) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C64 O6 1.438(11) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C56A C61A 1.379(11) . ?
C56A C57A 1.381(12) . ?
C57A C58A 1.362(13) . ?
C57A O6A 1.39(2) . ?
C58A C59A 1.394(11) . ?
C58A C62 1.622(12) . ?
C59A C60A 1.317(14) . ?
C59A H59A 0.9500 . ?
C60A C61A 1.419(14) . ?
C60A H60A 0.9500 . ?
C61A H61A 0.9500 . ?
C64A O6A 1.443(14) . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C65 C66 1.499(7) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.378(7) . ?
C67 C72 1.393(6) . ?
C68 C69 1.379(6) . ?
C68 H68 0.9500 . ?
C69 C70 1.398(5) . ?
C69 H69 0.9500 . ?
C70 C71 1.382(6) . ?
C71 C72 1.389(6) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
N5 C73 1.513(5) . ?
N5 C75 1.524(5) . ?
N5 C79 1.525(5) . ?
N5 C77 1.530(4) . ?
C73 C74 1.505(6) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.519(6) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.509(5) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.499(6) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
O7 C110 1.371(4) . ?
O7 C113 1.427(4) . ?
O8 C115 1.399(4) . ?
O8 C114 1.435(4) . ?
O9 C130 1.398(5) . ?
O9 C145 1.433(4) . ?
O10 C147 1.370(4) . ?
O10 C146 1.425(6) . ?
O11 C144 1.422(6) . ?
O11 C137 1.429(6) . ?
N6 C81 1.372(4) . ?
N6 C84 1.377(4) . ?
N6 H6N 0.8800 . ?
N7 C86 1.371(4) . ?
N7 C89 1.372(4) . ?
N7 H7N 0.8800 . ?
N8 C94 1.375(4) . ?
N8 C91 1.379(3) . ?
N8 H8N 0.8800 . ?
N9 C96 1.371(4) . ?
N9 C99 1.383(4) . ?
N9 H9N 0.8800 . ?
C14T C131 1.528(6) . ?
C14T C136 1.613(6) . ?
C14T C18A 1.718(6) . ?
C81 C82 1.382(4) . ?
C81 C100 1.505(5) . ?
C82 C83 1.403(6) . ?
C82 H82 0.9500 . ?
C83 C84 1.377(5) . ?
C83 H83 0.9500 . ?
C84 C85 1.514(5) . ?
C85 C86 1.520(5) . ?
C85 C101 1.521(6) . ?
C85 C102 1.540(4) . ?
C86 C87 1.372(5) . ?
C87 C88 1.419(5) . ?
C87 H87 0.9500 . ?
C88 C89 1.365(4) . ?
C88 H88 0.9500 . ?
C89 C90 1.521(4) . ?
C90 C91 1.515(4) . ?
C90 C107 1.540(4) . ?
C90 C103 1.543(4) . ?
C91 C92 1.377(4) . ?
C92 C93 1.417(5) . ?
C92 H92 0.9500 . ?
C93 C94 1.376(4) . ?
C93 H93 0.9500 . ?
C94 C95 1.518(4) . ?
C95 C96 1.517(4) . ?
C95 C105 1.535(5) . ?
C95 C104 1.536(5) . ?
C96 C97 1.369(5) . ?
C97 C98 1.433(5) . ?
C97 H97 0.9500 . ?
C98 C99 1.379(5) . ?
C98 H98 0.9500 . ?
C99 C100 1.517(4) . ?
C100 C106 1.543(4) . ?
C100 C150 1.545(4) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C105 H10M 0.9800 . ?
C105 H10N 0.9800 . ?
C105 H10O 0.9800 . ?
C106 H10P 0.9800 . ?
C106 H10Q 0.9800 . ?
C106 H10R 0.9800 . ?
C107 C108 1.380(4) . ?
C107 C112 1.397(4) . ?
C108 C109 1.395(4) . ?
C108 H108 0.9500 . ?
C109 C110 1.384(4) . ?
C109 H109 0.9500 . ?
C110 C111 1.384(5) . ?
C111 C112 1.387(5) . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
C113 C114 1.501(5) . ?
C113 H11A 0.9900 . ?
C113 H11B 0.9900 . ?
C114 H11C 0.9900 . ?
C114 H11D 0.9900 . ?
C115 C116 1.372(6) . ?
C115 C120 1.388(5) . ?
C116 C117 1.399(5) . ?
C116 C121 1.525(5) . ?
C117 C118 1.369(7) . ?
C117 H117 0.9500 . ?
C118 C119 1.371(8) . ?
C118 H118 0.9500 . ?
C119 C120 1.416(7) . ?
C119 H119 0.9500 . ?
C120 C142 1.528(7) . ?
C121 C122 1.325(7) . ?
C121 C28A 1.693(8) . ?
C122 C127 1.376(8) . ?
C122 C123 1.383(15) . ?
C123 C124 1.371(14) . ?
C123 O12 1.421(11) . ?
C124 C125 1.358(10) . ?
C124 C128 1.715(8) . ?
C125 C126 1.415(13) . ?
C125 H125 0.9500 . ?
C126 C127 1.379(11) . ?
C126 H126 0.9500 . ?
C127 H127 0.9500 . ?
O12 C143 1.414(8) . ?
C143 H14A 0.9800 . ?
C143 H14B 0.9800 . ?
C143 H14C 0.9800 . ?
C23A C28A 1.351(16) . ?
C23A C24A 1.387(17) . ?
C23A O12A 1.446(13) . ?
C24A C128 1.344(8) . ?
C24A C25A 1.368(10) . ?
C25A C26A 1.356(12) . ?
C25A H25D 0.9500 . ?
C26A C27A 1.371(12) . ?
C26A H26D 0.9500 . ?
C27A C28A 1.411(9) . ?
C27A H27A 0.9500 . ?
O12A C43A 1.454(10) . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C128 C129 1.504(6) . ?
C129 C130 1.392(5) . ?
C129 C134 1.400(6) . ?
C130 C131 1.403(6) . ?
C131 C132 1.403(7) . ?
C132 C133 1.371(7) . ?
C132 H132 0.9500 . ?
C133 C134 1.370(6) . ?
C133 H133 0.9500 . ?
C134 H134 0.9500 . ?
C136 C137 1.359(10) . ?
C136 C141 1.413(10) . ?
C137 C138 1.299(9) . ?
C138 C139 1.393(9) . ?
C138 C142 1.606(6) . ?
C139 C140 1.365(13) . ?
C139 H139 0.9500 . ?
C140 C141 1.379(13) . ?
C140 H140 0.9500 . ?
C141 H141 0.9500 . ?
C144 H14D 0.9800 . ?
C144 H14E 0.9800 . ?
C144 H14F 0.9800 . ?
C17A C18A 1.331(11) . ?
C17A O11A 1.394(7) . ?
C17A C22A 1.451(11) . ?
C18A C19A 1.386(10) . ?
C19A C20A 1.414(10) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.388(9) . ?
C21A C22A 1.396(9) . ?
C21A H21D 0.9500 . ?
C22A C142 1.656(6) . ?
O11A C44A 1.464(8) . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C145 C146 1.501(6) . ?
C145 H14G 0.9900 . ?
C145 H14H 0.9900 . ?
C146 H14I 0.9900 . ?
C146 H14K 0.9900 . ?
C147 C148 1.380(6) . ?
C147 C152 1.382(6) . ?
C148 C149 1.396(5) . ?
C148 H148 0.9500 . ?
C149 C150 1.378(5) . ?
C149 H149 0.9500 . ?
C150 C151 1.389(4) . ?
C151 C152 1.389(5) . ?
C151 H151 0.9500 . ?
C152 H152 0.9500 . ?
N10 C155 1.499(7) . ?
N10 C153 1.501(5) . ?
N10 C157 1.533(7) . ?
N10 C159 1.533(5) . ?
C153 C154 1.556(6) . ?
C153 H15F 0.9900 . ?
C153 H15G 0.9900 . ?
C154 H15A 0.9800 . ?
C154 H15B 0.9800 . ?
C154 H15C 0.9800 . ?
C155 C156 1.509(9) . ?
C155 H15P 0.9900 . ?
C155 H15Q 0.9900 . ?
C156 H15H 0.9800 . ?
C156 H15I 0.9800 . ?
C156 H15J 0.9800 . ?
C157 C158 1.514(9) . ?
C157 H15N 0.9900 . ?
C157 H15O 0.9900 . ?
C158 H15K 0.9800 . ?
C158 H15L 0.9800 . ?
C158 H15M 0.9800 . ?
C159 C160 1.532(6) . ?
C159 H15D 0.9900 . ?
C159 H15E 0.9900 . ?
C160 H16A 0.9800 . ?
C160 H16B 0.9800 . ?
C160 H16C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2X C1X Cl1X 96.9(7) . . ?
Cl2X C1X H1X1 112.4 . . ?
Cl1X C1X H1X1 112.4 . . ?
Cl2X C1X H1X2 112.4 . . ?
Cl1X C1X H1X2 112.4 . . ?
H1X1 C1X H1X2 109.9 . . ?
Cl2Y C1Y Cl1Y 90.7(8) . . ?
