data_global
_journal_name_full               J.Mater.Chem.
_journal_coden_cambridge         1145

_publ_section_title              
;Molecular engineering of two-dimensional pi-conjugation:
Expected and unexpected photophysical consequences of
simple particle-in-a box approach
;
_publ_contact_author_name        'Prof. Dongwhan Lee'
_publ_contact_author_email       DONGWHAN@INDIANA.EDU
loop_
_publ_author_name
'Dongwhan Lee.'
'John C. Bollinger'
'Xuan Jiang.'
'Young-Kwan Lim.'

# Attachment 'lee_cmpds_2_6.cif'

data_06123
_database_code_depnum_ccdc_archive 'CCDC 629039'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C87 H69 N3 O9, 2.5 C4 H8 O2, 1.35 C5 H12'
_chemical_formula_sum            'C103.75 H105.25 N3 O14'
_chemical_formula_weight         1618.16

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           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   18.337(8)
_cell_length_b                   37.60(2)
_cell_length_c                   14.259(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.11(2)
_cell_angle_gamma                90.00
_cell_volume                     9828(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    903
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      24.78

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3443
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9445
_exptl_absorpt_correction_T_max  0.9943
_exptl_absorpt_process_details   
; Data were corrected for absorption, interframe scaling differences, and other
systematic errors via program SADABS 2006/1 (Sheldrick, 2006)
;

_exptl_special_details           ?

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_detector_area_resol_mean 44.52
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_details      
' 0.30 degree frames measured for 20.16 seconds each'
_diffrn_standards_number         51
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  1210
_diffrn_standards_decay_%        0.
_diffrn_reflns_number            86076
_diffrn_reflns_av_R_equivalents  0.1624
_diffrn_reflns_av_sigmaI/netI    0.1116
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.91
_diffrn_reflns_theta_max         25.22
_diffrn_reflns_theta_full        25.22
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_reflns_number_total             8752
_reflns_number_gt                4092
_reflns_threshold_expression     'I > 2\s(I)'

_computing_data_collection       'SMART 5.632 (Bruker, 2005)'
_computing_cell_refinement       'SAINT 6.45 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against all reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.

The structure contains one unique half of a molecule of the target compound,
C87 H69 N3 O9, and (it appears) both dioxane and pentane solvent molecules.
The unique half of the target molecule is related to its other half by a
crystallographic twofold rotation.

The model is substantially disordered. In addition to disordered lattice
solvent (described more fully below), the structure exhibits both a core
disorder of the type common for this class of compounds and a disorder in the
orientation of some of its isopropanol groups. The core disorder involves two
orientations of the planar, C3h-symmetric core, related by a twofold rotation
through an axis in the plane (or equivalently, by an inversion through the
centroid). In this structure the twofold rotation is a crystallographic
symmetry operation, so the component ratio is exactly 1:1. Despite the
disorder, the core atoms were successfully refined without geometric
restraints. The isopropanol disorders reflect simple differences in torsions
of the affected groups around their (sp3-sp1) bonds to the rest of the
molecule. Disorder component ratios are approximately 7:3 and 1:1.

The structure contains a considerable amount of disordered solvent. Two
dioxane molecules were resolved, one disordered about a center of symmetry
and one partially occupied and disordered with (presumably) a highly-disordered
pentane molecule; these dioxane molecules were refined, but the rest of the
solvent was modeled by use of the SQUEEZE algorithm of program PLATON 270606
(Spek, 2006). Overall solvent content was estimated based on the refined
solvent occupancy factors and SQUEEZE's estimates of the void sizes and
electron counts.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; calc
[\s^2^(Fo^2^)+(0.13Fo^2^)^2^]^-1^
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0061(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001Fc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         8752
_refine_ls_number_parameters     685
_refine_ls_number_restraints     1411
_refine_ls_R_factor_all          0.1678
_refine_ls_R_factor_gt           0.0968
_refine_ls_wR_factor_ref         0.2539
_refine_ls_wR_factor_gt          0.2174
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_restrained_S_all      0.979
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.116

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
1 0.000 0.000 -0.016 340.8 51.6
2 0.500 0.500 -0.068 340.8 51.6
3 0.768 0.364 0.173 106.6 28.7
4 0.268 0.864 0.173 106.6 28.7
5 0.232 0.364 0.327 106.5 28.7
6 0.732 0.864 0.327 106.5 28.7
7 0.268 0.136 0.673 106.6 28.7
8 0.768 0.636 0.673 106.6 28.7
9 0.732 0.136 0.827 106.5 28.7
10 0.232 0.636 0.827 106.5 28.7

