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

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H55 N3 O4, C H Cl3'
_chemical_formula_sum            'C37 H56 Cl3 N3 O4'
_chemical_formula_weight         713.20

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'

_cell_length_a                   13.262(3)
_cell_length_b                   13.508(2)
_cell_length_c                   24.549(4)
_cell_angle_alpha                76.154(8)
_cell_angle_beta                 86.364(9)
_cell_angle_gamma                63.763(8)
_cell_volume                     3825.5(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9270
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      22.80

_exptl_crystal_description       needle
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1528
_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6193
_exptl_absorpt_correction_T_max  0.74520
_exptl_absorpt_process_details   
;
SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction  
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            50819
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0885
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         25.40
_reflns_number_total             24785
_reflns_number_gt                17786
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR-92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1058P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_chemical_absolute_configuration unk
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(5)
_refine_ls_number_reflns         24785
_refine_ls_number_parameters     1717
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.1753
_refine_ls_wR_factor_gt          0.1517
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_restrained_S_all      0.977
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9739(4) 0.9895(4) 0.4839(2) 0.0239(11) Uani 1 1 d . . .
H1 H 0.9467 0.9432 0.5136 0.029 Uiso 1 1 calc R . .
C2 C 0.8754(4) 1.0878(4) 0.4490(2) 0.0242(11) Uani 1 1 d . . .
H2A H 0.9020 1.1364 0.4213 0.029 Uiso 1 1 calc R . .
H2B H 0.8230 1.1344 0.4735 0.029 Uiso 1 1 calc R . .
C3 C 0.8153(4) 1.0415(4) 0.41887(19) 0.0244(11) Uani 1 1 d . . .
H3A H 0.7489 1.1060 0.3971 0.029 Uiso 1 1 calc R . .
H3B H 0.7878 0.9946 0.4473 0.029 Uiso 1 1 calc R . .
C4 C 0.8901(4) 0.9686(4) 0.37852(19) 0.0197(10) Uani 1 1 d . . .
C5 C 0.9978(4) 0.8789(4) 0.4109(2) 0.0254(11) Uani 1 1 d . . .
C6 C 1.0541(4) 0.9160(4) 0.4479(2) 0.0269(12) Uani 1 1 d . . .
H6A H 1.1128 0.8477 0.4726 0.032 Uiso 1 1 calc R . .
H6B H 1.0919 0.9584 0.4240 0.032 Uiso 1 1 calc R . .
C7 C 1.0452(5) 0.7724(5) 0.4059(2) 0.0432(16) Uani 1 1 d . . .
H7 H 1.1129 0.7214 0.4276 0.052 Uiso 1 1 calc R . .
C8 C 1.0009(6) 0.7259(5) 0.3688(3) 0.0525(18) Uani 1 1 d . . .
H8A H 0.9702 0.6761 0.3924 0.063 Uiso 1 1 calc R . .
H8B H 1.0637 0.6790 0.3483 0.063 Uiso 1 1 calc R . .
C9 C 0.9083(4) 0.8199(4) 0.3261(2) 0.0296(12) Uani 1 1 d . . .
H9 H 0.9442 0.8557 0.2958 0.036 Uiso 1 1 calc R . .
C10 C 0.8293(4) 0.9103(4) 0.35668(19) 0.0239(11) Uani 1 1 d . . .
H10 H 0.8056 0.8691 0.3905 0.029 Uiso 1 1 calc R . .
C11 C 0.7198(4) 0.9965(4) 0.3206(2) 0.0252(11) Uani 1 1 d . . .
H11A H 0.6656 1.0426 0.3447 0.030 Uiso 1 1 calc R . .
H11B H 0.7381 1.0487 0.2905 0.030 Uiso 1 1 calc R . .
C12 C 0.6640(4) 0.9424(4) 0.2940(2) 0.0278(12) Uani 1 1 d . . .
H12A H 0.5987 1.0027 0.2696 0.033 Uiso 1 1 calc R . .
H12B H 0.6356 0.8987 0.3238 0.033 Uiso 1 1 calc R . .
C13 C 0.7450(4) 0.8630(4) 0.25898(18) 0.0203(10) Uani 1 1 d . . .
C14 C 0.8445(5) 0.7726(4) 0.2995(2) 0.0340(13) Uani 1 1 d . . .
H14 H 0.8113 0.7361 0.3310 0.041 Uiso 1 1 calc R . .
C15 C 0.9097(6) 0.6828(5) 0.2661(3) 0.064(2) Uani 1 1 d . . .
H15A H 0.9536 0.6075 0.2914 0.077 Uiso 1 1 calc R . .
H15B H 0.9613 0.7045 0.2407 0.077 Uiso 1 1 calc R . .
C16 C 0.8159(5) 0.6820(5) 0.2326(3) 0.0530(19) Uani 1 1 d . . .
H16A H 0.8089 0.6105 0.2472 0.064 Uiso 1 1 calc R . .
H16B H 0.8333 0.6881 0.1924 0.064 Uiso 1 1 calc R . .
C17 C 0.7041(4) 0.7858(4) 0.2394(2) 0.0279(12) Uani 1 1 d . . .
H17 H 0.6651 0.7581 0.2713 0.033 Uiso 1 1 calc R . .
C18 C 0.6245(4) 0.8347(4) 0.1867(2) 0.0239(11) Uani 1 1 d . . .
H18 H 0.6668 0.8521 0.1536 0.029 Uiso 1 1 calc R . .
C19 C 0.5883(5) 0.7460(4) 0.1774(2) 0.0317(12) Uani 1 1 d . . .
H19A H 0.6546 0.6708 0.1853 0.038 Uiso 1 1 calc R . .
H19B H 0.5316 0.7419 0.2049 0.038 Uiso 1 1 calc R . .
C20 C 0.5396(5) 0.7687(4) 0.1191(2) 0.0283(12) Uani 1 1 d . . .
H20A H 0.5984 0.7651 0.0916 0.034 Uiso 1 1 calc R . .
H20B H 0.4773 0.8464 0.1095 0.034 Uiso 1 1 calc R . .
C21 C 0.4957(4) 0.6844(4) 0.1140(2) 0.0273(12) Uani 1 1 d . . .
H21A H 0.4352 0.6901 0.1406 0.033 Uiso 1 1 calc R . .
H21B H 0.5575 0.6066 0.1252 0.033 Uiso 1 1 calc R . .
C22 C 0.5379(5) 0.6806(4) 0.0145(2) 0.0312(12) Uani 1 1 d . . .
H22A H 0.5050 0.6928 -0.0226 0.047 Uiso 1 1 calc R . .
H22B H 0.5959 0.6021 0.0261 0.047 Uiso 1 1 calc R . .
H22C H 0.5718 0.7327 0.0126 0.047 Uiso 1 1 calc R . .
C23 C 0.4500(4) 0.7019(4) 0.0553(2) 0.0288(12) Uani 1 1 d . . .
H23 H 0.3911 0.7820 0.0428 0.035 Uiso 1 1 calc R . .
C24 C 0.3959(5) 0.6218(5) 0.0569(2) 0.0373(13) Uani 1 1 d . . .
H24A H 0.3364 0.6359 0.0839 0.056 Uiso 1 1 calc R . .
H24B H 0.4533 0.5428 0.0683 0.056 Uiso 1 1 calc R . .
H24C H 0.3636 0.6353 0.0195 0.056 Uiso 1 1 calc R . .
C25 C 0.9207(4) 1.0458(4) 0.3304(2) 0.0281(12) Uani 1 1 d . . .
H25A H 0.8519 1.1046 0.3089 0.042 Uiso 1 1 calc R . .
H25B H 0.9711 1.0003 0.3056 0.042 Uiso 1 1 calc R . .
H25C H 0.9584 1.0817 0.3460 0.042 Uiso 1 1 calc R . .
C26 C 0.7825(4) 0.9283(5) 0.2096(2) 0.0302(12) Uani 1 1 d . . .
H26A H 0.8342 0.8758 0.1879 0.045 Uiso 1 1 calc R . .
H26B H 0.8208 0.9658 0.2233 0.045 Uiso 1 1 calc R . .
H26C H 0.7166 0.9856 0.1855 0.045 Uiso 1 1 calc R . .
C27 C 0.5191(4) 0.9440(4) 0.1891(2) 0.0278(12) Uani 1 1 d . . .
H27A H 0.5413 1.0012 0.1947 0.042 Uiso 1 1 calc R . .
H27B H 0.4744 0.9282 0.2203 0.042 Uiso 1 1 calc R . .
H27C H 0.4741 0.9727 0.1537 0.042 Uiso 1 1 calc R . .
C28 C 0.9985(4) 1.0815(4) 0.5526(2) 0.0214(11) Uani 1 1 d . . .
C29 C 1.0464(4) 1.1729(4) 0.61468(19) 0.0230(11) Uani 1 1 d . . .
H29A H 1.1180 1.1549 0.6339 0.028 Uiso 1 1 calc R . .
H29B H 1.0022 1.1442 0.6424 0.028 Uiso 1 1 calc R . .
C30 C 0.9808(4) 1.3014(4) 0.59395(19) 0.0232(11) Uani 1 1 d . . .
H30A H 1.0232 1.3295 0.5648 0.028 Uiso 1 1 calc R . .
H30B H 0.9075 1.3195 0.5765 0.028 Uiso 1 1 calc R . .
C31 C 1.0366(4) 1.3846(4) 0.65960(19) 0.0191(10) Uani 1 1 d . . .
C32 C 1.1430(4) 1.3603(4) 0.63777(19) 0.0236(11) Uani 1 1 d . . .
H32 H 1.1644 1.3241 0.6074 0.028 Uiso 1 1 calc R . .
C33 C 1.2167(4) 1.3883(4) 0.6598(2) 0.0234(11) Uani 1 1 d . . .
H33 H 1.2892 1.3698 0.6452 0.028 Uiso 1 1 calc R . .
C34 C 1.1859(4) 1.4431(4) 0.70293(18) 0.0189(10) Uani 1 1 d . . .
C35 C 1.0824(4) 1.4676(4) 0.72568(19) 0.0238(11) Uani 1 1 d . . .
H35 H 1.0618 1.5047 0.7558 0.029 Uiso 1 1 calc R . .
C36 C 1.0099(4) 1.4382(4) 0.7047(2) 0.0258(11) Uani 1 1 d . . .
H36 H 0.9390 1.4543 0.7209 0.031 Uiso 1 1 calc R . .
C37 C 0.6314(4) 0.5363(4) 0.43301(19) 0.0219(11) Uani 1 1 d . . .
H37 H 0.5545 0.5834 0.4445 0.026 Uiso 1 1 calc R . .
C38 C 0.6406(4) 0.5822(4) 0.37220(19) 0.0262(11) Uani 1 1 d . . .
H38A H 0.7186 0.5415 0.3611 0.031 Uiso 1 1 calc R . .
H38B H 0.6220 0.6638 0.3653 0.031 Uiso 1 1 calc R . .
C39 C 0.5592(4) 0.5669(4) 0.3372(2) 0.0255(11) Uani 1 1 d . . .
H39A H 0.5662 0.5973 0.2970 0.031 Uiso 1 1 calc R . .
H39B H 0.4813 0.6124 0.3469 0.031 Uiso 1 1 calc R . .
C40 C 0.5791(4) 0.4426(4) 0.34571(18) 0.0211(11) Uani 1 1 d . . .
C41 C 0.5800(4) 0.3935(4) 0.40886(18) 0.0194(10) Uani 1 1 d . . .
C42 C 0.6510(4) 0.4145(4) 0.44608(19) 0.0219(11) Uani 1 1 d . . .
H42A H 0.6341 0.3922 0.4857 0.026 Uiso 1 1 calc R . .
H42B H 0.7314 0.3658 0.4417 0.026 Uiso 1 1 calc R . .
C43 C 0.4830(4) 0.4387(4) 0.31503(18) 0.0220(11) Uani 1 1 d . . .
H43 H 0.4112 0.4955 0.3266 0.026 Uiso 1 1 calc R . .
C44 C 0.4804(4) 0.3232(4) 0.33516(19) 0.0219(11) Uani 1 1 d . . .
H44 H 0.5566 0.2627 0.3308 0.026 Uiso 1 1 calc R . .
C45 C 0.4552(4) 0.3035(4) 0.39717(19) 0.0252(11) Uani 1 1 d . . .
H45A H 0.3739 0.3489 0.4013 0.030 Uiso 1 1 calc R . .
H45B H 0.4733 0.2224 0.4122 0.030 Uiso 1 1 calc R . .
C46 C 0.5216(4) 0.3359(4) 0.43045(19) 0.0242(11) Uani 1 1 d . . .
H46 H 0.5222 0.3134 0.4702 0.029 Uiso 1 1 calc R . .
C47 C 0.4826(4) 0.4764(4) 0.25100(19) 0.0249(11) Uani 1 1 d . . .
H47A H 0.5583 0.4319 0.2385 0.030 Uiso 1 1 calc R . .
H47B H 0.4676 0.5574 0.2407 0.030 Uiso 1 1 calc R . .
C48 C 0.3952(4) 0.4621(4) 0.2196(2) 0.0268(12) Uani 1 1 d . . .
H48A H 0.3187 0.5149 0.2276 0.032 Uiso 1 1 calc R . .
H48B H 0.4041 0.4823 0.1786 0.032 Uiso 1 1 calc R . .
C49 C 0.4076(4) 0.3418(4) 0.23643(19) 0.0217(11) Uani 1 1 d . . .
C50 C 0.3949(4) 0.3145(4) 0.30009(19) 0.0221(11) Uani 1 1 d . . .
H50 H 0.3200 0.3746 0.3066 0.026 Uiso 1 1 calc R . .
C51 C 0.3821(4) 0.2055(4) 0.31332(19) 0.0239(11) Uani 1 1 d . . .
H51A H 0.3390 0.1999 0.3474 0.029 Uiso 1 1 calc R . .
H51B H 0.4566 0.1385 0.3191 0.029 Uiso 1 1 calc R . .
C52 C 0.3178(4) 0.2138(4) 0.26141(19) 0.0246(11) Uani 1 1 d . . .
H52A H 0.2409 0.2232 0.2709 0.029 Uiso 1 1 calc R . .
H52B H 0.3572 0.1440 0.2473 0.029 Uiso 1 1 calc R . .
C53 C 0.3125(4) 0.3185(4) 0.2162(2) 0.0252(11) Uani 1 1 d . . .
H53 H 0.2392 0.3841 0.2196 0.030 Uiso 1 1 calc R . .
C54 C 0.3132(4) 0.3029(4) 0.1562(2) 0.0236(11) Uani 1 1 d . . .
H54 H 0.3827 0.2327 0.1536 0.028 Uiso 1 1 calc R . .
C55 C 0.2117(4) 0.2855(5) 0.1425(2) 0.0278(12) Uani 1 1 d . . .
H55A H 0.1991 0.2344 0.1755 0.033 Uiso 1 1 calc R . .
H55B H 0.1440 0.3596 0.1357 0.033 Uiso 1 1 calc R . .
C56 C 0.2253(4) 0.2358(4) 0.0917(2) 0.0271(12) Uani 1 1 d . . .
H56A H 0.2840 0.1562 0.1013 0.032 Uiso 1 1 calc R . .
H56B H 0.2526 0.2784 0.0608 0.032 Uiso 1 1 calc R . .
C57 C 0.1196(4) 0.2372(4) 0.0703(2) 0.0258(11) Uani 1 1 d . . .
H57A H 0.0591 0.3160 0.0633 0.031 Uiso 1 1 calc R . .
H57B H 0.0953 0.1899 0.1003 0.031 Uiso 1 1 calc R . .
C58 C 0.1321(4) 0.1949(5) 0.0171(2) 0.0317(13) Uani 1 1 d . . .
H58 H 0.1642 0.2381 -0.0114 0.038 Uiso 1 1 calc R . .
C59 C 0.0159(5) 0.2205(6) -0.0066(3) 0.0507(16) Uani 1 1 d . . .
H59A H -0.0342 0.3018 -0.0119 0.076 Uiso 1 1 calc R . .
H59B H -0.0164 0.1766 0.0198 0.076 Uiso 1 1 calc R . .
H59C H 0.0244 0.1996 -0.0428 0.076 Uiso 1 1 calc R . .
C60 C 0.2106(5) 0.0706(5) 0.0251(3) 0.0463(16) Uani 1 1 d . . .
H60A H 0.2149 0.0483 -0.0105 0.069 Uiso 1 1 calc R . .
H60B H 0.1823 0.0260 0.0537 0.069 Uiso 1 1 calc R . .
H60C H 0.2857 0.0565 0.0373 0.069 Uiso 1 1 calc R . .
C61 C 0.3183(4) 0.4016(4) 0.1125(2) 0.0304(12) Uani 1 1 d . . .
H61A H 0.3837 0.4116 0.1215 0.046 Uiso 1 1 calc R . .
H61B H 0.2495 0.4712 0.1128 0.046 Uiso 1 1 calc R . .
H61C H 0.3250 0.3856 0.0753 0.046 Uiso 1 1 calc R . .
C62 C 0.5233(4) 0.2570(4) 0.2202(2) 0.0248(11) Uani 1 1 d . . .
H62A H 0.5292 0.1799 0.2314 0.037 Uiso 1 1 calc R . .
H62B H 0.5838 0.2602 0.2396 0.037 Uiso 1 1 calc R . .
H62C H 0.5299 0.2774 0.1795 0.037 Uiso 1 1 calc R . .
C63 C 0.6957(4) 0.3743(4) 0.3239(2) 0.0277(12) Uani 1 1 d . . .
H63A H 0.6962 0.4053 0.2835 0.041 Uiso 1 1 calc R . .
H63B H 0.7106 0.2944 0.3306 0.041 Uiso 1 1 calc R . .
H63C H 0.7541 0.3799 0.3438 0.041 Uiso 1 1 calc R . .
C64 C 0.6864(4) 0.5706(4) 0.51472(17) 0.0170(10) Uani 1 1 d . . .
C65 C 0.7477(4) 0.6289(4) 0.58821(19) 0.0210(11) Uani 1 1 d . . .
H65A H 0.8202 0.6108 0.6065 0.025 Uiso 1 1 calc R . .
H65B H 0.7073 0.5944 0.6155 0.025 Uiso 1 1 calc R . .
C66 C 0.6777(4) 0.7572(4) 0.57159(18) 0.0215(11) Uani 1 1 d . . .
H66A H 0.7155 0.7901 0.5418 0.026 Uiso 1 1 calc R . .
H66B H 0.6034 0.7742 0.5557 0.026 Uiso 1 1 calc R . .
C67 C 0.7348(4) 0.8423(4) 0.63576(19) 0.0190(10) Uani 1 1 d . . .
C68 C 0.7047(4) 0.9099(4) 0.67500(18) 0.0203(10) Uani 1 1 d . . .
H68 H 0.6316 0.9332 0.6894 0.024 Uiso 1 1 calc R . .
C69 C 0.7780(4) 0.9432(4) 0.69317(19) 0.0227(11) Uani 1 1 d . . .
H69 H 0.7556 0.9901 0.7192 0.027 Uiso 1 1 calc R . .
C70 C 0.8846(4) 0.9074(4) 0.6729(2) 0.0251(11) Uani 1 1 d . . .
C71 C 0.9174(4) 0.8415(4) 0.6335(2) 0.0270(12) Uani 1 1 d . . .
H71 H 0.9904 0.8199 0.6190 0.032 Uiso 1 1 calc R . .
C72 C 0.8445(4) 0.8076(4) 0.6154(2) 0.0238(11) Uani 1 1 d . . .
H72 H 0.8677 0.7608 0.5893 0.029 Uiso 1 1 calc R . .
C73 C 0.7008(4) 0.5681(4) 0.76089(19) 0.0223(11) Uani 1 1 d . . .
H73 H 0.7561 0.5701 0.7315 0.027 Uiso 1 1 calc R . .
C74 C 0.7644(4) 0.4847(4) 0.8138(2) 0.0240(11) Uani 1 1 d . . .
H74A H 0.8175 0.4124 0.8045 0.029 Uiso 1 1 calc R . .
H74B H 0.7106 0.4689 0.8400 0.029 Uiso 1 1 calc R . .
C75 C 0.8293(4) 0.5270(4) 0.84267(19) 0.0213(11) Uani 1 1 d . . .
C76 C 0.7644(4) 0.6474(4) 0.85102(19) 0.0215(11) Uani 1 1 d . . .
C77 C 0.7072(4) 0.7247(4) 0.7948(2) 0.0250(11) Uani 1 1 d . . .
H77A H 0.7657 0.7280 0.7683 0.030 Uiso 1 1 calc R . .
H77B H 0.6605 0.8024 0.7999 0.030 Uiso 1 1 calc R . .
C78 C 0.6323(4) 0.6862(4) 0.76856(19) 0.0244(11) Uani 1 1 d . . .
H78A H 0.5699 0.6881 0.7933 0.029 Uiso 1 1 calc R . .
H78B H 0.5994 0.7388 0.7318 0.029 Uiso 1 1 calc R . .
C79 C 0.9383(4) 0.4626(4) 0.8582(2) 0.0294(12) Uani 1 1 d . . .
H79 H 0.9751 0.3921 0.8477 0.035 Uiso 1 1 calc R . .
C80 C 1.0060(4) 0.4939(4) 0.8910(2) 0.0307(12) Uani 1 1 d . . .
H80A H 1.0584 0.5152 0.8660 0.037 Uiso 1 1 calc R . .
H80B H 1.0514 0.4275 0.9213 0.037 Uiso 1 1 calc R . .
C81 C 0.9300(4) 0.5933(4) 0.9167(2) 0.0257(11) Uani 1 1 d . . .
H81 H 0.8869 0.5658 0.9463 0.031 Uiso 1 1 calc R . .
C82 C 0.8455(4) 0.6879(4) 0.8716(2) 0.0239(11) Uani 1 1 d . . .
H82 H 0.8904 0.7005 0.8386 0.029 Uiso 1 1 calc R . .
C83 C 0.7854(5) 0.8015(4) 0.8880(2) 0.0322(13) Uani 1 1 d . . .
H83A H 0.7238 0.7993 0.9125 0.039 Uiso 1 1 calc R . .
H83B H 0.7505 0.8616 0.8535 0.039 Uiso 1 1 calc R . .
C84 C 0.8584(4) 0.8356(4) 0.9183(2) 0.0294(12) Uani 1 1 d . . .
H84A H 0.9115 0.8524 0.8919 0.035 Uiso 1 1 calc R . .
H84B H 0.8098 0.9053 0.9311 0.035 Uiso 1 1 calc R . .