Cl2Y C1Y H1Y1 113.5 . . ?
Cl1Y C1Y H1Y1 113.5 . . ?
Cl2Y C1Y H1Y2 113.5 . . ?
Cl1Y C1Y H1Y2 113.5 . . ?
H1Y1 C1Y H1Y2 110.8 . . ?
C30 O1 C33 116.6(3) . . ?
C35 O2 C34 113.9(2) . . ?
C50 O3 C65 111.7(3) . . ?
C67 O4 C66 117.8(4) . . ?
C43 O5 C63 114.2(4) . . ?
C4 N1 C1 110.2(3) . . ?
C4 N1 H1N 124.9 . . ?
C1 N1 H1N 124.9 . . ?
C9 N2 C6 110.6(3) . . ?
C9 N2 H2N 124.7 . . ?
C6 N2 H2N 124.7 . . ?
C14 N3 C11 110.7(3) . . ?
C14 N3 H3N 124.6 . . ?
C11 N3 H3N 124.6 . . ?
C19 N4 C16 110.7(2) . . ?
C19 N4 H4N 124.7 . . ?
C16 N4 H4N 124.7 . . ?
C2 C1 N1 106.7(3) . . ?
C2 C1 C20 130.4(3) . . ?
N1 C1 C20 122.4(3) . . ?
C1 C2 C3 108.4(3) . . ?
C1 C2 H2 125.8 . . ?
C3 C2 H2 125.8 . . ?
C4 C3 C2 107.4(3) . . ?
C4 C3 H3 126.3 . . ?
C2 C3 H3 126.3 . . ?
N1 C4 C3 107.2(3) . . ?
N1 C4 C5 121.9(3) . . ?
C3 C4 C5 130.7(3) . . ?
C4 C5 C6 110.2(3) . . ?
C4 C5 C23 108.6(3) . . ?
C6 C5 C23 109.5(3) . . ?
C4 C5 C27 113.3(3) . . ?
C6 C5 C27 107.6(3) . . ?
C23 C5 C27 107.6(3) . . ?
C7 C6 N2 107.9(4) . . ?
C7 C6 C5 131.1(4) . . ?
N2 C6 C5 120.8(3) . . ?
C6 C7 C8 107.0(4) . . ?
C6 C7 H7 126.5 . . ?
C8 C7 H7 126.5 . . ?
C9 C8 C7 109.2(3) . . ?
C9 C8 H8 125.4 . . ?
C7 C8 H8 125.4 . . ?
N2 C9 C8 105.4(4) . . ?
N2 C9 C10 122.1(3) . . ?
C8 C9 C10 132.1(3) . . ?
C9 C10 C11 113.8(3) . . ?
C9 C10 C24 109.2(4) . . ?
C11 C10 C24 108.4(4) . . ?
C9 C10 C25 109.0(3) . . ?
C11 C10 C25 108.6(4) . . ?
C24 C10 C25 107.7(3) . . ?
C12 C11 N3 106.3(4) . . ?
C12 C11 C10 131.9(3) . . ?
N3 C11 C10 121.6(3) . . ?
C11 C12 C13 108.5(3) . . ?
C11 C12 H12 125.7 . . ?
C13 C12 H12 125.7 . . ?
C14 C13 C12 107.7(4) . . ?
C14 C13 H13 126.1 . . ?
C12 C13 H13 126.1 . . ?
N3 C14 C13 106.7(4) . . ?
N3 C14 C15 122.2(3) . . ?
C13 C14 C15 131.1(4) . . ?
C14 C15 C16 111.2(3) . . ?
C14 C15 C26 109.6(3) . . ?
C16 C15 C26 108.5(3) . . ?
C14 C15 C70 111.5(3) . . ?
C16 C15 C70 108.9(3) . . ?
C26 C15 C70 107.0(3) . . ?
C17 C16 N4 107.1(3) . . ?
C17 C16 C15 131.7(3) . . ?
N4 C16 C15 121.1(3) . . ?
C16 C17 C18 107.6(3) . . ?
C16 C17 H17 126.2 . . ?
C18 C17 H17 126.2 . . ?
C19 C18 C17 107.5(3) . . ?
C19 C18 H18 126.2 . . ?
C17 C18 H18 126.2 . . ?
N4 C19 C18 107.0(3) . . ?
N4 C19 C20 122.2(3) . . ?
C18 C19 C20 130.2(3) . . ?
C1 C20 C19 114.6(3) . . ?
C1 C20 C21 109.2(3) . . ?
C19 C20 C21 109.1(3) . . ?
C1 C20 C22 108.8(3) . . ?
C19 C20 C22 106.6(3) . . ?
C21 C20 C22 108.3(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C5 C23 H23A 109.5 . . ?
C5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C5 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C10 C24 H24A 109.5 . . ?
C10 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C10 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C10 C25 H25A 109.5 . . ?
C10 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C10 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C15 C26 H26A 109.5 . . ?
C15 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C15 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 117.2(3) . . ?
C28 C27 C5 124.2(3) . . ?
C32 C27 C5 118.6(3) . . ?
C27 C28 C29 121.3(3) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C31 C30 O1 124.0(3) . . ?
C31 C30 C29 119.4(3) . . ?
O1 C30 C29 116.5(3) . . ?
C30 C31 C32 119.5(4) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C31 C32 C27 122.3(3) . . ?
C31 C32 H32 118.9 . . ?
C27 C32 H32 118.9 . . ?
O1 C33 C34 108.9(3) . . ?
O1 C33 H33A 109.9 . . ?
C34 C33 H33A 109.9 . . ?
O1 C33 H33B 109.9 . . ?
C34 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
O2 C34 C33 108.9(3) . . ?
O2 C34 H34A 109.9 . . ?
C33 C34 H34A 109.9 . . ?
O2 C34 H34B 109.9 . . ?
C33 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
C36 C35 C40 122.8(3) . . ?
C36 C35 O2 117.7(3) . . ?
C40 C35 O2 119.4(3) . . ?
C35 C36 C37 117.7(4) . . ?
C35 C36 C41 122.4(3) . . ?
C37 C36 C41 119.7(4) . . ?
C38 C37 C36 121.1(4) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C37 C38 C39 120.2(4) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C40 C39 C38 120.4(4) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C35 C40 C39 117.8(4) . . ?
C35 C40 C62 121.4(4) . . ?
C39 C40 C62 120.7(4) . . ?
C42 C41 C36 111.5(3) . . ?
C42 C41 H41A 109.3 . . ?
C36 C41 H41A 109.3 . . ?
C42 C41 H41B 109.3 . . ?
C36 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?
C47 C42 C43 118.1(5) . . ?
C47 C42 C41 121.6(5) . . ?
C43 C42 C41 120.1(4) . . ?
O5 C43 C44 120.3(5) . . ?
O5 C43 C42 118.3(4) . . ?
C44 C43 C42 121.3(5) . . ?
C43 C44 C45 118.3(6) . . ?
C43 C44 C48 118.7(5) . . ?
C45 C44 C48 122.9(5) . . ?
C46 C45 C44 121.0(5) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C45 C46 C47 121.0(6) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 H46 119.5 . . ?
C42 C47 C46 120.1(6) . . ?
C42 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C49 C48 C44 109.6(4) . . ?
C49 C48 H48A 109.7 . . ?
C44 C48 H48A 109.7 . . ?
C49 C48 H48B 109.7 . . ?
C44 C48 H48B 109.7 . . ?
H48A C48 H48B 108.2 . . ?
C54 C49 C50 118.1(5) . . ?
C54 C49 C48 121.2(6) . . ?
C50 C49 C48 120.6(5) . . ?
C49 C50 O3 119.8(4) . . ?
C49 C50 C51 122.1(4) . . ?
O3 C50 C51 118.0(5) . . ?
C52 C51 C50 117.7(5) . . ?
C52 C51 C55 120.6(5) . . ?
C50 C51 C55 121.6(4) . . ?
C53 C52 C51 120.9(5) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C52 C53 C54 120.4(5) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C49 C54 C53 120.7(6) . . ?
C49 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C56 C55 C51 105.7(4) . . ?
C51 C55 C56A 118.5(6) . . ?
C61 C56 C57 116.8(8) . . ?
C61 C56 C55 119.1(6) . . ?
C57 C56 C55 124.1(8) . . ?
C58 C57 C56 124.1(13) . . ?
C58 C57 O6 117.6(8) . . ?
C56 C57 O6 118.0(8) . . ?
C57 C58 C59 116.9(8) . . ?
C57 C58 C62 121.2(8) . . ?
C59 C58 C62 121.9(6) . . ?
C60 C59 C58 121.6(8) . . ?
C60 C59 H59 119.2 . . ?
C58 C59 H59 119.2 . . ?
C59 C60 C61 120.8(9) . . ?
C59 C60 H60 119.6 . . ?
C61 C60 H60 119.6 . . ?
C56 C61 C60 119.4(7) . . ?
C56 C61 H61 120.3 . . ?
C60 C61 H61 120.3 . . ?
O6 C64 H64A 109.5 . . ?
O6 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
O6 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C57 O6 C64 114.9(7) . . ?
C61A C56A C57A 117.0(11) . . ?
C61A C56A C55 121.3(9) . . ?