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 0.3662(3) 0.15929(15) 0.1926(4) 0.0639(16) Uani 0.50 1 d PU A -1
C2 C 0.4277(7) 0.1704(4) 0.2214(11) 0.041(3) Uani 0.50 1 d PU A -1
C3 C 0.4414(9) 0.2078(3) 0.2275(12) 0.038(3) Uani 0.50 1 d PU A -1
C4 C 0.3895(5) 0.2339(2) 0.2021(5) 0.0394(16) Uani 0.50 1 d PU A -1
H4A H 0.4014 0.2583 0.2105 0.047 Uiso 0.50 1 calc PR A -1
N5 N 0.3236(5) 0.2250(2) 0.1662(6) 0.0432(19) Uani 0.50 1 d PU A -1
H5A H 0.3107 0.2025 0.1626 0.052 Uiso 0.50 1 calc PR A -1
C6 C 0.2736(2) 0.25239(10) 0.1332(2) 0.0481(9) Uani 1 1 d U . .
C7 C 0.2044(2) 0.23745(9) 0.1348(2) 0.0470(9) Uani 1 1 d U A .
C8 C 0.1918(2) 0.20252(10) 0.1724(3) 0.0532(10) Uani 1 1 d U . .
C9 C 0.1804(2) 0.17397(10) 0.2059(3) 0.0548(10) Uani 1 1 d DU A .
C10A C 0.1644(3) 0.13913(11) 0.2482(4) 0.0781(13) Uani 0.718(10) 1 d PDU A 1
O11A O 0.2278(3) 0.11711(15) 0.2438(5) 0.0641(16) Uani 0.718(10) 1 d PDU A 1
C12A C 0.1042(4) 0.12101(19) 0.1808(7) 0.102(3) Uani 0.718(10) 1 d PDU A 1
H12A H 0.1156 0.1260 0.1152 0.153 Uiso 0.718(10) 1 calc PR A 1
H12B H 0.0560 0.1307 0.1948 0.153 Uiso 0.718(10) 1 calc PR A 1
H12C H 0.1041 0.0952 0.1911 0.153 Uiso 0.718(10) 1 calc PR A 1
C13A C 0.1350(6) 0.1423(2) 0.3410(6) 0.099(3) Uani 0.718(10) 1 d PDU A 1
H13A H 0.1712 0.1536 0.3829 0.149 Uiso 0.718(10) 1 calc PR A 1
H13B H 0.1231 0.1187 0.3650 0.149 Uiso 0.718(10) 1 calc PR A 1
H13C H 0.0907 0.1569 0.3382 0.149 Uiso 0.718(10) 1 calc PR A 1
C10B C 0.1644(3) 0.13913(11) 0.2482(4) 0.0781(13) Uani 0.282(10) 1 d PDU A 2
O11B O 0.2069(13) 0.1105(5) 0.2187(17) 0.127(8) Uani 0.282(10) 1 d PDU A 2
C12B C 0.0847(8) 0.1310(6) 0.2685(18) 0.115(7) Uani 0.282(10) 1 d PDU A 2
H12D H 0.0810 0.1071 0.2956 0.172 Uiso 0.282(10) 1 calc PR A 2
H12E H 0.0559 0.1321 0.2100 0.172 Uiso 0.282(10) 1 calc PR A 2
H12F H 0.0661 0.1485 0.3129 0.172 Uiso 0.282(10) 1 calc PR A 2
C13B C 0.1919(11) 0.1468(4) 0.3546(9) 0.071(4) Uani 0.282(10) 1 d PDU A 2
H13D H 0.1862 0.1252 0.3923 0.107 Uiso 0.282(10) 1 calc PR A 2
H13E H 0.1627 0.1660 0.3812 0.107 Uiso 0.282(10) 1 calc PR A 2
H13F H 0.2433 0.1538 0.3547 0.107 Uiso 0.282(10) 1 calc PR A 2
C14 C 0.1454(2) 0.25703(9) 0.1015(2) 0.0435(9) Uani 1 1 d U . .
H14A H 0.0981 0.2467 0.1014 0.052 Uiso 1 1 calc R A .
C15 C 0.15411(19) 0.29143(9) 0.0683(2) 0.0415(8) Uani 1 1 d U A .
C16 C 0.0937(2) 0.31269(10) 0.0392(3) 0.0498(9) Uani 1 1 d U . .
C17 C 0.0471(2) 0.33335(10) 0.0172(3) 0.0518(10) Uani 1 1 d U A .
C18 C -0.0037(2) 0.35983(11) -0.0048(3) 0.0550(10) Uani 1 1 d U . .
C19 C -0.0428(2) 0.38419(10) -0.0241(3) 0.0550(10) Uani 1 1 d U A .
C20 C -0.0867(2) 0.41483(9) -0.0476(3) 0.0470(9) Uani 1 1 d U . .
C21 C -0.1499(2) 0.41117(10) -0.1027(3) 0.0559(10) Uani 1 1 d U A .
H21A H -0.1657 0.3883 -0.1231 0.067 Uiso 1 1 calc R . .
C22 C -0.1893(2) 0.44116(10) -0.1274(3) 0.0605(11) Uani 1 1 d U . .
H22A H -0.2323 0.4389 -0.1650 0.073 Uiso 1 1 calc R A .
C23 C -0.1668(2) 0.47422(11) -0.0982(3) 0.0598(11) Uani 1 1 d U A .
H23A H -0.1942 0.4947 -0.1153 0.072 Uiso 1 1 calc R . .
C24 C -0.1041(2) 0.47757(11) -0.0439(3) 0.0583(11) Uani 1 1 d U . .
H24A H -0.0884 0.5005 -0.0239 0.070 Uiso 1 1 calc R A .
C25 C -0.0642(2) 0.44807(10) -0.0185(3) 0.0544(10) Uani 1 1 d U A .
H25A H -0.0212 0.4506 0.0190 0.065 Uiso 1 1 calc R . .
C26 C 0.2227(2) 0.30589(10) 0.0666(2) 0.0475(9) Uani 1 1 d U . .
H26A H 0.2289 0.3294 0.0436 0.057 Uiso 1 1 calc R A .
C27 C 0.2837(2) 0.28668(11) 0.0984(3) 0.0500(9) Uani 1 1 d U A .
C28 C 0.3547(2) 0.30327(11) 0.0933(3) 0.0566(10) Uani 1 1 d U . .
C29 C 0.4126(2) 0.31671(11) 0.0908(3) 0.0578(10) Uani 1 1 d DU A .
C30A C 0.4874(3) 0.33080(13) 0.0858(3) 0.0802(13) Uani 0.522(7) 1 d PDU A 1
O31A O 0.5242(3) 0.32023(13) 0.1819(4) 0.0594(19) Uani 0.522(7) 1 d PDU A 1
C32A C 0.4962(6) 0.3695(2) 0.0827(8) 0.077(3) Uani 0.522(7) 1 d PDU A 1
H32A H 0.5060 0.3785 0.1462 0.116 Uiso 0.522(7) 1 calc PR A 1
H32B H 0.4514 0.3804 0.0575 0.116 Uiso 0.522(7) 1 calc PR A 1
H32C H 0.5370 0.3755 0.0423 0.116 Uiso 0.522(7) 1 calc PR A 1
C33A C 0.5274(6) 0.3087(3) 0.0171(8) 0.082(3) Uani 0.522(7) 1 d PDU A 1
H33A H 0.5459 0.2872 0.0481 0.123 Uiso 0.522(7) 1 calc PR A 1
H33B H 0.5684 0.3224 -0.0074 0.123 Uiso 0.522(7) 1 calc PR A 1
H33C H 0.4943 0.3021 -0.0348 0.123 Uiso 0.522(7) 1 calc PR A 1
C30B C 0.4874(3) 0.33080(13) 0.0858(3) 0.0802(13) Uani 0.478(7) 1 d PDU A 2
O31B O 0.4931(4) 0.35903(19) 0.1530(6) 0.091(3) Uani 0.478(7) 1 d PDU A 2
C32B C 0.4798(6) 0.3569(4) -0.0090(9) 0.124(5) Uani 0.478(7) 1 d PDU A 2
H32D H 0.4394 0.3485 -0.0491 0.186 Uiso 0.478(7) 1 calc PR A 2
H32E H 0.5253 0.3560 -0.0440 0.186 Uiso 0.478(7) 1 calc PR A 2
H32F H 0.4704 0.3814 0.0106 0.186 Uiso 0.478(7) 1 calc PR A 2
C33B C 0.5465(7) 0.3072(4) 0.0713(11) 0.102(4) Uani 0.478(7) 1 d PDU A 2
H33D H 0.5530 0.2918 0.1263 0.153 Uiso 0.478(7) 1 calc PR A 2
H33E H 0.5912 0.3209 0.0618 0.153 Uiso 0.478(7) 1 calc PR A 2
H33F H 0.5362 0.2925 0.0158 0.153 Uiso 0.478(7) 1 calc PR A 2
O34 O 0.6033(3) 0.13635(13) 0.3098(3) 0.0440(12) Uani 0.50 1 d PU A -1
C35 C 0.5542(7) 0.1579(3) 0.2812(11) 0.037(3) Uani 0.50 1 d PU A -1
C36 C 0.4853(7) 0.14563(18) 0.2486(18) 0.040(3) Uani 0.50 1 d PU A -1
C37 C 0.4679(4) 0.11032(18) 0.2416(5) 0.0393(16) Uani 0.50 1 d PU A -1
H37A H 0.4199 0.1039 0.2217 0.047 Uiso 0.50 1 calc PR A -1
N38 N 0.5154(5) 0.08465(13) 0.2615(8) 0.038(2) Uani 0.50 1 d PU A -1
H38A H 0.5590 0.0908 0.2829 0.046 Uiso 0.50 1 calc PR A -1
C39 C 0.5000 0.04724(12) 0.2500 0.0441(12) Uani 1 2 d SU . .
C40 C 0.4466(2) 0.02873(9) 0.1986(2) 0.0425(8) Uani 1 1 d U A .
C41 C 0.3929(2) 0.04651(9) 0.1418(3) 0.0451(9) Uani 1 1 d U . .
C42 C 0.3503(2) 0.06153(9) 0.0912(3) 0.0483(9) Uani 1 1 d DU A .
C43 C 0.3014(2) 0.08095(9) 0.0262(3) 0.0540(10) Uani 1 1 d DU . .
O44 O 0.28632(14) 0.11563(6) 0.0656(2) 0.0626(8) Uani 1 1 d DU A .
H44 H 0.3246 0.1239 0.0904 0.094 Uiso 1 1 calc R . .
C45 C 0.2278(2) 0.06241(12) 0.0186(4) 0.0818(14) Uani 1 1 d DU A .
H45A H 0.2063 0.0608 0.0809 0.123 Uiso 1 1 calc R . .
H45B H 0.2343 0.0384 -0.0068 0.123 Uiso 1 1 calc R . .
H45C H 0.1952 0.0760 -0.0233 0.123 Uiso 1 1 calc R . .
C46 C 0.3371(3) 0.08542(12) -0.0670(3) 0.0721(13) Uani 1 1 d DU A .
H46A H 0.3840 0.0975 -0.0580 0.108 Uiso 1 1 calc R . .
H46B H 0.3054 0.0996 -0.1085 0.108 Uiso 1 1 calc R . .
H46C H 0.3451 0.0620 -0.0951 0.108 Uiso 1 1 calc R . .
C47 C 0.4467(2) -0.00837(9) 0.2015(2) 0.0449(9) Uani 1 1 d U . .
H47A H 0.4091 -0.0211 0.1693 0.054 Uiso 1 1 calc R A .
C48 C 0.5000 -0.02693(12) 0.2500 0.0443(12) Uani 1 2 d SU . .
C49 C 0.5000 -0.06512(14) 0.2500 0.0517(14) Uani 1 2 d SU . .
C50 C 0.5000 -0.09709(14) 0.2500 0.0512(13) Uani 1 2 d SU A .
C51 C 0.5000 -0.13337(13) 0.2500 0.0531(14) Uani 1 2 d SU . .
C52 C 0.5000 -0.16535(14) 0.2500 0.0540(14) Uani 1 2 d SU A .
C53 C 0.5000 -0.20388(12) 0.2500 0.0451(12) Uani 1 2 d SU . .
C54 C 0.5488(2) -0.22219(9) 0.3082(3) 0.0494(9) Uani 1 1 d U A .
H54A H 0.5819 -0.2096 0.3480 0.059 Uiso 1 1 calc R . .
C55 C 0.5484(2) -0.25918(9) 0.3075(3) 0.0513(10) Uani 1 1 d U . .
H55A H 0.5817 -0.2719 0.3467 0.062 Uiso 1 1 calc R A .
C56 C 0.5000 -0.27741(14) 0.2500 0.0543(14) Uani 1 2 d SU . .
H56A H 0.5000 -0.3027 0.2500 0.065 Uiso 1 2 calc SR . .
O57 O 0.5229(2) 0.25481(11) 0.2707(4) 0.0541(14) Uani 0.50 1 d PU A -1
C58 C 0.5125(6) 0.22084(17) 0.2651(8) 0.033(2) Uani 0.50 1 d PU A -1
C59 C 0.5694(7) 0.1962(4) 0.2873(12) 0.037(3) Uani 0.50 1 d PU A -1
C60 C 0.6348(5) 0.2072(2) 0.3214(5) 0.0387(16) Uani 0.50 1 d PU A -1
H60A H 0.6688 0.1893 0.3400 0.046 Uiso 0.50 1 calc PR A -1
N61 N 0.6553(5) 0.2406(2) 0.3309(5) 0.0353(17) Uani 0.50 1 d PU . -1
H61A H 0.6237 0.2572 0.3142 0.042 Uiso 0.50 1 calc PR . -1
O62 O 0.3094(7) 0.2700(3) 0.5315(8) 0.140(4) Uani 0.50 1 d PU B -1
C63 C 0.2522(12) 0.2615(5) 0.5915(13) 0.119(5) Uani 0.50 1 d PU B -1
H63A H 0.2486 0.2355 0.6025 0.142 Uiso 0.50 1 calc PR B -1
H63B H 0.2567 0.2740 0.6524 0.142 Uiso 0.50 1 calc PR B -1
C64 C 0.1945(16) 0.2741(5) 0.5379(17) 0.142(6) Uani 0.50 1 d PU B -1
H64A H 0.1494 0.2718 0.5747 0.170 Uiso 0.50 1 calc PR B -1
H64B H 0.2024 0.2997 0.5261 0.170 Uiso 0.50 1 calc PR B -1
O65 O 0.1835(7) 0.2578(4) 0.4548(8) 0.134(4) Uani 0.50 1 d PU B -1
C66 C 0.2516(15) 0.2580(6) 0.4110(18) 0.143(6) Uani 0.50 1 d PU B -1
H66A H 0.2467 0.2441 0.3522 0.172 Uiso 0.50 1 calc PR B -1
H66B H 0.2626 0.2829 0.3932 0.172 Uiso 0.50 1 calc PR B -1
C67 C 0.3088(14) 0.2455(5) 0.4585(18) 0.130(5) Uani 0.50 1 d PU B -1
H67A H 0.3539 0.2465 0.4216 0.156 Uiso 0.50 1 calc PR B -1
H67B H 0.3008 0.2209 0.4808 0.156 Uiso 0.50 1 calc PR B -1
O68 O 0.3193(8) 0.4818(4) 0.2033(11) 0.211(6) Uani 0.463(7) 1 d PU C 1
C69 C 0.3661(13) 0.4491(6) 0.2072(18) 0.210(8) Uani 0.463(7) 1 d PU C 1
H69A H 0.3355 0.4279 0.1943 0.252 Uiso 0.463(7) 1 calc PR C 1
H69B H 0.4034 0.4505 0.1581 0.252 Uiso 0.463(7) 1 calc PR C 1
C70 C 0.4001(14) 0.4454(8) 0.293(2) 0.225(8) Uani 0.463(7) 1 d PU C 1
H70A H 0.4243 0.4681 0.3101 0.269 Uiso 0.463(7) 1 calc PR C 1
H70B H 0.4384 0.4270 0.2889 0.269 Uiso 0.463(7) 1 calc PR C 1
O71 O 0.3490(12) 0.4353(6) 0.3713(15) 0.260(8) Uani 0.463(7) 1 d PU C 1
C72 C 0.3122(16) 0.4697(7) 0.379(2) 0.241(9) Uani 0.463(7) 1 d PU C 1
H72A H 0.2771 0.4693 0.4308 0.289 Uiso 0.463(7) 1 calc PR C 1
H72B H 0.3481 0.4889 0.3911 0.289 Uiso 0.463(7) 1 calc PR C 1
C73 C 0.2754(14) 0.4752(7) 0.292(2) 0.222(8) Uani 0.463(7) 1 d PU C 1
H73A H 0.2423 0.4957 0.2997 0.266 Uiso 0.463(7) 1 calc PR C 1
H73B H 0.2442 0.4541 0.2799 0.266 Uiso 0.463(7) 1 calc PR C 1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.055(3) 0.033(3) 0.102(5) 0.011(3) -0.032(3) -0.006(3)
C2 0.044(6) 0.033(6) 0.046(6) 0.015(6) -0.011(5) -0.004(4)
C3 0.046(5) 0.023(5) 0.045(7) 0.011(5) -0.013(5) -0.005(4)
C4 0.049(4) 0.036(4) 0.033(4) -0.008(3) -0.006(3) -0.001(3)
N5 0.046(4) 0.029(4) 0.055(4) -0.009(4) -0.011(3) -0.006(4)
O34 0.053(3) 0.029(3) 0.050(3) 0.000(2) -0.015(2) 0.005(2)
C35 0.050(7) 0.023(5) 0.039(5) 0.000(5) -0.003(5) 0.002(4)
C36 0.054(8) 0.027(3) 0.038(4) -0.006(5) -0.019(9) 0.000(4)
C37 0.054(4) 0.028(3) 0.036(4) -0.002(3) -0.009(3) -0.002(3)
N38 0.051(8) 0.032(3) 0.032(6) 0.002(3) -0.005(4) 0.002(3)
O57 0.049(4) 0.028(2) 0.085(4) -0.005(3) -0.024(3) -0.0011(19)
C58 0.049(6) 0.019(3) 0.030(7) -0.003(3) -0.007(4) -0.010(4)
C59 0.036(5) 0.032(5) 0.044(6) -0.003(6) -0.002(4) 0.000(4)
C60 0.051(4) 0.036(4) 0.030(4) -0.001(3) 0.004(3) -0.006(4)
N61 0.040(5) 0.027(4) 0.038(4) 0.005(4) -0.015(3) 0.004(3)
C6 0.059(2) 0.053(2) 0.032(2) -0.0014(17) -0.0013(17) 0.0208(18)
C7 0.064(2) 0.0373(19) 0.039(2) 0.0030(16) 0.0016(17) 0.0130(17)
C8 0.065(3) 0.050(2) 0.045(2) 0.0057(18) 0.0067(18) 0.0220(19)
C9 0.057(2) 0.051(2) 0.057(2) 0.0051(19) 0.0120(19) 0.0156(18)
C10A 0.080(3) 0.051(2) 0.104(4) 0.022(2) 0.026(3) 0.020(2)
O11A 0.068(3) 0.039(3) 0.085(4) 0.006(2) -0.012(2) 0.015(2)
C12A 0.078(5) 0.075(5) 0.155(8) -0.006(5) 0.018(4) 0.001(4)
C13A 0.115(8) 0.076(5) 0.109(5) 0.037(4) 0.056(5) 0.023(5)
C10B 0.080(3) 0.051(2) 0.104(4) 0.022(2) 0.026(3) 0.020(2)
O11B 0.185(15) 0.061(8) 0.135(13) -0.006(8) 0.038(12) 0.031(10)
C12B 0.105(8) 0.123(13) 0.116(15) 0.018(12) 0.008(9) -0.043(9)
C13B 0.073(10) 0.040(8) 0.100(7) 0.031(6) 0.018(7) 0.026(7)
C14 0.052(2) 0.042(2) 0.037(2) -0.0023(16) 0.0029(16) 0.0072(16)
C15 0.052(2) 0.041(2) 0.0320(19) 0.0033(15) -0.0010(16) 0.0106(16)
C16 0.055(2) 0.052(2) 0.043(2) 0.0011(18) 0.0044(17) 0.0118(18)
C17 0.058(2) 0.052(2) 0.046(2) 0.0048(18) -0.0003(18) 0.0120(19)
C18 0.061(2) 0.055(2) 0.048(2) 0.0012(19) 0.0007(19) 0.014(2)
C19 0.066(3) 0.051(2) 0.048(2) 0.0032(19) 0.0027(19) 0.016(2)
C20 0.058(2) 0.045(2) 0.038(2) -0.0015(16) 0.0048(17) 0.0141(17)
C21 0.060(2) 0.043(2) 0.064(3) -0.0067(19) -0.006(2) 0.0087(18)
C22 0.066(3) 0.050(2) 0.064(3) -0.004(2) -0.017(2) 0.0153(19)
C23 0.074(3) 0.050(2) 0.056(3) -0.002(2) -0.008(2) 0.020(2)
C24 0.078(3) 0.049(2) 0.048(2) -0.0101(19) -0.001(2) 0.008(2)
C25 0.059(2) 0.062(2) 0.042(2) -0.0034(19) -0.0065(18) 0.0110(19)
C26 0.059(2) 0.045(2) 0.039(2) 0.0033(16) 0.0001(17) 0.0058(17)
C27 0.048(2) 0.066(2) 0.036(2) -0.0015(18) -0.0032(16) 0.0050(18)
C28 0.061(2) 0.065(3) 0.043(2) 0.010(2) -0.0015(19) 0.006(2)
C29 0.060(2) 0.063(3) 0.050(2) 0.011(2) 0.0048(19) 0.008(2)
C30A 0.080(3) 0.084(3) 0.077(3) 0.004(3) 0.016(3) -0.017(2)
O31A 0.059(3) 0.052(3) 0.067(4) 0.007(3) -0.005(3) -0.009(2)
C32A 0.089(7) 0.069(5) 0.074(7) 0.017(5) 0.000(5) -0.009(4)
C33A 0.073(7) 0.089(6) 0.086(7) -0.004(6) 0.026(6) -0.018(5)
C30B 0.080(3) 0.084(3) 0.077(3) 0.004(3) 0.016(3) -0.017(2)
O31B 0.083(5) 0.078(5) 0.112(6) 0.013(4) 0.017(4) -0.031(4)
C32B 0.085(8) 0.183(11) 0.105(7) 0.069(8) 0.022(7) -0.009(7)
C33B 0.070(6) 0.145(9) 0.091(9) 0.002(8) 0.002(7) 0.017(6)
C39 0.066(3) 0.027(2) 0.039(3) 0.000 0.012(2) 0.000
C40 0.062(2) 0.0354(19) 0.0308(18) 0.0024(15) 0.0040(16) 0.0056(16)
C41 0.063(2) 0.0340(19) 0.039(2) -0.0040(16) -0.0003(18) 0.0018(17)
C42 0.064(2) 0.0334(19) 0.048(2) -0.0038(17) -0.0009(18) 0.0013(17)
C43 0.062(2) 0.036(2) 0.064(3) -0.0095(18) -0.0121(19) 0.0091(17)
O44 0.0600(17) 0.0374(14) 0.090(2) -0.0064(14) -0.0129(15) 0.0056(12)
C45 0.075(3) 0.058(3) 0.111(4) -0.012(3) -0.027(3) -0.006(2)
C46 0.097(3) 0.063(3) 0.055(3) 0.005(2) -0.017(2) 0.020(2)
C47 0.062(2) 0.0394(19) 0.0335(19) -0.0030(16) -0.0016(16) -0.0026(17)
C48 0.069(3) 0.031(2) 0.033(3) 0.000 0.001(2) 0.000
C49 0.079(4) 0.040(3) 0.036(3) 0.000 -0.004(3) 0.000
C50 0.077(4) 0.038(3) 0.038(3) 0.000 0.001(3) 0.000
C51 0.088(4) 0.034(3) 0.038(3) 0.000 0.004(3) 0.000
C52 0.084(4) 0.040(3) 0.039(3) 0.000 0.002(3) 0.000
C53 0.070(3) 0.031(2) 0.035(3) 0.000 0.002(2) 0.000
C54 0.064(2) 0.042(2) 0.043(2) -0.0009(17) 0.0041(18) -0.0019(17)
C55 0.058(2) 0.041(2) 0.055(2) 0.0048(18) 0.0050(19) 0.0056(17)
C56 0.065(4) 0.039(3) 0.060(4) 0.000 0.011(3) 0.000
O62 0.134(7) 0.188(10) 0.098(7) -0.010(7) 0.006(5) -0.075(8)
C63 0.111(9) 0.174(13) 0.070(7) -0.025(9) -0.015(5) -0.053(9)
C64 0.161(9) 0.152(13) 0.112(9) -0.025(10) -0.017(7) 0.004(12)
O65 0.113(6) 0.200(10) 0.088(7) -0.023(7) -0.042(5) 0.004(8)
C66 0.151(10) 0.173(14) 0.104(9) 0.003(10) -0.011(7) 0.013(12)
C67 0.121(8) 0.161(13) 0.108(10) -0.004(9) 0.003(8) -0.001(11)
O68 0.180(10) 0.252(12) 0.200(10) -0.074(9) -0.020(8) 0.102(9)
C69 0.199(14) 0.223(14) 0.206(11) -0.021(12) -0.016(10) 0.068(11)
C70 0.198(14) 0.240(16) 0.233(14) -0.002(12) -0.031(9) 0.038(11)
O71 0.282(14) 0.264(13) 0.233(12) 0.038(11) 0.003(10) 0.093(11)
C72 0.250(16) 0.242(15) 0.229(12) -0.001(14) -0.017(11) 0.067(12)
C73 0.200(14) 0.241(15) 0.225(13) -0.026(12) -0.018(9) 0.083(11)

_geom_special_details            
;
All esds 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.
;