C85 C 0.9244(4) 0.7405(4) 0.9688(2) 0.0260(11) Uani 1 1 d . . .
C86 C 0.9978(4) 0.6363(4) 0.9445(2) 0.0260(11) Uani 1 1 d . . .
H86 H 1.0424 0.6609 0.9147 0.031 Uiso 1 1 calc R . .
C87 C 1.0809(5) 0.5504(4) 0.9922(2) 0.0355(13) Uani 1 1 d . . .
H87A H 1.1520 0.5007 0.9777 0.043 Uiso 1 1 calc R . .
H87B H 1.0487 0.5028 1.0166 0.043 Uiso 1 1 calc R . .
C88 C 1.1003(4) 0.6274(4) 1.0245(2) 0.0282(12) Uani 1 1 d . . .
H88A H 1.0882 0.6054 1.0649 0.034 Uiso 1 1 calc R . .
H88B H 1.1784 0.6184 1.0206 0.034 Uiso 1 1 calc R . .
C89 C 1.0156(4) 0.7529(4) 0.9993(2) 0.0242(11) Uani 1 1 d . . .
H89 H 1.0549 0.7857 0.9696 0.029 Uiso 1 1 calc R . .
C90 C 0.9815(4) 0.8245(4) 1.0430(2) 0.0296(12) Uani 1 1 d . . .
H90 H 0.9432 0.7910 1.0730 0.036 Uiso 1 1 calc R . .
C91 C 1.0858(4) 0.8173(5) 1.0711(2) 0.0310(12) Uani 1 1 d . . .
H91A H 1.1403 0.7363 1.0831 0.037 Uiso 1 1 calc R . .
H91B H 1.1217 0.8552 1.0426 0.037 Uiso 1 1 calc R . .
C92 C 1.0646(4) 0.8696(5) 1.1215(2) 0.0344(13) Uani 1 1 d . . .
H92A H 1.0351 0.9530 1.1081 0.041 Uiso 1 1 calc R . .
H92B H 1.0064 0.8537 1.1439 0.041 Uiso 1 1 calc R . .
C93 C 1.1695(5) 0.8246(5) 1.1589(2) 0.0372(14) Uani 1 1 d . . .
H93A H 1.2258 0.8442 1.1366 0.045 Uiso 1 1 calc R . .
H93B H 1.2012 0.7408 1.1699 0.045 Uiso 1 1 calc R . .
C94 C 1.1529(5) 0.8689(5) 1.2126(2) 0.0350(13) Uani 1 1 d . . .
H94 H 1.0860 0.8620 1.2308 0.042 Uiso 1 1 calc R . .
C95 C 1.1287(6) 0.9921(5) 1.2010(3) 0.0538(17) Uani 1 1 d . . .
H95A H 1.1183 1.0158 1.2365 0.081 Uiso 1 1 calc R . .
H95B H 1.0600 1.0383 1.1768 0.081 Uiso 1 1 calc R . .
H95C H 1.1919 1.0024 1.1821 0.081 Uiso 1 1 calc R . .
C96 C 1.2532(6) 0.7969(6) 1.2542(3) 0.066(2) Uani 1 1 d . . .
H96A H 1.2677 0.7171 1.2617 0.099 Uiso 1 1 calc R . .
H96B H 1.2370 0.8223 1.2893 0.099 Uiso 1 1 calc R . .
H96C H 1.3197 0.8049 1.2384 0.099 Uiso 1 1 calc R . .
C97 C 0.8984(5) 0.9485(5) 1.0196(2) 0.0402(14) Uani 1 1 d . . .
H97A H 0.8792 0.9893 1.0497 0.060 Uiso 1 1 calc R . .
H97B H 0.8299 0.9519 1.0045 0.060 Uiso 1 1 calc R . .
H97C H 0.9327 0.9838 0.9896 0.060 Uiso 1 1 calc R . .
C98 C 0.8429(4) 0.7178(5) 1.0123(2) 0.0339(13) Uani 1 1 d . . .
H98A H 0.8863 0.6567 1.0444 0.051 Uiso 1 1 calc R . .
H98B H 0.7944 0.6952 0.9949 0.051 Uiso 1 1 calc R . .
H98C H 0.7964 0.7870 1.0251 0.051 Uiso 1 1 calc R . .
C99 C 0.6742(4) 0.6488(4) 0.8942(2) 0.0278(12) Uani 1 1 d . . .
H99A H 0.7111 0.5990 0.9304 0.042 Uiso 1 1 calc R . .
H99B H 0.6249 0.6218 0.8809 0.042 Uiso 1 1 calc R . .
H99C H 0.6295 0.7264 0.8986 0.042 Uiso 1 1 calc R . .
C100 C 0.6721(4) 0.4413(4) 0.7181(2) 0.0245(11) Uani 1 1 d . . .
C101 C 0.6351(4) 0.3022(4) 0.6877(2) 0.0262(11) Uani 1 1 d . . .
H10A H 0.5774 0.2734 0.6944 0.031 Uiso 1 1 calc R . .
H10B H 0.7058 0.2424 0.7082 0.031 Uiso 1 1 calc R . .
C102 C 0.6545(4) 0.3263(4) 0.6250(2) 0.0272(11) Uani 1 1 d . . .
H10C H 0.5852 0.3897 0.6050 0.033 Uiso 1 1 calc R . .
H10D H 0.7154 0.3506 0.6187 0.033 Uiso 1 1 calc R . .
C103 C 0.6069(4) 0.1999(4) 0.58464(18) 0.0200(10) Uani 1 1 d . . .
C104 C 0.4917(4) 0.2610(4) 0.5906(2) 0.0267(12) Uani 1 1 d . . .
H104 H 0.4657 0.3232 0.6080 0.032 Uiso 1 1 calc R . .
C105 C 0.4162(4) 0.2319(4) 0.5716(2) 0.0262(12) Uani 1 1 d . . .
H105 H 0.3379 0.2753 0.5750 0.031 Uiso 1 1 calc R . .
C106 C 0.4526(4) 0.1407(4) 0.54775(19) 0.0224(11) Uani 1 1 d . . .
C107 C 0.5661(4) 0.0777(4) 0.54010(18) 0.0223(11) Uani 1 1 d . . .
H107 H 0.5903 0.0155 0.5229 0.027 Uiso 1 1 calc R . .
C108 C 0.6429(4) 0.1080(4) 0.55825(19) 0.0224(11) Uani 1 1 d . . .
H108 H 0.7208 0.0667 0.5530 0.027 Uiso 1 1 calc R . .
C109 C 0.3787(4) 0.9962(4) 0.75669(19) 0.0216(11) Uani 1 1 d . . .
H109 H 0.4579 0.9363 0.7578 0.026 Uiso 1 1 calc R . .
C110 C 0.3740(4) 1.1130(4) 0.7336(2) 0.0275(12) Uani 1 1 d . . .
H11C H 0.2947 1.1715 0.7288 0.033 Uiso 1 1 calc R . .
H11D H 0.4077 1.1165 0.6965 0.033 Uiso 1 1 calc R . .
C111 C 0.4391(4) 1.1359(5) 0.77468(19) 0.0284(12) Uani 1 1 d . . .
H11E H 0.5194 1.0809 0.7760 0.034 Uiso 1 1 calc R . .
H11F H 0.4343 1.2128 0.7595 0.034 Uiso 1 1 calc R . .
C112 C 0.3994(4) 1.1285(4) 0.83473(19) 0.0218(11) Uani 1 1 d . . .
C113 C 0.3907(4) 1.0164(4) 0.85505(19) 0.0196(10) Uani 1 1 d . . .
C114 C 0.3329(4) 0.9866(4) 0.81459(19) 0.0227(11) Uani 1 1 d . . .
H11G H 0.3424 0.9080 0.8297 0.027 Uiso 1 1 calc R . .
H11H H 0.2512 1.0380 0.8118 0.027 Uiso 1 1 calc R . .
C115 C 0.4283(4) 0.9482(4) 0.9052(2) 0.0249(11) Uani 1 1 d . . .
H115 H 0.4204 0.8796 0.9138 0.030 Uiso 1 1 calc R . .
C116 C 0.4823(4) 0.9706(4) 0.94961(19) 0.0235(11) Uani 1 1 d . . .
H11I H 0.5639 0.9191 0.9531 0.028 Uiso 1 1 calc R . .
H11J H 0.4499 0.9536 0.9861 0.028 Uiso 1 1 calc R . .
C117 C 0.4651(4) 1.0950(4) 0.93633(19) 0.0213(10) Uani 1 1 d . . .
H117 H 0.3861 1.1451 0.9439 0.026 Uiso 1 1 calc R . .
C118 C 0.4853(4) 1.1308(4) 0.87372(19) 0.0223(11) Uani 1 1 d . . .
H118 H 0.5607 1.0719 0.8669 0.027 Uiso 1 1 calc R . .
C119 C 0.4935(4) 1.2456(4) 0.8594(2) 0.0287(12) Uani 1 1 d . . .
H11K H 0.5215 1.2572 0.8211 0.034 Uiso 1 1 calc R . .
H11L H 0.4172 1.3082 0.8591 0.034 Uiso 1 1 calc R . .
C120 C 0.5716(4) 1.2512(4) 0.90105(19) 0.0268(11) Uani 1 1 d . . .
H12C H 0.6500 1.1965 0.8971 0.032 Uiso 1 1 calc R . .
H12D H 0.5681 1.3282 0.8914 0.032 Uiso 1 1 calc R . .
C121 C 0.5412(4) 1.2250(4) 0.96180(19) 0.0227(11) Uani 1 1 d . . .
C122 C 0.5458(4) 1.1056(4) 0.97314(18) 0.0222(11) Uani 1 1 d . . .
H122 H 0.6233 1.0539 0.9643 0.027 Uiso 1 1 calc R . .
C123 C 0.5385(4) 1.0708(4) 1.03644(19) 0.0261(11) Uani 1 1 d . . .
H12E H 0.5755 0.9872 1.0502 0.031 Uiso 1 1 calc R . .
H12F H 0.4593 1.1006 1.0473 0.031 Uiso 1 1 calc R . .
C124 C 0.6019(4) 1.1257(4) 1.05942(19) 0.0250(11) Uani 1 1 d . . .
H12G H 0.6729 1.0663 1.0798 0.030 Uiso 1 1 calc R . .
H12H H 0.5551 1.1712 1.0857 0.030 Uiso 1 1 calc R . .
C125 C 0.6275(4) 1.2038(4) 1.00792(18) 0.0206(11) Uani 1 1 d . . .
H125 H 0.7034 1.1560 0.9957 0.025 Uiso 1 1 calc R . .
C126 C 0.6360(4) 1.3035(4) 1.0234(2) 0.0290(12) Uani 1 1 d . . .
H126 H 0.5614 1.3516 1.0368 0.035 Uiso 1 1 calc R . .
C127 C 0.7252(4) 1.2583(4) 1.0721(2) 0.0287(12) Uani 1 1 d . . .
H12I H 0.7096 1.2045 1.1025 0.034 Uiso 1 1 calc R . .
H12J H 0.8002 1.2153 1.0584 0.034 Uiso 1 1 calc R . .
C128 C 0.7300(5) 1.3496(5) 1.0969(2) 0.0312(12) Uani 1 1 d . . .
H12K H 0.6552 1.3936 1.1105 0.037 Uiso 1 1 calc R . .
H12L H 0.7478 1.4026 1.0672 0.037 Uiso 1 1 calc R . .
C129 C 0.8183(4) 1.2992(4) 1.1456(2) 0.0294(12) Uani 1 1 d . . .
H12M H 0.8006 1.2452 1.1747 0.035 Uiso 1 1 calc R . .
H12N H 0.8927 1.2555 1.1315 0.035 Uiso 1 1 calc R . .
C130 C 0.8270(4) 1.3858(5) 1.1730(2) 0.0293(12) Uani 1 1 d . . .
H130 H 0.7528 1.4248 1.1894 0.035 Uiso 1 1 calc R . .
C131 C 0.9153(4) 1.3256(5) 1.2213(2) 0.0341(13) Uani 1 1 d . . .
H13A H 0.8990 1.2677 1.2473 0.051 Uiso 1 1 calc R . .
H13B H 0.9140 1.3810 1.2412 0.051 Uiso 1 1 calc R . .
H13C H 0.9899 1.2895 1.2065 0.051 Uiso 1 1 calc R . .
C132 C 0.8481(5) 1.4773(5) 1.1313(2) 0.0345(13) Uani 1 1 d . . .
H13D H 0.7894 1.5148 1.1010 0.052 Uiso 1 1 calc R . .
H13E H 0.9218 1.4426 1.1154 0.052 Uiso 1 1 calc R . .
H13F H 0.8468 1.5336 1.1506 0.052 Uiso 1 1 calc R . .
C133 C 0.6624(5) 1.3768(5) 0.9733(2) 0.0348(13) Uani 1 1 d . . .
H13G H 0.6656 1.4404 0.9845 0.052 Uiso 1 1 calc R . .
H13H H 0.6036 1.4062 0.9435 0.052 Uiso 1 1 calc R . .
H13I H 0.7353 1.3312 0.9595 0.052 Uiso 1 1 calc R . .
C134 C 0.4258(4) 1.3153(4) 0.9717(2) 0.0277(12) Uani 1 1 d . . .
H13J H 0.4083 1.2968 1.0111 0.041 Uiso 1 1 calc R . .
H13K H 0.3685 1.3175 0.9475 0.041 Uiso 1 1 calc R . .
H13L H 0.4266 1.3897 0.9627 0.041 Uiso 1 1 calc R . .
C135 C 0.2802(4) 1.2266(4) 0.8364(2) 0.0312(12) Uani 1 1 d . . .
H13M H 0.2562 1.2205 0.8752 0.047 Uiso 1 1 calc R . .
H13N H 0.2267 1.2214 0.8128 0.047 Uiso 1 1 calc R . .
H13O H 0.2826 1.2998 0.8224 0.047 Uiso 1 1 calc R . .
C136 C 0.3510(4) 0.9329(4) 0.67828(19) 0.0182(10) Uani 1 1 d . . .
C137 C 0.3124(4) 0.8454(4) 0.6113(2) 0.0241(11) Uani 1 1 d . . .
H13P H 0.3619 0.8700 0.5855 0.029 Uiso 1 1 calc R . .
H13Q H 0.2447 0.8618 0.5892 0.029 Uiso 1 1 calc R . .
C138 C 0.3744(4) 0.7180(4) 0.6370(2) 0.0241(11) Uani 1 1 d . . .
H13R H 0.4465 0.7011 0.6554 0.029 Uiso 1 1 calc R . .
H13S H 0.3285 0.6958 0.6663 0.029 Uiso 1 1 calc R . .
C139 C 0.3203(4) 0.6276(4) 0.57479(19) 0.0202(10) Uani 1 1 d . . .
C140 C 0.3497(4) 0.5659(4) 0.53279(19) 0.0212(11) Uani 1 1 d . . .
H140 H 0.4224 0.5445 0.5181 0.025 Uiso 1 1 calc R . .
C141 C 0.2754(4) 0.5362(4) 0.5127(2) 0.0246(11) Uani 1 1 d . . .
H141 H 0.2971 0.4929 0.4851 0.030 Uiso 1 1 calc R . .
C142 C 0.1694(4) 0.5693(4) 0.5329(2) 0.0282(12) Uani 1 1 d . . .
C143 C 0.1368(4) 0.6334(4) 0.5735(2) 0.0285(12) Uani 1 1 d . . .
H143 H 0.0628 0.6571 0.5867 0.034 Uiso 1 1 calc R . .
C144 C 0.2108(4) 0.6622(4) 0.5944(2) 0.0225(11) Uani 1 1 d . . .
H144 H 0.1883 0.7054 0.6221 0.027 Uiso 1 1 calc R . .
C145 C 0.2802(6) 0.6459(6) 0.8398(3) 0.0509(17) Uani 1 1 d . . .
H145 H 0.2547 0.5851 0.8441 0.061 Uiso 1 1 calc R . .
C146 C 0.9858(5) 0.0836(5) 0.8223(2) 0.0403(14) Uani 1 1 d . . .
H146 H 1.0023 0.0241 0.8010 0.048 Uiso 1 1 calc R . .
C147 C 0.4065(5) 0.9101(5) 0.4160(2) 0.0382(14) Uani 1 1 d . . .
H147 H 0.3675 0.9863 0.4250 0.046 Uiso 1 1 calc R . .
C148 C 1.0905(4) 0.3114(5) 0.4149(3) 0.0404(14) Uani 1 1 d . . .
H148 H 1.1380 0.3023 0.4475 0.048 Uiso 1 1 calc R . .
N1 N 1.0709(3) 1.1155(3) 0.56894(16) 0.0244(9) Uani 1 1 d D . .
H1' H 1.127(3) 1.114(4) 0.5480(17) 0.029 Uiso 1 1 d D . .
N2 N 0.9614(3) 1.3590(3) 0.63870(16) 0.0218(9) Uani 1 1 d D . .
H2' H 0.914(3) 1.358(4) 0.6644(15) 0.026 Uiso 1 1 d D . .
N3 N 1.2635(4) 1.4730(3) 0.72492(17) 0.0292(10) Uani 1 1 d . . .
N4 N 0.7688(3) 0.5817(3) 0.53883(15) 0.0218(9) Uani 1 1 d D . .
H4' H 0.829(3) 0.564(4) 0.5210(17) 0.026 Uiso 1 1 d D . .
N5 N 0.6607(3) 0.8111(3) 0.61792(16) 0.0226(9) Uani 1 1 d D . .
H5' H 0.591(2) 0.846(4) 0.6266(19) 0.027 Uiso 1 1 d D . .
N6 N 0.9630(4) 0.9417(4) 0.69065(18) 0.0347(11) Uani 1 1 d . . .
N7 N 0.5985(3) 0.4028(3) 0.70919(17) 0.0276(10) Uani 1 1 d D . .
H7' H 0.527(2) 0.435(4) 0.718(2) 0.033 Uiso 1 1 d D . .
N8 N 0.6846(3) 0.2282(3) 0.60129(16) 0.0255(9) Uani 1 1 d D . .
H8' H 0.754(2) 0.184(4) 0.598(2) 0.031 Uiso 1 1 d D . .
N9 N 0.3727(4) 0.1063(4) 0.53093(17) 0.0333(10) Uani 1 1 d . . .
N10 N 0.2795(3) 0.9084(3) 0.65482(16) 0.0226(9) Uani 1 1 d D . .
H10' H 0.222(3) 0.911(4) 0.6751(17) 0.027 Uiso 1 1 d D . .
N11 N 0.3972(3) 0.6512(3) 0.59549(16) 0.0224(9) Uani 1 1 d D . .
H11' H 0.462(2) 0.626(4) 0.5790(17) 0.027 Uiso 1 1 d D . .
N12 N 0.0913(4) 0.5367(4) 0.51286(18) 0.0349(11) Uani 1 1 d . . .
O1 O 1.0421(3) 1.0288(3) 0.50997(13) 0.0236(7) Uani 1 1 d . . .
O2 O 0.9092(3) 1.0938(3) 0.57238(13) 0.0255(7) Uani 1 1 d . . .
O3 O 1.3573(3) 1.4473(3) 0.70502(15) 0.0345(8) Uani 1 1 d . . .
O4 O 1.2346(3) 1.5219(4) 0.76404(16) 0.0458(10) Uani 1 1 d . . .
O5 O 0.7148(2) 0.5468(3) 0.46488(12) 0.0216(7) Uani 1 1 d . . .
O6 O 0.5988(2) 0.5820(3) 0.53621(12) 0.0233(7) Uani 1 1 d . . .
O7 O 0.9316(4) 1.0075(4) 0.72180(16) 0.0484(10) Uani 1 1 d . . .
O8 O 1.0590(3) 0.9036(3) 0.67412(16) 0.0405(9) Uani 1 1 d . . .
O9 O 0.6235(3) 0.5328(3) 0.74033(12) 0.0256(7) Uani 1 1 d . . .
O10 O 0.7710(3) 0.3986(3) 0.70696(13) 0.0280(8) Uani 1 1 d . . .
O11 O 0.2714(3) 0.1623(4) 0.53855(17) 0.0500(11) Uani 1 1 d . . .
O12 O 0.4058(3) 0.0259(3) 0.50950(16) 0.0447(10) Uani 1 1 d . . .
O13 O 0.3058(3) 0.9782(3) 0.72216(13) 0.0248(7) Uani 1 1 d . . .
O14 O 0.4451(3) 0.9168(3) 0.66281(12) 0.0246(7) Uani 1 1 d . . .
O15 O -0.0063(3) 0.5775(3) 0.52800(16) 0.0428(9) Uani 1 1 d . . .
O16 O 0.1251(3) 0.4683(4) 0.48341(17) 0.0482(10) Uani 1 1 d . . .
Cl1 Cl 0.18178(19) 0.77049(16) 0.79611(8) 0.0814(6) Uani 1 1 d . . .
Cl2 Cl 0.41043(17) 0.6020(2) 0.81050(9) 0.0825(6) Uani 1 1 d . . .
Cl3 Cl 0.28919(17) 0.66973(17) 0.90621(7) 0.0703(5) Uani 1 1 d . . .
Cl4 Cl 1.01718(13) 0.18867(13) 0.78067(7) 0.0545(4) Uani 1 1 d . . .
Cl5 Cl 1.07023(16) 0.01911(17) 0.88472(6) 0.0644(5) Uani 1 1 d . . .
Cl6 Cl 0.84332(15) 0.13836(17) 0.83653(9) 0.0795(6) Uani 1 1 d . . .
Cl7 Cl 0.35978(14) 0.81752(16) 0.45970(8) 0.0690(5) Uani 1 1 d . . .
Cl8 Cl 0.55246(13) 0.85639(15) 0.42898(6) 0.0512(4) Uani 1 1 d . . .
Cl9 Cl 0.37675(16) 0.92405(15) 0.34557(6) 0.0581(4) Uani 1 1 d . . .
Cl10 Cl 0.95027(12) 0.37078(16) 0.43380(6) 0.0551(4) Uani 1 1 d . . .
Cl11 Cl 1.13244(15) 0.17638(14) 0.40372(9) 0.0666(5) Uani 1 1 d . . .
Cl12 Cl 1.11430(17) 0.40005(15) 0.35924(9) 0.0814(6) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.473(5) . ?
C1 C6 1.504(7) . ?
C1 C2 1.505(7) . ?
C1 H1 1.0000 . ?
C2 C3 1.521(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.554(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.514(7) . ?
C4 C25 1.540(7) . ?
C4 C10 1.542(7) . ?
C5 C7 1.325(7) . ?