C57A C56A C55 119.1(9) . . ?
C58A C57A C56A 123.2(15) . . ?
C58A C57A O6A 119.7(11) . . ?
C56A C57A O6A 116.8(11) . . ?
C57A C58A C59A 118.0(11) . . ?
C57A C58A C62 118.0(9) . . ?
C59A C58A C62 123.0(9) . . ?
C60A C59A C58A 121.5(11) . . ?
C60A C59A H59A 119.2 . . ?
C58A C59A H59A 119.2 . . ?
C59A C60A C61A 119.9(12) . . ?
C59A C60A H60A 120.0 . . ?
C61A C60A H60A 120.0 . . ?
C56A C61A C60A 120.3(10) . . ?
C56A C61A H61A 119.9 . . ?
C60A C61A H61A 119.9 . . ?
O6A C64A H64D 109.5 . . ?
O6A C64A H64E 109.5 . . ?
H64D C64A H64E 109.5 . . ?
O6A C64A H64F 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C57A O6A C64A 115.0(14) . . ?
C58 C62 C40 106.1(4) . . ?
C40 C62 C58A 114.0(6) . . ?
O5 C63 H63A 109.5 . . ?
O5 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
O5 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O3 C65 C66 106.9(4) . . ?
O3 C65 H65A 110.3 . . ?
C66 C65 H65A 110.3 . . ?
O3 C65 H65B 110.3 . . ?
C66 C65 H65B 110.3 . . ?
H65A C65 H65B 108.6 . . ?
O4 C66 C65 107.5(5) . . ?
O4 C66 H66A 110.2 . . ?
C65 C66 H66A 110.2 . . ?
O4 C66 H66B 110.2 . . ?
C65 C66 H66B 110.2 . . ?
H66A C66 H66B 108.5 . . ?
O4 C67 C68 116.6(4) . . ?
O4 C67 C72 123.7(4) . . ?
C68 C67 C72 119.8(4) . . ?
C67 C68 C69 120.9(4) . . ?
C67 C68 H68 119.5 . . ?
C69 C68 H68 119.5 . . ?
C68 C69 C70 120.4(4) . . ?
C68 C69 H69 119.8 . . ?
C70 C69 H69 119.8 . . ?
C71 C70 C69 117.9(3) . . ?
C71 C70 C15 120.2(3) . . ?
C69 C70 C15 121.8(3) . . ?
C70 C71 C72 122.3(4) . . ?
C70 C71 H71 118.8 . . ?
C72 C71 H71 118.8 . . ?
C71 C72 C67 118.6(4) . . ?
C71 C72 H72 120.7 . . ?
C67 C72 H72 120.7 . . ?
C73 N5 C75 112.1(3) . . ?
C73 N5 C79 106.9(3) . . ?
C75 N5 C79 110.7(3) . . ?
C73 N5 C77 110.5(3) . . ?
C75 N5 C77 105.9(3) . . ?
C79 N5 C77 110.7(3) . . ?
C74 C73 N5 115.1(3) . . ?
C74 C73 H73A 108.5 . . ?
N5 C73 H73A 108.5 . . ?
C74 C73 H73B 108.5 . . ?
N5 C73 H73B 108.5 . . ?
H73A C73 H73B 107.5 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 N5 115.1(3) . . ?
C76 C75 H75A 108.5 . . ?
N5 C75 H75A 108.5 . . ?
C76 C75 H75B 108.5 . . ?
N5 C75 H75B 108.5 . . ?
H75A C75 H75B 107.5 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 N5 115.2(3) . . ?
C78 C77 H77A 108.5 . . ?
N5 C77 H77A 108.5 . . ?
C78 C77 H77B 108.5 . . ?
N5 C77 H77B 108.5 . . ?
H77A C77 H77B 107.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 N5 114.6(3) . . ?
C80 C79 H79A 108.6 . . ?
N5 C79 H79A 108.6 . . ?
C80 C79 H79B 108.6 . . ?
N5 C79 H79B 108.6 . . ?
H79A C79 H79B 107.6 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C110 O7 C113 117.3(3) . . ?
C115 O8 C114 112.1(2) . . ?
C130 O9 C145 113.2(3) . . ?
C147 O10 C146 118.5(4) . . ?
C144 O11 C137 115.5(3) . . ?
C81 N6 C84 110.4(2) . . ?
C81 N6 H6N 124.8 . . ?
C84 N6 H6N 124.8 . . ?
C86 N7 C89 110.4(2) . . ?
C86 N7 H7N 124.8 . . ?
C89 N7 H7N 124.8 . . ?
C94 N8 C91 110.6(2) . . ?
C94 N8 H8N 124.7 . . ?
C91 N8 H8N 124.7 . . ?
C96 N9 C99 110.3(3) . . ?
C96 N9 H9N 124.9 . . ?
C99 N9 H9N 124.9 . . ?
C131 C14T C136 103.8(3) . . ?
C131 C14T C18A 113.5(3) . . ?
N6 C81 C82 106.8(3) . . ?
N6 C81 C100 122.4(2) . . ?
C82 C81 C100 130.9(3) . . ?
C81 C82 C83 107.9(3) . . ?
C81 C82 H82 126.0 . . ?
C83 C82 H82 126.0 . . ?
C84 C83 C82 108.2(3) . . ?
C84 C83 H83 125.9 . . ?
C82 C83 H83 125.9 . . ?
N6 C84 C83 106.7(3) . . ?
N6 C84 C85 122.0(3) . . ?
C83 C84 C85 131.2(3) . . ?
C84 C85 C86 112.6(3) . . ?
C84 C85 C101 109.3(3) . . ?
C86 C85 C101 109.1(3) . . ?
C84 C85 C102 108.5(3) . . ?
C86 C85 C102 108.5(3) . . ?
C101 C85 C102 108.7(4) . . ?
C87 C86 N7 106.9(3) . . ?
C87 C86 C85 130.8(3) . . ?
N7 C86 C85 121.9(3) . . ?
C86 C87 C88 107.7(3) . . ?
C86 C87 H87 126.1 . . ?
C88 C87 H87 126.1 . . ?
C89 C88 C87 107.7(3) . . ?
C89 C88 H88 126.1 . . ?
C87 C88 H88 126.1 . . ?
C88 C89 N7 107.2(3) . . ?
C88 C89 C90 131.1(3) . . ?
N7 C89 C90 121.6(2) . . ?
C91 C90 C89 111.1(2) . . ?
C91 C90 C107 110.1(2) . . ?
C89 C90 C107 110.1(2) . . ?
C91 C90 C103 109.0(3) . . ?
C89 C90 C103 109.1(2) . . ?
C107 C90 C103 107.3(2) . . ?
C92 C91 N8 106.4(3) . . ?
C92 C91 C90 131.6(3) . . ?
N8 C91 C90 121.8(2) . . ?
C91 C92 C93 108.3(2) . . ?
C91 C92 H92 125.8 . . ?
C93 C92 H92 125.8 . . ?
C94 C93 C92 107.5(3) . . ?
C94 C93 H93 126.2 . . ?
C92 C93 H93 126.2 . . ?
N8 C94 C93 107.1(3) . . ?
N8 C94 C95 121.9(2) . . ?
C93 C94 C95 130.8(3) . . ?
C96 C95 C94 113.0(3) . . ?
C96 C95 C105 108.8(3) . . ?
C94 C95 C105 108.3(3) . . ?
C96 C95 C104 108.9(3) . . ?
C94 C95 C104 108.6(3) . . ?
C105 C95 C104 109.2(3) . . ?
C97 C96 N9 107.8(3) . . ?
C97 C96 C95 129.3(3) . . ?
N9 C96 C95 122.6(3) . . ?
C96 C97 C98 107.4(3) . . ?
C96 C97 H97 126.3 . . ?
C98 C97 H97 126.3 . . ?
C99 C98 C97 107.7(3) . . ?
C99 C98 H98 126.2 . . ?
C97 C98 H98 126.2 . . ?
C98 C99 N9 106.8(3) . . ?
C98 C99 C100 131.1(3) . . ?
N9 C99 C100 122.1(3) . . ?
C81 C100 C99 110.7(2) . . ?
C81 C100 C106 109.1(3) . . ?
C99 C100 C106 108.6(3) . . ?
C81 C100 C150 111.5(3) . . ?
C99 C100 C150 110.3(2) . . ?
C106 C100 C150 106.5(2) . . ?
C85 C101 H10A 109.5 . . ?
C85 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C85 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C85 C102 H10D 109.5 . . ?
C85 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C85 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C90 C103 H10G 109.5 . . ?
C90 C103 H10H 109.5 . . ?
H10G C103 H10H 109.5 . . ?
C90 C103 H10I 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C95 C104 H10J 109.5 . . ?
C95 C104 H10K 109.5 . . ?
H10J C104 H10K 109.5 . . ?
C95 C104 H10L 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
C95 C105 H10M 109.5 . . ?
C95 C105 H10N 109.5 . . ?
H10M C105 H10N 109.5 . . ?
C95 C105 H10O 109.5 . . ?
H10M C105 H10O 109.5 . . ?
H10N C105 H10O 109.5 . . ?
C100 C106 H10P 109.5 . . ?