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 C2 1.263(13) . ?
C2 C3 1.431(15) . ?
C2 C36 1.455(13) . ?
C3 C4 1.409(16) . ?
C3 C58 1.484(17) . ?
C4 N5 1.345(11) . ?
C4 H4A 0.9500 . ?
N5 C6 1.450(10) . ?
N5 H5A 0.8800 . ?
O34 C35 1.272(13) . ?
C35 C36 1.414(17) . ?
C35 C59 1.471(15) . ?
C36 C37 1.369(9) . ?
C37 N38 1.328(8) . ?
C37 H37A 0.9500 . ?
N38 C39 1.443(7) . ?
N38 H38A 0.8800 . ?
O57 C58 1.293(7) . ?
C58 C59 1.425(13) . ?
C59 C60 1.349(16) . ?
C60 N61 1.320(11) . ?
C60 H60A 0.9500 . ?
N61 C6 1.459(9) 2_655 ?
N61 H61A 0.8800 . ?
C6 C7 1.390(5) . ?
C6 C27 1.395(5) . ?
C6 N61 1.459(9) 2_655 ?
C7 C14 1.384(5) . ?
C7 C8 1.439(5) . ?
C8 C9 1.195(5) . ?
C9 C10A 1.474(5) . ?
C10A O11A 1.429(6) . ?
C10A C13A 1.444(8) . ?
C10A C12A 1.602(8) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14 C15 1.388(5) . ?
C14 H14A 0.9500 . ?
C15 C26 1.370(5) . ?
C15 C16 1.420(5) . ?
C16 C17 1.194(5) . ?
C17 C18 1.395(5) . ?
C18 C19 1.191(5) . ?
C19 C20 1.441(5) . ?
C20 C25 1.377(5) . ?
C20 C21 1.396(5) . ?
C21 C22 1.381(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.372(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.378(6) . ?
C23 H23A 0.9500 . ?
C24 C25 1.374(5) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 C27 1.399(5) . ?
C26 H26A 0.9500 . ?
C27 C28 1.447(6) . ?
C28 C29 1.177(5) . ?
C29 C30A 1.473(6) . ?
C30A C32A 1.465(9) . ?
C30A C33A 1.489(9) . ?
C30A O31A 1.567(7) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C39 C40 1.397(4) 2_655 ?
C39 C40 1.397(4) . ?
C39 N38 1.443(7) 2_655 ?
C40 C47 1.396(5) . ?
C40 C41 1.430(5) . ?
C41 C42 1.195(5) . ?
C42 C43 1.470(5) . ?
C43 O44 1.448(4) . ?
C43 C46 1.502(6) . ?
C43 C45 1.521(5) . ?
O44 H44 0.8400 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.376(4) . ?
C47 H47A 0.9500 . ?
C48 C47 1.376(4) 2_655 ?
C48 C49 1.436(7) . ?
C49 C50 1.202(7) . ?
C50 C51 1.364(7) . ?
C51 C52 1.202(7) . ?
C52 C53 1.449(7) . ?
C53 C54 1.391(4) 2_655 ?
C53 C54 1.391(4) . ?
C54 C55 1.391(5) . ?
C54 H54A 0.9500 . ?
C55 C56 1.379(5) . ?
C55 H55A 0.9500 . ?
C56 C55 1.379(5) 2_655 ?
C56 H56A 0.9500 . ?
O62 C67 1.39(2) . ?
O62 C63 1.40(2) . ?
C63 C64 1.38(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 O65 1.35(2) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
O65 C66 1.41(3) . ?
C66 C67 1.32(3) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
O68 C69 1.50(2) . ?
O68 C73 1.53(3) . ?
C69 C70 1.37(3) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 O71 1.51(3) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
O71 C72 1.46(3) . ?
C72 C73 1.42(3) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C2 C3 119.9(11) . . ?
O1 C2 C36 121.0(11) . . ?
C3 C2 C36 119.1(11) . . ?
C4 C3 C2 123.5(12) . . ?
C4 C3 C58 116.5(7) . . ?
C2 C3 C58 119.9(11) . . ?
N5 C4 C3 121.5(9) . . ?
N5 C4 H4A 119.2 . . ?
C3 C4 H4A 119.2 . . ?
C4 N5 C6 120.3(8) . . ?
C4 N5 H5A 119.8 . . ?
C6 N5 H5A 119.8 . . ?
O34 C35 C36 121.4(8) . . ?
O34 C35 C59 118.2(12) . . ?
C36 C35 C59 120.4(11) . . ?
C37 C36 C35 123.1(9) . . ?
C37 C36 C2 115.7(9) . . ?
C35 C36 C2 121.2(7) . . ?
N38 C37 C36 122.5(7) . . ?
N38 C37 H37A 118.7 . . ?
C36 C37 H37A 118.7 . . ?
C37 N38 C39 123.9(5) . . ?
C37 N38 H38A 118.1 . . ?
C39 N38 H38A 118.1 . . ?
O57 C58 C59 121.5(9) . . ?
O57 C58 C3 118.4(8) . . ?
C59 C58 C3 120.0(7) . . ?
C60 C59 C58 121.6(11) . . ?
C60 C59 C35 119.1(11) . . ?
C58 C59 C35 119.1(11) . . ?
N61 C60 C59 125.2(9) . . ?
N61 C60 H60A 117.4 . . ?
C59 C60 H60A 117.4 . . ?
C60 N61 C6 125.2(8) . 2_655 ?
C60 N61 H61A 117.4 . . ?
C6 N61 H61A 117.4 2_655 . ?
C7 C6 C27 120.4(3) . . ?
C7 C6 N5 106.3(5) . . ?
C27 C6 N5 133.2(5) . . ?
C7 C6 N61 133.0(5) . 2_655 ?
C27 C6 N61 106.4(4) . 2_655 ?
C14 C7 C6 119.2(3) . . ?
C14 C7 C8 118.9(4) . . ?
C6 C7 C8 121.9(3) . . ?
C9 C8 C7 178.0(4) . . ?
C8 C9 C10A 178.4(4) . . ?
O11A C10A C13A 114.0(5) . . ?
O11A C10A C9 109.2(4) . . ?
C13A C10A C9 112.4(4) . . ?
O11A C10A C12A 106.2(5) . . ?
C13A C10A C12A 108.7(6) . . ?
C9 C10A C12A 105.8(5) . . ?
C10A C12A H12A 109.5 . . ?
C10A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C10A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C10A C13A H13A 109.5 . . ?
C10A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C10A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C7 C14 C15 121.2(3) . . ?
C7 C14 H14A 119.4 . . ?
C15 C14 H14A 119.4 . . ?
C26 C15 C14 119.2(3) . . ?
C26 C15 C16 118.8(3) . . ?
C14 C15 C16 122.0(3) . . ?
C17 C16 C15 173.6(4) . . ?
C16 C17 C18 174.9(4) . . ?
C19 C18 C17 175.0(5) . . ?
C18 C19 C20 177.0(5) . . ?
C25 C20 C21 119.9(3) . . ?
C25 C20 C19 119.6(4) . . ?
C21 C20 C19 120.4(3) . . ?
C22 C21 C20 119.2(4) . . ?
C22 C21 H21A 120.4 . . ?
C20 C21 H21A 120.4 . . ?
C23 C22 C21 120.7(4) . . ?
C23 C22 H22A 119.7 . . ?
C21 C22 H22A 119.7 . . ?
C22 C23 C24 119.7(4) . . ?
C22 C23 H23A 120.1 . . ?
C24 C23 H23A 120.1 . . ?
C25 C24 C23 120.5(4) . . ?
C25 C24 H24A 119.7 . . ?
C23 C24 H24A 119.7 . . ?
C24 C25 C20 119.9(4) . . ?
C24 C25 H25A 120.0 . . ?
C20 C25 H25A 120.0 . . ?
C15 C26 C27 121.2(3) . . ?
C15 C26 H26A 119.4 . . ?
C27 C26 H26A 119.4 . . ?
C6 C27 C26 118.8(3) . . ?
C6 C27 C28 122.8(3) . . ?
C26 C27 C28 118.4(4) . . ?
C29 C28 C27 178.9(4) . . ?
C28 C29 C30A 175.5(5) . . ?
C32A C30A C29 117.5(5) . . ?
C32A C30A C33A 118.5(7) . . ?
C29 C30A C33A 107.6(6) . . ?
C32A C30A O31A 103.4(6) . . ?
C29 C30A O31A 104.7(4) . . ?
C33A C30A O31A 103.0(6) . . ?
C30A C32A H32A 109.5 . . ?
C30A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C30A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C30A C33A H33A 109.5 . . ?
C30A C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
C30A C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C40 C39 C40 120.3(4) 2_655 . ?
C40 C39 N38 107.0(3) 2_655 . ?
C40 C39 N38 132.7(3) . . ?
C40 C39 N38 132.7(3) 2_655 2_655 ?
C40 C39 N38 107.0(3) . 2_655 ?
C47 C40 C39 118.8(3) . . ?
C47 C40 C41 119.0(3) . . ?
C39 C40 C41 122.2(3) . . ?
C42 C41 C40 177.0(4) . . ?
C41 C42 C43 176.7(4) . . ?
O44 C43 C42 108.7(3) . . ?
O44 C43 C46 109.4(3) . . ?
C42 C43 C46 110.0(3) . . ?
O44 C43 C45 105.4(3) . . ?
C42 C43 C45 110.3(3) . . ?
C46 C43 C45 112.9(4) . . ?
C43 O44 H44 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C40 121.5(4) . . ?
C48 C47 H47A 119.3 . . ?
C40 C47 H47A 119.3 . . ?
C47 C48 C47 119.1(4) 2_655 . ?
C47 C48 C49 120.5(2) 2_655 . ?
C47 C48 C49 120.5(2) . . ?
C50 C49 C48 180.000(1) . . ?
C49 C50 C51 180.000(1) . . ?
C52 C51 C50 180.000(1) . . ?
C51 C52 C53 180.000(1) . . ?
C54 C53 C54 120.7(4) 2_655 . ?
C54 C53 C52 119.7(2) 2_655 . ?
C54 C53 C52 119.7(2) . . ?
C53 C54 C55 119.2(4) . . ?
C53 C54 H54A 120.4 . . ?
C55 C54 H54A 120.4 . . ?
C56 C55 C54 120.3(4) . . ?
C56 C55 H55A 119.9 . . ?
C54 C55 H55A 119.9 . . ?
C55 C56 C55 120.4(5) . 2_655 ?
C55 C56 H56A 119.8 . . ?
C55 C56 H56A 119.8 2_655 . ?
C67 O62 C63 108.1(13) . . ?
C64 C63 O62 99.1(19) . . ?
C64 C63 H63A 112.0 . . ?
O62 C63 H63A 112.0 . . ?
C64 C63 H63B 112.0 . . ?
O62 C63 H63B 112.0 . . ?
H63A C63 H63B 109.6 . . ?
O65 C64 C63 115.7(18) . . ?
O65 C64 H64A 108.4 . . ?
C63 C64 H64A 108.4 . . ?
O65 C64 H64B 108.4 . . ?
C63 C64 H64B 108.4 . . ?
H64A C64 H64B 107.4 . . ?
C64 O65 C66 105.6(18) . . ?
C67 C66 O65 118(2) . . ?
C67 C66 H66A 107.8 . . ?
O65 C66 H66A 107.8 . . ?
C67 C66 H66B 107.8 . . ?
O65 C66 H66B 107.8 . . ?
H66A C66 H66B 107.1 . . ?
C66 C67 O62 98.2(19) . . ?
C66 C67 H67A 112.1 . . ?
O62 C67 H67A 112.1 . . ?
C66 C67 H67B 112.1 . . ?
O62 C67 H67B 112.1 . . ?
H67A C67 H67B 109.8 . . ?
C69 O68 C73 98.3(18) . . ?
C70 C69 O68 111(2) . . ?
C70 C69 H69A 109.3 . . ?
O68 C69 H69A 109.3 . . ?
C70 C69 H69B 109.3 . . ?
O68 C69 H69B 109.3 . . ?
H69A C69 H69B 108.0 . . ?
C69 C70 O71 114(2) . . ?
C69 C70 H70A 108.8 . . ?
O71 C70 H70A 108.8 . . ?
C69 C70 H70B 108.8 . . ?
O71 C70 H70B 108.8 . . ?
H70A C70 H70B 107.7 . . ?
C72 O71 C70 97(2) . . ?
C73 C72 O71 106(2) . . ?
C73 C72 H72A 110.5 . . ?
O71 C72 H72A 110.5 . . ?
C73 C72 H72B 110.5 . . ?
O71 C72 H72B 110.5 . . ?
H72A C72 H72B 108.7 . . ?
C72 C73 O68 120(2) . . ?
C72 C73 H73A 107.4 . . ?
O68 C73 H73A 107.4 . . ?
C72 C73 H73B 107.4 . . ?
O68 C73 H73B 107.4 . . ?
H73A C73 H73B 106.9 . . ?

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
O1 C2 C3 C4 -1(3) . . . . ?
C36 C2 C3 C4 179.4(17) . . . . ?
O1 C2 C3 C58 177.5(14) . . . . ?
C36 C2 C3 C58 -3(3) . . . . ?
C2 C3 C4 N5 -3(2) . . . . ?
C58 C3 C4 N5 179.1(11) . . . . ?
C3 C4 N5 C6 -174.8(11) . . . . ?
O34 C35 C36 C37 -3(3) . . . . ?
C59 C35 C36 C37 -179.8(18) . . . . ?
O34 C35 C36 C2 176.2(13) . . . . ?
C59 C35 C36 C2 -1(3) . . . . ?
O1 C2 C36 C37 -1(3) . . . . ?
C3 C2 C36 C37 179.4(17) . . . . ?
O1 C2 C36 C35 -179.8(15) . . . . ?
C3 C2 C36 C35 0(3) . . . . ?
C35 C36 C37 N38 -3(3) . . . . ?
C2 C36 C37 N38 178.1(14) . . . . ?
C36 C37 N38 C39 -176.5(16) . . . . ?
C4 C3 C58 O57 -1(2) . . . . ?
C2 C3 C58 O57 -179.3(14) . . . . ?
C4 C3 C58 C59 -176.3(9) . . . . ?
C2 C3 C58 C59 5(3) . . . . ?
O57 C58 C59 C60 5(2) . . . . ?
C3 C58 C59 C60 179.8(8) . . . . ?
O57 C58 C59 C35 179.0(13) . . . . ?
C3 C58 C59 C35 -6(3) . . . . ?
O34 C35 C59 C60 1(2) . . . . ?
C36 C35 C59 C60 178.0(18) . . . . ?
O34 C35 C59 C58 -173.3(14) . . . . ?
C36 C35 C59 C58 4(3) . . . . ?
C58 C59 C60 N61 -6(2) . . . . ?
C35 C59 C60 N61 -179.8(11) . . . . ?
C59 C60 N61 C6 -179.3(11) . . . 2_655 ?
C4 N5 C6 C7 -157.8(7) . . . . ?
C4 N5 C6 C27 26.6(11) . . . . ?
C4 N5 C6 N61 7.0(8) . . . 2_655 ?
C27 C6 C7 C14 -0.1(5) . . . . ?
N5 C6 C7 C14 -176.3(4) . . . . ?
N61 C6 C7 C14 174.0(5) 2_655 . . . ?
C27 C6 C7 C8 -178.4(3) . . . . ?
N5 C6 C7 C8 5.4(6) . . . . ?
N61 C6 C7 C8 -4.3(7) 2_655 . . . ?
C6 C7 C14 C15 -1.2(5) . . . . ?
C8 C7 C14 C15 177.2(3) . . . . ?
C7 C14 C15 C26 1.4(5) . . . . ?
C7 C14 C15 C16 -176.1(3) . . . . ?
C25 C20 C21 C22 -0.1(6) . . . . ?
C19 C20 C21 C22 -177.3(4) . . . . ?
C20 C21 C22 C23 -0.1(6) . . . . ?
C21 C22 C23 C24 0.2(6) . . . . ?
C22 C23 C24 C25 -0.3(6) . . . . ?
C23 C24 C25 C20 0.2(6) . . . . ?
C21 C20 C25 C24 0.0(6) . . . . ?
C19 C20 C25 C24 177.2(4) . . . . ?
C14 C15 C26 C27 -0.4(5) . . . . ?
C16 C15 C26 C27 177.2(3) . . . . ?
C7 C6 C27 C26 1.1(5) . . . . ?
N5 C6 C27 C26 176.1(5) . . . . ?
N61 C6 C27 C26 -174.4(4) 2_655 . . . ?
C7 C6 C27 C28 -178.7(4) . . . . ?
N5 C6 C27 C28 -3.7(8) . . . . ?
N61 C6 C27 C28 5.8(6) 2_655 . . . ?
C15 C26 C27 C6 -0.8(5) . . . . ?
C15 C26 C27 C28 179.0(3) . . . . ?
C37 N38 C39 C40 -163.7(10) . . . 2_655 ?
C37 N38 C39 C40 18.2(16) . . . . ?
C37 N38 C39 N38 10.0(14) . . . 2_655 ?
C40 C39 C40 C47 1.5(2) 2_655 . . . ?
N38 C39 C40 C47 179.4(8) . . . . ?
N38 C39 C40 C47 -176.9(6) 2_655 . . . ?
C40 C39 C40 C41 -177.2(4) 2_655 . . . ?
N38 C39 C40 C41 0.7(9) . . . . ?
N38 C39 C40 C41 4.4(7) 2_655 . . . ?
C39 C40 C47 C48 -3.1(5) . . . . ?
C41 C40 C47 C48 175.6(3) . . . . ?
C40 C47 C48 C47 1.6(2) . . . 2_655 ?
C40 C47 C48 C49 -178.4(2) . . . . ?
C54 C53 C54 C55 0.2(2) 2_655 . . . ?
C52 C53 C54 C55 -179.8(2) . . . . ?
C53 C54 C55 C56 -0.4(5) . . . . ?
C54 C55 C56 C55 0.2(2) . . . 2_655 ?
C67 O62 C63 C64 -76(2) . . . . ?
O62 C63 C64 O65 63(2) . . . . ?
C63 C64 O65 C66 -51(3) . . . . ?
C64 O65 C66 C67 52(3) . . . . ?
O65 C66 C67 O62 -63(2) . . . . ?
C63 O62 C67 C66 75(2) . . . . ?
C73 O68 C69 C70 -52(3) . . . . ?
O68 C69 C70 O71 71(3) . . . . ?
C69 C70 O71 C72 -72(3) . . . . ?
C70 O71 C72 C73 64(3) . . . . ?
O71 C72 C73 O68 -68(3) . . . . ?
C69 O68 C73 C72 55(3) . . . . ?

#===END

data_06129
_database_code_depnum_ccdc_archive 'CCDC 629040'

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C75 H69 N3 O9, 2.25 C6 H5 Cl'
_chemical_formula_sum            'C88.50 H80.25 Cl2.25 N3 O9'
_chemical_formula_weight         1409.57

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           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.785(4)
_cell_length_b                   18.741(7)
_cell_length_c                   19.655(7)
_cell_angle_alpha                79.619(8)
_cell_angle_beta                 89.361(8)
_cell_angle_gamma                76.270(8)
_cell_volume                     3794(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    129(2)
_cell_measurement_reflns_used    1017
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      23.46

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1485
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9622
_exptl_absorpt_correction_T_max  0.9954
_exptl_absorpt_process_details   
;Data were corrected for absorption, interframe scaling differences, and other
systematic errors via SADABS 2006/1 (Sheldrick, 2006).
;

_diffrn_ambient_temperature      129(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 44.52
_diffrn_standards_number         74
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  1224
_diffrn_standards_decay_%        0.
_diffrn_reflns_number            52008
_diffrn_reflns_av_R_equivalents  0.1081
_diffrn_reflns_av_sigmaI/netI    0.0948
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_full        25.13
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_reflns_number_total             13459
_reflns_number_gt                7129
_reflns_threshold_expression     'I > 2\s(I)'

_computing_data_collection       'SMART 5.632 (Bruker, 2005)'
_computing_cell_refinement       'SAINT 6.45 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_atom_sites_special_details      
;Although most hydrogen sites were computed based on molecular geometry, many
corresponded closely to difference peaks. This is important because the
hydrogen sites for the hydroxyl groups were taken from difference maps, that
being the most reliable way to position those sites in this structure.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; calc
[\s^2^(Fo^2^)+4Fo^2^+(0.07Fo^2^)^2^]^-1^
;
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13459
_refine_ls_number_parameters     1228
_refine_ls_number_restraints     1348
_refine_ls_R_factor_all          0.1586
_refine_ls_R_factor_gt           0.0776
_refine_ls_wR_factor_ref         0.2099
_refine_ls_wR_factor_gt          0.1701
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.062

_refine_special_details          
;
Refinement of F^2^ against all reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.