C5 C6 1.507(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.495(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.539(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.516(7) . ?
C9 C10 1.537(7) . ?
C9 H9 1.0000 . ?
C10 C11 1.557(7) . ?
C10 H10 1.0000 . ?
C11 C12 1.509(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.533(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C26 1.515(7) . ?
C13 C17 1.543(7) . ?
C13 C14 1.543(6) . ?
C14 C15 1.533(8) . ?
C14 H14 1.0000 . ?
C15 C16 1.540(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.561(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.541(6) . ?
C17 H17 1.0000 . ?
C18 C27 1.531(7) . ?
C18 C19 1.539(7) . ?
C18 H18 1.0000 . ?
C19 C20 1.514(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.522(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C23 1.524(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.462(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.532(7) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 O2 1.208(5) . ?
C28 N1 1.348(5) . ?
C28 O1 1.361(5) . ?
C29 N1 1.454(4) . ?
C29 C30 1.526(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 N2 1.440(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 N2 1.354(5) . ?
C31 C32 1.402(6) . ?
C31 C36 1.407(6) . ?
C32 C33 1.372(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.374(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.378(7) . ?
C34 N3 1.433(5) . ?
C35 C36 1.359(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 O5 1.468(5) . ?
C37 C38 1.493(7) . ?
C37 C42 1.502(7) . ?
C37 H37 1.0000 . ?
C38 C39 1.531(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.543(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.532(6) . ?
C40 C43 1.547(6) . ?
C40 C63 1.549(6) . ?
C41 C46 1.330(7) . ?
C41 C42 1.507(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C47 1.532(6) . ?
C43 C44 1.534(7) . ?
C43 H43 1.0000 . ?
C44 C45 1.523(6) . ?
C44 C50 1.527(6) . ?
C44 H44 1.0000 . ?
C45 C46 1.496(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46 0.9500 . ?
C47 C48 1.536(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.513(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.534(6) . ?
C49 C62 1.553(7) . ?
C49 C53 1.563(7) . ?
C50 C51 1.513(7) . ?
C50 H50 1.0000 . ?
C51 C52 1.532(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.552(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.536(7) . ?
C53 H53 1.0000 . ?
C54 C61 1.522(7) . ?
C54 C55 1.534(7) . ?
C54 H54 1.0000 . ?
C55 C56 1.518(6) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.517(6) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.520(7) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C60 1.505(8) . ?
C58 C59 1.542(7) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 O6 1.205(5) . ?
C64 O5 1.328(4) . ?
C64 N4 1.356(4) . ?
C65 N4 1.457(4) . ?
C65 C66 1.522(7) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 N5 1.447(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 N5 1.358(5) . ?
C67 C68 1.404(6) . ?
C67 C72 1.415(7) . ?
C68 C69 1.372(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.379(7) . ?
C69 H69 0.9500 . ?
C70 C71 1.392(7) . ?
C70 N6 1.437(5) . ?
C71 C72 1.372(7) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 O9 1.465(5) . ?
C73 C78 1.499(7) . ?
C73 C74 1.506(7) . ?
C73 H73 1.0000 . ?
C74 C75 1.508(7) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C79 1.339(7) . ?
C75 C76 1.526(7) . ?
C76 C77 1.522(6) . ?
C76 C99 1.544(7) . ?
C76 C82 1.559(7) . ?
C77 C78 1.538(7) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.491(7) . ?
C79 H79 0.9500 . ?
C80 C81 1.532(7) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.527(6) . ?
C81 C86 1.530(7) . ?
C81 H81 1.0000 . ?
C82 C83 1.525(7) . ?
C82 H82 1.0000 . ?
C83 C84 1.535(7) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.528(7) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C98 1.546(7) . ?
C85 C89 1.549(7) . ?
C85 C86 1.550(7) . ?
C86 C87 1.522(7) . ?
C86 H86 1.0000 . ?
C87 C88 1.558(7) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.556(7) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.531(7) . ?
C89 H89 1.0000 . ?
C90 C97 1.529(7) . ?
C90 C91 1.539(7) . ?
C90 H90 1.0000 . ?
C91 C92 1.519(7) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.514(7) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.540(7) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.505(8) . ?
C94 C96 1.521(8) . ?
C94 H94 1.0000 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 O10 1.220(5) . ?
C100 N7 1.343(5) . ?
C100 O9 1.347(5) . ?
C101 N7 1.445(5) . ?
C101 C102 1.525(7) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 N8 1.457(5) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 N8 1.361(5) . ?
C103 C104 1.397(6) . ?
C103 C108 1.418(6) . ?
C104 C105 1.368(7) . ?
C104 H104 0.9500 . ?
C105 C106 1.371(6) . ?
C105 H105 0.9500 . ?
C106 C107 1.391(7) . ?
C106 N9 1.447(5) . ?
C107 C108 1.385(7) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
C109 O13 1.458(5) . ?
C109 C114 1.510(6) . ?
C109 C110 1.517(7) . ?
C109 H109 1.0000 . ?
C110 C111 1.535(7) . ?
C110 H11C 0.9900 . ?
C110 H11D 0.9900 . ?
C111 C112 1.529(6) . ?
C111 H11E 0.9900 . ?
C111 H11F 0.9900 . ?
C112 C113 1.530(7) . ?
C112 C118 1.549(7) . ?
C112 C135 1.557(7) . ?
C113 C115 1.320(6) . ?
C113 C114 1.516(6) . ?
C114 H11G 0.9900 . ?
C114 H11H 0.9900 . ?
C115 C116 1.496(7) . ?
C115 H115 0.9500 . ?
C116 C117 1.547(7) . ?
C116 H11I 0.9900 . ?
C116 H11J 0.9900 . ?
C117 C122 1.517(6) . ?
C117 C118 1.541(6) . ?
C117 H117 1.0000 . ?
C118 C119 1.557(7) . ?
C118 H118 1.0000 . ?
C119 C120 1.539(7) . ?
C119 H11K 0.9900 . ?
C119 H11L 0.9900 . ?
C120 C121 1.520(7) . ?
C120 H12C 0.9900 . ?
C120 H12D 0.9900 . ?
C121 C134 1.528(7) . ?
C121 C122 1.543(7) . ?
C121 C125 1.547(6) . ?
C122 C123 1.522(6) . ?
C122 H122 1.0000 . ?
C123 C124 1.545(7) . ?
C123 H12E 0.9900 . ?
C123 H12F 0.9900 . ?
C124 C125 1.565(7) . ?
C124 H12G 0.9900 . ?
C124 H12H 0.9900 . ?
C125 C126 1.536(7) . ?
C125 H125 1.0000 . ?
C126 C133 1.512(7) . ?
C126 C127 1.548(7) . ?
C126 H126 1.0000 . ?
C127 C128 1.527(7) . ?
C127 H12I 0.9900 . ?
C127 H12J 0.9900 . ?
C128 C129 1.530(7) . ?
C128 H12K 0.9900 . ?
C128 H12L 0.9900 . ?
C129 C130 1.530(7) . ?
C129 H12M 0.9900 . ?
C129 H12N 0.9900 . ?
C130 C131 1.521(7) . ?
C130 C132 1.523(7) . ?
C130 H130 1.0000 . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C133 H13G 0.9800 . ?
C133 H13H 0.9800 . ?
C133 H13I 0.9800 . ?
C134 H13J 0.9800 . ?
C134 H13K 0.9800 . ?
C134 H13L 0.9800 . ?
C135 H13M 0.9800 . ?
C135 H13N 0.9800 . ?
C135 H13O 0.9800 . ?
C136 O14 1.221(4) . ?
C136 N10 1.333(5) . ?
C136 O13 1.342(4) . ?
C137 N10 1.451(5) . ?
C137 C138 1.527(7) . ?
C137 H13P 0.9900 . ?
C137 H13Q 0.9900 . ?
C138 N11 1.451(5) . ?
C138 H13R 0.9900 . ?
C138 H13S 0.9900 . ?
C139 N11 1.353(5) . ?
C139 C144 1.407(6) . ?
C139 C140 1.408(6) . ?
C140 C141 1.372(7) . ?
C140 H140 0.9500 . ?
C141 C142 1.373(7) . ?
C141 H141 0.9500 . ?
C142 C143 1.399(7) . ?
C142 N12 1.443(5) . ?
C143 C144 1.369(7) . ?
C143 H143 0.9500 . ?
C144 H144 0.9500 . ?
C145 Cl2 1.730(6) . ?
C145 Cl1 1.748(7) . ?
C145 Cl3 1.757(6) . ?
C145 H145 1.0000 . ?
C146 Cl4 1.733(6) . ?
C146 Cl6 1.745(6) . ?
C146 Cl5 1.754(6) . ?
C146 H146 1.0000 . ?
C147 Cl9 1.745(5) . ?
C147 Cl7 1.749(6) . ?
C147 Cl8 1.761(6) . ?
C147 H147 1.0000 . ?
C148 Cl12 1.702(6) . ?
C148 Cl11 1.742(6) . ?
C148 Cl10 1.752(5) . ?
C148 H148 1.0000 . ?
N1 H1' 0.88(2) . ?
N2 H2' 0.86(4) . ?
N3 O3 1.237(5) . ?
N3 O4 1.240(5) . ?
N4 H4' 0.85(5) . ?
N5 H5' 0.87(4) . ?
N6 O8 1.227(5) . ?
N6 O7 1.227(5) . ?
N7 H7' 0.89(4) . ?
N8 H8' 0.86(4) . ?
N9 O12 1.213(5) . ?
N9 O11 1.244(5) . ?
N10 H10' 0.88(5) . ?
N11 H11' 0.88(4) . ?
N12 O16 1.221(5) . ?
N12 O15 1.235(5) . ?

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 C1 C6 104.3(4) . . ?
O1 C1 C2 111.4(4) . . ?
C6 C1 C2 111.2(4) . . ?
O1 C1 H1 110.0 . . ?
C6 C1 H1 110.0 . . ?
C2 C1 H1 110.0 . . ?
C1 C2 C3 108.7(4) . . ?
C1 C2 H2A 109.9 . . ?
C3 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
C3 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C2 C3 C4 113.9(4) . . ?
C2 C3 H3A 108.8 . . ?
C4 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
C4 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C5 C4 C25 108.2(4) . . ?
C5 C4 C10 109.3(4) . . ?
C25 C4 C10 112.1(4) . . ?
C5 C4 C3 108.1(4) . . ?
C25 C4 C3 108.5(4) . . ?
C10 C4 C3 110.6(4) . . ?
C7 C5 C6 119.9(5) . . ?
C7 C5 C4 122.6(4) . . ?
C6 C5 C4 117.4(4) . . ?
C1 C6 C5 113.4(4) . . ?
C1 C6 H6A 108.9 . . ?
C5 C6 H6A 108.9 . . ?
C1 C6 H6B 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C5 C7 C8 125.3(5) . . ?
C5 C7 H7 117.4 . . ?
C8 C7 H7 117.4 . . ?
C7 C8 C9 112.6(5) . . ?
C7 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C14 C9 C10 111.3(4) . . ?
C14 C9 C8 111.5(4) . . ?
C10 C9 C8 108.0(4) . . ?
C14 C9 H9 108.7 . . ?
C10 C9 H9 108.7 . . ?
C8 C9 H9 108.7 . . ?
C9 C10 C4 112.1(4) . . ?
C9 C10 C11 111.9(4) . . ?
C4 C10 C11 112.8(4) . . ?
C9 C10 H10 106.5 . . ?
C4 C10 H10 106.5 . . ?
C11 C10 H10 106.5 . . ?
C12 C11 C10 114.2(4) . . ?
C12 C11 H11A 108.7 . . ?
C10 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C10 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C11 C12 C13 112.0(4) . . ?
C11 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C26 C13 C12 111.0(4) . . ?
C26 C13 C17 110.5(4) . . ?
C12 C13 C17 116.2(4) . . ?
C26 C13 C14 112.4(4) . . ?
C12 C13 C14 106.2(4) . . ?
C17 C13 C14 100.1(4) . . ?
C9 C14 C15 118.5(5) . . ?
C9 C14 C13 114.5(4) . . ?
C15 C14 C13 103.9(4) . . ?
C9 C14 H14 106.4 . . ?
C15 C14 H14 106.4 . . ?
C13 C14 H14 106.4 . . ?
C14 C15 C16 103.1(5) . . ?
C14 C15 H15A 111.1 . . ?
C16 C15 H15A 111.1 . . ?
C14 C15 H15B 111.1 . . ?
C16 C15 H15B 111.1 . . ?
H15A C15 H15B 109.1 . . ?
C15 C16 C17 107.2(4) . . ?
C15 C16 H16A 110.3 . . ?
C17 C16 H16A 110.3 . . ?
C15 C16 H16B 110.3 . . ?
C17 C16 H16B 110.3 . . ?
H16A C16 H16B 108.5 . . ?
C18 C17 C13 119.2(4) . . ?
C18 C17 C16 111.7(4) . . ?
C13 C17 C16 103.4(4) . . ?
C18 C17 H17 107.4 . . ?
C13 C17 H17 107.4 . . ?
C16 C17 H17 107.4 . . ?
C27 C18 C19 108.9(4) . . ?
C27 C18 C17 113.5(4) . . ?
C19 C18 C17 110.2(4) . . ?
C27 C18 H18 108.0 . . ?
C19 C18 H18 108.0 . . ?
C17 C18 H18 108.0 . . ?
C20 C19 C18 115.2(4) . . ?
C20 C19 H19A 108.5 . . ?
C18 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
C18 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C19 C20 C21 112.8(4) . . ?
C19 C20 H20A 109.0 . . ?
C21 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
C21 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C20 C21 C23 114.2(4) . . ?
C20 C21 H21A 108.7 . . ?
C23 C21 H21A 108.7 . . ?
C20 C21 H21B 108.7 . . ?
C23 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C22 C23 C21 112.2(4) . . ?
C22 C23 C24 109.0(4) . . ?
C21 C23 C24 109.4(4) . . ?
C22 C23 H23 108.7 . . ?
C21 C23 H23 108.7 . . ?
C24 C23 H23 108.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C4 C25 H25A 109.5 . . ?
C4 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C4 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C13 C26 H26A 109.5 . . ?
C13 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C13 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C18 C27 H27A 109.5 . . ?
C18 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C18 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O2 C28 N1 126.5(4) . . ?
O2 C28 O1 124.1(4) . . ?
N1 C28 O1 109.4(3) . . ?
N1 C29 C30 112.0(3) . . ?
N1 C29 H29A 109.2 . . ?
C30 C29 H29A 109.2 . . ?
N1 C29 H29B 109.2 . . ?
C30 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
N2 C30 C29 112.1(3) . . ?
N2 C30 H30A 109.2 . . ?
C29 C30 H30A 109.2 . . ?
N2 C30 H30B 109.2 . . ?
C29 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
N2 C31 C32 122.4(4) . . ?
N2 C31 C36 120.5(4) . . ?
C32 C31 C36 117.0(4) . . ?
C33 C32 C31 120.7(4) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 120.2(4) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C35 120.6(4) . . ?
C33 C34 N3 119.4(4) . . ?
C35 C34 N3 120.0(4) . . ?
C36 C35 C34 119.4(4) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 C31 122.0(5) . . ?
C35 C36 H36 119.0 . . ?
C31 C36 H36 119.0 . . ?
O5 C37 C38 107.8(4) . . ?
O5 C37 C42 109.8(3) . . ?
C38 C37 C42 112.9(4) . . ?
O5 C37 H37 108.8 . . ?
C38 C37 H37 108.8 . . ?
C42 C37 H37 108.8 . . ?
C37 C38 C39 109.4(4) . . ?
C37 C38 H38A 109.8 . . ?
C39 C38 H38A 109.8 . . ?
C37 C38 H38B 109.8 . . ?
C39 C38 H38B 109.8 . . ?
H38A C38 H38B 108.2 . . ?
C38 C39 C40 114.2(4) . . ?
C38 C39 H39A 108.7 . . ?
C40 C39 H39A 108.7 . . ?
C38 C39 H39B 108.7 . . ?
C40 C39 H39B 108.7 . . ?
H39A C39 H39B 107.6 . . ?
C41 C40 C39 107.8(4) . . ?
C41 C40 C43 109.7(4) . . ?
C39 C40 C43 109.8(4) . . ?
C41 C40 C63 108.8(4) . . ?
C39 C40 C63 108.8(4) . . ?
C43 C40 C63 111.9(4) . . ?
C46 C41 C42 121.0(4) . . ?
C46 C41 C40 122.8(4) . . ?
C42 C41 C40 116.2(4) . . ?
C37 C42 C41 113.0(4) . . ?
C37 C42 H42A 109.0 . . ?
C41 C42 H42A 109.0 . . ?
C37 C42 H42B 109.0 . . ?
C41 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
C47 C43 C44 113.2(4) . . ?
C47 C43 C40 113.1(4) . . ?
C44 C43 C40 111.5(4) . . ?
C47 C43 H43 106.1 . . ?
C44 C43 H43 106.1 . . ?
C40 C43 H43 106.1 . . ?
C45 C44 C50 110.9(4) . . ?
C45 C44 C43 110.0(4) . . ?
C50 C44 C43 111.4(4) . . ?
C45 C44 H44 108.2 . . ?
C50 C44 H44 108.2 . . ?
C43 C44 H44 108.2 . . ?
C46 C45 C44 111.6(4) . . ?
C46 C45 H45A 109.3 . . ?
C44 C45 H45A 109.3 . . ?
C46 C45 H45B 109.3 . . ?
C44 C45 H45B 109.3 . . ?
H45A C45 H45B 108.0 . . ?
C41 C46 C45 125.3(4) . . ?
C41 C46 H46 117.4 . . ?
C45 C46 H46 117.4 . . ?
C43 C47 C48 113.9(4) . . ?
C43 C47 H47A 108.8 . . ?
C48 C47 H47A 108.8 . . ?
C43 C47 H47B 108.8 . . ?
C48 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?
C49 C48 C47 111.9(4) . . ?
C49 C48 H48A 109.2 . . ?
C47 C48 H48A 109.2 . . ?
C49 C48 H48B 109.2 . . ?
C47 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
C48 C49 C50 107.0(4) . . ?
C48 C49 C62 111.0(4) . . ?
C50 C49 C62 111.1(4) . . ?
C48 C49 C53 117.9(4) . . ?
C50 C49 C53 99.9(4) . . ?
C62 C49 C53 109.3(4) . . ?
C51 C50 C44 118.8(4) . . ?
C51 C50 C49 105.4(4) . . ?
C44 C50 C49 115.0(4) . . ?
C51 C50 H50 105.5 . . ?
C44 C50 H50 105.5 . . ?
C49 C50 H50 105.5 . . ?
C50 C51 C52 104.1(4) . . ?
C50 C51 H51A 110.9 . . ?
C52 C51 H51A 110.9 . . ?
C50 C51 H51B 110.9 . . ?
C52 C51 H51B 110.9 . . ?
H51A C51 H51B 108.9 . . ?
C51 C52 C53 107.2(4) . . ?
C51 C52 H52A 110.3 . . ?
C53 C52 H52A 110.3 . . ?
C51 C52 H52B 110.3 . . ?
C53 C52 H52B 110.3 . . ?
H52A C52 H52B 108.5 . . ?
C54 C53 C52 112.5(4) . . ?
C54 C53 C49 118.8(4) . . ?
C52 C53 C49 103.7(4) . . ?
C54 C53 H53 107.0 . . ?
C52 C53 H53 107.0 . . ?
C49 C53 H53 107.0 . . ?
C61 C54 C55 110.1(4) . . ?
C61 C54 C53 111.9(4) . . ?
C55 C54 C53 112.0(4) . . ?
C61 C54 H54 107.5 . . ?
C55 C54 H54 107.5 . . ?
C53 C54 H54 107.5 . . ?
C56 C55 C54 113.9(4) . . ?
C56 C55 H55A 108.8 . . ?
C54 C55 H55A 108.8 . . ?
C56 C55 H55B 108.8 . . ?
C54 C55 H55B 108.8 . . ?
H55A C55 H55B 107.7 . . ?
C55 C56 C57 115.4(4) . . ?
C55 C56 H56A 108.4 . . ?
C57 C56 H56A 108.4 . . ?
C55 C56 H56B 108.4 . . ?
C57 C56 H56B 108.4 . . ?
H56A C56 H56B 107.5 . . ?
C56 C57 C58 115.0(4) . . ?
C56 C57 H57A 108.5 . . ?
C58 C57 H57A 108.5 . . ?
C56 C57 H57B 108.5 . . ?
C58 C57 H57B 108.5 . . ?
H57A C57 H57B 107.5 . . ?
C60 C58 C57 113.3(5) . . ?
C60 C58 C59 110.3(5) . . ?
C57 C58 C59 110.4(4) . . ?
C60 C58 H58 107.5 . . ?
C57 C58 H58 107.5 . . ?
C59 C58 H58 107.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C54 C61 H61A 109.5 . . ?
C54 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C54 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C49 C62 H62A 109.5 . . ?
C49 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C49 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C40 C63 H63A 109.5 . . ?
C40 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C40 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O6 C64 O5 125.3(4) . . ?
O6 C64 N4 123.5(3) . . ?
O5 C64 N4 111.2(3) . . ?
N4 C65 C66 110.3(3) . . ?
N4 C65 H65A 109.6 . . ?
C66 C65 H65A 109.6 . . ?
N4 C65 H65B 109.6 . . ?
C66 C65 H65B 109.6 . . ?
H65A C65 H65B 108.1 . . ?
N5 C66 C65 113.4(3) . . ?
N5 C66 H66A 108.9 . . ?
C65 C66 H66A 108.9 . . ?
N5 C66 H66B 108.9 . . ?
C65 C66 H66B 108.9 . . ?
H66A C66 H66B 107.7 . . ?
N5 C67 C68 120.9(4) . . ?
N5 C67 C72 121.1(4) . . ?
C68 C67 C72 118.1(4) . . ?
C69 C68 C67 121.8(4) . . ?
C69 C68 H68 119.1 . . ?
C67 C68 H68 119.1 . . ?
C68 C69 C70 118.8(4) . . ?
C68 C69 H69 120.6 . . ?
C70 C69 H69 120.6 . . ?
C69 C70 C71 121.2(5) . . ?
C69 C70 N6 120.2(4) . . ?
C71 C70 N6 118.5(4) . . ?
C72 C71 C70 120.0(4) . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C72 C67 120.0(4) . . ?
C71 C72 H72 120.0 . . ?
C67 C72 H72 120.0 . . ?
O9 C73 C78 107.3(3) . . ?
O9 C73 C74 110.5(4) . . ?
C78 C73 C74 113.3(4) . . ?