C100 C106 H10Q 109.5 . . ?
H10P C106 H10Q 109.5 . . ?
C100 C106 H10R 109.5 . . ?
H10P C106 H10R 109.5 . . ?
H10Q C106 H10R 109.5 . . ?
C108 C107 C112 118.1(3) . . ?
C108 C107 C90 121.1(3) . . ?
C112 C107 C90 120.7(3) . . ?
C107 C108 C109 121.8(3) . . ?
C107 C108 H108 119.1 . . ?
C109 C108 H108 119.1 . . ?
C110 C109 C108 119.5(3) . . ?
C110 C109 H109 120.2 . . ?
C108 C109 H109 120.2 . . ?
O7 C110 C111 115.7(3) . . ?
O7 C110 C109 125.0(3) . . ?
C111 C110 C109 119.4(3) . . ?
C110 C111 C112 120.8(3) . . ?
C110 C111 H111 119.6 . . ?
C112 C111 H111 119.6 . . ?
C111 C112 C107 120.3(3) . . ?
C111 C112 H112 119.8 . . ?
C107 C112 H112 119.8 . . ?
O7 C113 C114 107.2(3) . . ?
O7 C113 H11A 110.3 . . ?
C114 C113 H11A 110.3 . . ?
O7 C113 H11B 110.3 . . ?
C114 C113 H11B 110.3 . . ?
H11A C113 H11B 108.5 . . ?
O8 C114 C113 108.7(3) . . ?
O8 C114 H11C 110.0 . . ?
C113 C114 H11C 110.0 . . ?
O8 C114 H11D 110.0 . . ?
C113 C114 H11D 110.0 . . ?
H11C C114 H11D 108.3 . . ?
C116 C115 C120 122.6(4) . . ?
C116 C115 O8 119.4(3) . . ?
C120 C115 O8 118.0(4) . . ?
C115 C116 C117 119.4(4) . . ?
C115 C116 C121 121.0(3) . . ?
C117 C116 C121 119.6(4) . . ?
C118 C117 C116 119.3(5) . . ?
C118 C117 H117 120.3 . . ?
C116 C117 H117 120.3 . . ?
C117 C118 C119 120.9(4) . . ?
C117 C118 H118 119.6 . . ?
C119 C118 H118 119.6 . . ?
C118 C119 C120 121.2(4) . . ?
C118 C119 H119 119.4 . . ?
C120 C119 H119 119.4 . . ?
C115 C120 C119 116.4(5) . . ?
C115 C120 C142 122.9(4) . . ?
C119 C120 C142 120.6(4) . . ?
C122 C121 C116 109.5(3) . . ?
C116 C121 C28A 113.4(3) . . ?
C121 C122 C127 120.8(6) . . ?
C121 C122 C123 121.6(7) . . ?
C127 C122 C123 117.5(7) . . ?
C124 C123 C122 124.0(8) . . ?
C124 C123 O12 118.0(10) . . ?
C122 C123 O12 118.0(10) . . ?
C125 C124 C123 118.7(8) . . ?
C125 C124 C128 118.8(6) . . ?
C123 C124 C128 122.2(6) . . ?
C124 C125 C126 118.8(7) . . ?
C124 C125 H125 120.6 . . ?
C126 C125 H125 120.6 . . ?
C127 C126 C125 121.4(7) . . ?
C127 C126 H126 119.3 . . ?
C125 C126 H126 119.3 . . ?
C122 C127 C126 119.6(7) . . ?
C122 C127 H127 120.2 . . ?
C126 C127 H127 120.2 . . ?
C143 O12 C123 117.4(5) . . ?
O12 C143 H14A 109.5 . . ?
O12 C143 H14B 109.5 . . ?
H14A C143 H14B 109.5 . . ?
O12 C143 H14C 109.5 . . ?
H14A C143 H14C 109.5 . . ?
H14B C143 H14C 109.5 . . ?
C28A C23A C24A 125.9(10) . . ?
C28A C23A O12A 117.2(11) . . ?
C24A C23A O12A 116.9(11) . . ?
C128 C24A C25A 124.8(6) . . ?
C128 C24A C23A 119.0(8) . . ?
C25A C24A C23A 116.2(8) . . ?
C26A C25A C24A 120.9(7) . . ?
C26A C25A H25D 119.5 . . ?
C24A C25A H25D 119.5 . . ?
C25A C26A C27A 121.5(7) . . ?
C25A C26A H26D 119.3 . . ?
C27A C26A H26D 119.3 . . ?
C26A C27A C28A 120.0(7) . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C23A C28A C27A 115.5(8) . . ?
C23A C28A C121 127.2(7) . . ?
C27A C28A C121 115.9(6) . . ?
C23A O12A C43A 112.0(5) . . ?
O12A C43A H43A 109.5 . . ?
O12A C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
O12A C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C24A C128 C129 112.4(3) . . ?
C129 C128 C124 107.7(3) . . ?
C130 C129 C134 117.0(4) . . ?
C130 C129 C128 121.3(4) . . ?
C134 C129 C128 121.6(4) . . ?
C129 C130 O9 119.4(4) . . ?
C129 C130 C131 122.3(4) . . ?
O9 C130 C131 118.2(4) . . ?
C130 C131 C132 117.6(4) . . ?
C130 C131 C14T 121.7(5) . . ?
C132 C131 C14T 120.6(5) . . ?
C133 C132 C131 121.0(5) . . ?
C133 C132 H132 119.5 . . ?
C131 C132 H132 119.5 . . ?
C134 C133 C132 120.0(5) . . ?
C134 C133 H133 120.0 . . ?
C132 C133 H133 120.0 . . ?
C133 C134 C129 122.0(4) . . ?
C133 C134 H134 119.0 . . ?
C129 C134 H134 119.0 . . ?
C137 C136 C141 118.1(6) . . ?
C137 C136 C14T 116.9(5) . . ?
C141 C136 C14T 124.9(6) . . ?
C138 C137 C136 124.3(6) . . ?
C138 C137 O11 119.6(6) . . ?
C136 C137 O11 115.9(6) . . ?
C137 C138 C139 119.8(6) . . ?
C137 C138 C142 122.9(5) . . ?
C139 C138 C142 117.1(5) . . ?
C140 C139 C138 118.1(7) . . ?
C140 C139 H139 120.9 . . ?
C138 C139 H139 120.9 . . ?
C139 C140 C141 122.4(8) . . ?
C139 C140 H140 118.8 . . ?
C141 C140 H140 118.8 . . ?
C140 C141 C136 117.2(8) . . ?
C140 C141 H141 121.4 . . ?
C136 C141 H141 121.4 . . ?
O11 C144 H14D 109.5 . . ?
O11 C144 H14E 109.5 . . ?
H14D C144 H14E 109.5 . . ?
O11 C144 H14F 109.5 . . ?
H14D C144 H14F 109.5 . . ?
H14E C144 H14F 109.5 . . ?
C18A C17A O11A 121.5(8) . . ?
C18A C17A C22A 123.4(6) . . ?
O11A C17A C22A 114.8(7) . . ?
C17A C18A C19A 118.5(6) . . ?
C17A C18A C14T 111.8(6) . . ?
C19A C18A C14T 129.7(6) . . ?
C18A C19A C20A 121.8(6) . . ?
C18A C19A H19A 119.1 . . ?
C20A C19A H19A 119.1 . . ?
C21A C20A C19A 118.5(7) . . ?
C20A C21A C22A 121.4(6) . . ?
C20A C21A H21D 119.3 . . ?
C22A C21A H21D 119.3 . . ?
C21A C22A C17A 116.3(5) . . ?
C21A C22A C142 129.7(5) . . ?
C17A C22A C142 113.4(5) . . ?
C17A O11A C44A 114.6(5) . . ?
O11A C44A H44A 109.5 . . ?
O11A C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
O11A C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C120 C142 C138 101.3(3) . . ?
C120 C142 C22A 114.9(3) . . ?
O9 C145 C146 108.7(3) . . ?
O9 C145 H14G 109.9 . . ?
C146 C145 H14G 109.9 . . ?
O9 C145 H14H 109.9 . . ?
C146 C145 H14H 109.9 . . ?
H14G C145 H14H 108.3 . . ?
O10 C146 C145 107.7(5) . . ?
O10 C146 H14I 110.2 . . ?
C145 C146 H14I 110.2 . . ?
O10 C146 H14K 110.2 . . ?
C145 C146 H14K 110.2 . . ?
H14I C146 H14K 108.5 . . ?
O10 C147 C148 125.0(4) . . ?
O10 C147 C152 115.7(4) . . ?
C148 C147 C152 119.2(3) . . ?
C147 C148 C149 119.8(4) . . ?
C147 C148 H148 120.1 . . ?
C149 C148 H148 120.1 . . ?
C150 C149 C148 122.0(3) . . ?
C150 C149 H149 119.0 . . ?
C148 C149 H149 119.0 . . ?
C149 C150 C151 117.3(3) . . ?
C149 C150 C100 121.1(3) . . ?
C151 C150 C100 121.4(3) . . ?
C150 C151 C152 121.4(3) . . ?
C150 C151 H151 119.3 . . ?
C152 C151 H151 119.3 . . ?