The structure exhibits several distinct disorders. First, it exhibits the
"core disorder" common to many structures of its class of compounds, in which
two orientations of the coplanar central region of the molecule (atoms
O(1) - N(5), O(30) - N(34), and O(59) - N(63) in this case) are disordered
with each other. The two orientations are related to each other by a
non-crystallographic twofold rotation about an axis lying in the plane of the
core. Second, the structure exhibits a slight disorder in the terminal phenyl
group of one of the molecular arms, where the two alternative positions are
mutually coplanar and mostly overlapping; it could have been adequately
modeled by hyperelongated atomic displacement ellipsoids, but the chosen
disorder model is more reflective of the true nature of the structure (as we
believe it to be). Third, all three chlorobenzene solvent molecules are
disordered as if by inversion through their molecular centroids (including
hydrogen atoms); in one of the three cases, the centroid is at a
crystallographic inversion center. Finally, two of the three solvent
positions are only partially occupied. Geometric and thermal displacement
restraints were applied to stabilize refinement against the effects of high
correlations among the atomic parameters of many of these disordered groups.

Most hydrogen positions were refined with a riding model, being well
established by molecular geometry, but the hydrogen atoms of the six
hydroxyl groups were freely refined as isotropic contributors. In this way
the positions of the hydroxyl hydrogen atoms are confidently assigned in the
final model.
;