O9 C73 H73 108.5 . . ?
C78 C73 H73 108.5 . . ?
C74 C73 H73 108.5 . . ?
C73 C74 C75 112.9(4) . . ?
C73 C74 H74A 109.0 . . ?
C75 C74 H74A 109.0 . . ?
C73 C74 H74B 109.0 . . ?
C75 C74 H74B 109.0 . . ?
H74A C74 H74B 107.8 . . ?
C79 C75 C74 121.1(4) . . ?
C79 C75 C76 122.8(4) . . ?
C74 C75 C76 116.1(4) . . ?
C77 C76 C75 107.7(4) . . ?
C77 C76 C99 109.4(4) . . ?
C75 C76 C99 108.6(4) . . ?
C77 C76 C82 109.8(4) . . ?
C75 C76 C82 110.7(4) . . ?
C99 C76 C82 110.6(4) . . ?
C76 C77 C78 113.8(4) . . ?
C76 C77 H77A 108.8 . . ?
C78 C77 H77A 108.8 . . ?
C76 C77 H77B 108.8 . . ?
C78 C77 H77B 108.8 . . ?
H77A C77 H77B 107.7 . . ?
C73 C78 C77 109.9(4) . . ?
C73 C78 H78A 109.7 . . ?
C77 C78 H78A 109.7 . . ?
C73 C78 H78B 109.7 . . ?
C77 C78 H78B 109.7 . . ?
H78A C78 H78B 108.2 . . ?
C75 C79 C80 124.4(5) . . ?
C75 C79 H79 117.8 . . ?
C80 C79 H79 117.8 . . ?
C79 C80 C81 111.1(4) . . ?
C79 C80 H80A 109.4 . . ?
C81 C80 H80A 109.4 . . ?
C79 C80 H80B 109.4 . . ?
C81 C80 H80B 109.4 . . ?
H80A C80 H80B 108.0 . . ?
C82 C81 C86 111.6(4) . . ?
C82 C81 C80 109.3(4) . . ?
C86 C81 C80 112.0(4) . . ?
C82 C81 H81 107.9 . . ?
C86 C81 H81 107.9 . . ?
C80 C81 H81 107.9 . . ?
C83 C82 C81 113.8(4) . . ?
C83 C82 C76 113.9(4) . . ?
C81 C82 C76 110.4(4) . . ?
C83 C82 H82 106.0 . . ?
C81 C82 H82 106.0 . . ?
C76 C82 H82 106.0 . . ?
C82 C83 C84 116.3(4) . . ?
C82 C83 H83A 108.2 . . ?
C84 C83 H83A 108.2 . . ?
C82 C83 H83B 108.2 . . ?
C84 C83 H83B 108.2 . . ?
H83A C83 H83B 107.4 . . ?
C85 C84 C83 110.8(4) . . ?
C85 C84 H84A 109.5 . . ?
C83 C84 H84A 109.5 . . ?
C85 C84 H84B 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 108.1 . . ?
C84 C85 C98 110.4(4) . . ?
C84 C85 C89 117.8(4) . . ?
C98 C85 C89 109.2(4) . . ?
C84 C85 C86 105.5(4) . . ?
C98 C85 C86 112.7(4) . . ?
C89 C85 C86 101.0(4) . . ?
C87 C86 C81 116.2(4) . . ?
C87 C86 C85 105.3(4) . . ?
C81 C86 C85 114.0(4) . . ?
C87 C86 H86 106.9 . . ?
C81 C86 H86 106.9 . . ?
C85 C86 H86 106.9 . . ?
C86 C87 C88 102.8(4) . . ?
C86 C87 H87A 111.2 . . ?
C88 C87 H87A 111.2 . . ?
C86 C87 H87B 111.2 . . ?
C88 C87 H87B 111.2 . . ?
H87A C87 H87B 109.1 . . ?
C89 C88 C87 108.3(4) . . ?
C89 C88 H88A 110.0 . . ?
C87 C88 H88A 110.0 . . ?
C89 C88 H88B 110.0 . . ?
C87 C88 H88B 110.0 . . ?
H88A C88 H88B 108.4 . . ?
C90 C89 C85 119.8(4) . . ?
C90 C89 C88 112.1(4) . . ?
C85 C89 C88 102.9(4) . . ?
C90 C89 H89 107.1 . . ?
C85 C89 H89 107.1 . . ?
C88 C89 H89 107.1 . . ?
C97 C90 C89 113.5(4) . . ?
C97 C90 C91 110.4(4) . . ?
C89 C90 C91 111.0(4) . . ?
C97 C90 H90 107.2 . . ?
C89 C90 H90 107.2 . . ?
C91 C90 H90 107.2 . . ?
C92 C91 C90 116.0(4) . . ?
C92 C91 H91A 108.3 . . ?
C90 C91 H91A 108.3 . . ?
C92 C91 H91B 108.3 . . ?
C90 C91 H91B 108.3 . . ?
H91A C91 H91B 107.4 . . ?
C93 C92 C91 112.8(4) . . ?
C93 C92 H92A 109.0 . . ?
C91 C92 H92A 109.0 . . ?
C93 C92 H92B 109.0 . . ?
C91 C92 H92B 109.0 . . ?
H92A C92 H92B 107.8 . . ?
C92 C93 C94 115.7(4) . . ?
C92 C93 H93A 108.4 . . ?
C94 C93 H93A 108.4 . . ?
C92 C93 H93B 108.4 . . ?
C94 C93 H93B 108.4 . . ?
H93A C93 H93B 107.4 . . ?
C95 C94 C96 110.3(5) . . ?
C95 C94 C93 113.0(5) . . ?
C96 C94 C93 111.4(5) . . ?
C95 C94 H94 107.3 . . ?
C96 C94 H94 107.3 . . ?
C93 C94 H94 107.3 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C90 C97 H97A 109.5 . . ?
C90 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C90 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C85 C98 H98A 109.5 . . ?
C85 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C85 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C76 C99 H99A 109.5 . . ?
C76 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C76 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
O10 C100 N7 123.7(4) . . ?
O10 C100 O9 124.4(4) . . ?
N7 C100 O9 111.9(3) . . ?
N7 C101 C102 111.7(4) . . ?
N7 C101 H10A 109.3 . . ?
C102 C101 H10A 109.3 . . ?
N7 C101 H10B 109.3 . . ?
C102 C101 H10B 109.3 . . ?
H10A C101 H10B 107.9 . . ?
N8 C102 C101 113.0(4) . . ?
N8 C102 H10C 109.0 . . ?
C101 C102 H10C 109.0 . . ?
N8 C102 H10D 109.0 . . ?
C101 C102 H10D 109.0 . . ?
H10C C102 H10D 107.8 . . ?
N8 C103 C104 122.3(4) . . ?
N8 C103 C108 119.3(4) . . ?
C104 C103 C108 118.4(4) . . ?
C105 C104 C103 120.3(4) . . ?
C105 C104 H104 119.8 . . ?
C103 C104 H104 119.8 . . ?
C104 C105 C106 120.6(4) . . ?
C104 C105 H105 119.7 . . ?
C106 C105 H105 119.7 . . ?
C105 C106 C107 121.5(4) . . ?
C105 C106 N9 120.1(4) . . ?
C107 C106 N9 118.3(4) . . ?
C108 C107 C106 118.3(4) . . ?
C108 C107 H107 120.9 . . ?
C106 C107 H107 120.9 . . ?
C107 C108 C103 120.9(4) . . ?
C107 C108 H108 119.6 . . ?
C103 C108 H108 119.6 . . ?
O13 C109 C114 105.2(3) . . ?
O13 C109 C110 110.1(3) . . ?
C114 C109 C110 111.0(4) . . ?
O13 C109 H109 110.2 . . ?
C114 C109 H109 110.2 . . ?
C110 C109 H109 110.2 . . ?
C109 C110 C111 109.1(4) . . ?
C109 C110 H11C 109.9 . . ?
C111 C110 H11C 109.9 . . ?
C109 C110 H11D 109.9 . . ?
C111 C110 H11D 109.9 . . ?
H11C C110 H11D 108.3 . . ?
C112 C111 C110 115.8(4) . . ?
C112 C111 H11E 108.3 . . ?
C110 C111 H11E 108.3 . . ?
C112 C111 H11F 108.3 . . ?
C110 C111 H11F 108.3 . . ?
H11E C111 H11F 107.4 . . ?
C111 C112 C113 108.2(4) . . ?
C111 C112 C118 110.1(4) . . ?
C113 C112 C118 109.2(4) . . ?
C111 C112 C135 110.7(4) . . ?
C113 C112 C135 107.6(4) . . ?
C118 C112 C135 111.0(4) . . ?
C115 C113 C114 120.1(4) . . ?
C115 C113 C112 123.5(4) . . ?
C114 C113 C112 116.4(4) . . ?
C109 C114 C113 112.6(4) . . ?
C109 C114 H11G 109.1 . . ?
C113 C114 H11G 109.1 . . ?
C109 C114 H11H 109.1 . . ?
C113 C114 H11H 109.1 . . ?
H11G C114 H11H 107.8 . . ?
C113 C115 C116 125.1(4) . . ?
C113 C115 H115 117.5 . . ?
C116 C115 H115 117.5 . . ?
C115 C116 C117 112.3(4) . . ?
C115 C116 H11I 109.2 . . ?
C117 C116 H11I 109.2 . . ?
C115 C116 H11J 109.2 . . ?
C117 C116 H11J 109.2 . . ?
H11I C116 H11J 107.9 . . ?
C122 C117 C118 110.7(4) . . ?
C122 C117 C116 110.0(4) . . ?
C118 C117 C116 108.7(4) . . ?
C122 C117 H117 109.2 . . ?
C118 C117 H117 109.2 . . ?
C116 C117 H117 109.2 . . ?
C117 C118 C112 112.2(4) . . ?
C117 C118 C119 112.0(4) . . ?
C112 C118 C119 113.2(4) . . ?
C117 C118 H118 106.3 . . ?
C112 C118 H118 106.3 . . ?
C119 C118 H118 106.3 . . ?
C120 C119 C118 113.1(4) . . ?
C120 C119 H11K 109.0 . . ?
C118 C119 H11K 109.0 . . ?
C120 C119 H11L 109.0 . . ?
C118 C119 H11L 109.0 . . ?
H11K C119 H11L 107.8 . . ?
C121 C120 C119 113.1(4) . . ?
C121 C120 H12C 109.0 . . ?
C119 C120 H12C 109.0 . . ?
C121 C120 H12D 109.0 . . ?
C119 C120 H12D 109.0 . . ?
H12C C120 H12D 107.8 . . ?
C120 C121 C134 111.0(4) . . ?
C120 C121 C122 105.8(4) . . ?
C134 C121 C122 112.7(4) . . ?
C120 C121 C125 117.4(4) . . ?
C134 C121 C125 109.6(4) . . ?
C122 C121 C125 99.8(4) . . ?
C117 C122 C123 117.2(4) . . ?
C117 C122 C121 115.0(4) . . ?
C123 C122 C121 105.1(3) . . ?
C117 C122 H122 106.2 . . ?
C123 C122 H122 106.2 . . ?
C121 C122 H122 106.2 . . ?
C122 C123 C124 103.1(4) . . ?
C122 C123 H12E 111.1 . . ?
C124 C123 H12E 111.1 . . ?
C122 C123 H12F 111.1 . . ?
C124 C123 H12F 111.1 . . ?
H12E C123 H12F 109.1 . . ?
C123 C124 C125 107.3(4) . . ?
C123 C124 H12G 110.3 . . ?
C125 C124 H12G 110.3 . . ?
C123 C124 H12H 110.3 . . ?
C125 C124 H12H 110.3 . . ?
H12G C124 H12H 108.5 . . ?
C126 C125 C121 120.8(4) . . ?
C126 C125 C124 112.5(4) . . ?
C121 C125 C124 103.2(4) . . ?
C126 C125 H125 106.5 . . ?
C121 C125 H125 106.5 . . ?
C124 C125 H125 106.5 . . ?
C133 C126 C125 111.6(4) . . ?
C133 C126 C127 111.0(4) . . ?
C125 C126 C127 109.9(4) . . ?
C133 C126 H126 108.1 . . ?
C125 C126 H126 108.1 . . ?
C127 C126 H126 108.1 . . ?
C128 C127 C126 114.8(4) . . ?
C128 C127 H12I 108.6 . . ?
C126 C127 H12I 108.6 . . ?
C128 C127 H12J 108.6 . . ?
C126 C127 H12J 108.6 . . ?
H12I C127 H12J 107.5 . . ?
C127 C128 C129 112.2(4) . . ?
C127 C128 H12K 109.2 . . ?
C129 C128 H12K 109.2 . . ?
C127 C128 H12L 109.2 . . ?
C129 C128 H12L 109.2 . . ?
H12K C128 H12L 107.9 . . ?
C130 C129 C128 115.2(4) . . ?
C130 C129 H12M 108.5 . . ?
C128 C129 H12M 108.5 . . ?
C130 C129 H12N 108.5 . . ?
C128 C129 H12N 108.5 . . ?
H12M C129 H12N 107.5 . . ?
C131 C130 C132 111.7(5) . . ?
C131 C130 C129 110.3(4) . . ?
C132 C130 C129 113.1(4) . . ?
C131 C130 H130 107.1 . . ?
C132 C130 H130 107.1 . . ?
C129 C130 H130 107.1 . . ?
C130 C131 H13A 109.5 . . ?
C130 C131 H13B 109.5 . . ?
H13A C131 H13B 109.5 . . ?
C130 C131 H13C 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C130 C132 H13D 109.5 . . ?
C130 C132 H13E 109.5 . . ?
H13D C132 H13E 109.5 . . ?
C130 C132 H13F 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
C126 C133 H13G 109.5 . . ?
C126 C133 H13H 109.5 . . ?
H13G C133 H13H 109.5 . . ?
C126 C133 H13I 109.5 . . ?
H13G C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
C121 C134 H13J 109.5 . . ?
C121 C134 H13K 109.5 . . ?
H13J C134 H13K 109.5 . . ?
C121 C134 H13L 109.5 . . ?
H13J C134 H13L 109.5 . . ?
H13K C134 H13L 109.5 . . ?
C112 C135 H13M 109.5 . . ?
C112 C135 H13N 109.5 . . ?
H13M C135 H13N 109.5 . . ?
C112 C135 H13O 109.5 . . ?
H13M C135 H13O 109.5 . . ?
H13N C135 H13O 109.5 . . ?
O14 C136 N10 125.6(3) . . ?
O14 C136 O13 123.6(4) . . ?
N10 C136 O13 110.8(3) . . ?
N10 C137 C138 110.6(3) . . ?
N10 C137 H13P 109.5 . . ?
C138 C137 H13P 109.5 . . ?
N10 C137 H13Q 109.5 . . ?
C138 C137 H13Q 109.5 . . ?
H13P C137 H13Q 108.1 . . ?
N11 C138 C137 112.4(4) . . ?
N11 C138 H13R 109.1 . . ?
C137 C138 H13R 109.1 . . ?
N11 C138 H13S 109.1 . . ?
C137 C138 H13S 109.1 . . ?
H13R C138 H13S 107.9 . . ?
N11 C139 C144 121.8(4) . . ?
N11 C139 C140 119.8(4) . . ?
C144 C139 C140 118.4(4) . . ?
C141 C140 C139 121.2(4) . . ?
C141 C140 H140 119.4 . . ?
C139 C140 H140 119.4 . . ?
C140 C141 C142 119.5(5) . . ?
C140 C141 H141 120.2 . . ?
C142 C141 H141 120.2 . . ?
C141 C142 C143 120.5(5) . . ?
C141 C142 N12 120.0(4) . . ?
C143 C142 N12 119.6(4) . . ?
C144 C143 C142 120.5(5) . . ?
C144 C143 H143 119.8 . . ?
C142 C143 H143 119.8 . . ?
C143 C144 C139 119.8(4) . . ?
C143 C144 H144 120.1 . . ?
C139 C144 H144 120.1 . . ?
Cl2 C145 Cl1 110.3(3) . . ?
Cl2 C145 Cl3 110.3(4) . . ?
Cl1 C145 Cl3 109.6(3) . . ?
Cl2 C145 H145 108.9 . . ?
Cl1 C145 H145 108.9 . . ?
Cl3 C145 H145 108.9 . . ?
Cl4 C146 Cl6 110.8(3) . . ?
Cl4 C146 Cl5 111.1(3) . . ?
Cl6 C146 Cl5 110.9(3) . . ?
Cl4 C146 H146 108.0 . . ?
Cl6 C146 H146 108.0 . . ?
Cl5 C146 H146 108.0 . . ?
Cl9 C147 Cl7 110.6(3) . . ?
Cl9 C147 Cl8 110.4(3) . . ?
Cl7 C147 Cl8 108.6(3) . . ?
Cl9 C147 H147 109.1 . . ?
Cl7 C147 H147 109.1 . . ?
Cl8 C147 H147 109.1 . . ?
Cl12 C148 Cl11 112.4(3) . . ?
Cl12 C148 Cl10 111.5(3) . . ?
Cl11 C148 Cl10 111.8(3) . . ?
Cl12 C148 H148 106.9 . . ?
Cl11 C148 H148 106.9 . . ?
Cl10 C148 H148 106.9 . . ?
C28 N1 C29 121.2(3) . . ?
C28 N1 H1' 119(3) . . ?
C29 N1 H1' 118(3) . . ?
C31 N2 C30 125.3(3) . . ?
C31 N2 H2' 107(3) . . ?
C30 N2 H2' 124(3) . . ?
O3 N3 O4 122.4(4) . . ?
O3 N3 C34 119.0(4) . . ?
O4 N3 C34 118.6(4) . . ?
C64 N4 C65 120.6(3) . . ?
C64 N4 H4' 114(3) . . ?
C65 N4 H4' 125(3) . . ?
C67 N5 C66 124.5(3) . . ?
C67 N5 H5' 116(3) . . ?
C66 N5 H5' 116(3) . . ?
O8 N6 O7 122.6(4) . . ?
O8 N6 C70 118.5(4) . . ?
O7 N6 C70 118.9(4) . . ?
C100 N7 C101 120.5(3) . . ?
C100 N7 H7' 122(3) . . ?
C101 N7 H7' 117(3) . . ?
C103 N8 C102 123.0(3) . . ?
C103 N8 H8' 116(3) . . ?
C102 N8 H8' 121(3) . . ?
O12 N9 O11 122.6(4) . . ?
O12 N9 C106 119.5(4) . . ?
O11 N9 C106 117.9(4) . . ?
C136 N10 C137 122.0(3) . . ?
C136 N10 H10' 114(3) . . ?
C137 N10 H10' 120(3) . . ?
C139 N11 C138 124.3(3) . . ?
C139 N11 H11' 112(3) . . ?
C138 N11 H11' 123(3) . . ?
O16 N12 O15 123.3(4) . . ?
O16 N12 C142 119.0(4) . . ?
O15 N12 C142 117.7(4) . . ?
C28 O1 C1 118.4(3) . . ?
C64 O5 C37 117.1(3) . . ?
C100 O9 C73 115.7(3) . . ?
C136 O13 C109 117.4(3) . . ?

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 C1 C2 C3 174.6(3) . . . . ?
C6 C1 C2 C3 58.7(5) . . . . ?
C1 C2 C3 C4 -60.6(5) . . . . ?
C2 C3 C4 C5 51.8(5) . . . . ?
C2 C3 C4 C25 -65.3(5) . . . . ?
C2 C3 C4 C10 171.4(4) . . . . ?
C25 C4 C5 C7 -104.2(6) . . . . ?
C10 C4 C5 C7 18.2(7) . . . . ?
C3 C4 C5 C7 138.6(5) . . . . ?
C25 C4 C5 C6 73.0(5) . . . . ?
C10 C4 C5 C6 -164.6(4) . . . . ?
C3 C4 C5 C6 -44.2(6) . . . . ?
O1 C1 C6 C5 -172.2(4) . . . . ?
C2 C1 C6 C5 -52.0(6) . . . . ?
C7 C5 C6 C1 -136.4(5) . . . . ?
C4 C5 C6 C1 46.3(6) . . . . ?
C6 C5 C7 C8 -177.3(6) . . . . ?
C4 C5 C7 C8 -0.1(10) . . . . ?
C5 C7 C8 C9 13.2(10) . . . . ?
C7 C8 C9 C14 -165.4(5) . . . . ?
C7 C8 C9 C10 -42.8(7) . . . . ?
C14 C9 C10 C4 -173.9(4) . . . . ?
C8 C9 C10 C4 63.4(6) . . . . ?
C14 C9 C10 C11 -45.9(6) . . . . ?
C8 C9 C10 C11 -168.6(5) . . . . ?
C5 C4 C10 C9 -50.0(5) . . . . ?
C25 C4 C10 C9 69.9(5) . . . . ?
C3 C4 C10 C9 -168.9(4) . . . . ?
C5 C4 C10 C11 -177.6(4) . . . . ?
C25 C4 C10 C11 -57.6(5) . . . . ?
C3 C4 C10 C11 63.6(5) . . . . ?
C9 C10 C11 C12 46.9(6) . . . . ?
C4 C10 C11 C12 174.5(4) . . . . ?
C10 C11 C12 C13 -54.6(6) . . . . ?
C11 C12 C13 C26 -64.0(5) . . . . ?
C11 C12 C13 C17 168.6(4) . . . . ?
C11 C12 C13 C14 58.4(5) . . . . ?
C10 C9 C14 C15 178.8(5) . . . . ?
C8 C9 C14 C15 -60.6(7) . . . . ?
C10 C9 C14 C13 55.6(6) . . . . ?
C8 C9 C14 C13 176.2(5) . . . . ?
C26 C13 C14 C9 61.1(6) . . . . ?
C12 C13 C14 C9 -60.4(6) . . . . ?
C17 C13 C14 C9 178.4(5) . . . . ?
C26 C13 C14 C15 -69.7(6) . . . . ?
C12 C13 C14 C15 168.8(5) . . . . ?
C17 C13 C14 C15 47.6(6) . . . . ?
C9 C14 C15 C16 -164.3(5) . . . . ?
C13 C14 C15 C16 -35.9(7) . . . . ?
C14 C15 C16 C17 10.4(7) . . . . ?
C26 C13 C17 C18 -45.7(6) . . . . ?
C12 C13 C17 C18 82.0(6) . . . . ?
C14 C13 C17 C18 -164.3(5) . . . . ?
C26 C13 C17 C16 78.9(5) . . . . ?
C12 C13 C17 C16 -153.5(4) . . . . ?
C14 C13 C17 C16 -39.7(5) . . . . ?