C147 C152 C151 120.3(3) . . ?
C147 C152 H152 119.9 . . ?
C151 C152 H152 119.9 . . ?
C155 N10 C153 111.7(4) . . ?
C155 N10 C157 106.5(4) . . ?
C153 N10 C157 111.2(4) . . ?
C155 N10 C159 110.3(4) . . ?
C153 N10 C159 106.4(3) . . ?
C157 N10 C159 110.7(4) . . ?
N10 C153 C154 112.3(3) . . ?
N10 C153 H15F 109.1 . . ?
C154 C153 H15F 109.1 . . ?
N10 C153 H15G 109.1 . . ?
C154 C153 H15G 109.1 . . ?
H15F C153 H15G 107.9 . . ?
C153 C154 H15A 109.5 . . ?
C153 C154 H15B 109.5 . . ?
H15A C154 H15B 109.5 . . ?
C153 C154 H15C 109.5 . . ?
H15A C154 H15C 109.5 . . ?
H15B C154 H15C 109.5 . . ?
N10 C155 C156 113.8(4) . . ?
N10 C155 H15P 108.8 . . ?
C156 C155 H15P 108.8 . . ?
N10 C155 H15Q 108.8 . . ?
C156 C155 H15Q 108.8 . . ?
H15P C155 H15Q 107.7 . . ?
C155 C156 H15H 109.5 . . ?
C155 C156 H15I 109.5 . . ?
H15H C156 H15I 109.5 . . ?
C155 C156 H15J 109.5 . . ?
H15H C156 H15J 109.5 . . ?
H15I C156 H15J 109.5 . . ?
C158 C157 N10 114.6(4) . . ?
C158 C157 H15N 108.6 . . ?
N10 C157 H15N 108.6 . . ?
C158 C157 H15O 108.6 . . ?
N10 C157 H15O 108.6 . . ?
H15N C157 H15O 107.6 . . ?
C157 C158 H15K 109.5 . . ?
C157 C158 H15L 109.5 . . ?
H15K C158 H15L 109.5 . . ?
C157 C158 H15M 109.5 . . ?
H15K C158 H15M 109.5 . . ?
H15L C158 H15M 109.5 . . ?
C160 C159 N10 113.1(3) . . ?
C160 C159 H15D 109.0 . . ?
N10 C159 H15D 109.0 . . ?
C160 C159 H15E 109.0 . . ?
N10 C159 H15E 109.0 . . ?
H15D C159 H15E 107.8 . . ?
C159 C160 H16A 109.5 . . ?
C159 C160 H16B 109.5 . . ?
H16A C160 H16B 109.5 . . ?
C159 C160 H16C 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C2 -0.6(3) . . . . ?
C4 N1 C1 C20 172.2(3) . . . . ?
N1 C1 C2 C3 0.3(4) . . . . ?
C20 C1 C2 C3 -171.7(3) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C1 N1 C4 C3 0.7(3) . . . . ?
C1 N1 C4 C5 177.6(3) . . . . ?
C2 C3 C4 N1 -0.5(4) . . . . ?
C2 C3 C4 C5 -177.0(3) . . . . ?
N1 C4 C5 C6 -66.8(4) . . . . ?
C3 C4 C5 C6 109.3(4) . . . . ?
N1 C4 C5 C23 173.2(3) . . . . ?
C3 C4 C5 C23 -10.7(5) . . . . ?
N1 C4 C5 C27 53.7(4) . . . . ?
C3 C4 C5 C27 -130.2(4) . . . . ?
C9 N2 C6 C7 -0.9(4) . . . . ?
C9 N2 C6 C5 174.2(3) . . . . ?
C4 C5 C6 C7 -111.2(4) . . . . ?
C23 C5 C6 C7 8.2(5) . . . . ?
C27 C5 C6 C7 124.8(4) . . . . ?
C4 C5 C6 N2 75.0(4) . . . . ?
C23 C5 C6 N2 -165.6(3) . . . . ?
C27 C5 C6 N2 -49.0(4) . . . . ?
N2 C6 C7 C8 0.7(4) . . . . ?
C5 C6 C7 C8 -173.8(4) . . . . ?
C6 C7 C8 C9 -0.2(4) . . . . ?
C6 N2 C9 C8 0.7(4) . . . . ?
C6 N2 C9 C10 -173.0(3) . . . . ?
C7 C8 C9 N2 -0.3(4) . . . . ?
C7 C8 C9 C10 172.6(4) . . . . ?
N2 C9 C10 C11 -70.4(4) . . . . ?
C8 C9 C10 C11 117.7(4) . . . . ?
N2 C9 C10 C24 168.4(3) . . . . ?
C8 C9 C10 C24 -3.5(6) . . . . ?
N2 C9 C10 C25 51.0(4) . . . . ?
C8 C9 C10 C25 -120.9(4) . . . . ?
C14 N3 C11 C12 -1.2(4) . . . . ?
C14 N3 C11 C10 173.9(3) . . . . ?
C9 C10 C11 C12 -120.1(4) . . . . ?
C24 C10 C11 C12 1.6(6) . . . . ?
C25 C10 C11 C12 118.3(5) . . . . ?
C9 C10 C11 N3 66.3(4) . . . . ?
C24 C10 C11 N3 -172.0(3) . . . . ?
C25 C10 C11 N3 -55.3(5) . . . . ?
N3 C11 C12 C13 0.8(4) . . . . ?
C10 C11 C12 C13 -173.5(4) . . . . ?
C11 C12 C13 C14 -0.2(5) . . . . ?
C11 N3 C14 C13 1.0(4) . . . . ?
C11 N3 C14 C15 -178.6(3) . . . . ?
C12 C13 C14 N3 -0.5(4) . . . . ?
C12 C13 C14 C15 179.1(4) . . . . ?
N3 C14 C15 C16 -69.4(4) . . . . ?
C13 C14 C15 C16 111.1(4) . . . . ?
N3 C14 C15 C26 170.6(3) . . . . ?
C13 C14 C15 C26 -8.8(5) . . . . ?
N3 C14 C15 C70 52.3(4) . . . . ?
C13 C14 C15 C70 -127.2(4) . . . . ?
C19 N4 C16 C17 -0.9(4) . . . . ?
C19 N4 C16 C15 176.4(3) . . . . ?
C14 C15 C16 C17 -114.0(4) . . . . ?
C26 C15 C16 C17 6.6(6) . . . . ?
C70 C15 C16 C17 122.8(4) . . . . ?
C14 C15 C16 N4 69.5(4) . . . . ?
C26 C15 C16 N4 -169.9(3) . . . . ?
C70 C15 C16 N4 -53.8(4) . . . . ?
N4 C16 C17 C18 0.5(4) . . . . ?
C15 C16 C17 C18 -176.4(4) . . . . ?
C16 C17 C18 C19 0.1(4) . . . . ?
C16 N4 C19 C18 1.0(4) . . . . ?
C16 N4 C19 C20 -171.1(3) . . . . ?
C17 C18 C19 N4 -0.6(4) . . . . ?
C17 C18 C19 C20 170.6(3) . . . . ?
C2 C1 C20 C19 -122.8(4) . . . . ?
N1 C1 C20 C19 66.3(4) . . . . ?
C2 C1 C20 C21 -0.1(5) . . . . ?
N1 C1 C20 C21 -171.0(3) . . . . ?
C2 C1 C20 C22 118.0(4) . . . . ?
N1 C1 C20 C22 -52.9(4) . . . . ?
N4 C19 C20 C1 -65.7(4) . . . . ?
C18 C19 C20 C1 124.2(4) . . . . ?
N4 C19 C20 C21 171.5(3) . . . . ?
C18 C19 C20 C21 1.4(5) . . . . ?
N4 C19 C20 C22 54.7(4) . . . . ?
C18 C19 C20 C22 -115.3(4) . . . . ?
C4 C5 C27 C28 15.3(5) . . . . ?
C6 C5 C27 C28 137.3(3) . . . . ?
C23 C5 C27 C28 -104.8(4) . . . . ?
C4 C5 C27 C32 -164.4(4) . . . . ?
C6 C5 C27 C32 -42.3(4) . . . . ?
C23 C5 C27 C32 75.5(5) . . . . ?
C32 C27 C28 C29 -2.4(5) . . . . ?
C5 C27 C28 C29 177.9(3) . . . . ?
C27 C28 C29 C30 0.6(5) . . . . ?
C33 O1 C30 C31 2.8(5) . . . . ?
C33 O1 C30 C29 -175.5(3) . . . . ?
C28 C29 C30 C31 1.4(5) . . . . ?
C28 C29 C30 O1 179.7(3) . . . . ?
O1 C30 C31 C32 -179.6(4) . . . . ?
C29 C30 C31 C32 -1.3(6) . . . . ?
C30 C31 C32 C27 -0.6(7) . . . . ?
C28 C27 C32 C31 2.4(7) . . . . ?
C5 C27 C32 C31 -177.9(4) . . . . ?
C30 O1 C33 C34 -176.2(3) . . . . ?
C35 O2 C34 C33 -159.9(3) . . . . ?
O1 C33 C34 O2 -65.9(4) . . . . ?
C34 O2 C35 C36 94.2(4) . . . . ?