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
O1A O 0.7515(5) 0.5056(3) 0.7901(3) 0.0320(14) Uani 0.569(5) 1 d PU A 1
C2A C 0.7518(18) 0.4410(7) 0.7800(6) 0.023(2) Uani 0.569(5) 1 d PU A 1
C3A C 0.7316(18) 0.3845(8) 0.8348(6) 0.024(2) Uani 0.569(5) 1 d PU A 1
C4A C 0.7060(6) 0.3992(4) 0.9017(4) 0.0244(16) Uani 0.569(5) 1 d PU A 1
H4AA H 0.6911 0.3600 0.9363 0.029 Uiso 0.569(5) 1 calc PR A 1
N5A N 0.7016(10) 0.4643(5) 0.9193(5) 0.026(2) Uani 0.569(5) 1 d PU A 1
H5AA H 0.7173 0.5000 0.8872 0.031 Uiso 0.569(5) 1 calc PR A 1
O30A O 0.7139(5) 0.2597(3) 0.8738(3) 0.0324(14) Uani 0.569(5) 1 d PU A 1
C31A C 0.7286(16) 0.3101(6) 0.8244(6) 0.026(2) Uani 0.569(5) 1 d PU A 1
C32A C 0.7410(14) 0.2944(7) 0.7553(6) 0.024(2) Uani 0.569(5) 1 d PU A 1
C33A C 0.7010(7) 0.2360(4) 0.7360(4) 0.0266(17) Uani 0.569(5) 1 d PU A 1
H33A H 0.7035 0.2326 0.6883 0.032 Uiso 0.569(5) 1 calc PR A 1
N34A N 0.6580(10) 0.1829(6) 0.7802(4) 0.028(2) Uani 0.569(5) 1 d PU A 1
H34A H 0.6659 0.1797 0.8253 0.033 Uiso 0.569(5) 1 calc PR A 1
O59A O 0.7922(5) 0.3324(3) 0.6390(3) 0.0325(14) Uani 0.569(5) 1 d PU A 1
C60A C 0.7702(15) 0.3494(7) 0.6988(5) 0.0222(19) Uani 0.569(5) 1 d PU A 1
C61A C 0.771(2) 0.4221(6) 0.7094(7) 0.023(2) Uani 0.569(5) 1 d PU A 1
C62A C 0.7957(6) 0.4778(5) 0.6582(4) 0.0246(17) Uani 0.569(5) 1 d PU A 1
H62A H 0.7974 0.5245 0.6700 0.030 Uiso 0.569(5) 1 calc PR A 1
N63A N 0.8169(9) 0.4685(5) 0.5938(5) 0.027(2) Uani 0.569(5) 1 d PU A 1
H63A H 0.8200 0.4241 0.5841 0.032 Uiso 0.569(5) 1 calc PR A 1
O1B O 0.7735(6) 0.5115(4) 0.7405(4) 0.0290(17) Uani 0.431(5) 1 d PU A 2
C2B C 0.765(2) 0.4431(9) 0.7533(8) 0.021(2) Uani 0.431(5) 1 d PU A 2
C3B C 0.780(3) 0.3982(10) 0.7004(7) 0.022(3) Uani 0.431(5) 1 d PU A 2
C4B C 0.8011(8) 0.4286(6) 0.6324(6) 0.023(2) Uani 0.431(5) 1 d PU A 2
H4BA H 0.8041 0.3981 0.5984 0.028 Uiso 0.431(5) 1 calc PR A 2
N5B N 0.8170(11) 0.4967(7) 0.6117(6) 0.025(2) Uani 0.431(5) 1 d PU A 2
H5BA H 0.8167 0.5255 0.6426 0.030 Uiso 0.431(5) 1 calc PR A 2
O30B O 0.7755(6) 0.2840(4) 0.6673(3) 0.0299(18) Uani 0.431(5) 1 d PU A 2
C31B C 0.7614(19) 0.3229(8) 0.7161(8) 0.023(3) Uani 0.431(5) 1 d PU A 2
C32B C 0.7215(18) 0.2942(8) 0.7816(8) 0.021(3) Uani 0.431(5) 1 d PU A 2
C33B C 0.6735(9) 0.2311(6) 0.7967(5) 0.028(2) Uani 0.431(5) 1 d PU A 2
H33B H 0.6438 0.2172 0.8417 0.034 Uiso 0.431(5) 1 calc PR A 2
N34B N 0.6684(13) 0.1897(7) 0.7491(6) 0.022(3) Uani 0.431(5) 1 d PU A 2
H34B H 0.7116 0.1984 0.7115 0.026 Uiso 0.431(5) 1 calc PR A 2
O59B O 0.7030(7) 0.3059(4) 0.9011(3) 0.0315(19) Uani 0.431(5) 1 d PU A 2
C60B C 0.724(2) 0.3356(10) 0.8387(6) 0.023(3) Uani 0.431(5) 1 d PU A 2
C61B C 0.743(3) 0.4085(10) 0.8243(9) 0.026(3) Uani 0.431(5) 1 d PU A 2
C62B C 0.7259(9) 0.4551(6) 0.8730(5) 0.026(2) Uani 0.431(5) 1 d PU A 2
H62B H 0.7351 0.5048 0.8590 0.031 Uiso 0.431(5) 1 calc PR A 2
N63B N 0.6970(12) 0.4334(7) 0.9386(6) 0.023(3) Uani 0.431(5) 1 d PU A 2
H63B H 0.6927 0.3867 0.9520 0.027 Uiso 0.431(5) 1 calc PR A 2
C6 C 0.6729(4) 0.4816(3) 0.9877(2) 0.0304(10) Uani 1 1 d . . .
C7 C 0.6375(4) 0.5590(2) 0.9830(2) 0.0275(9) Uani 1 1 d . A .
C8 C 0.6252(4) 0.6079(3) 0.9167(2) 0.0322(10) Uani 1 1 d . . .
C9 C 0.6195(4) 0.6468(2) 0.8608(2) 0.0302(10) Uani 1 1 d . A .
C10 C 0.6069(4) 0.6927(2) 0.7910(2) 0.0289(9) Uani 1 1 d . . .
O11 O 0.7060(3) 0.65908(18) 0.74922(15) 0.0361(7) Uani 1 1 d . A .
H11 H 0.721(4) 0.606(3) 0.757(2) 0.051(14) Uiso 1 1 d . . .
C12 C 0.6266(5) 0.7697(3) 0.7937(3) 0.0468(12) Uani 1 1 d . A .
H12A H 0.7101 0.7647 0.8157 0.070 Uiso 1 1 calc R . .
H12B H 0.5593 0.7957 0.8205 0.070 Uiso 1 1 calc R . .
H12C H 0.6233 0.7983 0.7465 0.070 Uiso 1 1 calc R . .
C13 C 0.4774(4) 0.6964(3) 0.7586(2) 0.0413(12) Uani 1 1 d . A .
H13A H 0.4684 0.6456 0.7584 0.062 Uiso 1 1 calc R . .
H13B H 0.4711 0.7241 0.7109 0.062 Uiso 1 1 calc R . .
H13C H 0.4094 0.7218 0.7855 0.062 Uiso 1 1 calc R . .
C14 C 0.6128(4) 0.5900(2) 1.0425(2) 0.0279(9) Uani 1 1 d . . .
H14A H 0.5881 0.6428 1.0385 0.033 Uiso 1 1 calc R A .
C15 C 0.6237(4) 0.5451(2) 1.1078(2) 0.0251(9) Uani 1 1 d . A .
C16 C 0.6049(4) 0.5786(2) 1.1715(2) 0.0264(9) Uani 1 1 d . . .
C17 C 0.6237(4) 0.6499(2) 1.1706(2) 0.0295(10) Uani 1 1 d . A .
H17A H 0.6458 0.6775 1.1287 0.035 Uiso 1 1 calc R . .
C18 C 0.6106(4) 0.6810(3) 1.2297(2) 0.0338(10) Uani 1 1 d . . .
H18A H 0.6242 0.7295 1.2282 0.041 Uiso 1 1 calc R A .
C19 C 0.5776(4) 0.6417(3) 1.2913(2) 0.0365(11) Uani 1 1 d . A .
H19A H 0.5694 0.6629 1.3321 0.044 Uiso 1 1 calc R . .
C20 C 0.5572(4) 0.5721(3) 1.2927(2) 0.0363(11) Uani 1 1 d . . .
H20A H 0.5335 0.5453 1.3345 0.044 Uiso 1 1 calc R A .
C21 C 0.5705(4) 0.5402(2) 1.2337(2) 0.0321(10) Uani 1 1 d . A .
H21A H 0.5561 0.4918 1.2357 0.039 Uiso 1 1 calc R . .
C22 C 0.6575(4) 0.4679(2) 1.1120(2) 0.0299(10) Uani 1 1 d . . .
H22A H 0.6634 0.4363 1.1561 0.036 Uiso 1 1 calc R A .
C23 C 0.6830(4) 0.4356(2) 1.0528(2) 0.0307(10) Uani 1 1 d . A .
C24 C 0.7241(4) 0.3556(3) 1.0600(2) 0.0347(11) Uani 1 1 d . . .
C25 C 0.7603(4) 0.2900(3) 1.0619(2) 0.0350(10) Uani 1 1 d . A .
C26 C 0.8088(5) 0.2095(3) 1.0599(2) 0.0409(11) Uani 1 1 d . . .
O27 O 0.7377(3) 0.18952(18) 1.00733(17) 0.0405(8) Uani 1 1 d . A .
H27 H 0.732(5) 0.221(3) 0.967(3) 0.060(17) Uiso 1 1 d . . .
C28 C 0.7877(7) 0.1621(3) 1.1275(3) 0.0692(18) Uani 1 1 d . A .
H28A H 0.6965 0.1734 1.1372 0.104 Uiso 1 1 calc R . .
H28B H 0.8358 0.1730 1.1648 0.104 Uiso 1 1 calc R . .
H28C H 0.8170 0.1092 1.1244 0.104 Uiso 1 1 calc R . .
C29 C 0.9498(5) 0.1947(3) 1.0409(3) 0.0605(15) Uani 1 1 d . A .
H29A H 0.9588 0.2272 0.9971 0.091 Uiso 1 1 calc R . .
H29B H 0.9803 0.1423 1.0360 0.091 Uiso 1 1 calc R . .
H29C H 1.0002 0.2050 1.0775 0.091 Uiso 1 1 calc R . .
C35 C 0.5998(4) 0.1322(2) 0.7527(2) 0.0320(10) Uani 1 1 d . . .
C36 C 0.5157(4) 0.1054(2) 0.8006(2) 0.0318(10) Uani 1 1 d . A .
C37 C 0.4940(4) 0.1270(2) 0.8670(2) 0.0346(10) Uani 1 1 d . . .
C38 C 0.4701(4) 0.1418(2) 0.9231(2) 0.0338(10) Uani 1 1 d . A .
C39 C 0.4342(4) 0.1573(2) 0.9929(2) 0.0372(11) Uani 1 1 d . . .
O40 O 0.4715(4) 0.22253(18) 1.00426(17) 0.0406(8) Uani 1 1 d . A .
H40 H 0.545(5) 0.217(3) 1.005(3) 0.054(19) Uiso 1 1 d . . .
C41 C 0.2888(5) 0.1767(3) 0.9964(3) 0.0560(14) Uani 1 1 d . A .
H41A H 0.2526 0.2198 0.9602 0.084 Uiso 1 1 calc R . .
H41B H 0.2641 0.1888 1.0418 0.084 Uiso 1 1 calc R . .
H41C H 0.2564 0.1339 0.9893 0.084 Uiso 1 1 calc R . .
C42 C 0.4962(5) 0.0906(3) 1.0480(2) 0.0457(12) Uani 1 1 d . A .
H42A H 0.5892 0.0801 1.0442 0.069 Uiso 1 1 calc R . .
H42B H 0.4661 0.0468 1.0413 0.069 Uiso 1 1 calc R . .
H42C H 0.4732 0.1018 1.0939 0.069 Uiso 1 1 calc R . .
C43 C 0.4507(4) 0.0540(2) 0.7831(2) 0.0335(10) Uani 1 1 d . . .
H43A H 0.3947 0.0355 0.8156 0.040 Uiso 1 1 calc R A .
C44 C 0.4650(4) 0.0293(2) 0.7204(2) 0.0300(10) Uani 1 1 d . A .
C45 C 0.3931(4) -0.0231(2) 0.7013(2) 0.0334(10) Uani 1 1 d . . .
C46 C 0.2705(5) -0.0224(3) 0.7246(2) 0.0422(12) Uani 1 1 d . A .
H46A H 0.2327 0.0116 0.7537 0.051 Uiso 1 1 calc R . .
C47 C 0.2026(5) -0.0708(3) 0.7058(2) 0.0512(14) Uani 1 1 d . . .
H47A H 0.1192 -0.0700 0.7223 0.061 Uiso 1 1 calc R A .
C48 C 0.2561(6) -0.1195(3) 0.6636(2) 0.0524(14) Uani 1 1 d . A .
H48A H 0.2098 -0.1527 0.6510 0.063 Uiso 1 1 calc R . .
C49 C 0.3771(5) -0.1209(3) 0.6389(2) 0.0490(13) Uani 1 1 d . . .
H49A H 0.4133 -0.1544 0.6091 0.059 Uiso 1 1 calc R A .
C50 C 0.4455(5) -0.0730(2) 0.6582(2) 0.0408(11) Uani 1 1 d . A .
H50A H 0.5291 -0.0744 0.6417 0.049 Uiso 1 1 calc R . .
C51 C 0.5517(4) 0.0547(2) 0.6750(2) 0.0338(10) Uani 1 1 d . . .
H51A H 0.5647 0.0378 0.6321 0.041 Uiso 1 1 calc R A .
C52 C 0.6199(4) 0.1044(2) 0.6910(2) 0.0330(10) Uani 1 1 d . A .
C53 C 0.7146(4) 0.1243(2) 0.6429(2) 0.0382(11) Uani 1 1 d . . .
C54 C 0.7964(4) 0.1388(2) 0.6054(2) 0.0329(10) Uani 1 1 d . A .
C55 C 0.9010(4) 0.1589(2) 0.5628(2) 0.0338(10) Uani 1 1 d . . .
O56 O 0.8760(3) 0.23910(18) 0.54581(16) 0.0394(8) Uani 1 1 d . A .
H56 H 0.857(5) 0.256(3) 0.585(3) 0.062(17) Uiso 1 1 d . . .
C57 C 0.9030(5) 0.1326(3) 0.4948(2) 0.0519(14) Uani 1 1 d . A .
H57A H 0.8202 0.1541 0.4704 0.078 Uiso 1 1 calc R . .
H57B H 0.9197 0.0780 0.5032 0.078 Uiso 1 1 calc R . .
H57C H 0.9704 0.1486 0.4666 0.078 Uiso 1 1 calc R . .
C58 C 1.0269(4) 0.1268(3) 0.6020(3) 0.0489(13) Uani 1 1 d . A .
H58A H 1.0228 0.1442 0.6463 0.073 Uiso 1 1 calc R . .
H58B H 1.0950 0.1432 0.5748 0.073 Uiso 1 1 calc R . .
H58C H 1.0447 0.0721 0.6106 0.073 Uiso 1 1 calc R . .
C64 C 0.8352(4) 0.5260(2) 0.5385(2) 0.0334(11) Uani 1 1 d . . .
C65 C 0.8896(4) 0.5868(2) 0.5374(2) 0.0314(10) Uani 1 1 d D A .
C66 C 0.9357(4) 0.6042(3) 0.5994(2) 0.0384(11) Uani 1 1 d . . .
C67 C 0.9759(4) 0.6210(3) 0.6489(2) 0.0374(11) Uani 1 1 d . A .
C68 C 1.0280(4) 0.6406(3) 0.7109(2) 0.0405(11) Uani 1 1 d . . .
O69 O 0.9380(3) 0.7002(2) 0.73268(18) 0.0484(9) Uani 1 1 d . A .
H69 H 0.861(9) 0.693(5) 0.737(5) 0.18(4) Uiso 1 1 d . . .
C70 C 1.0584(5) 0.5730(3) 0.7681(3) 0.0567(14) Uani 1 1 d . A .
H70A H 0.9808 0.5554 0.7795 0.085 Uiso 1 1 calc R . .
H70B H 1.0911 0.5865 0.8092 0.085 Uiso 1 1 calc R . .
H70C H 1.1233 0.5333 0.7530 0.085 Uiso 1 1 calc R . .
C71 C 1.1474(5) 0.6697(4) 0.6921(3) 0.0685(18) Uani 1 1 d . A .
H71A H 1.1259 0.7131 0.6544 0.103 Uiso 1 1 calc R . .
H71B H 1.2134 0.6303 0.6772 0.103 Uiso 1 1 calc R . .
H71C H 1.1795 0.6844 0.7326 0.103 Uiso 1 1 calc R . .
C72 C 0.9025(4) 0.6316(2) 0.4729(2) 0.0331(10) Uani 1 1 d D . .
H72A H 0.9365 0.6742 0.4718 0.040 Uiso 1 1 calc R A .
C73 C 0.8667(3) 0.6149(2) 0.4117(2) 0.0306(10) Uani 1 1 d D A .
C74A C 0.8676(5) 0.6701(3) 0.3451(2) 0.0283(12) Uiso 0.535(7) 1 d PGDU A 1
C75A C 0.8206(6) 0.7468(3) 0.3394(2) 0.0398(16) Uiso 0.535(7) 1 d PGU A 1
H75A H 0.7877 0.7670 0.3788 0.048 Uiso 0.535(7) 1 calc PR A 1
C76A C 0.8218(7) 0.7939(3) 0.2763(3) 0.0499(19) Uiso 0.535(7) 1 d PGDU A 1
H76A H 0.7897 0.8463 0.2724 0.060 Uiso 0.535(7) 1 calc PR A 1
C77A C 0.8700(7) 0.7644(4) 0.2187(2) 0.0455(18) Uiso 0.535(7) 1 d PGU A 1
H77A H 0.8709 0.7966 0.1755 0.055 Uiso 0.535(7) 1 calc PR A 1
C78A C 0.9170(6) 0.6877(4) 0.2244(2) 0.0343(15) Uiso 0.535(7) 1 d PGDU A 1
H78A H 0.9499 0.6675 0.1850 0.041 Uiso 0.535(7) 1 calc PR A 1
C79A C 0.9158(5) 0.6406(3) 0.2875(3) 0.0291(13) Uiso 0.535(7) 1 d PGU A 1
H79A H 0.9479 0.5882 0.2914 0.035 Uiso 0.535(7) 1 calc PR A 1
C74B C 0.8870(6) 0.6537(3) 0.3395(2) 0.0283(12) Uiso 0.465(7) 1 d PGDU A 2
C75B C 0.8637(7) 0.7311(3) 0.3283(3) 0.0398(16) Uiso 0.465(7) 1 d PGU A 2
H75B H 0.8391 0.7570 0.3654 0.048 Uiso 0.465(7) 1 calc PR A 2
C76B C 0.8764(9) 0.7707(3) 0.2626(3) 0.0499(19) Uiso 0.465(7) 1 d PGDU A 2
H76B H 0.8605 0.8236 0.2549 0.060 Uiso 0.465(7) 1 calc PR A 2
C77B C 0.9124(8) 0.7327(4) 0.2082(2) 0.0455(18) Uiso 0.465(7) 1 d PGU A 2
H77B H 0.9211 0.7598 0.1634 0.055 Uiso 0.465(7) 1 calc PR A 2
C78B C 0.9357(7) 0.6553(4) 0.2195(2) 0.0343(15) Uiso 0.465(7) 1 d PGDU A 2
H78B H 0.9603 0.6293 0.1823 0.041 Uiso 0.465(7) 1 calc PR A 2
C79B C 0.9230(7) 0.6157(3) 0.2851(3) 0.0291(13) Uiso 0.465(7) 1 d PGU A 2
H79B H 0.9389 0.5628 0.2928 0.035 Uiso 0.465(7) 1 calc PR A 2
C80 C 0.8159(4) 0.5533(2) 0.4141(2) 0.0306(10) Uani 1 1 d D . .
H80A H 0.7930 0.5407 0.3720 0.037 Uiso 1 1 calc R A .
C81 C 0.7980(4) 0.5096(2) 0.4765(2) 0.0319(10) Uani 1 1 d D A .
C82 C 0.7302(4) 0.4520(3) 0.4745(2) 0.0387(11) Uani 1 1 d . . .
C83 C 0.6673(4) 0.4084(3) 0.4697(2) 0.0366(11) Uani 1 1 d . A .
C84 C 0.5863(4) 0.3553(2) 0.4654(2) 0.0325(10) Uani 1 1 d . . .
O85 O 0.6621(3) 0.28704(19) 0.45103(18) 0.0437(8) Uani 1 1 d . A .
H85 H 0.722(6) 0.265(4) 0.480(3) 0.09(2) Uiso 1 1 d . . .
C86 C 0.4879(4) 0.3871(3) 0.4069(2) 0.0423(12) Uani 1 1 d . A .
H86A H 0.5312 0.3946 0.3630 0.063 Uiso 1 1 calc R . .
H86B H 0.4350 0.4351 0.4146 0.063 Uiso 1 1 calc R . .
H86C H 0.4337 0.3522 0.4050 0.063 Uiso 1 1 calc R . .
C87 C 0.5221(4) 0.3431(3) 0.5348(2) 0.0420(12) Uani 1 1 d . A .
H87A H 0.5876 0.3226 0.5720 0.063 Uiso 1 1 calc R . .
H87B H 0.4681 0.3079 0.5339 0.063 Uiso 1 1 calc R . .
H87C H 0.4693 0.3908 0.5432 0.063 Uiso 1 1 calc R . .
Cl8A Cl 0.3846(3) 0.18973(13) 0.51627(13) 0.1027(11) Uani 0.749(4) 1 d PDU B 1
C89A C 0.3077(6) 0.1403(4) 0.4704(3) 0.0529(17) Uani 0.749(4) 1 d PDU B 1
C90A C 0.2400(11) 0.1780(5) 0.4109(5) 0.0485(18) Uani 0.749(4) 1 d PDU B 1