C15 C16 C17 C18 147.9(5) . . . . ?
C15 C16 C17 C13 18.7(7) . . . . ?
C13 C17 C18 C27 -53.7(6) . . . . ?
C16 C17 C18 C27 -174.1(5) . . . . ?
C13 C17 C18 C19 -176.2(4) . . . . ?
C16 C17 C18 C19 63.4(6) . . . . ?
C27 C18 C19 C20 72.3(6) . . . . ?
C17 C18 C19 C20 -162.6(5) . . . . ?
C18 C19 C20 C21 -174.8(4) . . . . ?
C19 C20 C21 C23 -177.8(4) . . . . ?
C20 C21 C23 C22 65.6(6) . . . . ?
C20 C21 C23 C24 -173.4(4) . . . . ?
N1 C29 C30 N2 -177.0(3) . . . . ?
N2 C31 C32 C33 179.5(4) . . . . ?
C36 C31 C32 C33 -0.1(7) . . . . ?
C31 C32 C33 C34 -1.5(7) . . . . ?
C32 C33 C34 C35 1.9(7) . . . . ?
C32 C33 C34 N3 -179.2(4) . . . . ?
C33 C34 C35 C36 -0.7(7) . . . . ?
N3 C34 C35 C36 -179.6(4) . . . . ?
C34 C35 C36 C31 -0.9(7) . . . . ?
N2 C31 C36 C35 -178.3(4) . . . . ?
C32 C31 C36 C35 1.3(7) . . . . ?
O5 C37 C38 C39 177.0(3) . . . . ?
C42 C37 C38 C39 55.6(5) . . . . ?
C37 C38 C39 C40 -58.2(5) . . . . ?
C38 C39 C40 C41 52.7(5) . . . . ?
C38 C39 C40 C43 172.2(4) . . . . ?
C38 C39 C40 C63 -65.1(5) . . . . ?
C39 C40 C41 C46 132.3(5) . . . . ?
C43 C40 C41 C46 12.7(6) . . . . ?
C63 C40 C41 C46 -109.9(5) . . . . ?
C39 C40 C41 C42 -47.4(5) . . . . ?
C43 C40 C41 C42 -167.0(4) . . . . ?
C63 C40 C41 C42 70.4(5) . . . . ?
O5 C37 C42 C41 -171.6(3) . . . . ?
C38 C37 C42 C41 -51.4(5) . . . . ?
C46 C41 C42 C37 -131.6(5) . . . . ?
C40 C41 C42 C37 48.1(5) . . . . ?
C41 C40 C43 C47 -174.9(4) . . . . ?
C39 C40 C43 C47 66.8(5) . . . . ?
C63 C40 C43 C47 -54.1(5) . . . . ?
C41 C40 C43 C44 -45.9(5) . . . . ?
C39 C40 C43 C44 -164.2(4) . . . . ?
C63 C40 C43 C44 74.9(5) . . . . ?
C47 C43 C44 C45 -167.7(4) . . . . ?
C40 C43 C44 C45 63.4(5) . . . . ?
C47 C43 C44 C50 -44.3(5) . . . . ?
C40 C43 C44 C50 -173.2(4) . . . . ?
C50 C44 C45 C46 -167.8(4) . . . . ?
C43 C44 C45 C46 -44.1(5) . . . . ?
C42 C41 C46 C45 -175.6(4) . . . . ?
C40 C41 C46 C45 4.8(7) . . . . ?
C44 C45 C46 C41 11.5(7) . . . . ?
C44 C43 C47 C48 46.2(6) . . . . ?
C40 C43 C47 C48 174.3(4) . . . . ?
C43 C47 C48 C49 -54.4(5) . . . . ?
C47 C48 C49 C50 58.1(5) . . . . ?
C47 C48 C49 C62 -63.3(5) . . . . ?
C47 C48 C49 C53 169.6(4) . . . . ?
C45 C44 C50 C51 -58.1(5) . . . . ?
C43 C44 C50 C51 179.0(4) . . . . ?
C45 C44 C50 C49 175.6(4) . . . . ?
C43 C44 C50 C49 52.8(5) . . . . ?
C48 C49 C50 C51 168.0(4) . . . . ?
C62 C49 C50 C51 -70.7(5) . . . . ?
C53 C49 C50 C51 44.6(4) . . . . ?
C48 C49 C50 C44 -59.2(5) . . . . ?
C62 C49 C50 C44 62.1(5) . . . . ?
C53 C49 C50 C44 177.4(4) . . . . ?
C44 C50 C51 C52 -164.4(4) . . . . ?
C49 C50 C51 C52 -33.7(5) . . . . ?
C50 C51 C52 C53 8.8(5) . . . . ?
C51 C52 C53 C54 148.0(4) . . . . ?
C51 C52 C53 C49 18.4(5) . . . . ?
C48 C49 C53 C54 81.2(5) . . . . ?
C50 C49 C53 C54 -163.4(4) . . . . ?
C62 C49 C53 C54 -46.7(6) . . . . ?
C48 C49 C53 C52 -153.0(4) . . . . ?
C50 C49 C53 C52 -37.6(4) . . . . ?
C62 C49 C53 C52 79.1(4) . . . . ?
C52 C53 C54 C61 -175.0(4) . . . . ?
C49 C53 C54 C61 -53.6(6) . . . . ?
C52 C53 C54 C55 60.8(5) . . . . ?
C49 C53 C54 C55 -177.7(4) . . . . ?
C61 C54 C55 C56 71.9(5) . . . . ?
C53 C54 C55 C56 -162.9(4) . . . . ?
C54 C55 C56 C57 -169.3(4) . . . . ?
C55 C56 C57 C58 175.9(5) . . . . ?
C56 C57 C58 C60 66.2(6) . . . . ?
C56 C57 C58 C59 -169.6(5) . . . . ?
N4 C65 C66 N5 -175.5(3) . . . . ?
N5 C67 C68 C69 -179.4(4) . . . . ?
C72 C67 C68 C69 0.7(7) . . . . ?
C67 C68 C69 C70 -1.1(7) . . . . ?
C68 C69 C70 C71 1.9(7) . . . . ?
C68 C69 C70 N6 179.4(4) . . . . ?
C69 C70 C71 C72 -2.2(7) . . . . ?
N6 C70 C71 C72 -179.7(4) . . . . ?
C70 C71 C72 C67 1.7(7) . . . . ?
N5 C67 C72 C71 179.1(4) . . . . ?
C68 C67 C72 C71 -1.0(7) . . . . ?
O9 C73 C74 C75 -169.5(3) . . . . ?
C78 C73 C74 C75 -49.1(6) . . . . ?
C73 C74 C75 C79 -129.6(5) . . . . ?
C73 C74 C75 C76 48.5(6) . . . . ?
C79 C75 C76 C77 127.8(5) . . . . ?
C74 C75 C76 C77 -50.2(5) . . . . ?
C79 C75 C76 C99 -113.8(5) . . . . ?
C74 C75 C76 C99 68.2(5) . . . . ?
C79 C75 C76 C82 7.9(6) . . . . ?
C74 C75 C76 C82 -170.2(4) . . . . ?
C75 C76 C77 C78 54.8(5) . . . . ?
C99 C76 C77 C78 -63.0(5) . . . . ?
C82 C76 C77 C78 175.4(4) . . . . ?
O9 C73 C78 C77 175.3(3) . . . . ?
C74 C73 C78 C77 53.1(5) . . . . ?
C76 C77 C78 C73 -57.9(5) . . . . ?
C74 C75 C79 C80 -174.8(5) . . . . ?
C76 C75 C79 C80 7.3(8) . . . . ?
C75 C79 C80 C81 13.9(7) . . . . ?
C79 C80 C81 C82 -48.9(6) . . . . ?
C79 C80 C81 C86 -173.1(4) . . . . ?
C86 C81 C82 C83 -41.1(6) . . . . ?
C80 C81 C82 C83 -165.5(4) . . . . ?
C86 C81 C82 C76 -170.6(4) . . . . ?
C80 C81 C82 C76 65.0(5) . . . . ?
C77 C76 C82 C83 68.6(5) . . . . ?
C75 C76 C82 C83 -172.7(4) . . . . ?
C99 C76 C82 C83 -52.3(5) . . . . ?
C77 C76 C82 C81 -161.9(4) . . . . ?
C75 C76 C82 C81 -43.2(5) . . . . ?
C99 C76 C82 C81 77.2(5) . . . . ?
C81 C82 C83 C84 41.6(6) . . . . ?
C76 C82 C83 C84 169.4(4) . . . . ?
C82 C83 C84 C85 -52.2(6) . . . . ?
C83 C84 C85 C98 -62.5(6) . . . . ?
C83 C84 C85 C89 171.2(4) . . . . ?
C83 C84 C85 C86 59.5(5) . . . . ?
C82 C81 C86 C87 177.2(4) . . . . ?
C80 C81 C86 C87 -59.9(6) . . . . ?
C82 C81 C86 C85 54.4(6) . . . . ?
C80 C81 C86 C85 177.4(4) . . . . ?
C84 C85 C86 C87 168.2(4) . . . . ?
C98 C85 C86 C87 -71.3(5) . . . . ?
C89 C85 C86 C87 45.1(5) . . . . ?
C84 C85 C86 C81 -63.3(5) . . . . ?
C98 C85 C86 C81 57.2(5) . . . . ?
C89 C85 C86 C81 173.5(4) . . . . ?
C81 C86 C87 C88 -159.7(4) . . . . ?
C85 C86 C87 C88 -32.5(5) . . . . ?
C86 C87 C88 C89 7.8(6) . . . . ?
C84 C85 C89 C90 82.4(6) . . . . ?
C98 C85 C89 C90 -44.4(6) . . . . ?
C86 C85 C89 C90 -163.4(4) . . . . ?
C84 C85 C89 C88 -152.4(4) . . . . ?
C98 C85 C89 C88 80.7(5) . . . . ?
C86 C85 C89 C88 -38.2(5) . . . . ?
C87 C88 C89 C90 149.4(4) . . . . ?
C87 C88 C89 C85 19.4(5) . . . . ?
C85 C89 C90 C97 -59.4(6) . . . . ?
C88 C89 C90 C97 179.9(5) . . . . ?
C85 C89 C90 C91 175.5(4) . . . . ?
C88 C89 C90 C91 54.9(6) . . . . ?
C97 C90 C91 C92 62.4(6) . . . . ?
C89 C90 C91 C92 -170.8(5) . . . . ?
C90 C91 C92 C93 159.4(5) . . . . ?
C91 C92 C93 C94 -176.7(5) . . . . ?
C92 C93 C94 C95 -70.5(7) . . . . ?
C92 C93 C94 C96 164.8(6) . . . . ?
N7 C101 C102 N8 -176.4(3) . . . . ?
N8 C103 C104 C105 177.8(4) . . . . ?
C108 C103 C104 C105 0.3(7) . . . . ?
C103 C104 C105 C106 1.7(8) . . . . ?
C104 C105 C106 C107 -2.5(8) . . . . ?
C104 C105 C106 N9 176.2(4) . . . . ?
C105 C106 C107 C108 1.2(7) . . . . ?
N9 C106 C107 C108 -177.5(4) . . . . ?
C106 C107 C108 C103 0.8(7) . . . . ?
N8 C103 C108 C107 -179.1(4) . . . . ?
C104 C103 C108 C107 -1.6(7) . . . . ?
O13 C109 C110 C111 172.8(3) . . . . ?
C114 C109 C110 C111 56.8(5) . . . . ?
C109 C110 C111 C112 -57.1(6) . . . . ?
C110 C111 C112 C113 50.1(6) . . . . ?
C110 C111 C112 C118 169.4(4) . . . . ?
C110 C111 C112 C135 -67.6(6) . . . . ?
C111 C112 C113 C115 135.5(5) . . . . ?
C118 C112 C113 C115 15.7(6) . . . . ?
C135 C112 C113 C115 -104.8(5) . . . . ?
C111 C112 C113 C114 -46.0(5) . . . . ?
C118 C112 C113 C114 -165.8(4) . . . . ?
C135 C112 C113 C114 73.7(5) . . . . ?
O13 C109 C114 C113 -173.5(3) . . . . ?
C110 C109 C114 C113 -54.5(5) . . . . ?
C115 C113 C114 C109 -131.2(5) . . . . ?
C112 C113 C114 C109 50.2(5) . . . . ?
C114 C113 C115 C116 -177.3(4) . . . . ?
C112 C113 C115 C116 1.1(7) . . . . ?
C113 C115 C116 C117 13.5(7) . . . . ?
C115 C116 C117 C122 -164.9(4) . . . . ?
C115 C116 C117 C118 -43.6(5) . . . . ?
C122 C117 C118 C112 -176.3(4) . . . . ?
C116 C117 C118 C112 62.8(5) . . . . ?
C122 C117 C118 C119 -47.7(5) . . . . ?
C116 C117 C118 C119 -168.6(4) . . . . ?
C111 C112 C118 C117 -166.3(4) . . . . ?
C113 C112 C118 C117 -47.6(5) . . . . ?
C135 C112 C118 C117 70.9(5) . . . . ?
C111 C112 C118 C119 65.8(5) . . . . ?
C113 C112 C118 C119 -175.6(4) . . . . ?
C135 C112 C118 C119 -57.1(5) . . . . ?
C117 C118 C119 C120 47.3(6) . . . . ?
C112 C118 C119 C120 175.3(4) . . . . ?
C118 C119 C120 C121 -54.0(6) . . . . ?
C119 C120 C121 C134 -65.2(5) . . . . ?
C119 C120 C121 C122 57.4(5) . . . . ?
C119 C120 C121 C125 167.7(4) . . . . ?
C118 C117 C122 C123 -178.7(4) . . . . ?
C116 C117 C122 C123 -58.6(5) . . . . ?
C118 C117 C122 C121 57.0(5) . . . . ?
C116 C117 C122 C121 177.1(4) . . . . ?
C120 C121 C122 C117 -60.5(5) . . . . ?
C134 C121 C122 C117 61.0(5) . . . . ?
C125 C121 C122 C117 177.2(4) . . . . ?
C120 C121 C122 C123 169.0(4) . . . . ?
C134 C121 C122 C123 -69.5(5) . . . . ?
C125 C121 C122 C123 46.7(4) . . . . ?
C117 C122 C123 C124 -163.1(4) . . . . ?
C121 C122 C123 C124 -34.0(5) . . . . ?
C122 C123 C124 C125 8.0(5) . . . . ?
C120 C121 C125 C126 79.9(5) . . . . ?
C134 C121 C125 C126 -48.0(6) . . . . ?
C122 C121 C125 C126 -166.5(4) . . . . ?
C120 C121 C125 C124 -153.5(4) . . . . ?
C134 C121 C125 C124 78.7(4) . . . . ?
C122 C121 C125 C124 -39.8(4) . . . . ?
C123 C124 C125 C126 152.1(4) . . . . ?
C123 C124 C125 C121 20.4(5) . . . . ?
C121 C125 C126 C133 -58.7(6) . . . . ?
C124 C125 C126 C133 179.1(4) . . . . ?
C121 C125 C126 C127 177.7(4) . . . . ?
C124 C125 C126 C127 55.5(5) . . . . ?
C133 C126 C127 C128 64.2(6) . . . . ?
C125 C126 C127 C128 -171.8(4) . . . . ?
C126 C127 C128 C129 178.9(4) . . . . ?
C127 C128 C129 C130 -179.4(4) . . . . ?
C128 C129 C130 C131 178.8(4) . . . . ?
C128 C129 C130 C132 -55.3(6) . . . . ?
N10 C137 C138 N11 173.2(3) . . . . ?
N11 C139 C140 C141 177.0(4) . . . . ?
C144 C139 C140 C141 -2.4(7) . . . . ?
C139 C140 C141 C142 1.6(7) . . . . ?
C140 C141 C142 C143 0.2(7) . . . . ?
C140 C141 C142 N12 -178.9(4) . . . . ?
C141 C142 C143 C144 -1.2(8) . . . . ?
N12 C142 C143 C144 178.0(4) . . . . ?
C142 C143 C144 C139 0.3(7) . . . . ?
N11 C139 C144 C143 -178.0(4) . . . . ?
C140 C139 C144 C143 1.5(7) . . . . ?
O2 C28 N1 C29 0.3(6) . . . . ?
O1 C28 N1 C29 -179.0(3) . . . . ?
C30 C29 N1 C28 -89.2(4) . . . . ?
C32 C31 N2 C30 2.3(6) . . . . ?
C36 C31 N2 C30 -178.1(4) . . . . ?
C29 C30 N2 C31 81.3(5) . . . . ?
C33 C34 N3 O3 -1.0(5) . . . . ?
C35 C34 N3 O3 177.9(3) . . . . ?
C33 C34 N3 O4 -179.6(3) . . . . ?
C35 C34 N3 O4 -0.7(5) . . . . ?
O6 C64 N4 C65 -11.3(5) . . . . ?
O5 C64 N4 C65 168.1(3) . . . . ?
C66 C65 N4 C64 -75.5(4) . . . . ?
C68 C67 N5 C66 169.8(4) . . . . ?
C72 C67 N5 C66 -10.2(5) . . . . ?
C65 C66 N5 C67 84.2(4) . . . . ?
C69 C70 N6 O8 176.3(3) . . . . ?
C71 C70 N6 O8 -6.2(5) . . . . ?
C69 C70 N6 O7 -3.5(5) . . . . ?
C71 C70 N6 O7 174.0(3) . . . . ?
O10 C100 N7 C101 3.0(6) . . . . ?
O9 C100 N7 C101 -177.4(3) . . . . ?
C102 C101 N7 C100 -75.8(4) . . . . ?
C104 C103 N8 C102 -2.1(6) . . . . ?
C108 C103 N8 C102 175.4(4) . . . . ?
C101 C102 N8 C103 83.2(4) . . . . ?
C105 C106 N9 O12 179.5(3) . . . . ?
C107 C106 N9 O12 -1.8(5) . . . . ?
C105 C106 N9 O11 0.5(5) . . . . ?
C107 C106 N9 O11 179.2(3) . . . . ?
O14 C136 N10 C137 7.9(6) . . . . ?
O13 C136 N10 C137 -171.9(3) . . . . ?
C138 C137 N10 C136 81.7(4) . . . . ?
C144 C139 N11 C138 -3.2(6) . . . . ?
C140 C139 N11 C138 177.3(4) . . . . ?
C137 C138 N11 C139 -79.1(5) . . . . ?
C141 C142 N12 O16 9.0(5) . . . . ?
C143 C142 N12 O16 -170.1(3) . . . . ?
C141 C142 N12 O15 -173.1(3) . . . . ?
C143 C142 N12 O15 7.7(5) . . . . ?
O2 C28 O1 C1 3.5(5) . . . . ?
N1 C28 O1 C1 -177.2(3) . . . . ?
C6 C1 O1 C28 -168.8(3) . . . . ?
C2 C1 O1 C28 71.2(4) . . . . ?
O6 C64 O5 C37 1.5(5) . . . . ?
N4 C64 O5 C37 -177.9(3) . . . . ?
C38 C37 O5 C64 144.7(3) . . . . ?
C42 C37 O5 C64 -92.1(4) . . . . ?
O10 C100 O9 C73 -11.1(6) . . . . ?
N7 C100 O9 C73 169.4(3) . . . . ?
C78 C73 O9 C100 164.4(3) . . . . ?
C74 C73 O9 C100 -71.6(4) . . . . ?
O14 C136 O13 C109 -7.4(5) . . . . ?
N10 C136 O13 C109 172.4(3) . . . . ?
C114 C109 O13 C136 -151.2(3) . . . . ?
C110 C109 O13 C136 89.2(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.40
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.909
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.065
_database_code_depnum_ccdc_archive 'CCDC 974686'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Comp2
#TrackingRef '- Comp2.cif'


_audit_creation_date             2011-04-14T13:25:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C156 H252 N12 O20'
_chemical_formula_sum            'C156 H252 N12 O20'
_chemical_formula_weight         2615.7
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration rm

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_Int_Tables_number      1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   12.9772(3)
_cell_length_b                   14.3714(2)
_cell_length_c                   22.6800(6)
_cell_angle_alpha                73.0750(10)
_cell_angle_beta                 79.9810(10)
_cell_angle_gamma                69.5600(10)
_cell_volume                     3779.49(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    123.0(1)
_cell_measurement_reflns_used    9176
_cell_measurement_theta_min      0.407
_cell_measurement_theta_max      28.283
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1432
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
;
Sheldrick, G. M. SADABS2008; University of Göttingen: Göttingen,
Germany, 2008.
;
_exptl_absorpt_correction_T_min  0.6427
_exptl_absorpt_correction_T_max  0.7457


#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      123.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      0.448781E-1
_diffrn_orient_matrix_ub_12      -0.231701E-1
_diffrn_orient_matrix_ub_13      0.363103E-1
_diffrn_orient_matrix_ub_21      0.690528E-1
_diffrn_orient_matrix_ub_22      -0.87543E-2
_diffrn_orient_matrix_ub_23      -0.283439E-1
_diffrn_orient_matrix_ub_31      -0.49733E-2
_diffrn_orient_matrix_ub_32      0.725763E-1
_diffrn_orient_matrix_ub_33      -0.40239E-2
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_number            27543
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.62
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_reflns_number_total             13277
_reflns_number_gt                10668
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0368P)²+3.5852P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13277
_refine_ls_number_parameters     1726
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.061
_refine_ls_wR_factor_ref         0.1427
_refine_ls_wR_factor_gt          0.13
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_restrained_S_all      1.03
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -10(10)
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.049

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 1.2781(4) -0.5441(3) 0.1167(2) 0.0558(12) Uani 1 1 d . . .
O1B O 0.8387(4) 0.6859(3) 0.2572(2) 0.0528(11) Uani 1 1 d . . .
O1C O 0.6398(5) 0.3064(4) 0.0645(3) 0.0665(14) Uani 1 1 d . . .
O1D O 0.1892(4) 1.4491(3) 0.3082(2) 0.0497(11) Uani 1 1 d . . .
O2A O 1.3317(4) -0.4504(3) 0.0320(2) 0.0465(10) Uani 1 1 d . . .
O2B O 0.6817(4) 0.6629(3) 0.2917(2) 0.0444(10) Uani 1 1 d . . .
O2C O 0.7752(5) 0.3620(4) 0.0173(3) 0.0592(12) Uani 1 1 d . . .
O2D O 0.3430(5) 1.4799(4) 0.2762(2) 0.0566(12) Uani 1 1 d . . .
O12A O 0.7537(4) 0.1811(3) 0.2469(2) 0.0411(9) Uani 1 1 d . . .