C34 O2 C35 C40 -89.5(4) . . . . ?
C40 C35 C36 C37 0.8(5) . . . . ?
O2 C35 C36 C37 177.0(3) . . . . ?
C40 C35 C36 C41 -173.9(3) . . . . ?
O2 C35 C36 C41 2.3(5) . . . . ?
C35 C36 C37 C38 1.0(6) . . . . ?
C41 C36 C37 C38 175.8(4) . . . . ?
C36 C37 C38 C39 -1.8(7) . . . . ?
C37 C38 C39 C40 0.8(8) . . . . ?
C36 C35 C40 C39 -1.7(5) . . . . ?
O2 C35 C40 C39 -177.8(3) . . . . ?
C36 C35 C40 C62 173.8(3) . . . . ?
O2 C35 C40 C62 -2.3(5) . . . . ?
C38 C39 C40 C35 0.9(7) . . . . ?
C38 C39 C40 C62 -174.7(4) . . . . ?
C35 C36 C41 C42 119.9(4) . . . . ?
C37 C36 C41 C42 -54.6(5) . . . . ?
C36 C41 C42 C47 109.8(4) . . . . ?
C36 C41 C42 C43 -65.4(5) . . . . ?
C63 O5 C43 C44 90.3(5) . . . . ?
C63 O5 C43 C42 -93.2(5) . . . . ?
C47 C42 C43 O5 179.6(4) . . . . ?
C41 C42 C43 O5 -4.9(6) . . . . ?
C47 C42 C43 C44 -3.8(6) . . . . ?
C41 C42 C43 C44 171.6(4) . . . . ?
O5 C43 C44 C45 179.9(4) . . . . ?
C42 C43 C44 C45 3.4(7) . . . . ?
O5 C43 C44 C48 3.5(6) . . . . ?
C42 C43 C44 C48 -173.0(4) . . . . ?
C43 C44 C45 C46 0.1(8) . . . . ?
C48 C44 C45 C46 176.3(5) . . . . ?
C44 C45 C46 C47 -3.0(10) . . . . ?
C43 C42 C47 C46 0.9(7) . . . . ?
C41 C42 C47 C46 -174.5(5) . . . . ?
C45 C46 C47 C42 2.5(9) . . . . ?
C43 C44 C48 C49 64.8(6) . . . . ?
C45 C44 C48 C49 -111.4(6) . . . . ?
C44 C48 C49 C54 56.5(6) . . . . ?
C44 C48 C49 C50 -119.0(5) . . . . ?
C54 C49 C50 O3 178.3(4) . . . . ?
C48 C49 C50 O3 -6.1(6) . . . . ?
C54 C49 C50 C51 -4.3(6) . . . . ?
C48 C49 C50 C51 171.4(4) . . . . ?
C65 O3 C50 C49 -84.4(6) . . . . ?
C65 O3 C50 C51 98.1(5) . . . . ?
C49 C50 C51 C52 3.9(6) . . . . ?
O3 C50 C51 C52 -178.7(4) . . . . ?
C49 C50 C51 C55 -172.9(4) . . . . ?
O3 C50 C51 C55 4.5(6) . . . . ?
C50 C51 C52 C53 -0.6(6) . . . . ?
C55 C51 C52 C53 176.2(4) . . . . ?
C51 C52 C53 C54 -2.1(7) . . . . ?
C50 C49 C54 C53 1.5(7) . . . . ?
C48 C49 C54 C53 -174.1(4) . . . . ?
C52 C53 C54 C49 1.6(8) . . . . ?
C52 C51 C55 C56 -53.2(5) . . . . ?
C50 C51 C55 C56 123.5(5) . . . . ?
C52 C51 C55 C56A -103.9(6) . . . . ?
C50 C51 C55 C56A 72.8(7) . . . . ?
C51 C55 C56 C61 108.7(7) . . . . ?
C56A C55 C56 C61 -136.9(10) . . . . ?
C51 C55 C56 C57 -71.3(8) . . . . ?
C56A C55 C56 C57 43.1(9) . . . . ?
C61 C56 C57 C58 -6.4(13) . . . . ?
C55 C56 C57 C58 173.6(8) . . . . ?
C61 C56 C57 O6 179.8(7) . . . . ?
C55 C56 C57 O6 -0.2(13) . . . . ?
C56 C57 C58 C59 6.2(14) . . . . ?
O6 C57 C58 C59 -180.0(7) . . . . ?
C56 C57 C58 C62 -173.8(8) . . . . ?
O6 C57 C58 C62 0.0(12) . . . . ?
C57 C58 C59 C60 -1.8(14) . . . . ?
C62 C58 C59 C60 178.2(9) . . . . ?
C58 C59 C60 C61 -2.1(18) . . . . ?
C57 C56 C61 C60 2.2(13) . . . . ?
C55 C56 C61 C60 -177.8(8) . . . . ?
C59 C60 C61 C56 1.9(17) . . . . ?
C58 C57 O6 C64 92.4(10) . . . . ?
C56 C57 O6 C64 -93.4(10) . . . . ?
C56 C55 C56A C61A 170.1(16) . . . . ?
C51 C55 C56A C61A -104.0(12) . . . . ?
C56 C55 C56A C57A -28.8(16) . . . . ?
C51 C55 C56A C57A 57.1(18) . . . . ?
C61A C56A C57A C58A -1(3) . . . . ?
C55 C56A C57A C58A -162.7(18) . . . . ?
C61A C56A C57A O6A -174.7(16) . . . . ?
C55 C56A C57A O6A 23(3) . . . . ?
C56A C57A C58A C59A 0(3) . . . . ?
O6A C57A C58A C59A 173.9(16) . . . . ?
C56A C57A C58A C62 168.6(18) . . . . ?
O6A C57A C58A C62 -18(3) . . . . ?
C57A C58A C59A C60A -2(3) . . . . ?
C62 C58A C59A C60A -169.5(14) . . . . ?
C58A C59A C60A C61A 4(3) . . . . ?
C57A C56A C61A C60A 3(2) . . . . ?
C55 C56A C61A C60A 164.3(13) . . . . ?
C59A C60A C61A C56A -4(3) . . . . ?
C58A C57A O6A C64A -94(3) . . . . ?
C56A C57A O6A C64A 80(3) . . . . ?
C57 C58 C62 C40 69.1(8) . . . . ?
C59 C58 C62 C40 -110.9(7) . . . . ?
C57 C58 C62 C58A -39.0(9) . . . . ?
C59 C58 C62 C58A 141.0(10) . . . . ?
C35 C40 C62 C58 -116.5(5) . . . . ?
C39 C40 C62 C58 58.8(6) . . . . ?
C35 C40 C62 C58A -64.2(7) . . . . ?
C39 C40 C62 C58A 111.2(6) . . . . ?
C57A C58A C62 C58 26.9(16) . . . . ?
C59A C58A C62 C58 -165.3(16) . . . . ?
C57A C58A C62 C40 -64.1(18) . . . . ?
C59A C58A C62 C40 103.6(13) . . . . ?
C50 O3 C65 C66 175.1(5) . . . . ?
C67 O4 C66 C65 179.1(4) . . . . ?
O3 C65 C66 O4 -69.3(6) . . . . ?
C66 O4 C67 C68 -173.6(4) . . . . ?
C66 O4 C67 C72 5.9(6) . . . . ?
O4 C67 C68 C69 -178.6(4) . . . . ?
C72 C67 C68 C69 1.9(7) . . . . ?
C67 C68 C69 C70 -0.7(7) . . . . ?
C68 C69 C70 C71 -0.8(6) . . . . ?
C68 C69 C70 C15 176.5(4) . . . . ?
C14 C15 C70 C71 -158.3(3) . . . . ?
C16 C15 C70 C71 -35.3(4) . . . . ?
C26 C15 C70 C71 81.8(4) . . . . ?
C14 C15 C70 C69 24.4(5) . . . . ?
C16 C15 C70 C69 147.4(4) . . . . ?
C26 C15 C70 C69 -95.5(4) . . . . ?
C69 C70 C71 C72 1.2(6) . . . . ?
C15 C70 C71 C72 -176.1(3) . . . . ?
C70 C71 C72 C67 -0.1(6) . . . . ?
O4 C67 C72 C71 179.0(4) . . . . ?
C68 C67 C72 C71 -1.5(6) . . . . ?
C75 N5 C73 C74 56.4(4) . . . . ?
C79 N5 C73 C74 177.9(3) . . . . ?
C77 N5 C73 C74 -61.5(4) . . . . ?
C73 N5 C75 C76 54.5(5) . . . . ?
C79 N5 C75 C76 -64.8(5) . . . . ?
C77 N5 C75 C76 175.1(4) . . . . ?
C73 N5 C77 C78 -64.6(5) . . . . ?
C75 N5 C77 C78 173.7(4) . . . . ?
C79 N5 C77 C78 53.6(5) . . . . ?
C73 N5 C79 C80 178.1(3) . . . . ?
C75 N5 C79 C80 -59.5(4) . . . . ?
C77 N5 C79 C80 57.7(4) . . . . ?
C84 N6 C81 C82 -0.5(4) . . . . ?
C84 N6 C81 C100 178.8(3) . . . . ?