H90A H 0.2343 0.2296 0.3945 0.058 Uiso 0.749(4) 1 calc PR B 1
C91A C 0.1804(6) 0.1368(4) 0.3761(4) 0.0443(14) Uani 0.749(4) 1 d PDU B 1
H91A H 0.1306 0.1606 0.3351 0.053 Uiso 0.749(4) 1 calc PR B 1
C92A C 0.1925(6) 0.0627(4) 0.4000(3) 0.0434(14) Uani 0.749(4) 1 d PDU B 1
H92A H 0.1529 0.0353 0.3744 0.052 Uiso 0.749(4) 1 calc PR B 1
C93A C 0.2591(7) 0.0269(4) 0.4589(4) 0.0432(16) Uani 0.749(4) 1 d PDU B 1
H93A H 0.2653 -0.0247 0.4751 0.052 Uiso 0.749(4) 1 calc PR B 1
C94A C 0.3181(9) 0.0669(4) 0.4954(4) 0.0493(17) Uani 0.749(4) 1 d PDU B 1
H94A H 0.3651 0.0432 0.5373 0.059 Uiso 0.749(4) 1 calc PR B 1
Cl8B Cl 0.1146(6) 0.0737(4) 0.3606(3) 0.068(2) Uani 0.251(4) 1 d PDU B 2
C89B C 0.2127(12) 0.1035(9) 0.4143(7) 0.039(3) Uani 0.251(4) 1 d PDU B 2
C90B C 0.280(2) 0.0536(10) 0.4657(11) 0.044(4) Uani 0.251(4) 1 d PDU B 2
H90B H 0.2755 0.0028 0.4729 0.053 Uiso 0.251(4) 1 calc PR B 2
C91B C 0.356(3) 0.0778(11) 0.5084(12) 0.054(4) Uani 0.251(4) 1 d PDU B 2
H91B H 0.4009 0.0447 0.5474 0.065 Uiso 0.251(4) 1 calc PR B 2
C92B C 0.365(2) 0.1471(10) 0.4940(10) 0.060(4) Uani 0.251(4) 1 d PDU B 2
H92B H 0.4253 0.1615 0.5200 0.072 Uiso 0.251(4) 1 calc PR B 2
C93B C 0.295(2) 0.1985(10) 0.4459(10) 0.063(4) Uani 0.251(4) 1 d PDU B 2
H93B H 0.2962 0.2497 0.4412 0.075 Uiso 0.251(4) 1 calc PR B 2
C94B C 0.220(3) 0.1742(12) 0.4020(15) 0.047(4) Uani 0.251(4) 1 d PDU B 2
H94B H 0.1736 0.2081 0.3637 0.057 Uiso 0.251(4) 1 calc PR B 2
Cl9A Cl 0.8014(3) -0.08182(15) 0.80263(15) 0.0844(11) Uani 0.622(4) 1 d PDU C 1
C96A C 0.8606(8) -0.0126(5) 0.8284(4) 0.0527(19) Uani 0.622(4) 1 d PDU C 1
C97A C 0.8342(9) 0.0043(6) 0.8888(5) 0.068(2) Uani 0.622(4) 1 d PDU C 1
H97A H 0.7853 -0.0242 0.9177 0.082 Uiso 0.622(4) 1 calc PR C 1
C98A C 0.8693(10) 0.0577(5) 0.9140(6) 0.075(3) Uani 0.622(4) 1 d PDU C 1
H98A H 0.8424 0.0683 0.9580 0.090 Uiso 0.622(4) 1 calc PR C 1
C99A C 0.9410(7) 0.0949(5) 0.8773(4) 0.0504(19) Uani 0.622(4) 1 d PDU C 1
H99A H 0.9751 0.1303 0.8952 0.061 Uiso 0.622(4) 1 calc PR C 1
C10A C 0.9648(10) 0.0823(6) 0.8154(5) 0.075(2) Uani 0.622(4) 1 d PDU C 1
H10A H 1.0138 0.1109 0.7868 0.091 Uiso 0.622(4) 1 calc PR C 1
C10B C 0.9202(9) 0.0272(5) 0.7889(5) 0.066(2) Uani 0.622(4) 1 d PDU C 1
H10B H 0.9349 0.0206 0.7424 0.079 Uiso 0.622(4) 1 calc PR C 1
Cl9B Cl 1.1067(10) 0.0679(6) 0.8942(5) 0.110(3) Uani 0.215(4) 1 d PDU D 2
C96B C 0.9782(16) 0.0351(8) 0.8823(11) 0.098(4) Uani 0.215(4) 1 d PDU D 2
C97B C 0.967(2) 0.0131(15) 0.8233(12) 0.089(4) Uani 0.215(4) 1 d PDU D 2
H97B H 1.0293 0.0180 0.7893 0.106 Uiso 0.215(4) 1 calc PR D 2
C98B C 0.870(3) -0.016(2) 0.8102(14) 0.084(4) Uani 0.215(4) 1 d PDU D 2
H98B H 0.8607 -0.0303 0.7668 0.101 Uiso 0.215(4) 1 calc PR D 2
C99B C 0.790(3) -0.0246(16) 0.8577(13) 0.086(4) Uani 0.215(4) 1 d PDU D 2
H99B H 0.7257 -0.0502 0.8515 0.103 Uiso 0.215(4) 1 calc PR D 2
C10C C 0.794(3) 0.0013(19) 0.9142(14) 0.093(4) Uani 0.215(4) 1 d PDU D 2
H10C H 0.7269 0.0005 0.9457 0.111 Uiso 0.215(4) 1 calc PR D 2
C10D C 0.894(2) 0.0298(17) 0.9292(13) 0.089(4) Uani 0.215(4) 1 d PDU D 2
H10D H 0.9009 0.0450 0.9722 0.107 Uiso 0.215(4) 1 calc PR D 2
Cl02 Cl 1.0703(5) 0.3643(3) 0.9728(3) 0.0978(19) Uani 0.406(3) 1 d PDU E -1
C103 C 1.0251(11) 0.4534(8) 0.9862(8) 0.073(3) Uani 0.406(3) 1 d PDU E -1
C104 C 1.0089(17) 0.4767(9) 1.0421(9) 0.083(4) Uani 0.406(3) 1 d PDU E -1
H10E H 1.0301 0.4376 1.0812 0.100 Uiso 0.406(3) 1 calc PR E -1
C105 C 0.9681(15) 0.5451(8) 1.0599(9) 0.073(4) Uani 0.406(3) 1 d PDU E -1
H10F H 0.9498 0.5541 1.1054 0.087 Uiso 0.406(3) 1 calc PR E -1
C106 C 0.9587(18) 0.5942(10) 1.0064(10) 0.086(4) Uani 0.406(3) 1 d PDU E -1
H10G H 0.9496 0.6446 1.0119 0.104 Uiso 0.406(3) 1 calc PR E -1
C107 C 0.961(2) 0.5805(10) 0.9451(10) 0.109(5) Uani 0.406(3) 1 d PDU E -1
H10H H 0.9353 0.6206 0.9071 0.131 Uiso 0.406(3) 1 calc PR E -1
C108 C 0.999(3) 0.5077(10) 0.9331(10) 0.116(5) Uani 0.406(3) 1 d PDU E -1
H10I H 1.0059 0.4979 0.8872 0.140 Uiso 0.406(3) 1 calc PR E -1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1A 0.040(3) 0.026(3) 0.032(4) -0.005(2) 0.004(3) -0.011(2)
C2A 0.011(5) 0.031(4) 0.029(5) -0.010(4) 0.006(8) -0.009(4)
C3A 0.011(5) 0.036(6) 0.030(4) -0.009(4) 0.009(4) -0.017(8)
C4A 0.018(4) 0.028(4) 0.029(3) -0.003(3) -0.001(3) -0.010(3)
N5A 0.029(4) 0.028(5) 0.024(6) -0.001(4) -0.001(4) -0.014(4)
O30A 0.039(3) 0.033(3) 0.027(3) -0.003(2) 0.007(2) -0.014(2)
C31A 0.023(5) 0.031(5) 0.027(4) -0.002(3) 0.004(5) -0.012(6)
C32A 0.017(6) 0.027(4) 0.029(4) -0.005(4) 0.010(6) -0.007(4)
C33A 0.024(4) 0.023(4) 0.029(5) -0.001(3) 0.006(3) -0.002(3)
N34A 0.031(4) 0.032(4) 0.023(5) -0.003(5) 0.010(5) -0.013(3)
O59A 0.041(3) 0.035(4) 0.025(3) -0.006(2) 0.005(2) -0.015(3)
C60A 0.021(5) 0.024(6) 0.020(4) -0.001(4) 0.002(4) -0.002(6)
C61A 0.016(5) 0.017(5) 0.031(4) -0.003(3) 0.009(5) 0.005(7)
C62A 0.019(4) 0.024(4) 0.030(4) -0.002(3) 0.001(3) -0.006(3)
N63A 0.025(4) 0.028(5) 0.027(4) -0.004(4) -0.001(3) -0.006(4)
O1B 0.037(4) 0.030(3) 0.022(4) -0.004(3) 0.007(3) -0.012(3)
C2B 0.010(7) 0.029(4) 0.027(6) -0.005(5) 0.008(10) -0.009(5)
C3B 0.018(7) 0.020(8) 0.022(4) -0.001(4) 0.005(5) 0.004(10)
C4B 0.015(5) 0.030(5) 0.024(4) -0.001(4) -0.003(4) -0.007(4)
N5B 0.020(5) 0.040(6) 0.021(7) -0.004(4) 0.009(4) -0.019(5)
O30B 0.037(4) 0.029(4) 0.027(4) -0.006(3) 0.005(3) -0.013(3)
C31B 0.023(7) 0.026(7) 0.021(6) -0.004(6) -0.003(7) -0.008(8)
C32B 0.017(7) 0.021(5) 0.027(5) -0.007(5) 0.008(8) -0.004(4)
C33B 0.023(5) 0.025(5) 0.038(6) -0.007(4) 0.002(4) -0.007(4)
N34B 0.020(5) 0.022(6) 0.022(6) 0.000(5) 0.009(6) -0.006(4)
O59B 0.048(4) 0.031(4) 0.022(3) -0.004(3) 0.004(3) -0.024(3)
C60B 0.021(6) 0.034(8) 0.018(4) -0.001(4) -0.005(5) -0.016(9)
C61B 0.028(8) 0.037(8) 0.022(5) -0.007(5) 0.004(7) -0.028(9)
C62B 0.027(5) 0.033(6) 0.017(4) -0.002(4) -0.005(4) -0.010(4)
N63B 0.022(5) 0.029(7) 0.018(5) 0.001(5) -0.002(4) -0.013(6)
C6 0.020(2) 0.051(3) 0.028(2) -0.018(2) 0.0006(17) -0.015(2)
C7 0.023(2) 0.040(3) 0.023(2) -0.0052(19) 0.0016(17) -0.0141(19)
C8 0.026(2) 0.046(3) 0.030(3) -0.015(2) 0.0016(19) -0.012(2)
C9 0.026(2) 0.034(2) 0.033(3) -0.013(2) 0.0016(19) -0.0054(19)
C10 0.032(2) 0.026(2) 0.028(2) -0.0049(18) 0.0029(18) -0.0054(18)
O11 0.0383(18) 0.0316(18) 0.0381(18) -0.0036(14) 0.0144(14) -0.0106(14)
C12 0.055(3) 0.037(3) 0.049(3) -0.007(2) -0.002(2) -0.012(2)
C13 0.038(3) 0.051(3) 0.033(3) -0.004(2) -0.004(2) -0.009(2)
C14 0.020(2) 0.035(2) 0.029(2) -0.0040(19) 0.0007(17) -0.0105(18)
C15 0.018(2) 0.032(2) 0.027(2) -0.0038(18) 0.0030(17) -0.0113(17)
C16 0.017(2) 0.035(2) 0.025(2) -0.0025(19) 0.0004(17) -0.0026(17)
C17 0.026(2) 0.036(3) 0.026(2) -0.0024(19) 0.0046(18) -0.0074(19)
C18 0.030(2) 0.038(3) 0.034(3) -0.011(2) 0.0018(19) -0.007(2)
C19 0.024(2) 0.056(3) 0.026(2) -0.011(2) 0.0030(18) 0.001(2)
C20 0.022(2) 0.057(3) 0.025(2) -0.001(2) 0.0031(18) -0.007(2)
C21 0.021(2) 0.040(3) 0.034(2) 0.001(2) 0.0034(18) -0.0105(19)
C22 0.021(2) 0.038(3) 0.033(2) -0.003(2) 0.0022(18) -0.0132(19)
C23 0.021(2) 0.035(3) 0.039(3) -0.011(2) -0.0012(18) -0.0094(18)
C24 0.024(2) 0.045(3) 0.035(3) -0.012(2) -0.0039(19) -0.006(2)
C25 0.033(3) 0.041(3) 0.029(2) -0.007(2) -0.0032(19) -0.005(2)
C26 0.046(3) 0.035(3) 0.037(3) -0.005(2) -0.006(2) -0.002(2)
O27 0.051(2) 0.0388(19) 0.0312(18) -0.0017(15) 0.0007(15) -0.0145(16)
C28 0.115(5) 0.046(3) 0.035(3) 0.006(3) 0.002(3) -0.008(3)
C29 0.046(3) 0.053(3) 0.076(4) -0.019(3) -0.007(3) 0.005(3)
C35 0.027(2) 0.025(2) 0.048(3) -0.013(2) 0.000(2) -0.0085(18)
C36 0.027(2) 0.030(2) 0.041(3) -0.011(2) 0.001(2) -0.0086(19)
C37 0.031(2) 0.033(3) 0.040(3) -0.008(2) 0.005(2) -0.010(2)
C38 0.035(3) 0.027(2) 0.042(3) -0.006(2) 0.010(2) -0.0149(19)
C39 0.038(3) 0.033(3) 0.044(3) -0.010(2) 0.014(2) -0.012(2)
O40 0.048(2) 0.0334(19) 0.044(2) -0.0120(15) 0.0101(17) -0.0133(17)
C41 0.040(3) 0.071(4) 0.061(3) -0.017(3) 0.022(3) -0.018(3)
C42 0.060(3) 0.036(3) 0.044(3) -0.007(2) 0.011(2) -0.016(2)
C43 0.030(2) 0.032(2) 0.039(3) -0.006(2) 0.005(2) -0.0082(19)
C44 0.028(2) 0.031(2) 0.031(2) -0.0045(19) 0.0001(19) -0.0087(19)
C45 0.043(3) 0.035(3) 0.024(2) -0.0020(19) -0.004(2) -0.015(2)
C46 0.046(3) 0.052(3) 0.036(3) -0.004(2) 0.003(2) -0.029(2)
C47 0.061(3) 0.061(3) 0.041(3) 0.002(3) -0.006(3) -0.038(3)
C48 0.083(4) 0.050(3) 0.036(3) 0.003(2) -0.014(3) -0.045(3)
C49 0.072(4) 0.039(3) 0.038(3) -0.006(2) -0.011(3) -0.017(3)
C50 0.048(3) 0.035(3) 0.040(3) -0.005(2) -0.006(2) -0.014(2)
C51 0.031(2) 0.035(3) 0.034(2) -0.005(2) 0.004(2) -0.007(2)
C52 0.026(2) 0.028(2) 0.045(3) -0.004(2) 0.003(2) -0.0075(19)
C53 0.029(2) 0.035(3) 0.053(3) -0.012(2) 0.005(2) -0.010(2)
C54 0.029(2) 0.038(3) 0.037(3) -0.016(2) 0.006(2) -0.011(2)
C55 0.029(2) 0.039(3) 0.036(2) -0.011(2) 0.0084(19) -0.010(2)
O56 0.0417(19) 0.044(2) 0.0329(18) -0.0059(15) 0.0133(15) -0.0118(15)
C57 0.048(3) 0.068(4) 0.048(3) -0.030(3) 0.018(2) -0.015(3)
C58 0.030(3) 0.053(3) 0.064(3) -0.008(3) 0.003(2) -0.012(2)
C64 0.017(2) 0.043(3) 0.032(2) 0.009(2) 0.0043(18) -0.0055(19)
C65 0.018(2) 0.042(3) 0.031(2) -0.003(2) 0.0030(18) -0.0028(19)
C66 0.018(2) 0.055(3) 0.040(3) -0.004(2) 0.010(2) -0.008(2)
C67 0.024(2) 0.056(3) 0.034(3) -0.006(2) 0.006(2) -0.016(2)
C68 0.026(2) 0.056(3) 0.043(3) -0.006(2) 0.002(2) -0.017(2)
O69 0.040(2) 0.057(2) 0.052(2) -0.0135(17) 0.0042(17) -0.0181(18)
C70 0.042(3) 0.068(4) 0.058(3) -0.009(3) -0.016(3) -0.011(3)
C71 0.041(3) 0.111(5) 0.074(4) -0.028(4) 0.009(3) -0.050(3)
C72 0.022(2) 0.035(3) 0.041(3) 0.000(2) 0.0042(19) -0.0106(19)
C73 0.022(2) 0.041(3) 0.029(2) -0.002(2) 0.0020(18) -0.0109(19)
C80 0.017(2) 0.035(2) 0.038(3) -0.002(2) 0.0002(18) -0.0052(18)
C81 0.018(2) 0.032(2) 0.042(3) 0.002(2) 0.0033(19) -0.0058(18)
C82 0.027(2) 0.039(3) 0.045(3) 0.009(2) -0.003(2) -0.008(2)
C83 0.024(2) 0.046(3) 0.035(3) 0.003(2) -0.0018(19) -0.008(2)
C84 0.024(2) 0.044(3) 0.030(2) -0.003(2) 0.0068(18) -0.014(2)
O85 0.039(2) 0.049(2) 0.045(2) -0.0122(17) 0.0074(17) -0.0104(17)
C86 0.030(2) 0.060(3) 0.038(3) -0.002(2) -0.001(2) -0.020(2)
C87 0.034(3) 0.060(3) 0.035(3) -0.003(2) 0.011(2) -0.020(2)
Cl8A 0.157(3) 0.0659(16) 0.0991(19) -0.0230(13) -0.0381(17) -0.0469(16)
C89A 0.072(5) 0.040(3) 0.053(4) -0.016(3) 0.002(3) -0.020(3)
C90A 0.055(5) 0.036(3) 0.053(4) -0.009(3) 0.012(3) -0.007(3)
C91A 0.035(3) 0.046(3) 0.049(4) -0.010(3) 0.011(3) -0.003(3)
C92A 0.038(4) 0.047(3) 0.048(3) -0.015(3) 0.010(3) -0.010(3)
C93A 0.048(4) 0.031(3) 0.052(4) -0.010(3) 0.012(3) -0.010(3)
C94A 0.063(6) 0.041(3) 0.044(4) -0.008(3) 0.000(3) -0.014(3)
Cl8B 0.052(4) 0.085(4) 0.075(4) -0.043(3) -0.001(3) -0.011(3)
C89B 0.034(7) 0.039(6) 0.047(7) -0.017(5) 0.011(5) -0.007(6)
C90B 0.048(8) 0.034(7) 0.053(8) -0.014(6) 0.007(5) -0.013(7)
C91B 0.063(10) 0.048(6) 0.052(8) -0.018(7) -0.004(6) -0.011(7)
C92B 0.083(9) 0.046(6) 0.062(8) -0.035(6) -0.009(6) -0.016(6)
C93B 0.083(8) 0.042(6) 0.070(8) -0.020(6) -0.001(7) -0.021(6)
C94B 0.051(8) 0.039(6) 0.050(8) -0.007(6) 0.006(6) -0.007(6)
Cl9A 0.092(2) 0.0755(19) 0.086(2) -0.0057(14) -0.0208(16) -0.0265(15)
C96A 0.048(5) 0.053(4) 0.044(4) 0.001(3) -0.018(4) 0.006(3)
C97A 0.061(5) 0.076(5) 0.062(5) -0.019(4) -0.002(4) -0.001(4)
C98A 0.085(6) 0.055(6) 0.078(5) -0.007(4) 0.004(4) -0.009(4)
C99A 0.038(4) 0.048(5) 0.060(4) -0.015(4) -0.004(4) 0.003(3)
C10A 0.072(6) 0.078(6) 0.078(5) -0.014(5) 0.006(4) -0.020(4)
C10B 0.066(6) 0.072(6) 0.058(5) -0.014(4) -0.004(4) -0.010(4)
Cl9B 0.124(7) 0.113(7) 0.087(6) -0.018(5) 0.008(5) -0.016(5)
C96B 0.106(7) 0.094(9) 0.079(7) -0.009(7) 0.008(6) -0.002(7)
C97B 0.086(8) 0.089(9) 0.075(7) -0.002(7) 0.008(7) 0.000(7)
C98B 0.083(8) 0.076(8) 0.075(7) 0.003(7) 0.002(6) 0.006(7)
C99B 0.084(8) 0.086(9) 0.075(8) -0.003(7) -0.001(7) -0.005(7)
C10C 0.095(9) 0.087(10) 0.082(8) -0.012(8) 0.002(8) 0.003(8)
C10D 0.098(8) 0.079(10) 0.076(8) -0.016(8) 0.001(6) 0.008(7)
Cl02 0.085(4) 0.114(4) 0.120(4) -0.056(3) 0.035(3) -0.050(3)
C103 0.024(7) 0.111(6) 0.100(8) -0.031(6) -0.007(8) -0.039(8)
C104 0.042(8) 0.098(7) 0.131(8) -0.053(6) 0.005(9) -0.034(8)
C105 0.034(7) 0.083(8) 0.102(8) -0.020(6) 0.007(8) -0.016(7)
C106 0.040(8) 0.111(9) 0.107(9) -0.001(8) -0.007(9) -0.032(10)
C107 0.093(11) 0.122(7) 0.109(8) -0.004(9) -0.004(10) -0.030(10)
C108 0.092(12) 0.127(6) 0.127(9) -0.016(8) -0.006(11) -0.025(12)