O12B O 1.1405(4) 0.0388(3) 0.1062(2) 0.0362(9) Uani 1 1 d . . .
O12C O 0.3075(4) 0.9347(3) 0.2489(2) 0.0488(11) Uani 1 1 d . . .
O12D O 0.6910(4) 0.8133(3) 0.1244(2) 0.0367(9) Uani 1 1 d . . .
O13A O 0.6750(4) 0.0915(3) 0.3314(2) 0.0322(8) Uani 1 1 d . . .
O13B O 1.3099(4) 0.0546(3) 0.0692(2) 0.0307(8) Uani 1 1 d . . .
O13C O 0.2205(4) 0.8656(3) 0.3373(2) 0.0422(10) Uani 1 1 d . . .
O13D O 0.8035(4) 0.8860(3) 0.0508(2) 0.0362(9) Uani 1 1 d . . .
N1A N 1.2777(4) -0.4593(4) 0.0822(3) 0.0393(11) Uani 1 1 d . . .
N1B N 0.7731(5) 0.6379(4) 0.2635(2) 0.0379(11) Uani 1 1 d . . .
N1C N 0.6895(5) 0.3704(4) 0.0515(3) 0.0460(12) Uani 1 1 d . . .
N1D N 0.2847(5) 1.4246(4) 0.2842(2) 0.0420(12) Uani 1 1 d . . .
N7A N 1.0203(4) -0.1082(4) 0.1597(2) 0.0319(10) Uani 1 1 d . . .
N7B N 0.8931(4) 0.2981(4) 0.1645(2) 0.0357(10) Uani 1 1 d D . .
N7C N 0.5402(4) 0.6903(3) 0.1690(2) 0.0295(9) Uani 1 1 d D . .
N7D N 0.4349(4) 1.0734(4) 0.1959(2) 0.0341(10) Uani 1 1 d D . .
N10A N 0.8119(4) 0.0074(4) 0.2731(2) 0.0348(10) Uani 1 1 d D . .
H10A H 0.8067 -0.0489 0.3004 0.042 Uiso 1 1 calc RD . .
N10B N 1.1901(4) 0.1691(3) 0.1164(2) 0.0304(10) Uani 1 1 d . . .
H10B H 1.2377 0.2034 0.1038 0.036 Uiso 1 1 calc R . .
N10C N 0.2744(4) 0.7844(3) 0.2624(2) 0.0354(11) Uani 1 1 d . . .
H10C H 0.2356 0.7447 0.2843 0.042 Uiso 1 1 calc R . .
N10D N 0.7197(4) 0.9602(4) 0.1263(2) 0.0362(10) Uani 1 1 d . . .
H10D H 0.7627 0.9989 0.112 0.043 Uiso 1 1 calc R . .
C1A C 1.2111(5) -0.3687(4) 0.1025(3) 0.0322(12) Uani 1 1 d . . .
C1B C 0.8057(5) 0.5496(4) 0.2388(3) 0.0304(11) Uani 1 1 d . . .
C1C C 0.6451(5) 0.4569(4) 0.0788(3) 0.0340(12) Uani 1 1 d . . .
C1D C 0.3265(5) 1.3310(4) 0.2645(3) 0.0335(12) Uani 1 1 d . . .
C2A C 1.1493(5) -0.3792(4) 0.1592(3) 0.0307(12) Uani 1 1 d . . .
H2A H 1.1522 -0.4456 0.1845 0.037 Uiso 1 1 calc R . .
C2B C 0.9041(5) 0.5264(4) 0.2033(3) 0.0338(12) Uani 1 1 d . . .
H2B H 0.9505 0.5677 0.1961 0.041 Uiso 1 1 calc R . .
C2C C 0.5467(5) 0.4699(4) 0.1153(3) 0.0343(12) Uani 1 1 d . . .
H2C H 0.5053 0.425 0.1196 0.041 Uiso 1 1 calc R . .
C2D C 0.4296(5) 1.3080(4) 0.2313(3) 0.0322(12) Uani 1 1 d . . .
H2D H 0.4733 1.3518 0.2244 0.039 Uiso 1 1 calc R . .
C3A C 1.0838(5) -0.2935(4) 0.1788(3) 0.0311(11) Uani 1 1 d . . .
H3A H 1.0403 -0.3007 0.2171 0.037 Uiso 1 1 calc R . .
C3B C 0.9356(5) 0.4428(4) 0.1778(3) 0.0326(12) Uani 1 1 d . . .
H3B H 1.0031 0.4275 0.1528 0.039 Uiso 1 1 calc R . .
C3C C 0.5081(5) 0.5477(4) 0.1455(3) 0.0302(11) Uani 1 1 d . . .
H3C H 0.4403 0.5567 0.1705 0.036 Uiso 1 1 calc R . .
C3D C 0.4677(5) 1.2224(4) 0.2088(3) 0.0327(12) Uani 1 1 d . . .
H3D H 0.5377 1.2071 0.1861 0.039 Uiso 1 1 calc R . .
C4A C 1.0812(5) -0.1950(4) 0.1423(3) 0.0285(11) Uani 1 1 d . . .
C4B C 0.8680(5) 0.3805(4) 0.1890(3) 0.0281(11) Uani 1 1 d . . .
C4C C 0.5706(5) 0.6137(4) 0.1389(3) 0.0265(11) Uani 1 1 d . . .
C4D C 0.4037(5) 1.1574(4) 0.2191(3) 0.0302(11) Uani 1 1 d . . .
C5A C 1.1469(5) -0.1873(4) 0.0851(3) 0.0279(11) Uani 1 1 d . . .
H5A H 1.1464 -0.1215 0.0598 0.034 Uiso 1 1 calc R . .
C5B C 0.7690(5) 0.4047(4) 0.2270(3) 0.0311(11) Uani 1 1 d . . .
H5B H 0.7235 0.3621 0.2361 0.037 Uiso 1 1 calc R . .
C5C C 0.6681(5) 0.6007(4) 0.0991(3) 0.0284(11) Uani 1 1 d . . .
H5C H 0.7087 0.647 0.0924 0.034 Uiso 1 1 calc R . .
C5D C 0.3017(5) 1.1802(4) 0.2547(3) 0.0330(12) Uani 1 1 d . . .
H5D H 0.2597 1.1345 0.2642 0.04 Uiso 1 1 calc R . .
C6A C 1.2104(5) -0.2724(4) 0.0658(3) 0.0279(11) Uani 1 1 d . . .
H6A H 1.254 -0.266 0.0275 0.034 Uiso 1 1 calc R . .
C6B C 0.7376(5) 0.4885(4) 0.2510(3) 0.0294(11) Uani 1 1 d . . .
H6B H 0.67 0.5049 0.2758 0.035 Uiso 1 1 calc R . .
C6C C 0.7053(5) 0.5234(4) 0.0701(3) 0.0288(11) Uani 1 1 d . . .
H6C H 0.7719 0.515 0.044 0.035 Uiso 1 1 calc R . .
C6D C 0.2624(5) 1.2676(4) 0.2759(3) 0.0332(12) Uani 1 1 d . . .
H6D H 0.192 1.2842 0.2981 0.04 Uiso 1 1 calc R . .
C8A C 0.9497(5) -0.1079(4) 0.2167(3) 0.0363(13) Uani 1 1 d . . .
H8A1 H 0.9945 -0.1442 0.2526 0.044 Uiso 1 1 calc R . .
H8A2 H 0.8959 -0.1434 0.2182 0.044 Uiso 1 1 calc R . .
C8B C 0.9894(5) 0.2672(4) 0.1228(3) 0.0343(12) Uani 1 1 d . . .
H8B1 H 1.0012 0.3291 0.0931 0.041 Uiso 1 1 calc R . .
H8B2 H 0.976 0.2252 0.0991 0.041 Uiso 1 1 calc R . .
C8C C 0.4600(5) 0.6969(4) 0.2225(3) 0.0325(12) Uani 1 1 d . . .
H8C1 H 0.4832 0.7268 0.2501 0.039 Uiso 1 1 calc R . .
H8C2 H 0.461 0.6266 0.2457 0.039 Uiso 1 1 calc R . .
C8D C 0.5258(5) 1.0520(4) 0.1490(3) 0.0369(13) Uani 1 1 d . . .
H8D1 H 0.5353 1.1177 0.1235 0.044 Uiso 1 1 calc R . .
H8D2 H 0.5065 1.0191 0.1216 0.044 Uiso 1 1 calc R . .
C9A C 0.8897(5) 0.0025(4) 0.2187(3) 0.0342(12) Uani 1 1 d . . .
H9A1 H 0.9438 0.0363 0.2197 0.041 Uiso 1 1 calc R . .
H9A2 H 0.8498 0.0397 0.181 0.041 Uiso 1 1 calc R . .
C9B C 1.0931(5) 0.2057(4) 0.1569(3) 0.0346(12) Uani 1 1 d . . .
H9B1 H 1.1084 0.2492 0.1789 0.042 Uiso 1 1 calc R . .
H9B2 H 1.0795 0.1461 0.1883 0.042 Uiso 1 1 calc R . .
C9C C 0.3416(5) 0.7609(4) 0.2068(3) 0.0330(12) Uani 1 1 d . . .
H9C1 H 0.3417 0.8254 0.1756 0.04 Uiso 1 1 calc R . .
H9C2 H 0.3101 0.7224 0.1891 0.04 Uiso 1 1 calc R . .
C9D C 0.6341(5) 0.9831(5) 0.1756(3) 0.0384(13) Uani 1 1 d . . .
H9D1 H 0.6566 1.0174 0.2009 0.046 Uiso 1 1 calc R . .
H9D2 H 0.6245 0.9184 0.2028 0.046 Uiso 1 1 calc R . .
C11A C 0.7478(5) 0.1007(4) 0.2805(3) 0.0317(12) Uani 1 1 d . . .
C11B C 1.2079(5) 0.0839(4) 0.0981(3) 0.0293(11) Uani 1 1 d . . .
C11C C 0.2717(5) 0.8669(4) 0.2799(3) 0.0372(13) Uani 1 1 d . . .
C11D C 0.7340(5) 0.8818(4) 0.1025(3) 0.0341(12) Uani 1 1 d . . .
C14A C 0.6138(5) 0.1869(4) 0.3497(3) 0.0286(11) Uani 1 1 d . . .
H14A H 0.5855 0.2428 0.3124 0.034 Uiso 1 1 calc R . .
C14B C 1.3354(5) -0.0312(4) 0.0412(3) 0.0293(11) Uani 1 1 d . . .
H14B H 1.2974 -0.0809 0.0671 0.035 Uiso 1 1 calc R . .
C14C C 0.1962(5) 0.9575(4) 0.3592(3) 0.0377(13) Uani 1 1 d . . .
H14C H 0.253 0.9922 0.3399 0.045 Uiso 1 1 calc R . .
C14D C 0.8306(5) 0.8025(4) 0.0214(3) 0.0299(11) Uani 1 1 d . . .
H14D H 0.7639 0.7811 0.0246 0.036 Uiso 1 1 calc R . .
C15A C 0.6865(5) 0.2171(4) 0.3809(3) 0.0319(12) Uani 1 1 d . . .
H15A H 0.7488 0.2306 0.3515 0.038 Uiso 1 1 calc R . .
H15B H 0.7172 0.1606 0.4167 0.038 Uiso 1 1 calc R . .
C15B C 1.4581(5) -0.0826(4) 0.0401(3) 0.0304(11) Uani 1 1 d . . .
H15C H 1.4813 -0.1086 0.0828 0.037 Uiso 1 1 calc R . .
H15D H 1.4965 -0.0329 0.0165 0.037 Uiso 1 1 calc R . .
C15C C 0.2004(5) 0.9257(4) 0.4282(3) 0.0387(13) Uani 1 1 d . . .
H15X H 0.2754 0.8805 0.4392 0.046 Uiso 1 1 calc R . .
H15T H 0.1477 0.8874 0.4476 0.046 Uiso 1 1 calc R . .
C15D C 0.9229(5) 0.7121(4) 0.0515(3) 0.0308(11) Uani 1 1 d . . .
H15W H 0.8993 0.6861 0.0954 0.037 Uiso 1 1 calc R . .
H15Z H 0.988 0.7338 0.0503 0.037 Uiso 1 1 calc R . .
C16A C 0.6182(5) 0.3134(4) 0.4025(3) 0.0301(11) Uani 1 1 d . . .
H16A H 0.5906 0.3697 0.366 0.036 Uiso 1 1 calc R . .
H16B H 0.6665 0.3339 0.4221 0.036 Uiso 1 1 calc R . .
C16B C 1.4882(5) -0.1721(4) 0.0094(3) 0.0287(11) Uani 1 1 d . . .
H16C H 1.4537 -0.2235 0.0355 0.034 Uiso 1 1 calc R . .
H16D H 1.5692 -0.2054 0.0083 0.034 Uiso 1 1 calc R . .
C16C C 0.1698(5) 1.0231(4) 0.4517(3) 0.0334(12) Uani 1 1 d . . .
H16Y H 0.2251 1.0586 0.433 0.04 Uiso 1 1 calc R . .
H16T H 0.1741 1.0024 0.497 0.04 Uiso 1 1 calc R . .
C16D C 0.9542(5) 0.6270(4) 0.0181(3) 0.0324(12) Uani 1 1 d . . .
H16R H 0.8912 0.6005 0.024 0.039 Uiso 1 1 calc R . .
H16E H 1.0171 0.57 0.0375 0.039 Uiso 1 1 calc R . .
C17A C 0.5186(4) 0.2998(4) 0.4490(3) 0.0267(11) Uani 1 1 d . . .
C17B C 1.4527(5) -0.1421(4) -0.0567(2) 0.0253(10) Uani 1 1 d . . .
C17C C 0.0541(5) 1.0992(4) 0.4371(3) 0.0297(11) Uani 1 1 d . . .
C17D C 0.9858(5) 0.6600(4) -0.0518(2) 0.0265(11) Uani 1 1 d . . .
C18A C 0.4514(5) 0.2553(4) 0.4223(3) 0.0271(11) Uani 1 1 d . . .
C18B C 1.3310(5) -0.0771(4) -0.0566(2) 0.0264(11) Uani 1 1 d . . .
C18C C 0.0452(5) 1.1212(4) 0.3678(3) 0.0305(11) Uani 1 1 d . . .
C18D C 0.8974(5) 0.7597(4) -0.0801(3) 0.0277(11) Uani 1 1 d . . .
C19A C 0.5173(5) 0.1652(4) 0.3939(3) 0.0300(11) Uani 1 1 d . . .
H19A H 0.5457 0.1032 0.4273 0.036 Uiso 1 1 calc R . .
H19B H 0.4679 0.1512 0.3713 0.036 Uiso 1 1 calc R . .
C19B C 1.2965(5) 0.0075(4) -0.0232(3) 0.0291(11) Uani 1 1 d . . .
H19C H 1.2151 0.0371 -0.0206 0.035 Uiso 1 1 calc R . .
H19D H 1.3274 0.0626 -0.0473 0.035 Uiso 1 1 calc R . .
C19C C 0.0836(5) 1.0289(4) 0.3403(3) 0.0384(13) Uani 1 1 d . . .
H19P H 0.0296 0.9908 0.3541 0.046 Uiso 1 1 calc R . .
H19O H 0.0862 1.0528 0.2947 0.046 Uiso 1 1 calc R . .
C19D C 0.8636(5) 0.8430(4) -0.0457(3) 0.0338(12) Uani 1 1 d . . .
H19U H 0.9259 0.8694 -0.0489 0.041 Uiso 1 1 calc R . .
H19Y H 0.8009 0.9006 -0.0649 0.041 Uiso 1 1 calc R . .
C20A C 0.5619(5) 0.2237(4) 0.5100(3) 0.0354(12) Uani 1 1 d . . .
H20A H 0.6045 0.2516 0.5279 0.053 Uiso 1 1 calc R . .
H20B H 0.6092 0.1581 0.5016 0.053 Uiso 1 1 calc R . .
H20C H 0.4994 0.213 0.5391 0.053 Uiso 1 1 calc R . .
C20B C 1.5214(5) -0.0774(4) -0.1004(3) 0.0339(12) Uani 1 1 d . . .
H20D H 1.5996 -0.1183 -0.1007 0.051 Uiso 1 1 calc R . .
H20E H 1.5106 -0.0164 -0.086 0.051 Uiso 1 1 calc R . .
H20F H 1.4975 -0.0563 -0.1423 0.051 Uiso 1 1 calc R . .
C20C C -0.0336(5) 1.0481(4) 0.4728(3) 0.0339(12) Uani 1 1 d . . .
H20Q H -0.0289 1.0338 0.5173 0.051 Uiso 1 1 calc R . .
H20W H -0.0201 0.9838 0.4614 0.051 Uiso 1 1 calc R . .
H20Z H -0.1074 1.0944 0.462 0.051 Uiso 1 1 calc R . .
C20D C 1.0963(5) 0.6804(5) -0.0615(3) 0.0371(13) Uani 1 1 d . . .
H20X H 1.1538 0.617 -0.0441 0.056 Uiso 1 1 calc R . .
H20H H 1.0908 0.7332 -0.0407 0.056 Uiso 1 1 calc R . .
H20I H 1.1153 0.704 -0.1058 0.056 Uiso 1 1 calc R . .
C21A C 0.3426(5) 0.2893(4) 0.4251(3) 0.0325(12) Uani 1 1 d . . .
H21A H 0.3067 0.2582 0.407 0.039 Uiso 1 1 calc R . .
C21B C 1.2598(5) -0.0906(4) -0.0856(3) 0.0330(12) Uani 1 1 d . . .
H21B H 1.1855 -0.0474 -0.083 0.04 Uiso 1 1 calc R . .
C21C C 0.0066(5) 1.2156(4) 0.3318(3) 0.0350(12) Uani 1 1 d . . .
H21C H 0.0075 1.2225 0.2887 0.042 Uiso 1 1 calc R . .
C21D C 0.8530(5) 0.7738(4) -0.1312(3) 0.0377(13) Uani 1 1 d . . .
H21D H 0.7969 0.8371 -0.1445 0.045 Uiso 1 1 calc R . .
C22A C 0.2717(5) 0.3737(5) 0.4548(3) 0.0364(13) Uani 1 1 d . . .
H22A H 0.2105 0.3523 0.481 0.044 Uiso 1 1 calc R . .
H22B H 0.2391 0.4353 0.4221 0.044 Uiso 1 1 calc R . .
C22B C 1.2863(5) -0.1684(4) -0.1225(3) 0.0356(12) Uani 1 1 d . . .
H22C H 1.2532 -0.1345 -0.1626 0.043 Uiso 1 1 calc R . .
H22D H 1.2521 -0.2219 -0.1001 0.043 Uiso 1 1 calc R . .
C22C C -0.0379(5) 1.3116(4) 0.3544(3) 0.0323(12) Uani 1 1 d . . .
H22Q H -0.1068 1.3562 0.3347 0.039 Uiso 1 1 calc R . .
H22W H 0.0163 1.3495 0.3423 0.039 Uiso 1 1 calc R . .
C22D C 0.8836(5) 0.6983(4) -0.1703(3) 0.0365(13) Uani 1 1 d . . .
H22E H 0.891 0.7346 -0.2144 0.044 Uiso 1 1 calc R . .
H22R H 0.8239 0.6677 -0.1648 0.044 Uiso 1 1 calc R . .
C23A C 0.3340(5) 0.4017(4) 0.4941(3) 0.0293(11) Uani 1 1 d . . .
H23A H 0.3479 0.3467 0.5335 0.035 Uiso 1 1 calc R . .
C23B C 1.4096(5) -0.2192(4) -0.1347(3) 0.0268(11) Uani 1 1 d . . .
H23B H 1.4391 -0.1712 -0.1691 0.032 Uiso 1 1 calc R . .
C23C C -0.0616(4) 1.2866(4) 0.4249(2) 0.0248(10) Uani 1 1 d . . .
H23C H -0.1274 1.2621 0.436 0.03 Uiso 1 1 calc R . .
C23D C 0.9919(4) 0.6130(4) -0.1531(2) 0.0256(10) Uani 1 1 d . . .
H23D H 1.0544 0.6416 -0.1685 0.031 Uiso 1 1 calc R . .
C24A C 0.4458(4) 0.4060(4) 0.4594(3) 0.0262(11) Uani 1 1 d . . .
H24A H 0.4292 0.4525 0.4175 0.031 Uiso 1 1 calc R . .
C24B C 1.4692(5) -0.2417(4) -0.0766(2) 0.0250(10) Uani 1 1 d . . .
H24B H 1.4321 -0.2839 -0.0424 0.03 Uiso 1 1 calc R . .
C24C C 0.0383(5) 1.2003(4) 0.4547(3) 0.0276(11) Uani 1 1 d . . .
H24C H 0.1048 1.2215 0.4359 0.033 Uiso 1 1 calc R . .
C24D C 0.9895(4) 0.5739(4) -0.0822(3) 0.0252(10) Uani 1 1 d . . .
H24D H 0.9191 0.5575 -0.0678 0.03 Uiso 1 1 calc R . .
C25A C 0.5059(5) 0.4540(4) 0.4889(3) 0.0349(12) Uani 1 1 d . . .
H25A H 0.5375 0.4033 0.5266 0.042 Uiso 1 1 calc R . .
H25B H 0.568 0.4681 0.4597 0.042 Uiso 1 1 calc R . .
C25B C 1.5901(5) -0.3078(4) -0.0826(3) 0.0330(12) Uani 1 1 d . . .
H25C H 1.6209 -0.3292 -0.042 0.04 Uiso 1 1 calc R . .
H25D H 1.6323 -0.266 -0.1123 0.04 Uiso 1 1 calc R . .
C25C C 0.0346(5) 1.1869(4) 0.5248(3) 0.0319(12) Uani 1 1 d . . .
H25Q H 0.1088 1.1446 0.5386 0.038 Uiso 1 1 calc R . .
H25W H -0.017 1.1481 0.5458 0.038 Uiso 1 1 calc R . .
C25D C 1.0845(5) 0.4739(4) -0.0614(3) 0.0378(13) Uani 1 1 d . . .
H25E H 1.154 0.4907 -0.0673 0.045 Uiso 1 1 calc R . .
H25R H 1.0705 0.4451 -0.0166 0.045 Uiso 1 1 calc R . .
C26A C 0.4335(5) 0.5533(4) 0.5063(3) 0.0352(13) Uani 1 1 d . . .
H26A H 0.4767 0.5752 0.5285 0.042 Uiso 1 1 calc R . .
H26B H 0.4113 0.6079 0.4682 0.042 Uiso 1 1 calc R . .