N6 C81 C82 C83 0.5(4) . . . . ?
C100 C81 C82 C83 -178.8(3) . . . . ?
C81 C82 C83 C84 -0.2(4) . . . . ?
C81 N6 C84 C83 0.4(4) . . . . ?
C81 N6 C84 C85 -175.6(3) . . . . ?
C82 C83 C84 N6 -0.1(4) . . . . ?
C82 C83 C84 C85 175.4(4) . . . . ?
N6 C84 C85 C86 -73.0(4) . . . . ?
C83 C84 C85 C86 112.1(4) . . . . ?
N6 C84 C85 C101 48.4(4) . . . . ?
C83 C84 C85 C101 -126.4(4) . . . . ?
N6 C84 C85 C102 166.8(3) . . . . ?
C83 C84 C85 C102 -8.0(6) . . . . ?
C89 N7 C86 C87 -0.9(4) . . . . ?
C89 N7 C86 C85 173.0(3) . . . . ?
C84 C85 C86 C87 -120.0(4) . . . . ?
C101 C85 C86 C87 118.4(5) . . . . ?
C102 C85 C86 C87 0.1(6) . . . . ?
C84 C85 C86 N7 67.6(4) . . . . ?
C101 C85 C86 N7 -54.0(5) . . . . ?
C102 C85 C86 N7 -172.2(4) . . . . ?
N7 C86 C87 C88 0.3(5) . . . . ?
C85 C86 C87 C88 -172.9(4) . . . . ?
C86 C87 C88 C89 0.4(5) . . . . ?
C87 C88 C89 N7 -1.0(4) . . . . ?
C87 C88 C89 C90 176.7(4) . . . . ?
C86 N7 C89 C88 1.2(4) . . . . ?
C86 N7 C89 C90 -176.8(3) . . . . ?
C88 C89 C90 C91 113.7(4) . . . . ?
N7 C89 C90 C91 -68.9(4) . . . . ?
C88 C89 C90 C107 -124.0(4) . . . . ?
N7 C89 C90 C107 53.4(4) . . . . ?
C88 C89 C90 C103 -6.4(5) . . . . ?
N7 C89 C90 C103 171.0(3) . . . . ?
C94 N8 C91 C92 -1.2(3) . . . . ?
C94 N8 C91 C90 175.1(2) . . . . ?
C89 C90 C91 C92 -114.3(3) . . . . ?
C107 C90 C91 C92 123.5(3) . . . . ?
C103 C90 C91 C92 6.0(4) . . . . ?
C89 C90 C91 N8 70.4(3) . . . . ?
C107 C90 C91 N8 -51.9(3) . . . . ?
C103 C90 C91 N8 -169.3(2) . . . . ?
N8 C91 C92 C93 0.3(3) . . . . ?
C90 C91 C92 C93 -175.5(3) . . . . ?
C91 C92 C93 C94 0.7(3) . . . . ?
C91 N8 C94 C93 1.7(3) . . . . ?
C91 N8 C94 C95 -173.5(3) . . . . ?
C92 C93 C94 N8 -1.4(3) . . . . ?
C92 C93 C94 C95 173.2(3) . . . . ?
N8 C94 C95 C96 -67.3(4) . . . . ?
C93 C94 C95 C96 118.8(4) . . . . ?
N8 C94 C95 C105 53.3(4) . . . . ?
C93 C94 C95 C105 -120.6(4) . . . . ?
N8 C94 C95 C104 171.7(3) . . . . ?
C93 C94 C95 C104 -2.2(5) . . . . ?
C99 N9 C96 C97 -1.2(4) . . . . ?
C99 N9 C96 C95 173.2(3) . . . . ?
C94 C95 C96 C97 -120.0(4) . . . . ?
C105 C95 C96 C97 119.7(4) . . . . ?
C104 C95 C96 C97 0.8(5) . . . . ?
C94 C95 C96 N9 66.8(4) . . . . ?
C105 C95 C96 N9 -53.4(4) . . . . ?
C104 C95 C96 N9 -172.4(3) . . . . ?
N9 C96 C97 C98 0.9(4) . . . . ?
C95 C96 C97 C98 -173.1(3) . . . . ?
C96 C97 C98 C99 -0.2(4) . . . . ?
C97 C98 C99 N9 -0.5(4) . . . . ?
C97 C98 C99 C100 176.5(3) . . . . ?
C96 N9 C99 C98 1.1(4) . . . . ?
C96 N9 C99 C100 -176.3(3) . . . . ?
N6 C81 C100 C99 73.4(4) . . . . ?
C82 C81 C100 C99 -107.5(4) . . . . ?
N6 C81 C100 C106 -167.2(3) . . . . ?
C82 C81 C100 C106 12.0(5) . . . . ?
N6 C81 C100 C150 -49.8(4) . . . . ?
C82 C81 C100 C150 129.3(4) . . . . ?
C98 C99 C100 C81 115.9(4) . . . . ?
N9 C99 C100 C81 -67.5(4) . . . . ?
C98 C99 C100 C106 -3.8(5) . . . . ?
N9 C99 C100 C106 172.8(3) . . . . ?
C98 C99 C100 C150 -120.2(4) . . . . ?
N9 C99 C100 C150 56.4(4) . . . . ?
C91 C90 C107 C108 155.2(3) . . . . ?
C89 C90 C107 C108 32.4(4) . . . . ?
C103 C90 C107 C108 -86.3(3) . . . . ?
C91 C90 C107 C112 -28.8(4) . . . . ?
C89 C90 C107 C112 -151.6(3) . . . . ?
C103 C90 C107 C112 89.7(3) . . . . ?
C112 C107 C108 C109 1.3(5) . . . . ?
C90 C107 C108 C109 177.4(3) . . . . ?
C107 C108 C109 C110 0.6(5) . . . . ?
C113 O7 C110 C111 -179.5(4) . . . . ?
C113 O7 C110 C109 0.4(6) . . . . ?
C108 C109 C110 O7 178.7(4) . . . . ?
C108 C109 C110 C111 -1.3(6) . . . . ?
O7 C110 C111 C112 -179.9(4) . . . . ?
C109 C110 C111 C112 0.1(6) . . . . ?
C110 C111 C112 C107 1.8(6) . . . . ?
C108 C107 C112 C111 -2.5(5) . . . . ?
C90 C107 C112 C111 -178.6(3) . . . . ?
C110 O7 C113 C114 -178.9(3) . . . . ?
C115 O8 C114 C113 -170.6(3) . . . . ?
O7 C113 C114 O8 76.6(4) . . . . ?
C114 O8 C115 C116 -85.1(4) . . . . ?
C114 O8 C115 C120 96.4(3) . . . . ?
C120 C115 C116 C117 -4.0(5) . . . . ?
O8 C115 C116 C117 177.6(3) . . . . ?
C120 C115 C116 C121 173.5(3) . . . . ?
O8 C115 C116 C121 -4.9(5) . . . . ?
C115 C116 C117 C118 0.1(5) . . . . ?
C121 C116 C117 C118 -177.5(3) . . . . ?
C116 C117 C118 C119 3.4(6) . . . . ?
C117 C118 C119 C120 -3.2(6) . . . . ?
C116 C115 C120 C119 4.2(5) . . . . ?
O8 C115 C120 C119 -177.4(3) . . . . ?
C116 C115 C120 C142 -171.7(3) . . . . ?
O8 C115 C120 C142 6.7(5) . . . . ?
C118 C119 C120 C115 -0.6(6) . . . . ?
C118 C119 C120 C142 175.4(4) . . . . ?
C115 C116 C121 C122 -120.1(4) . . . . ?
C117 C116 C121 C122 57.4(5) . . . . ?
C115 C116 C121 C28A -70.3(5) . . . . ?
C117 C116 C121 C28A 107.2(4) . . . . ?
C116 C121 C122 C127 -106.4(4) . . . . ?
C28A C121 C122 C127 149.6(6) . . . . ?
C116 C121 C122 C123 71.4(4) . . . . ?
C28A C121 C122 C123 -32.7(4) . . . . ?
C121 C122 C123 C124 -178.0(4) . . . . ?
C127 C122 C123 C124 -0.2(3) . . . . ?
C121 C122 C123 O12 1.5(4) . . . . ?
C127 C122 C123 O12 179.3(3) . . . . ?
C122 C123 C124 C125 0.2(3) . . . . ?
O12 C123 C124 C125 -179.3(4) . . . . ?
C122 C123 C124 C128 174.4(4) . . . . ?
O12 C123 C124 C128 -5.1(4) . . . . ?
C123 C124 C125 C126 -0.2(6) . . . . ?
C128 C124 C125 C126 -174.6(5) . . . . ?
C124 C125 C126 C127 0.3(8) . . . . ?
C121 C122 C127 C126 178.2(5) . . . . ?
C123 C122 C127 C126 0.3(5) . . . . ?
C125 C126 C127 C122 -0.4(7) . . . . ?
C124 C123 O12 C143 -90.9(6) . . . . ?
C122 C123 O12 C143 89.6(6) . . . . ?
C28A C23A C24A C128 -176.8(5) . . . . ?
O12A C23A C24A C128 3.0(4) . . . . ?
C28A C23A C24A C25A 0.7(3) . . . . ?