_geom_special_details            
;
All esds 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
used where they are defined by crystal symmetry.
;

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
O1A C2A 1.261(11) . ?
C2A C3A 1.423(14) . ?
C2A C61A 1.493(13) . ?
C3A C4A 1.403(13) . ?
C3A C31A 1.452(14) . ?
C4A N5A 1.316(13) . ?
C4A H4AA 0.9500 . ?
N5A C6 1.453(11) . ?
N5A H5AA 0.8800 . ?
O30A C31A 1.264(10) . ?
C31A C32A 1.440(13) . ?
C32A C33A 1.381(13) . ?
C32A C60A 1.459(13) . ?
C33A N34A 1.364(12) . ?
C33A H33A 0.9500 . ?
N34A C35 1.438(11) . ?
N34A H34A 0.8800 . ?
O59A C60A 1.278(10) . ?
C60A C61A 1.417(13) . ?
C61A C62A 1.384(13) . ?
C62A N63A 1.319(12) . ?
C62A H62A 0.9500 . ?
N63A C64 1.433(10) . ?
N63A H63A 0.8800 . ?
O1B C2B 1.287(14) . ?
C2B C3B 1.436(18) . ?
C2B C61B 1.469(17) . ?
C3B C4B 1.395(18) . ?
C3B C31B 1.452(18) . ?
C4B N5B 1.317(16) . ?
C4B H4BA 0.9500 . ?
N5B C64 1.474(12) . ?
N5B H5BA 0.8800 . ?
O30B C31B 1.292(14) . ?
C31B C32B 1.407(17) . ?
C32B C33B 1.384(16) . ?
C32B C60B 1.477(17) . ?
C33B N34B 1.327(17) . ?
C33B H33B 0.9500 . ?
N34B C35 1.437(14) . ?
N34B H34B 0.8800 . ?
O59B C60B 1.294(14) . ?
C60B C61B 1.410(17) . ?
C61B C62B 1.392(18) . ?
C62B N63B 1.337(16) . ?
C62B H62B 0.9500 . ?
N63B C6 1.418(13) . ?
N63B H63B 0.8800 . ?
C6 C23 1.396(6) . ?
C6 C7 1.397(6) . ?
C7 C14 1.393(5) . ?
C7 C8 1.439(6) . ?
C8 C9 1.198(6) . ?
C9 C10 1.470(6) . ?
C10 O11 1.436(5) . ?
C10 C12 1.516(6) . ?
C10 C13 1.524(6) . ?
O11 H11 0.95(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.391(5) . ?
C14 H14A 0.9500 . ?
C15 C22 1.394(6) . ?
C15 C16 1.490(5) . ?
C16 C17 1.396(6) . ?
C16 C21 1.396(5) . ?
C17 C18 1.382(6) . ?
C17 H17A 0.9500 . ?
C18 C19 1.389(6) . ?
C18 H18A 0.9500 . ?
C19 C20 1.369(6) . ?
C19 H19A 0.9500 . ?
C20 C21 1.388(6) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.401(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.441(6) . ?
C24 C25 1.192(6) . ?
C25 C26 1.482(6) . ?
C26 O27 1.444(5) . ?
C26 C28 1.506(7) . ?
C26 C29 1.534(7) . ?
O27 H27 0.89(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C35 C52 1.398(6) . ?
C35 C36 1.411(6) . ?
C36 C43 1.408(6) . ?
C36 C37 1.435(6) . ?
C37 C38 1.197(6) . ?
C38 C39 1.481(6) . ?
C39 O40 1.429(5) . ?
C39 C42 1.520(6) . ?
C39 C41 1.527(6) . ?
O40 H40 0.77(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.388(6) . ?
C43 H43A 0.9500 . ?
C44 C51 1.392(6) . ?
C44 C45 1.486(6) . ?
C45 C50 1.392(6) . ?
C45 C46 1.393(6) . ?
C46 C47 1.393(6) . ?
C46 H46A 0.9500 . ?
C47 C48 1.367(7) . ?
C47 H47A 0.9500 . ?
C48 C49 1.382(7) . ?
C48 H48A 0.9500 . ?
C49 C50 1.392(6) . ?
C49 H49A 0.9500 . ?
C50 H50A 0.9500 . ?
C51 C52 1.394(6) . ?
C51 H51A 0.9500 . ?
C52 C53 1.452(6) . ?
C53 C54 1.192(6) . ?
C54 C55 1.478(6) . ?
C55 O56 1.439(5) . ?
C55 C57 1.502(6) . ?
C55 C58 1.506(6) . ?
O56 H56 0.88(5) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C64 C81 1.394(6) . ?
C64 C65 1.397(6) . ?
C65 C72 1.414(6) . ?
C65 C66 1.440(6) . ?
C66 C67 1.190(6) . ?
C67 C68 1.486(6) . ?
C68 O69 1.422(6) . ?
C68 C70 1.509(7) . ?
C68 C71 1.531(6) . ?
O69 H69 0.87(10) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.378(6) . ?
C72 H72A 0.9500 . ?
C73 C80 1.384(6) . ?
C73 C74B 1.512(6) . ?
C73 C74A 1.517(5) . ?
C74A C75A 1.3900 . ?
C74A C79A 1.3900 . ?
C75A C76A 1.3900 . ?
C75A H75A 0.9500 . ?
C76A C77A 1.3900 . ?
C76A H76A 0.9500 . ?
C77A C78A 1.3900 . ?
C77A H77A 0.9500 . ?
C78A C79A 1.3900 . ?
C78A H78A 0.9500 . ?
C79A H79A 0.9500 . ?
C74B C75B 1.3900 . ?
C74B C79B 1.3900 . ?
C75B C76B 1.3900 . ?
C75B H75B 0.9500 . ?
C76B C77B 1.3900 . ?
C76B H76B 0.9500 . ?
C77B C78B 1.3900 . ?
C77B H77B 0.9500 . ?
C78B C79B 1.3900 . ?
C78B H78B 0.9500 . ?
C79B H79B 0.9500 . ?
C80 C81 1.387(6) . ?
C80 H80A 0.9500 . ?
C81 C82 1.446(6) . ?
C82 C83 1.196(6) . ?
C83 C84 1.484(6) . ?
C84 O85 1.419(5) . ?
C84 C86 1.512(6) . ?
C84 C87 1.529(6) . ?
O85 H85 0.84(6) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
Cl8A C89A 1.744(7) . ?
C89A C94A 1.353(8) . ?
C89A C90A 1.369(9) . ?
C90A C91A 1.383(9) . ?
C90A H90A 0.9500 . ?
C91A C92A 1.360(8) . ?
C91A H91A 0.9500 . ?
C92A C93A 1.348(8) . ?
C92A H92A 0.9500 . ?
C93A C94A 1.381(8) . ?
C93A H93A 0.9500 . ?
C94A H94A 0.9500 . ?
Cl8B C89B 1.750(13) . ?
C89B C94B 1.323(14) . ?
C89B C90B 1.332(14) . ?
C90B C91B 1.383(14) . ?
C90B H90B 0.9500 . ?
C91B C92B 1.304(14) . ?
C91B H91B 0.9500 . ?
C92B C93B 1.314(14) . ?
C92B H92B 0.9500 . ?
C93B C94B 1.396(15) . ?
C93B H93B 0.9500 . ?
C94B H94B 0.9500 . ?
Cl9A C96A 1.727(9) . ?
C96A C10B 1.257(10) . ?
C96A C97A 1.296(10) . ?
C97A C98A 1.323(11) . ?
C97A H97A 0.9500 . ?
C98A C99A 1.291(10) . ?
C98A H98A 0.9500 . ?
C99A C10A 1.292(10) . ?
C99A H99A 0.9500 . ?
C10A C10B 1.416(11) . ?
C10A H10A 0.9500 . ?
C10B H10B 0.9500 . ?
Cl9B C96B 1.680(15) . ?
C96B C10D 1.296(15) . ?
C96B C97B 1.314(14) . ?
C97B C98B 1.341(16) . ?
C97B H97B 0.9500 . ?
C98B C99B 1.281(15) . ?
C98B H98B 0.9500 . ?
C99B C10C 1.293(15) . ?
C99B H99B 0.9500 . ?
C10C C10D 1.365(15) . ?
C10C H10C 0.9500 . ?
C10D H10D 0.9500 . ?
Cl02 C103 1.691(13) . ?
C103 C104 1.249(12) . ?
C103 C108 1.301(14) . ?
C104 C105 1.360(14) . ?
C104 H10E 0.9500 . ?
C105 C106 1.254(14) . ?
C105 H10F 0.9500 . ?
C106 C107 1.276(14) . ?
C106 H10G 0.9500 . ?
C107 C108 1.391(14) . ?
C107 H10H 0.9500 . ?
C108 H10I 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A C2A C3A 121.3(10) . . ?
O1A C2A C61A 120.7(10) . . ?
C3A C2A C61A 118.0(9) . . ?
C4A C3A C2A 121.3(11) . . ?
C4A C3A C31A 116.1(10) . . ?
C2A C3A C31A 122.5(9) . . ?
N5A C4A C3A 123.7(9) . . ?
N5A C4A H4AA 118.1 . . ?
C3A C4A H4AA 118.1 . . ?
C4A N5A C6 124.9(9) . . ?
C4A N5A H5AA 117.5 . . ?
C6 N5A H5AA 117.5 . . ?
O30A C31A C32A 119.6(10) . . ?
O30A C31A C3A 122.0(10) . . ?
C32A C31A C3A 118.4(9) . . ?
C33A C32A C31A 122.5(10) . . ?
C33A C32A C60A 115.8(10) . . ?
C31A C32A C60A 120.3(9) . . ?
N34A C33A C32A 124.8(8) . . ?
N34A C33A H33A 117.6 . . ?
C32A C33A H33A 117.6 . . ?
C33A N34A C35 119.4(8) . . ?
C33A N34A H34A 120.3 . . ?
C35 N34A H34A 120.3 . . ?
O59A C60A C61A 119.8(10) . . ?
O59A C60A C32A 119.7(10) . . ?
C61A C60A C32A 120.4(9) . . ?
C62A C61A C60A 123.9(10) . . ?
C62A C61A C2A 116.0(9) . . ?
C60A C61A C2A 120.0(9) . . ?
N63A C62A C61A 122.7(9) . . ?
N63A C62A H62A 118.6 . . ?
C61A C62A H62A 118.6 . . ?
C62A N63A C64 124.4(9) . . ?
C62A N63A H63A 117.8 . . ?
C64 N63A H63A 117.8 . . ?
O1B C2B C3B 121.8(13) . . ?
O1B C2B C61B 119.7(13) . . ?
C3B C2B C61B 118.5(12) . . ?
C4B C3B C2B 120.5(14) . . ?
C4B C3B C31B 119.3(13) . . ?
C2B C3B C31B 119.9(12) . . ?
N5B C4B C3B 124.7(12) . . ?
N5B C4B H4BA 117.6 . . ?
C3B C4B H4BA 117.6 . . ?
C4B N5B C64 121.8(11) . . ?
C4B N5B H5BA 119.1 . . ?
C64 N5B H5BA 119.1 . . ?
O30B C31B C32B 120.5(13) . . ?
O30B C31B C3B 118.4(14) . . ?
C32B C31B C3B 121.0(12) . . ?
C33B C32B C31B 124.9(14) . . ?
C33B C32B C60B 116.2(13) . . ?
C31B C32B C60B 118.8(12) . . ?
N34B C33B C32B 120.9(11) . . ?
N34B C33B H33B 119.6 . . ?
C32B C33B H33B 119.6 . . ?
C33B N34B C35 126.8(10) . . ?
C33B N34B H34B 116.6 . . ?
C35 N34B H34B 116.6 . . ?
O59B C60B C61B 120.3(13) . . ?
O59B C60B C32B 119.9(14) . . ?
C61B C60B C32B 119.8(11) . . ?
C62B C61B C60B 122.8(14) . . ?
C62B C61B C2B 116.0(12) . . ?
C60B C61B C2B 120.7(12) . . ?
N63B C62B C61B 123.2(11) . . ?
N63B C62B H62B 118.4 . . ?
C61B C62B H62B 118.4 . . ?
C62B N63B C6 123.6(11) . . ?
C62B N63B H63B 118.2 . . ?
C6 N63B H63B 118.2 . . ?
C23 C6 C7 119.2(4) . . ?
C23 C6 N63B 106.5(6) . . ?
C7 C6 N63B 134.2(6) . . ?
C23 C6 N5A 131.4(5) . . ?
C7 C6 N5A 109.2(5) . . ?
C14 C7 C6 120.4(4) . . ?
C14 C7 C8 119.1(4) . . ?
C6 C7 C8 120.6(4) . . ?
C9 C8 C7 177.3(5) . . ?
C8 C9 C10 176.8(5) . . ?
O11 C10 C9 109.1(3) . . ?
O11 C10 C12 106.3(4) . . ?
C9 C10 C12 110.6(4) . . ?
O11 C10 C13 109.1(3) . . ?
C9 C10 C13 109.4(4) . . ?
C12 C10 C13 112.2(4) . . ?
C10 O11 H11 112(3) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C7 121.2(4) . . ?
C15 C14 H14A 119.4 . . ?
C7 C14 H14A 119.4 . . ?
C14 C15 C22 118.1(4) . . ?
C14 C15 C16 121.0(4) . . ?
C22 C15 C16 120.9(4) . . ?
C17 C16 C21 117.8(4) . . ?
C17 C16 C15 120.1(4) . . ?
C21 C16 C15 122.0(4) . . ?
C18 C17 C16 121.0(4) . . ?
C18 C17 H17A 119.5 . . ?
C16 C17 H17A 119.5 . . ?
C17 C18 C19 120.4(4) . . ?
C17 C18 H18A 119.8 . . ?
C19 C18 H18A 119.8 . . ?
C20 C19 C18 119.2(4) . . ?
C20 C19 H19A 120.4 . . ?
C18 C19 H19A 120.4 . . ?
C19 C20 C21 121.0(4) . . ?
C19 C20 H20A 119.5 . . ?
C21 C20 H20A 119.5 . . ?
C20 C21 C16 120.6(4) . . ?
C20 C21 H21A 119.7 . . ?
C16 C21 H21A 119.7 . . ?
C15 C22 C23 121.6(4) . . ?
C15 C22 H22A 119.2 . . ?
C23 C22 H22A 119.2 . . ?
C6 C23 C22 119.6(4) . . ?
C6 C23 C24 120.8(4) . . ?
C22 C23 C24 119.5(4) . . ?
C25 C24 C23 176.0(5) . . ?
C24 C25 C26 176.4(5) . . ?
O27 C26 C25 109.4(4) . . ?
O27 C26 C28 106.5(4) . . ?
C25 C26 C28 110.8(4) . . ?
O27 C26 C29 108.4(4) . . ?
C25 C26 C29 109.3(4) . . ?
C28 C26 C29 112.5(4) . . ?
C26 O27 H27 113(3) . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C52 C35 C36 118.9(4) . . ?
C52 C35 N34B 107.2(6) . . ?
C36 C35 N34B 133.7(6) . . ?
C52 C35 N34A 130.7(5) . . ?
C36 C35 N34A 110.2(5) . . ?
C43 C36 C35 118.6(4) . . ?
C43 C36 C37 118.0(4) . . ?
C35 C36 C37 123.4(4) . . ?
C38 C37 C36 175.3(5) . . ?
C37 C38 C39 176.3(5) . . ?
O40 C39 C38 110.4(4) . . ?
O40 C39 C42 110.2(4) . . ?
C38 C39 C42 110.2(4) . . ?
O40 C39 C41 105.0(4) . . ?
C38 C39 C41 108.9(4) . . ?
C42 C39 C41 112.0(4) . . ?
C39 O40 H40 111(4) . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C36 122.6(4) . . ?
C44 C43 H43A 118.7 . . ?
C36 C43 H43A 118.7 . . ?
C43 C44 C51 117.6(4) . . ?
C43 C44 C45 122.4(4) . . ?
C51 C44 C45 120.0(4) . . ?
C50 C45 C46 118.2(4) . . ?
C50 C45 C44 120.8(4) . . ?
C46 C45 C44 121.0(4) . . ?
C47 C46 C45 120.9(5) . . ?
C47 C46 H46A 119.6 . . ?
C45 C46 H46A 119.6 . . ?
C48 C47 C46 119.8(5) . . ?
C48 C47 H47A 120.1 . . ?
C46 C47 H47A 120.1 . . ?
C47 C48 C49 120.6(5) . . ?
C47 C48 H48A 119.7 . . ?
C49 C48 H48A 119.7 . . ?
C48 C49 C50 119.6(5) . . ?
C48 C49 H49A 120.2 . . ?
C50 C49 H49A 120.2 . . ?
C49 C50 C45 120.8(5) . . ?
C49 C50 H50A 119.6 . . ?
C45 C50 H50A 119.6 . . ?
C44 C51 C52 121.4(4) . . ?
C44 C51 H51A 119.3 . . ?
C52 C51 H51A 119.3 . . ?
C51 C52 C35 120.7(4) . . ?
C51 C52 C53 118.0(4) . . ?
C35 C52 C53 121.3(4) . . ?
C54 C53 C52 177.1(5) . . ?
C53 C54 C55 176.0(5) . . ?
O56 C55 C54 108.3(3) . . ?
O56 C55 C57 105.8(4) . . ?
C54 C55 C57 111.0(4) . . ?
O56 C55 C58 110.7(4) . . ?
C54 C55 C58 109.9(4) . . ?
C57 C55 C58 111.0(4) . . ?
C55 O56 H56 106(3) . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C81 C64 C65 119.8(4) . . ?
C81 C64 N63A 108.2(5) . . ?
C65 C64 N63A 131.8(5) . . ?
C81 C64 N5B 133.1(6) . . ?
C65 C64 N5B 106.7(6) . . ?
C64 C65 C72 118.7(4) . . ?
C64 C65 C66 122.3(4) . . ?
C72 C65 C66 119.0(4) . . ?
C67 C66 C65 177.1(5) . . ?
C66 C67 C68 178.9(5) . . ?
O69 C68 C67 109.8(4) . . ?
O69 C68 C70 110.5(4) . . ?
C67 C68 C70 109.8(4) . . ?
O69 C68 C71 106.2(4) . . ?
C67 C68 C71 109.8(4) . . ?
C70 C68 C71 110.7(4) . . ?
C68 O69 H69 114(6) . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 C65 121.4(4) . . ?
C73 C72 H72A 119.3 . . ?
C65 C72 H72A 119.3 . . ?
C72 C73 C80 118.8(4) . . ?
C72 C73 C74B 126.5(4) . . ?
C80 C73 C74B 114.5(4) . . ?
C72 C73 C74A 118.8(4) . . ?
C80 C73 C74A 121.9(4) . . ?
C75A C74A C79A 120.0 . . ?
C75A C74A C73 123.1(3) . . ?
C79A C74A C73 116.8(3) . . ?
C76A C75A C74A 120.0 . . ?
C76A C75A H75A 120.0 . . ?
C74A C75A H75A 120.0 . . ?
C75A C76A C77A 120.0 . . ?
C75A C76A H76A 120.0 . . ?
C77A C76A H76A 120.0 . . ?
C78A C77A C76A 120.0 . . ?
C78A C77A H77A 120.0 . . ?
C76A C77A H77A 120.0 . . ?
C77A C78A C79A 120.0 . . ?
C77A C78A H78A 120.0 . . ?
C79A C78A H78A 120.0 . . ?
C78A C79A C74A 120.0 . . ?
C78A C79A H79A 120.0 . . ?
C74A C79A H79A 120.0 . . ?
C75B C74B C79B 120.0 . . ?
C75B C74B C73 116.8(4) . . ?
C79B C74B C73 123.2(4) . . ?
C74B C75B C76B 120.0 . . ?
C74B C75B H75B 120.0 . . ?
C76B C75B H75B 120.0 . . ?
C77B C76B C75B 120.0 . . ?
C77B C76B H76B 120.0 . . ?
C75B C76B H76B 120.0 . . ?
C78B C77B C76B 120.0 . . ?
C78B C77B H77B 120.0 . . ?
C76B C77B H77B 120.0 . . ?
C77B C78B C79B 120.0 . . ?
C77B C78B H78B 120.0 . . ?
C79B C78B H78B 120.0 . . ?
C78B C79B C74B 120.0 . . ?
C78B C79B H79B 120.0 . . ?
C74B C79B H79B 120.0 . . ?
C73 C80 C81 121.3(4) . . ?
C73 C80 H80A 119.3 . . ?
C81 C80 H80A 119.3 . . ?
C80 C81 C64 119.9(4) . . ?
C80 C81 C82 117.4(4) . . ?
C64 C81 C82 122.4(4) . . ?
C83 C82 C81 175.1(5) . . ?
C82 C83 C84 178.2(5) . . ?
O85 C84 C83 110.2(3) . . ?
O85 C84 C86 107.3(4) . . ?
C83 C84 C86 110.1(4) . . ?
O85 C84 C87 111.1(4) . . ?
C83 C84 C87 107.3(4) . . ?
C86 C84 C87 110.9(4) . . ?
C84 O85 H85 115(4) . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C94A C89A C90A 123.5(7) . . ?
C94A C89A Cl8A 118.4(6) . . ?
C90A C89A Cl8A 118.1(5) . . ?
C89A C90A C91A 116.3(7) . . ?
C89A C90A H90A 121.8 . . ?
C91A C90A H90A 121.8 . . ?
C92A C91A C90A 120.5(7) . . ?
C92A C91A H91A 119.7 . . ?
C90A C91A H91A 119.7 . . ?
C93A C92A C91A 122.0(7) . . ?
C93A C92A H92A 119.0 . . ?
C91A C92A H92A 119.0 . . ?
C92A C93A C94A 118.7(7) . . ?
C92A C93A H93A 120.6 . . ?
C94A C93A H93A 120.6 . . ?
C89A C94A C93A 118.8(7) . . ?
C89A C94A H94A 120.6 . . ?
C93A C94A H94A 120.6 . . ?
C94B C89B C90B 122.1(15) . . ?
C94B C89B Cl8B 119.3(13) . . ?
C90B C89B Cl8B 118.6(13) . . ?
C89B C90B C91B 118.2(15) . . ?
C89B C90B H90B 120.9 . . ?
C91B C90B H90B 120.9 . . ?
C92B C91B C90B 118.6(17) . . ?
C92B C91B H91B 120.7 . . ?
C90B C91B H91B 120.7 . . ?
C91B C92B C93B 124.4(18) . . ?
C91B C92B H92B 117.8 . . ?
C93B C92B H92B 117.8 . . ?
C92B C93B C94B 116.7(16) . . ?
C92B C93B H93B 121.6 . . ?
C94B C93B H93B 121.6 . . ?
C89B C94B C93B 119.4(16) . . ?
C89B C94B H94B 120.3 . . ?
C93B C94B H94B 120.3 . . ?
C97A C96A Cl9A 119.6(8) . . ?
C96A C97A C98A 125.8(10) . . ?
C96A C97A H97A 117.1 . . ?
C98A C97A H97A 117.1 . . ?
C99A C98A C97A 118.5(10) . . ?
C99A C98A H98A 120.8 . . ?
C97A C98A H98A 120.8 . . ?
C98A C99A C10A 117.7(9) . . ?
C98A C99A H99A 121.2 . . ?
C10A C99A H99A 121.2 . . ?
C99A C10A H10A 118.9 . . ?
C10B C10A H10A 118.9 . . ?
C10D C96B C97B 120.5(18) . . ?
C10D C96B Cl9B 122.3(17) . . ?
C97B C96B Cl9B 117.2(16) . . ?
C96B C97B C98B 121.3(18) . . ?
C96B C97B H97B 119.3 . . ?
C98B C97B H97B 119.3 . . ?
C99B C98B C97B 118.2(19) . . ?
C99B C98B H98B 120.9 . . ?
C97B C98B H98B 120.9 . . ?
C98B C99B C10C 121(2) . . ?
C98B C99B H99B 119.4 . . ?
C10C C99B H99B 119.4 . . ?
C99B C10C C10D 121.2(19) . . ?
C99B C10C H10C 119.4 . . ?
C10D C10C H10C 119.4 . . ?
C96B C10D C10C 117.2(18) . . ?
C96B C10D H10D 121.4 . . ?
C10C C10D H10D 121.4 . . ?
C104 C103 C108 111.9(15) . . ?
C104 C103 Cl02 128.9(13) . . ?
C108 C103 Cl02 119.1(13) . . ?
C103 C104 C105 134.8(17) . . ?
C103 C104 H10E 112.6 . . ?
C105 C104 H10E 112.6 . . ?
C106 C105 C104 108.8(16) . . ?
C106 C105 H10F 125.6 . . ?
C104 C105 H10F 125.6 . . ?
C105 C106 C107 123.7(19) . . ?
C105 C106 H10G 118.2 . . ?
C107 C106 H10G 118.2 . . ?
C106 C107 C108 121.1(17) . . ?
C106 C107 H10H 119.5 . . ?
C108 C107 H10H 119.5 . . ?
C103 C108 C107 118.3(15) . . ?
C103 C108 H10I 120.9 . . ?
C107 C108 H10I 120.9 . . ?