C26B C 1.6051(5) -0.4038(4) -0.1045(3) 0.0315(11) Uani 1 1 d . . .
H26C H 1.6849 -0.4412 -0.1098 0.038 Uiso 1 1 calc R . .
H26D H 1.5706 -0.4498 -0.0724 0.038 Uiso 1 1 calc R . .
C26C C -0.0008(5) 1.2867(4) 0.5462(3) 0.0307(11) Uani 1 1 d . . .
H26Q H -0.0104 1.2705 0.5919 0.037 Uiso 1 1 calc R . .
H26W H 0.0578 1.3196 0.5324 0.037 Uiso 1 1 calc R . .
C26D C 1.1006(5) 0.3912(4) -0.0955(3) 0.0369(13) Uani 1 1 d . . .
H26E H 1.1668 0.3324 -0.082 0.044 Uiso 1 1 calc R . .
H26R H 1.036 0.3661 -0.0849 0.044 Uiso 1 1 calc R . .
C27A C 0.3314(5) 0.5398(4) 0.5469(3) 0.0295(11) Uani 1 1 d . . .
C27B C 1.5541(5) -0.3775(4) -0.1653(3) 0.0271(11) Uani 1 1 d . . .
C27C C -0.1088(4) 1.3611(4) 0.5198(3) 0.0271(11) Uani 1 1 d . . .
C27D C 1.1142(5) 0.4340(4) -0.1656(3) 0.0272(11) Uani 1 1 d . . .
C28A C 0.2696(5) 0.5037(4) 0.5101(3) 0.0305(11) Uani 1 1 d . . .
H28A H 0.2569 0.5564 0.4697 0.037 Uiso 1 1 calc R . .
C28B C 1.4315(5) -0.3176(4) -0.1537(3) 0.0296(11) Uani 1 1 d . . .
H28B H 1.4015 -0.3635 -0.118 0.036 Uiso 1 1 calc R . .
C28C C -0.0860(5) 1.3811(4) 0.4488(3) 0.0276(11) Uani 1 1 d . . .
H28C H -0.0182 1.4026 0.4378 0.033 Uiso 1 1 calc R . .
C28D C 1.0091(5) 0.5252(4) -0.1822(3) 0.0280(11) Uani 1 1 d . . .
H28D H 0.9458 0.4983 -0.1651 0.034 Uiso 1 1 calc R . .
C29A C 0.1560(5) 0.5148(5) 0.5456(3) 0.0386(13) Uani 1 1 d . . .
H29A H 0.1578 0.454 0.5805 0.046 Uiso 1 1 calc R . .
H29B H 0.0996 0.5245 0.5181 0.046 Uiso 1 1 calc R . .
C29B C 1.3779(5) -0.3116(4) -0.2103(3) 0.0324(12) Uani 1 1 d . . .
H29C H 1.3802 -0.2497 -0.2434 0.039 Uiso 1 1 calc R . .
H29D H 1.3002 -0.31 -0.1992 0.039 Uiso 1 1 calc R . .
C29C C -0.1819(5) 1.4751(4) 0.4228(3) 0.0351(12) Uani 1 1 d . . .
H29Q H -0.2428 1.4543 0.4155 0.042 Uiso 1 1 calc R . .
H29W H -0.1575 1.5168 0.3834 0.042 Uiso 1 1 calc R . .
C29D C 1.0104(5) 0.5504(4) -0.2524(3) 0.0414(14) Uani 1 1 d . . .
H29E H 1.0525 0.5985 -0.2726 0.05 Uiso 1 1 calc R . .
H29R H 0.9345 0.581 -0.2658 0.05 Uiso 1 1 calc R . .
C30A C 0.1325(5) 0.6123(4) 0.5692(3) 0.0392(13) Uani 1 1 d . . .
H30A H 0.0733 0.6697 0.5468 0.047 Uiso 1 1 calc R . .
H30B H 0.1085 0.5986 0.6139 0.047 Uiso 1 1 calc R . .
C30B C 1.4483(5) -0.4105(4) -0.2310(3) 0.0351(12) Uani 1 1 d . . .
H30C H 1.4027 -0.4549 -0.2275 0.042 Uiso 1 1 calc R . .
H30D H 1.4784 -0.393 -0.2745 0.042 Uiso 1 1 calc R . .
C30C C -0.2191(6) 1.5356(4) 0.4728(3) 0.0472(16) Uani 1 1 d . . .
H30Q H -0.2981 1.5455 0.4864 0.057 Uiso 1 1 calc R . .
H30W H -0.2087 1.6039 0.4563 0.057 Uiso 1 1 calc R . .
C30D C 1.0676(5) 0.4453(4) -0.2677(3) 0.0430(14) Uani 1 1 d . . .
H30R H 1.1302 0.4488 -0.2994 0.052 Uiso 1 1 calc R . .
H30T H 1.0148 0.4251 -0.284 0.052 Uiso 1 1 calc R . .
C31A C 0.2404(5) 0.6400(4) 0.5575(3) 0.0318(12) Uani 1 1 d . . .
H31A H 0.2363 0.6933 0.5174 0.038 Uiso 1 1 calc R . .
C31B C 1.5431(5) -0.4661(4) -0.1875(3) 0.0340(12) Uani 1 1 d . . .
H31B H 1.516 -0.5124 -0.1508 0.041 Uiso 1 1 calc R . .
C31C C -0.1466(5) 1.4717(4) 0.5281(3) 0.0401(14) Uani 1 1 d . B .
H31C H -0.0798 1.4943 0.5214 0.048 Uiso 1 1 calc R . .
C31D C 1.1097(5) 0.3663(4) -0.2069(3) 0.0309(11) Uani 1 1 d . . .
H31D H 1.0512 0.334 -0.1872 0.037 Uiso 1 1 calc R . .
C32A C 0.3610(5) 0.4631(4) 0.6095(3) 0.0402(13) Uani 1 1 d . . .
H32A H 0.2934 0.4556 0.6344 0.06 Uiso 1 1 calc R . .
H32B H 0.4006 0.4882 0.6313 0.06 Uiso 1 1 calc R . .
H32C H 0.4081 0.3964 0.6027 0.06 Uiso 1 1 calc R . .
C32B C 1.6136(5) -0.3131(4) -0.2184(3) 0.0320(12) Uani 1 1 d . . .
H32D H 1.5803 -0.2976 -0.2572 0.048 Uiso 1 1 calc R . .
H32E H 1.692 -0.3523 -0.223 0.048 Uiso 1 1 calc R . .
H32F H 1.6059 -0.249 -0.2084 0.048 Uiso 1 1 calc R . .
C32C C -0.2022(5) 1.3145(4) 0.5438(3) 0.0312(11) Uani 1 1 d . . .
H32Q H -0.1783 1.2448 0.5382 0.047 Uiso 1 1 calc R . .
H32W H -0.2671 1.3566 0.5208 0.047 Uiso 1 1 calc R . .
H32Z H -0.2211 1.3123 0.5879 0.047 Uiso 1 1 calc R . .
C32D C 1.2187(5) 0.4659(4) -0.1842(3) 0.0373(13) Uani 1 1 d . . .
H32R H 1.2257 0.493 -0.2292 0.056 Uiso 1 1 calc R . .
H32T H 1.2834 0.4062 -0.1716 0.056 Uiso 1 1 calc R . .
H32Y H 1.2139 0.5189 -0.1638 0.056 Uiso 1 1 calc R . .
C33A C 0.2530(5) 0.6878(4) 0.6078(3) 0.0361(13) Uani 1 1 d . . .
H33A H 0.2493 0.6381 0.6488 0.043 Uiso 1 1 calc R . .
C33B C 1.6456(5) -0.5334(4) -0.2184(3) 0.0359(12) Uani 1 1 d . . .
H33B H 1.6764 -0.4857 -0.2524 0.043 Uiso 1 1 calc R . .
C33C C -0.2077(6) 1.4899(5) 0.5903(3) 0.0591(19) Uani 1 1 d . . .
H33C H -0.2639 1.4536 0.5985 0.071 Uiso 1 1 calc R A 1
C33D C 1.2143(5) 0.2806(4) -0.2204(3) 0.0331(12) Uani 1 1 d . . .
H33D H 1.2729 0.3131 -0.2397 0.04 Uiso 1 1 calc R . .
C34A C 0.3629(6) 0.7086(5) 0.5992(3) 0.0507(16) Uani 1 1 d . . .
H34A H 0.4236 0.645 0.5981 0.076 Uiso 1 1 calc R . .
H34B H 0.369 0.734 0.6337 0.076 Uiso 1 1 calc R . .
H34C H 0.3667 0.7602 0.5603 0.076 Uiso 1 1 calc R . .
C34B C 1.7361(6) -0.5946(4) -0.1741(3) 0.0468(15) Uani 1 1 d . . .
H34D H 1.7997 -0.636 -0.1956 0.07 Uiso 1 1 calc R . .
H34E H 1.708 -0.6397 -0.1386 0.07 Uiso 1 1 calc R . .
H34F H 1.7588 -0.5472 -0.1595 0.07 Uiso 1 1 calc R . .
C34C C -0.1324(6) 1.4326(5) 0.6430(3) 0.0480(15) Uani 1 1 d . B .
H34Q H -0.0978 1.3608 0.6414 0.072 Uiso 1 1 calc R . .
H34W H -0.176 1.4357 0.6827 0.072 Uiso 1 1 calc R . .
H34O H -0.0751 1.4644 0.6389 0.072 Uiso 1 1 calc R . .
C34D C 1.2575(6) 0.1997(4) -0.1619(3) 0.0472(15) Uani 1 1 d . . .
H34R H 1.325 0.1479 -0.1728 0.071 Uiso 1 1 calc R . .
H34T H 1.2015 0.1668 -0.1414 0.071 Uiso 1 1 calc R . .
H34Y H 1.2736 0.2324 -0.1338 0.071 Uiso 1 1 calc R . .
C35A C 0.1586(5) 0.7873(4) 0.6091(3) 0.0400(13) Uani 1 1 d . . .
H35A H 0.0892 0.778 0.6034 0.048 Uiso 1 1 calc R . .
H35B H 0.1724 0.8424 0.5738 0.048 Uiso 1 1 calc R . .
C35B C 1.6178(5) -0.6043(4) -0.2486(3) 0.0414(14) Uani 1 1 d . . .
H35C H 1.5698 -0.5608 -0.2824 0.05 Uiso 1 1 calc R . .
H35D H 1.6872 -0.6448 -0.2676 0.05 Uiso 1 1 calc R . .
C35C C -0.2733(6) 1.5966(6) 0.5960(4) 0.0335(16) Uani 0.67 1 d PD B 1
H35E H -0.3215 1.5926 0.635 0.04 Uiso 0.67 1 calc PR B 1
H35F H -0.3212 1.6316 0.5613 0.04 Uiso 0.67 1 calc PR B 1
C36C C -0.1989(6) 1.6598(5) 0.5954(4) 0.0386(17) Uani 0.67 1 d PD B 1
H36P H -0.1372 1.6483 0.5631 0.046 Uiso 0.67 1 calc PR B 1
H36O H -0.1674 1.6375 0.6359 0.046 Uiso 0.67 1 calc PR B 1
C37C C -0.2662(9) 1.7746(5) 0.5825(4) 0.044(2) Uani 0.67 1 d PD B 1
H37A H -0.2872 1.7978 0.5394 0.053 Uiso 0.67 1 calc PR B 1
H37B H -0.3352 1.7827 0.61 0.053 Uiso 0.67 1 calc PR B 1
C35E C -0.2028(13) 1.6220(12) 0.5706(7) 0.0335(16) Uani 0.33 1 d PD B 2
H35Z H -0.1266 1.6229 0.5698 0.04 Uiso 0.33 1 calc PR B 2
H35V H -0.2322 1.6615 0.53 0.04 Uiso 0.33 1 calc PR B 2
C36E C -0.2775(14) 1.6644(9) 0.6237(7) 0.0386(17) Uani 0.33 1 d PD B 2
H36Z H -0.3434 1.6414 0.6326 0.046 Uiso 0.33 1 calc PR B 2
H36V H -0.2371 1.637 0.6615 0.046 Uiso 0.33 1 calc PR B 2
C37E C -0.314(2) 1.7824(10) 0.6068(9) 0.044(2) Uani 0.33 1 d PD B 2
H37X H -0.3641 1.8059 0.6415 0.053 Uiso 0.33 1 calc PR B 2
H37W H -0.3575 1.8079 0.5703 0.053 Uiso 0.33 1 calc PR B 2
C35D C 1.1961(5) 0.2300(5) -0.2674(3) 0.0419(14) Uani 1 1 d . . .
H35X H 1.1425 0.1929 -0.248 0.05 Uiso 1 1 calc R . .
H35J H 1.1628 0.2847 -0.3033 0.05 Uiso 1 1 calc R . .
C36A C 0.1434(7) 0.8215(4) 0.6688(3) 0.0509(17) Uani 1 1 d . . .
H36L H 0.1116 0.7755 0.7026 0.061 Uiso 1 1 calc R . .
H36K H 0.2166 0.8147 0.6801 0.061 Uiso 1 1 calc R . .
C36B C 1.5615(6) -0.6774(5) -0.2059(3) 0.0465(15) Uani 1 1 d . . .
H36X H 1.4879 -0.6376 -0.1905 0.056 Uiso 1 1 calc R . .
H36M H 1.6052 -0.7166 -0.1698 0.056 Uiso 1 1 calc R . .
C36D C 1.3000(6) 0.1557(5) -0.2908(3) 0.0447(14) Uani 1 1 d . . .
H36G H 1.3228 0.0923 -0.2573 0.054 Uiso 1 1 calc R . .
H36H H 1.36 0.1867 -0.3006 0.054 Uiso 1 1 calc R . .
C37A C 0.0688(5) 0.9316(4) 0.6634(3) 0.0388(13) Uani 1 1 d . . .
H37Y H 0.1018 0.9773 0.6301 0.047 Uiso 1 1 calc R . .
H37I H -0.0033 0.9384 0.6509 0.047 Uiso 1 1 calc R . .
C37B C 1.5481(6) -0.7521(5) -0.2376(4) 0.0533(16) Uani 1 1 d . . .
H37Z H 1.5139 -0.712 -0.2768 0.064 Uiso 1 1 calc R . .
H37U H 1.4956 -0.7858 -0.211 0.064 Uiso 1 1 calc R . .
C37D C 1.2860(5) 0.1272(4) -0.3478(3) 0.0371(13) Uani 1 1 d . . .
H37G H 1.2233 0.0995 -0.3385 0.045 Uiso 1 1 calc R . .
H37H H 1.2663 0.1904 -0.3817 0.045 Uiso 1 1 calc R . .
C38A C 0.0489(11) 0.9688(5) 0.7219(4) 0.112(4) Uani 1 1 d . . .
H38A H 0.1225 0.9755 0.7232 0.134 Uiso 1 1 calc R . .
C38B C 1.6526(6) -0.8355(5) -0.2522(3) 0.0498(16) Uani 1 1 d . . .
H38B H 1.7073 -0.8015 -0.2769 0.06 Uiso 1 1 calc R . .
C38C C -0.2125(6) 1.8401(5) 0.5906(3) 0.0524(17) Uani 1 1 d . . .
H38C H -0.1401 1.8235 0.5655 0.063 Uiso 1 1 calc R B 1
C38D C 1.3866(5) 0.0492(4) -0.3706(3) 0.0397(13) Uani 1 1 d . . .
H38D H 1.4501 0.0763 -0.3774 0.048 Uiso 1 1 calc R . .
C39A C 0.0369(11) 0.9131(7) 0.7766(4) 0.137(6) Uani 1 1 d . . .
H39A H 0.0273 0.9528 0.8069 0.205 Uiso 1 1 calc R . .
H39B H 0.1024 0.8524 0.7845 0.205 Uiso 1 1 calc R . .
H39C H -0.0283 0.8916 0.7803 0.205 Uiso 1 1 calc R . .
C39B C 1.7027(6) -0.9069(5) -0.1931(4) 0.070(2) Uani 1 1 d . . .
H39D H 1.7196 -0.8672 -0.1696 0.105 Uiso 1 1 calc R . .
H39E H 1.7708 -0.9588 -0.2035 0.105 Uiso 1 1 calc R . .
H39F H 1.6502 -0.9408 -0.168 0.105 Uiso 1 1 calc R . .
C39C C -0.1835(7) 1.8238(5) 0.6551(4) 0.069(2) Uani 1 1 d . B .
H39Q H -0.1376 1.8658 0.6541 0.103 Uiso 1 1 calc R . .
H39W H -0.1428 1.7513 0.6713 0.103 Uiso 1 1 calc R . .
H39N H -0.2513 1.8437 0.6817 0.103 Uiso 1 1 calc R . .
C39D C 1.4171(7) -0.0537(5) -0.3236(3) 0.064(2) Uani 1 1 d . . .
H39R H 1.4274 -0.044 -0.2842 0.096 Uiso 1 1 calc R . .
H39T H 1.4858 -0.0995 -0.3387 0.096 Uiso 1 1 calc R . .
H39Y H 1.3579 -0.0839 -0.3175 0.096 Uiso 1 1 calc R . .
C40A C -0.0235(8) 1.0841(5) 0.7076(3) 0.076(3) Uani 1 1 d . . .
H40A H -0.003 1.1188 0.6654 0.114 Uiso 1 1 calc R . .
H40B H -0.0113 1.1167 0.737 0.114 Uiso 1 1 calc R . .
H40C H -0.1015 1.0891 0.7114 0.114 Uiso 1 1 calc R . .
C40B C 1.6306(8) -0.8955(8) -0.2901(5) 0.107(4) Uani 1 1 d . . .
H40D H 1.5992 -0.8488 -0.3283 0.161 Uiso 1 1 calc R . .
H40E H 1.5785 -0.9309 -0.2664 0.161 Uiso 1 1 calc R . .
H40F H 1.6999 -0.9461 -0.3004 0.161 Uiso 1 1 calc R . .
C40C C -0.2705(6) 1.9530(5) 0.5630(3) 0.0590(18) Uani 1 1 d . B .
H40Q H -0.2238 1.9933 0.564 0.088 Uiso 1 1 calc R . .
H40W H -0.3409 1.9756 0.587 0.088 Uiso 1 1 calc R . .
H40U H -0.2841 1.9629 0.52 0.088 Uiso 1 1 calc R . .
C40D C 1.3697(6) 0.0373(5) -0.4329(3) 0.0518(16) Uani 1 1 d . . .
H40G H 1.3502 0.1046 -0.4625 0.078 Uiso 1 1 calc R . .
H40H H 1.3101 0.0077 -0.4274 0.078 Uiso 1 1 calc R . .
H40I H 1.438 -0.0081 -0.4486 0.078 Uiso 1 1 calc R . .
O41 O 1.3588(4) 0.2724(3) 0.0723(2) 0.0434(9) Uani 1 1 d . . .
H41 H 1.3478 0.3197 0.0896 0.065 Uiso 1 1 calc R . .
C42 C 1.3460(7) 0.3138(6) 0.0098(4) 0.066(2) Uani 1 1 d . . .
H42A H 1.3042 0.2781 -0.0031 0.08 Uiso 1 1 calc R . .
H42B H 1.2997 0.3865 0.004 0.08 Uiso 1 1 calc R . .
C43 C 1.4398(8) 0.3102(8) -0.0300(4) 0.106(3) Uani 1 1 d . . .
H43A H 1.4791 0.3503 -0.0193 0.127 Uiso 1 1 calc R . .
H43B H 1.4169 0.345 -0.0724 0.127 Uiso 1 1 calc R . .
C44 C 1.5221(8) 0.2031(7) -0.0308(4) 0.090(3) Uani 1 1 d . . .
H44A H 1.5873 0.2102 -0.0586 0.135 Uiso 1 1 calc R . .
H44B H 1.487 0.1644 -0.0453 0.135 Uiso 1 1 calc R . .
H44C H 1.5445 0.1665 0.0111 0.135 Uiso 1 1 calc R . .
O45 O 0.8205(5) 0.1172(4) 0.0638(2) 0.0635(13) Uani 1 1 d . . .
H45 H 0.7709 0.1737 0.0536 0.095 Uiso 1 1 calc R . .
C46 C 0.9032(6) 0.1039(5) 0.0125(3) 0.0537(17) Uani 1 1 d . . .
H46A H 0.9502 0.0312 0.0204 0.064 Uiso 1 1 calc R . .
H46B H 0.9508 0.1461 0.0097 0.064 Uiso 1 1 calc R . .
C47 C 0.8538(6) 0.1334(5) -0.0472(3) 0.0492(15) Uani 1 1 d . . .
H47A H 0.8062 0.206 -0.0549 0.059 Uiso 1 1 calc R . .
H47B H 0.8068 0.0907 -0.0446 0.059 Uiso 1 1 calc R . .
C48 C 0.9405(7) 0.1203(6) -0.1005(4) 0.067(2) Uani 1 1 d . . .
H48A H 0.9047 0.1389 -0.1388 0.1 Uiso 1 1 calc R . .
H48B H 0.9881 0.0487 -0.0929 0.1 Uiso 1 1 calc R . .
H48C H 0.9851 0.1649 -0.1044 0.1 Uiso 1 1 calc R . .
O49 O 0.1581(5) 0.6430(4) 0.3364(2) 0.0629(14) Uani 1 1 d . . .
H49 H 0.1777 0.5877 0.3256 0.094 Uiso 1 1 calc R . .
C50 C 0.0534(7) 0.6582(5) 0.3682(3) 0.0571(18) Uani 1 1 d . . .
H50A H 0.0519 0.5963 0.4016 0.069 Uiso 1 1 calc R . .
H50B H -0.0028 0.6722 0.3396 0.069 Uiso 1 1 calc R . .
C51 C 0.0290(7) 0.7502(5) 0.3957(3) 0.0599(18) Uani 1 1 d . . .
H51A H 0.0855 0.7346 0.4245 0.072 Uiso 1 1 calc R . .
H51B H 0.0345 0.8105 0.362 0.072 Uiso 1 1 calc R . .
C52 C -0.0833(8) 0.7763(7) 0.4297(4) 0.082(3) Uani 1 1 d . . .
H52A H -0.0943 0.8348 0.4467 0.123 Uiso 1 1 calc R . .
H52B H -0.089 0.7171 0.4634 0.123 Uiso 1 1 calc R . .
H52C H -0.1397 0.7942 0.4011 0.123 Uiso 1 1 calc R . .
O60 O 0.7041(6) -0.1505(4) 0.3261(3) 0.0769(17) Uani 1 1 d . . .