O12A C23A C24A C25A -179.5(2) . . . . ?
C128 C24A C25A C26A 177.8(5) . . . . ?
C23A C24A C25A C26A 0.4(3) . . . . ?
C24A C25A C26A C27A -0.8(6) . . . . ?
C25A C26A C27A C28A 0.0(7) . . . . ?
C24A C23A C28A C27A -1.4(5) . . . . ?
O12A C23A C28A C27A 178.8(4) . . . . ?
C24A C23A C28A C121 164.5(5) . . . . ?
O12A C23A C28A C121 -15.3(6) . . . . ?
C26A C27A C28A C23A 1.0(6) . . . . ?
C26A C27A C28A C121 -166.5(5) . . . . ?
C122 C121 C28A C23A 37.6(5) . . . . ?
C116 C121 C28A C23A -57.6(6) . . . . ?
C122 C121 C28A C27A -156.6(6) . . . . ?
C116 C121 C28A C27A 108.2(5) . . . . ?
C28A C23A O12A C43A -93.1(7) . . . . ?
C24A C23A O12A C43A 87.1(7) . . . . ?
C25A C24A C128 C129 -106.9(4) . . . . ?
C23A C24A C128 C129 70.4(5) . . . . ?
C25A C24A C128 C124 158.0(4) . . . . ?
C23A C24A C128 C124 -24.7(3) . . . . ?
C125 C124 C128 C24A -148.1(5) . . . . ?
C123 C124 C128 C24A 37.7(4) . . . . ?
C125 C124 C128 C129 107.0(4) . . . . ?
C123 C124 C128 C129 -67.2(4) . . . . ?
C24A C128 C129 C130 60.1(6) . . . . ?
C124 C128 C129 C130 114.4(4) . . . . ?
C24A C128 C129 C134 -115.0(5) . . . . ?
C124 C128 C129 C134 -60.7(5) . . . . ?
C134 C129 C130 O9 -179.0(3) . . . . ?
C128 C129 C130 O9 5.7(5) . . . . ?
C134 C129 C130 C131 4.7(5) . . . . ?
C128 C129 C130 C131 -170.6(3) . . . . ?
C145 O9 C130 C129 86.3(5) . . . . ?
C145 O9 C130 C131 -97.2(4) . . . . ?
C129 C130 C131 C132 -4.3(5) . . . . ?
O9 C130 C131 C132 179.3(3) . . . . ?
C129 C130 C131 C14T 171.6(3) . . . . ?
O9 C130 C131 C14T -4.7(5) . . . . ?
C136 C14T C131 C130 -124.3(4) . . . . ?
C18A C14T C131 C130 -55.5(5) . . . . ?
C136 C14T C131 C132 51.6(5) . . . . ?
C18A C14T C131 C132 120.4(5) . . . . ?
C130 C131 C132 C133 0.6(6) . . . . ?
C14T C131 C132 C133 -175.4(4) . . . . ?
C131 C132 C133 C134 2.5(6) . . . . ?
C132 C133 C134 C129 -2.1(6) . . . . ?
C130 C129 C134 C133 -1.5(6) . . . . ?
C128 C129 C134 C133 173.9(4) . . . . ?
C131 C14T C136 C137 75.8(4) . . . . ?
C18A C14T C136 C137 -34.1(2) . . . . ?
C131 C14T C136 C141 -107.9(4) . . . . ?
C18A C14T C136 C141 142.2(4) . . . . ?
C141 C136 C137 C138 -0.6(3) . . . . ?
C14T C136 C137 C138 176.0(2) . . . . ?
C141 C136 C137 O11 174.4(3) . . . . ?
C14T C136 C137 O11 -9.0(3) . . . . ?
C144 O11 C137 C138 -90.0(4) . . . . ?
C144 O11 C137 C136 94.8(4) . . . . ?
C136 C137 C138 C139 0.4(3) . . . . ?
O11 C137 C138 C139 -174.5(3) . . . . ?
C136 C137 C138 C142 -175.7(2) . . . . ?
O11 C137 C138 C142 9.5(3) . . . . ?
C137 C138 C139 C140 -0.3(6) . . . . ?
C142 C138 C139 C140 175.9(4) . . . . ?
C138 C139 C140 C141 0.6(8) . . . . ?
C139 C140 C141 C136 -0.8(8) . . . . ?
C137 C136 C141 C140 0.8(5) . . . . ?
C14T C136 C141 C140 -175.5(4) . . . . ?
O11A C17A C18A C19A 175.7(3) . . . . ?
C22A C17A C18A C19A 2.1(2) . . . . ?
O11A C17A C18A C14T -6.5(3) . . . . ?
C22A C17A C18A C14T 179.9(3) . . . . ?
C131 C14T C18A C17A -70.4(4) . . . . ?
C136 C14T C18A C17A 24.5(2) . . . . ?
C131 C14T C18A C19A 107.0(4) . . . . ?
C136 C14T C18A C19A -158.0(3) . . . . ?
C17A C18A C19A C20A -0.5(2) . . . . ?
C14T C18A C19A C20A -177.8(3) . . . . ?
C18A C19A C20A C21A -0.4(5) . . . . ?
C19A C20A C21A C22A -0.4(7) . . . . ?
C20A C21A C22A C17A 1.8(6) . . . . ?
C20A C21A C22A C142 171.8(4) . . . . ?
C18A C17A C22A C21A -2.8(5) . . . . ?
O11A C17A C22A C21A -176.8(4) . . . . ?
C18A C17A C22A C142 -174.4(2) . . . . ?
O11A C17A C22A C142 11.6(4) . . . . ?
C18A C17A O11A C44A -87.0(8) . . . . ?
C22A C17A O11A C44A 87.1(8) . . . . ?
C115 C120 C142 C138 118.3(4) . . . . ?
C119 C120 C142 C138 -57.4(4) . . . . ?
C115 C120 C142 C22A 53.0(5) . . . . ?
C119 C120 C142 C22A -122.6(4) . . . . ?
C137 C138 C142 C120 -74.4(3) . . . . ?
C139 C138 C142 C120 109.5(4) . . . . ?
C137 C138 C142 C22A 37.9(3) . . . . ?
C139 C138 C142 C22A -138.2(4) . . . . ?
C21A C22A C142 C120 -105.0(5) . . . . ?
C17A C22A C142 C120 65.2(5) . . . . ?
C21A C22A C142 C138 164.6(5) . . . . ?
C17A C22A C142 C138 -25.2(3) . . . . ?
C130 O9 C145 C146 172.5(4) . . . . ?
C147 O10 C146 C145 174.7(3) . . . . ?
O9 C145 C146 O10 -77.7(5) . . . . ?
C146 O10 C147 C148 7.5(6) . . . . ?
C146 O10 C147 C152 -174.7(3) . . . . ?
O10 C147 C148 C149 179.2(3) . . . . ?
C152 C147 C148 C149 1.5(5) . . . . ?
C147 C148 C149 C150 0.0(5) . . . . ?
C148 C149 C150 C151 -1.0(4) . . . . ?
C148 C149 C150 C100 -176.4(3) . . . . ?
C81 C100 C150 C149 -39.1(3) . . . . ?
C99 C100 C150 C149 -162.6(3) . . . . ?
C106 C100 C150 C149 79.8(4) . . . . ?
C81 C100 C150 C151 145.7(3) . . . . ?
C99 C100 C150 C151 22.2(4) . . . . ?
C106 C100 C150 C151 -95.4(3) . . . . ?
C149 C150 C151 C152 0.6(4) . . . . ?
C100 C150 C151 C152 175.9(3) . . . . ?
O10 C147 C152 C151 -179.9(3) . . . . ?
C148 C147 C152 C151 -1.9(5) . . . . ?
C150 C151 C152 C147 0.9(5) . . . . ?
C155 N10 C153 C154 -58.8(6) . . . . ?
C157 N10 C153 C154 60.0(6) . . . . ?
C159 N10 C153 C154 -179.3(5) . . . . ?
C153 N10 C155 C156 -62.5(6) . . . . ?
C157 N10 C155 C156 175.9(5) . . . . ?
C159 N10 C155 C156 55.6(5) . . . . ?
C155 N10 C157 C158 179.3(4) . . . . ?
C153 N10 C157 C158 57.4(5) . . . . ?
C159 N10 C157 C158 -60.7(5) . . . . ?
C155 N10 C159 C160 59.2(6) . . . . ?
C153 N10 C159 C160 -179.4(4) . . . . ?
C157 N10 C159 C160 -58.5(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N F1 0.88 1.85 2.729(3) 172.5 .
N2 H2N F1 0.88 1.91 2.768(3) 166.0 .
N3 H3N F1 0.88 1.89 2.768(3) 172.0 .
N4 H4N F1 0.88 1.88 2.754(3) 174.8 .
N6 H6N F2 0.88 1.89 2.734(2) 160.2 .
N7 H7N F2 0.88 1.88 2.753(2) 173.0 .
N8 H8N F2 0.88 1.90 2.776(2) 171.5 .
N9 H9N F2 0.88 1.87 2.748(2) 173.5 .

_refine_diff_density_max         1.492
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.061

_shelxl_version_number           2013-4