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
O1A C2A C3A C4A 2(3) . . . . ?
C61A C2A C3A C4A -176.6(17) . . . . ?
O1A C2A C3A C31A 178.6(16) . . . . ?
C61A C2A C3A C31A 0(3) . . . . ?
C2A C3A C4A N5A -2(2) . . . . ?
C31A C3A C4A N5A -178.1(12) . . . . ?
C3A C4A N5A C6 178.7(12) . . . . ?
C4A C3A C31A O30A -5(2) . . . . ?
C2A C3A C31A O30A 178.1(16) . . . . ?
C4A C3A C31A C32A 173.7(14) . . . . ?
C2A C3A C31A C32A -3(2) . . . . ?
O30A C31A C32A C33A 20(2) . . . . ?
C3A C31A C32A C33A -159.4(14) . . . . ?
O30A C31A C32A C60A -174.1(13) . . . . ?
C3A C31A C32A C60A 7(2) . . . . ?
C31A C32A C33A N34A -6.9(19) . . . . ?
C60A C32A C33A N34A -173.7(11) . . . . ?
C32A C33A N34A C35 170.0(10) . . . . ?
C33A C32A C60A O59A -19.1(19) . . . . ?
C31A C32A C60A O59A 173.8(14) . . . . ?
C33A C32A C60A C61A 159.2(15) . . . . ?
C31A C32A C60A C61A -8(2) . . . . ?
O59A C60A C61A C62A -1(3) . . . . ?
C32A C60A C61A C62A -178.9(16) . . . . ?
O59A C60A C61A C2A -176.9(16) . . . . ?
C32A C60A C61A C2A 5(3) . . . . ?
O1A C2A C61A C62A 4(3) . . . . ?
C3A C2A C61A C62A -177.4(17) . . . . ?
O1A C2A C61A C60A -179.5(18) . . . . ?
C3A C2A C61A C60A -1(3) . . . . ?
C60A C61A C62A N63A 2(3) . . . . ?
C2A C61A C62A N63A 178.8(13) . . . . ?
C61A C62A N63A C64 176.1(13) . . . . ?
O1B C2B C3B C4B -2(4) . . . . ?
C61B C2B C3B C4B 180(2) . . . . ?
O1B C2B C3B C31B -176(2) . . . . ?
C61B C2B C3B C31B 6(3) . . . . ?
C2B C3B C4B N5B 5(3) . . . . ?
C31B C3B C4B N5B 178.6(16) . . . . ?
C3B C4B N5B C64 -178.3(16) . . . . ?
C4B C3B C31B O30B 6(3) . . . . ?
C2B C3B C31B O30B 180(2) . . . . ?
C4B C3B C31B C32B -170(2) . . . . ?
C2B C3B C31B C32B 3(3) . . . . ?
O30B C31B C32B C33B -12(3) . . . . ?
C3B C31B C32B C33B 165(2) . . . . ?
O30B C31B C32B C60B 171.6(17) . . . . ?
C3B C31B C32B C60B -12(3) . . . . ?
C31B C32B C33B N34B 4(2) . . . . ?
C60B C32B C33B N34B -179.4(14) . . . . ?
C32B C33B N34B C35 -167.0(13) . . . . ?
C33B C32B C60B O59B 12(3) . . . . ?
C31B C32B C60B O59B -171.4(17) . . . . ?
C33B C32B C60B C61B -166(2) . . . . ?
C31B C32B C60B C61B 11(3) . . . . ?
O59B C60B C61B C62B -8(4) . . . . ?
C32B C60B C61B C62B 169(2) . . . . ?
O59B C60B C61B C2B -179(2) . . . . ?
C32B C60B C61B C2B -2(4) . . . . ?
O1B C2B C61B C62B 4(3) . . . . ?
C3B C2B C61B C62B -179(2) . . . . ?
O1B C2B C61B C60B 175(2) . . . . ?
C3B C2B C61B C60B -7(4) . . . . ?
C60B C61B C62B N63B 4(3) . . . . ?
C2B C61B C62B N63B 175.5(17) . . . . ?
C61B C62B N63B C6 -176.7(17) . . . . ?
C62B N63B C6 C23 -163.3(10) . . . . ?
C62B N63B C6 C7 20.5(16) . . . . ?
C4A N5A C6 C23 22.9(13) . . . . ?
C4A N5A C6 C7 -161.7(8) . . . . ?
C23 C6 C7 C14 0.1(6) . . . . ?
N63B C6 C7 C14 175.9(8) . . . . ?
N5A C6 C7 C14 -176.0(5) . . . . ?
C23 C6 C7 C8 -179.5(4) . . . . ?
N63B C6 C7 C8 -3.7(10) . . . . ?
N5A C6 C7 C8 4.4(6) . . . . ?
C6 C7 C14 C15 0.6(6) . . . . ?
C8 C7 C14 C15 -179.8(4) . . . . ?
C7 C14 C15 C22 -1.4(6) . . . . ?
C7 C14 C15 C16 176.3(4) . . . . ?
C14 C15 C16 C17 -24.2(6) . . . . ?
C22 C15 C16 C17 153.4(4) . . . . ?
C14 C15 C16 C21 156.9(4) . . . . ?
C22 C15 C16 C21 -25.5(6) . . . . ?
C21 C16 C17 C18 1.0(6) . . . . ?
C15 C16 C17 C18 -177.9(4) . . . . ?
C16 C17 C18 C19 -0.4(6) . . . . ?
C17 C18 C19 C20 -0.6(6) . . . . ?
C18 C19 C20 C21 0.8(6) . . . . ?
C19 C20 C21 C16 -0.2(6) . . . . ?
C17 C16 C21 C20 -0.7(6) . . . . ?
C15 C16 C21 C20 178.2(4) . . . . ?
C14 C15 C22 C23 1.5(6) . . . . ?
C16 C15 C22 C23 -176.1(4) . . . . ?
C7 C6 C23 C22 0.0(6) . . . . ?
N63B C6 C23 C22 -176.8(6) . . . . ?
N5A C6 C23 C22 175.1(6) . . . . ?
C7 C6 C23 C24 -177.6(4) . . . . ?
N63B C6 C23 C24 5.6(7) . . . . ?
N5A C6 C23 C24 -2.5(8) . . . . ?
C15 C22 C23 C6 -0.9(6) . . . . ?
C15 C22 C23 C24 176.8(4) . . . . ?
C33B N34B C35 C52 179.2(11) . . . . ?
C33B N34B C35 C36 4.5(18) . . . . ?
C33A N34A C35 C52 29.6(13) . . . . ?
C33A N34A C35 C36 -154.6(8) . . . . ?
C52 C35 C36 C43 -2.8(6) . . . . ?
N34B C35 C36 C43 171.4(8) . . . . ?
N34A C35 C36 C43 -179.2(6) . . . . ?
C52 C35 C36 C37 176.3(4) . . . . ?
N34B C35 C36 C37 -9.5(10) . . . . ?
N34A C35 C36 C37 0.0(7) . . . . ?
C35 C36 C43 C44 -0.7(6) . . . . ?
C37 C36 C43 C44 -179.9(4) . . . . ?
C36 C43 C44 C51 2.8(6) . . . . ?
C36 C43 C44 C45 -178.1(4) . . . . ?
C43 C44 C45 C50 -149.6(4) . . . . ?
C51 C44 C45 C50 29.5(6) . . . . ?
C43 C44 C45 C46 32.0(6) . . . . ?
C51 C44 C45 C46 -148.9(4) . . . . ?
C50 C45 C46 C47 0.5(7) . . . . ?
C44 C45 C46 C47 179.1(4) . . . . ?
C45 C46 C47 C48 -0.4(7) . . . . ?
C46 C47 C48 C49 -0.3(7) . . . . ?
C47 C48 C49 C50 0.9(7) . . . . ?
C48 C49 C50 C45 -0.8(7) . . . . ?
C46 C45 C50 C49 0.0(6) . . . . ?
C44 C45 C50 C49 -178.5(4) . . . . ?
C43 C44 C51 C52 -1.4(6) . . . . ?
C45 C44 C51 C52 179.5(4) . . . . ?
C44 C51 C52 C35 -2.1(6) . . . . ?
C44 C51 C52 C53 176.1(4) . . . . ?
C36 C35 C52 C51 4.2(6) . . . . ?
N34B C35 C52 C51 -171.4(6) . . . . ?
N34A C35 C52 C51 179.7(7) . . . . ?
C36 C35 C52 C53 -173.9(4) . . . . ?
N34B C35 C52 C53 10.5(8) . . . . ?
N34A C35 C52 C53 1.6(9) . . . . ?
C62A N63A C64 C81 -153.5(8) . . . . ?
C62A N63A C64 C65 32.0(12) . . . . ?
C4B N5B C64 C81 26.6(15) . . . . ?
C4B N5B C64 C65 -161.0(9) . . . . ?
C81 C64 C65 C72 1.6(6) . . . . ?
N63A C64 C65 C72 175.5(6) . . . . ?
N5B C64 C65 C72 -172.0(6) . . . . ?
C81 C64 C65 C66 -176.9(4) . . . . ?
N63A C64 C65 C66 -2.9(8) . . . . ?
N5B C64 C65 C66 9.5(7) . . . . ?
C64 C65 C72 C73 -2.2(6) . . . . ?
C66 C65 C72 C73 176.3(4) . . . . ?
C65 C72 C73 C80 0.7(6) . . . . ?
C65 C72 C73 C74B -173.7(4) . . . . ?
C65 C72 C73 C74A 172.7(4) . . . . ?
C72 C73 C74A C75A -43.6(5) . . . . ?
C80 C73 C74A C75A 128.1(4) . . . . ?
C72 C73 C74A C79A 137.9(4) . . . . ?
C80 C73 C74A C79A -50.4(5) . . . . ?
C79A C74A C75A C76A 0.0 . . . . ?
C73 C74A C75A C76A -178.5(5) . . . . ?
C74A C75A C76A C77A 0.0 . . . . ?
C75A C76A C77A C78A 0.0 . . . . ?
C76A C77A C78A C79A 0.0 . . . . ?
C77A C78A C79A C74A 0.0 . . . . ?
C75A C74A C79A C78A 0.0 . . . . ?
C73 C74A C79A C78A 178.6(4) . . . . ?
C72 C73 C74B C75B -42.3(6) . . . . ?
C80 C73 C74B C75B 143.1(4) . . . . ?
C72 C73 C74B C79B 139.9(5) . . . . ?
C80 C73 C74B C79B -34.7(5) . . . . ?
C79B C74B C75B C76B 0.0 . . . . ?
C73 C74B C75B C76B -177.9(5) . . . . ?
C74B C75B C76B C77B 0.0 . . . . ?
C75B C76B C77B C78B 0.0 . . . . ?
C76B C77B C78B C79B 0.0 . . . . ?
C77B C78B C79B C74B 0.0 . . . . ?
C75B C74B C79B C78B 0.0 . . . . ?
C73 C74B C79B C78B 177.8(5) . . . . ?
C72 C73 C80 C81 1.5(6) . . . . ?
C74B C73 C80 C81 176.6(4) . . . . ?
C74A C73 C80 C81 -170.2(4) . . . . ?
C73 C80 C81 C64 -2.2(6) . . . . ?
C73 C80 C81 C82 172.6(4) . . . . ?
C65 C64 C81 C80 0.5(6) . . . . ?
N63A C64 C81 C80 -174.7(5) . . . . ?
N5B C64 C81 C80 172.1(8) . . . . ?
C65 C64 C81 C82 -173.9(4) . . . . ?
N63A C64 C81 C82 10.8(7) . . . . ?
N5B C64 C81 C82 -2.3(10) . . . . ?
C94A C89A C90A C91A 0.0(14) . . . . ?
Cl8A C89A C90A C91A -180.0(7) . . . . ?
C89A C90A C91A C92A -1.4(14) . . . . ?
C90A C91A C92A C93A 1.9(12) . . . . ?
C91A C92A C93A C94A -1.0(11) . . . . ?
C90A C89A C94A C93A 0.9(13) . . . . ?
Cl8A C89A C94A C93A -179.1(6) . . . . ?
C92A C93A C94A C89A -0.4(12) . . . . ?
C94B C89B C90B C91B 2(3) . . . . ?
Cl8B C89B C90B C91B -179.2(17) . . . . ?
C89B C90B C91B C92B -4(3) . . . . ?
C90B C91B C92B C93B 8(4) . . . . ?
C91B C92B C93B C94B -9(4) . . . . ?
C90B C89B C94B C93B -3(4) . . . . ?
Cl8B C89B C94B C93B 178(2) . . . . ?
C92B C93B C94B C89B 6(5) . . . . ?
C10B C96A C97A C98A -3.2(15) . . . . ?
Cl9A C96A C97A C98A -177.5(9) . . . . ?
C96A C97A C98A C99A -3.3(17) . . . . ?
C97A C98A C99A C10A 6.1(15) . . . . ?
C10D C96B C97B C98B -1(3) . . . . ?
Cl9B C96B C97B C98B 178(2) . . . . ?
C96B C97B C98B C99B -2(4) . . . . ?
C97B C98B C99B C10C 7(5) . . . . ?
C98B C99B C10C C10D -9(5) . . . . ?
C97B C96B C10D C10C -1(4) . . . . ?
Cl9B C96B C10D C10C -179(2) . . . . ?
C99B C10C C10D C96B 5(5) . . . . ?
C108 C103 C104 C105 2(3) . . . . ?
Cl02 C103 C104 C105 -176.5(15) . . . . ?
C103 C104 C105 C106 -9(3) . . . . ?
C104 C105 C106 C107 14(3) . . . . ?
C105 C106 C107 C108 -13(3) . . . . ?
C104 C103 C108 C107 1(3) . . . . ?
Cl02 C103 C108 C107 179.3(18) . . . . ?
C106 C107 C108 C103 4(4) . . . . ?