H60 H 0.7199 -0.2132 0.344 0.115 Uiso 1 1 calc R C 1
C61A C 0.579(5) -0.098(3) 0.3374(15) 0.088(7) Uani 0.5 1 d PD D 1
H61A H 0.5645 -0.0238 0.3173 0.106 Uiso 0.5 1 calc PR D 1
H61B H 0.5412 -0.1241 0.315 0.106 Uiso 0.5 1 calc PR D 1
C62A C 0.5234(16) -0.1059(10) 0.4026(9) 0.096(4) Uani 0.5 1 d PD D 1
H62A H 0.4425 -0.0808 0.3999 0.115 Uiso 0.5 1 calc PR D 1
H62B H 0.5417 -0.06 0.4213 0.115 Uiso 0.5 1 calc PR D 1
C63A C 0.555(3) -0.2145(15) 0.4459(15) 0.189(12) Uani 0.5 1 d PD D 1
H63A H 0.5203 -0.2116 0.4876 0.284 Uiso 0.5 1 calc PR D 1
H63B H 0.6354 -0.242 0.4473 0.284 Uiso 0.5 1 calc PR D 1
H63C H 0.5296 -0.2591 0.4305 0.284 Uiso 0.5 1 calc PR D 1
C61B C 0.582(5) -0.127(3) 0.3378(16) 0.088(7) Uani 0.5 1 d PD D 2
H61C H 0.5531 -0.1286 0.3007 0.106 Uiso 0.5 1 calc PR D 2
H61D H 0.5501 -0.0553 0.3422 0.106 Uiso 0.5 1 calc PR D 2
C62B C 0.5385(14) -0.1953(12) 0.3937(9) 0.096(4) Uani 0.5 1 d PD D 2
H62C H 0.5781 -0.2694 0.3986 0.115 Uiso 0.5 1 calc PR D 2
H62D H 0.4576 -0.1808 0.3969 0.115 Uiso 0.5 1 calc PR D 2
C63B C 0.577(3) -0.146(2) 0.4342(16) 0.189(12) Uani 0.5 1 d PD D 2
H63D H 0.5635 -0.179 0.4779 0.284 Uiso 0.5 1 calc PR D 2
H63E H 0.5358 -0.0728 0.4261 0.284 Uiso 0.5 1 calc PR D 2
H63F H 0.6559 -0.1557 0.4244 0.284 Uiso 0.5 1 calc PR D 2
H7A H 1.037(13) -0.055(11) 0.142(7) 0.227 Uiso 1 1 d . . .
H7B H 0.854(11) 0.246(8) 0.177(7) 0.227 Uiso 1 1 d D . .
H7C H 0.594(9) 0.729(10) 0.160(7) 0.227 Uiso 1 1 d D . .
H7D H 0.380(9) 1.035(10) 0.210(7) 0.227 Uiso 1 1 d D . .



#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1A N1A 1.241(6) . ?
O1B N1B 1.239(6) . ?
O1C N1C 1.240(6) . ?
O1D N1D 1.236(6) . ?
O2A N1A 1.226(6) . ?
O2B N1B 1.231(6) . ?
O2C N1C 1.230(6) . ?
O2D N1D 1.234(6) . ?
O12A C11A 1.204(6) . ?
O12B C11B 1.221(6) . ?
O12C C11C 1.210(6) . ?
O12D C11D 1.238(6) . ?
O13A C11A 1.365(6) . ?
O13A C14A 1.461(5) . ?
O13B C11B 1.353(6) . ?
O13B C14B 1.459(5) . ?
O13C C11C 1.353(6) . ?
O13C C14C 1.460(6) . ?
O13D C11D 1.349(6) . ?
O13D C14D 1.449(6) . ?
N1A C1A 1.441(6) . ?
N1B C1B 1.434(6) . ?
N1C C1C 1.445(7) . ?
N1D C1D 1.435(6) . ?
N7A C4A 1.351(6) . ?
N7A C8A 1.448(7) . ?
N7A H7A 0.84(15) . ?
N7B C4B 1.367(6) . ?
N7B C8B 1.449(7) . ?
N7B H7B 1.00(2) . ?
N7C C4C 1.368(6) . ?
N7C C8C 1.457(6) . ?
N7C H7C 1.00(2) . ?
N7D C4D 1.360(6) . ?
N7D C8D 1.455(7) . ?
N7D H7D 1.00(2) . ?
N10A C11A 1.350(6) . ?
N10A C9A 1.453(6) . ?
N10A H10A 0.88 . ?
N10B C11B 1.338(6) . ?
N10B C9B 1.457(6) . ?
N10B H10B 0.88 . ?
N10C C11C 1.345(7) . ?
N10C C9C 1.456(6) . ?
N10C H10C 0.88 . ?
N10D C11D 1.331(6) . ?
N10D C9D 1.456(7) . ?
N10D H10D 0.88 . ?
C1A C6A 1.389(7) . ?
C1A C2A 1.392(7) . ?
C1B C2B 1.375(7) . ?
C1B C6B 1.393(7) . ?
C1C C2C 1.379(8) . ?
C1C C6C 1.386(7) . ?
C1D C6D 1.381(7) . ?
C1D C2D 1.397(7) . ?
C2A C3A 1.376(7) . ?
C2A H2A 0.95 . ?
C2B C3B 1.387(7) . ?
C2B H2B 0.95 . ?
C2C C3C 1.381(7) . ?
C2C H2C 0.95 . ?
C2D C3D 1.368(7) . ?
C2D H2D 0.95 . ?
C3A C4A 1.409(7) . ?
C3A H3A 0.95 . ?
C3B C4B 1.405(7) . ?
C3B H3B 0.95 . ?
C3C C4C 1.412(7) . ?
C3C H3C 0.95 . ?
C3D C4D 1.402(7) . ?
C3D H3D 0.95 . ?
C4A C5A 1.421(7) . ?
C4B C5B 1.411(7) . ?
C4C C5C 1.410(7) . ?
C4D C5D 1.411(7) . ?
C5A C6A 1.359(7) . ?
C5A H5A 0.95 . ?
C5B C6B 1.370(7) . ?
C5B H5B 0.95 . ?
C5C C6C 1.356(7) . ?
C5C H5C 0.95 . ?
C5D C6D 1.374(7) . ?
C5D H5D 0.95 . ?
C6A H6A 0.95 . ?
C6B H6B 0.95 . ?
C6C H6C 0.95 . ?
C6D H6D 0.95 . ?
C8A C9A 1.515(7) . ?
C8A H8A1 0.99 . ?
C8A H8A2 0.99 . ?
C8B C9B 1.524(7) . ?
C8B H8B1 0.99 . ?
C8B H8B2 0.99 . ?
C8C C9C 1.532(7) . ?
C8C H8C1 0.99 . ?
C8C H8C2 0.99 . ?
C8D C9D 1.515(8) . ?
C8D H8D1 0.99 . ?
C8D H8D2 0.99 . ?
C9A H9A1 0.99 . ?
C9A H9A2 0.99 . ?
C9B H9B1 0.99 . ?
C9B H9B2 0.99 . ?
C9C H9C1 0.99 . ?
C9C H9C2 0.99 . ?
C9D H9D1 0.99 . ?
C9D H9D2 0.99 . ?
C14A C15A 1.509(7) . ?
C14A C19A 1.524(7) . ?
C14A H14A 1 . ?
C14B C15B 1.502(7) . ?
C14B C19B 1.513(7) . ?
C14B H14B 1 . ?
C14C C15C 1.501(8) . ?
C14C C19C 1.513(8) . ?
C14C H14C 1 . ?
C14D C19D 1.507(7) . ?
C14D C15D 1.507(7) . ?
C14D H14D 1 . ?
C15A C16A 1.526(6) . ?
C15A H15A 0.99 . ?
C15A H15B 0.99 . ?
C15B C16B 1.539(6) . ?
C15B H15C 0.99 . ?
C15B H15D 0.99 . ?
C15C C16C 1.540(7) . ?
C15C H15X 0.99 . ?
C15C H15T 0.99 . ?
C15D C16D 1.523(7) . ?
C15D H15W 0.99 . ?
C15D H15Z 0.99 . ?
C16A C17A 1.550(7) . ?
C16A H16A 0.99 . ?
C16A H16B 0.99 . ?
C16B C17B 1.540(7) . ?
C16B H16C 0.99 . ?
C16B H16D 0.99 . ?
C16C C17C 1.541(7) . ?
C16C H16Y 0.99 . ?
C16C H16T 0.99 . ?
C16D C17D 1.543(7) . ?
C16D H16R 0.99 . ?
C16D H16E 0.99 . ?
C17A C18A 1.530(7) . ?
C17A C20A 1.543(7) . ?
C17A C24A 1.550(6) . ?
C17B C18B 1.529(7) . ?
C17B C20B 1.541(7) . ?
C17B C24B 1.558(6) . ?
C17C C18C 1.529(7) . ?
C17C C20C 1.552(7) . ?
C17C C24C 1.552(7) . ?
C17D C20D 1.529(7) . ?
C17D C18D 1.533(7) . ?
C17D C24D 1.566(6) . ?
C18A C21A 1.320(7) . ?
C18A C19A 1.531(6) . ?
C18B C21B 1.318(7) . ?
C18B C19B 1.512(6) . ?
C18C C21C 1.334(7) . ?
C18C C19C 1.519(7) . ?
C18D C21D 1.315(7) . ?
C18D C19D 1.514(7) . ?
C19A H19A 0.99 . ?
C19A H19B 0.99 . ?
C19B H19C 0.99 . ?
C19B H19D 0.99 . ?
C19C H19P 0.99 . ?
C19C H19O 0.99 . ?
C19D H19U 0.99 . ?
C19D H19Y 0.99 . ?
C20A H20A 0.98 . ?
C20A H20B 0.98 . ?
C20A H20C 0.98 . ?
C20B H20D 0.98 . ?
C20B H20E 0.98 . ?
C20B H20F 0.98 . ?
C20C H20Q 0.98 . ?
C20C H20W 0.98 . ?
C20C H20Z 0.98 . ?
C20D H20X 0.98 . ?
C20D H20H 0.98 . ?
C20D H20I 0.98 . ?
C21A C22A 1.501(7) . ?
C21A H21A 0.95 . ?
C21B C22B 1.498(7) . ?
C21B H21B 0.95 . ?
C21C C22C 1.501(7) . ?
C21C H21C 0.95 . ?
C21D C22D 1.504(7) . ?
C21D H21D 0.95 . ?
C22A C23A 1.515(7) . ?
C22A H22A 0.99 . ?
C22A H22B 0.99 . ?
C22B C23B 1.522(7) . ?
C22B H22C 0.99 . ?
C22B H22D 0.99 . ?
C22C C23C 1.534(6) . ?
C22C H22Q 0.99 . ?
C22C H22W 0.99 . ?
C22D C23D 1.530(7) . ?
C22D H22E 0.99 . ?
C22D H22R 0.99 . ?
C23A C28A 1.525(7) . ?
C23A C24A 1.538(7) . ?
C23A H23A 1 . ?
C23B C28B 1.516(6) . ?
C23B C24B 1.540(7) . ?
C23B H23B 1 . ?
C23C C28C 1.519(6) . ?
C23C C24C 1.539(7) . ?
C23C H23C 1 . ?
C23D C28D 1.520(6) . ?
C23D C24D 1.541(6) . ?
C23D H23D 1 . ?
C24A C25A 1.534(7) . ?
C24A H24A 1 . ?
C24B C25B 1.531(7) . ?
C24B H24B 1 . ?
C24C C25C 1.538(7) . ?
C24C H24C 1 . ?
C24D C25D 1.542(7) . ?
C24D H24D 1 . ?
C25A C26A 1.529(7) . ?
C25A H25A 0.99 . ?
C25A H25B 0.99 . ?
C25B C26B 1.540(7) . ?
C25B H25C 0.99 . ?
C25B H25D 0.99 . ?
C25C C26C 1.541(7) . ?
C25C H25Q 0.99 . ?
C25C H25W 0.99 . ?
C25D C26D 1.537(7) . ?
C25D H25E 0.99 . ?
C25D H25R 0.99 . ?
C26A C27A 1.514(7) . ?
C26A H26A 0.99 . ?
C26A H26B 0.99 . ?
C26B C27B 1.524(7) . ?
C26B H26C 0.99 . ?
C26B H26D 0.99 . ?
C26C C27C 1.529(7) . ?
C26C H26Q 0.99 . ?
C26C H26W 0.99 . ?
C26D C27D 1.530(7) . ?
C26D H26E 0.99 . ?
C26D H26R 0.99 . ?
C27A C32A 1.537(7) . ?
C27A C28A 1.544(7) . ?
C27A C31A 1.563(7) . ?
C27B C28B 1.540(7) . ?
C27B C31B 1.556(6) . ?
C27B C32B 1.559(6) . ?
C27C C32C 1.530(7) . ?
C27C C28C 1.545(7) . ?
C27C C31C 1.550(7) . ?
C27D C32D 1.534(7) . ?
C27D C28D 1.537(7) . ?
C27D C31D 1.554(7) . ?
C28A C29A 1.532(7) . ?
C28A H28A 1 . ?
C28B C29B 1.529(7) . ?
C28B H28B 1 . ?
C28C C29C 1.529(7) . ?
C28C H28C 1 . ?
C28D C29D 1.525(7) . ?
C28D H28D 1 . ?
C29A C30A 1.557(7) . ?
C29A H29A 0.99 . ?
C29A H29B 0.99 . ?
C29B C30B 1.551(7) . ?
C29B H29C 0.99 . ?
C29B H29D 0.99 . ?
C29C C30C 1.538(7) . ?
C29C H29Q 0.99 . ?
C29C H29W 0.99 . ?
C29D C30D 1.545(7) . ?
C29D H29E 0.99 . ?
C29D H29R 0.99 . ?
C30A C31A 1.546(8) . ?
C30A H30A 0.99 . ?
C30A H30B 0.99 . ?
C30B C31B 1.550(8) . ?
C30B H30C 0.99 . ?
C30B H30D 0.99 . ?
C30C C31C 1.562(7) . ?
C30C H30Q 0.99 . ?
C30C H30W 0.99 . ?
C30D C31D 1.552(7) . ?
C30D H30R 0.99 . ?
C30D H30T 0.99 . ?
C31A C33A 1.548(7) . ?
C31A H31A 1 . ?
C31B C33B 1.537(7) . ?
C31B H31B 1 . ?
C31C C33C 1.539(9) . ?
C31C H31C 1 . ?
C31D C33D 1.537(7) . ?
C31D H31D 1 . ?
C32A H32A 0.98 . ?
C32A H32B 0.98 . ?
C32A H32C 0.98 . ?
C32B H32D 0.98 . ?
C32B H32E 0.98 . ?
C32B H32F 0.98 . ?
C32C H32Q 0.98 . ?
C32C H32W 0.98 . ?
C32C H32Z 0.98 . ?
C32D H32R 0.98 . ?
C32D H32T 0.98 . ?
C32D H32Y 0.98 . ?
C33A C34A 1.526(8) . ?
C33A C35A 1.528(7) . ?
C33A H33A 1 . ?
C33B C34B 1.529(8) . ?
C33B C35B 1.546(7) . ?
C33B H33B 1 . ?
C33C C35C 1.502(9) . ?
C33C C34C 1.527(8) . ?
C33C C35E 1.841(18) . ?
C33C H33C 1 . ?
C33D C34D 1.528(7) . ?
C33D C35D 1.543(7) . ?
C33D H33D 1 . ?
C34A H34A 0.98 . ?
C34A H34B 0.98 . ?
C34A H34C 0.98 . ?
C34B H34D 0.98 . ?
C34B H34E 0.98 . ?
C34B H34F 0.98 . ?
C34C H34Q 0.98 . ?
C34C H34W 0.98 . ?
C34C H34O 0.98 . ?
C34D H34R 0.98 . ?
C34D H34T 0.98 . ?
C34D H34Y 0.98 . ?
C35A C36A 1.532(7) . ?
C35A H35A 0.99 . ?
C35A H35B 0.99 . ?
C35B C36B 1.508(8) . ?
C35B H35C 0.99 . ?
C35B H35D 0.99 . ?
C35C C36C 1.537(5) . ?
C35C H35E 0.99 . ?
C35C H35F 0.99 . ?
C36C C37C 1.541(5) . ?
C36C H36P 0.99 . ?
C36C H36O 0.99 . ?
C37C C38C 1.417(12) . ?
C37C H37A 0.99 . ?
C37C H37B 0.99 . ?
C35E C36E 1.540(5) . ?
C35E H35Z 0.99 . ?
C35E H35V 0.99 . ?
C36E C37E 1.540(5) . ?
C36E H36Z 0.99 . ?
C36E H36V 0.99 . ?
C37E C38C 1.72(2) . ?
C37E H37X 0.99 . ?
C37E H37W 0.99 . ?
C35D C36D 1.521(8) . ?
C35D H35X 0.99 . ?
C35D H35J 0.99 . ?
C36A C37A 1.522(7) . ?
C36A H36L 0.99 . ?
C36A H36K 0.99 . ?
C36B C37B 1.525(8) . ?
C36B H36X 0.99 . ?
C36B H36M 0.99 . ?
C36D C37D 1.522(7) . ?
C36D H36G 0.99 . ?
C36D H36H 0.99 . ?
C37A C38A 1.519(9) . ?
C37A H37Y 0.99 . ?
C37A H37I 0.99 . ?
C37B C38B 1.525(9) . ?
C37B H37Z 0.99 . ?
C37B H37U 0.99 . ?
C37D C38D 1.520(7) . ?
C37D H37G 0.99 . ?
C37D H37H 0.99 . ?
C38A C39A 1.283(11) . ?
C38A C40A 1.562(9) . ?
C38A H38A 1 . ?
C38B C40B 1.501(9) . ?
C38B C39B 1.521(10) . ?
C38B H38B 1 . ?
C38C C39C 1.505(9) . ?
C38C C40C 1.520(8) . ?
C38C H38C 1 . ?
C38D C39D 1.517(8) . ?
C38D C40D 1.532(8) . ?
C38D H38D 1 . ?
C39A H39A 0.98 . ?
C39A H39B 0.98 . ?
C39A H39C 0.98 . ?
C39B H39D 0.98 . ?
C39B H39E 0.98 . ?
C39B H39F 0.98 . ?
C39C H39Q 0.98 . ?
C39C H39W 0.98 . ?
C39C H39N 0.98 . ?
C39D H39R 0.98 . ?
C39D H39T 0.98 . ?
C39D H39Y 0.98 . ?
C40A H40A 0.98 . ?
C40A H40B 0.98 . ?
C40A H40C 0.98 . ?
C40B H40D 0.98 . ?
C40B H40E 0.98 . ?
C40B H40F 0.98 . ?
C40C H40Q 0.98 . ?
C40C H40W 0.98 . ?
C40C H40U 0.98 . ?
C40D H40G 0.98 . ?
C40D H40H 0.98 . ?
C40D H40I 0.98 . ?
O41 C42 1.384(8) . ?
O41 H41 0.84 . ?
C42 C43 1.379(11) . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C43 C44 1.540(12) . ?
C43 H43A 0.99 . ?
C43 H43B 0.99 . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
O45 C46 1.446(8) . ?
O45 H45 0.84 . ?
C46 C47 1.484(9) . ?
C46 H46A 0.99 . ?
C46 H46B 0.99 . ?
C47 C48 1.508(9) . ?
C47 H47A 0.99 . ?
C47 H47B 0.99 . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
O49 C50 1.399(8) . ?
O49 H49 0.84 . ?
C50 C51 1.534(9) . ?
C50 H50A 0.99 . ?
C50 H50B 0.99 . ?
C51 C52 1.501(10) . ?
C51 H51A 0.99 . ?
C51 H51B 0.99 . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
O60 C61B 1.49(6) . ?
O60 C61A 1.54(6) . ?
O60 H60 0.84 . ?
C61A C62A 1.5201(11) . ?
C61A H61A 0.99 . ?
C61A H61B 0.99 . ?
C62A C63A 1.5397(11) . ?
C62A H62A 0.99 . ?
C62A H62B 0.99 . ?
C63A H63A 0.98 . ?
C63A H63B 0.98 . ?
C63A H63C 0.98 . ?
C61B C62B 1.5201(11) . ?
C61B H61C 0.99 . ?
C61B H61D 0.99 . ?
C62B C63B 1.5398(11) . ?
C62B H62C 0.99 . ?
C62B H62D 0.99 . ?
C63B H63D 0.98 . ?
C63B H63E 0.98 . ?
C63B H63F 0.98 . ?

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
C11A O13A C14A 115.2(4) . . ?
C11B O13B C14B 116.6(4) . . ?
C11C O13C C14C 117.0(4) . . ?
C11D O13D C14D 116.7(4) . . ?
O2A N1A O1A 122.3(4) . . ?
O2A N1A C1A 119.5(4) . . ?
O1A N1A C1A 118.2(5) . . ?
O2B N1B O1B 121.3(4) . . ?
O2B N1B C1B 119.5(4) . . ?
O1B N1B C1B 119.1(5) . . ?
O2C N1C O1C 122.7(5) . . ?
O2C N1C C1C 119.3(5) . . ?
O1C N1C C1C 118.0(5) . . ?
O2D N1D O1D 121.2(5) . . ?
O2D N1D C1D 120.1(5) . . ?
O1D N1D C1D 118.7(5) . . ?
C4A N7A C8A 123.1(4) . . ?
C4A N7A H7A 118(10) . . ?
C8A N7A H7A 117(10) . . ?
C4B N7B C8B 124.2(4) . . ?
C4B N7B H7B 125(8) . . ?
C8B N7B H7B 111(8) . . ?
C4C N7C C8C 124.5(4) . . ?
C4C N7C H7C 112(8) . . ?
C8C N7C H7C 120(8) . . ?
C4D N7D C8D 124.0(4) . . ?
C4D N7D H7D 111(8) . . ?
C8D N7D H7D 124(8) . . ?
C11A N10A C9A 118.1(4) . . ?
C11A N10A H10A 121 . . ?
C9A N10A H10A 121 . . ?
C11B N10B C9B 120.9(4) . . ?
C11B N10B H10B 119.6 . . ?
C9B N10B H10B 119.6 . . ?
C11C N10C C9C 119.7(4) . . ?
C11C N10C H10C 120.1 . . ?
C9C N10C H10C 120.1 . . ?
C11D N10D C9D 121.1(5) . . ?
C11D N10D H10D 119.4 . . ?
C9D N10D H10D 119.4 . . ?
C6A C1A C2A 120.8(5) . . ?
C6A C1A N1A 120.0(5) . . ?
C2A C1A N1A 119.2(4) . . ?
C2B C1B C6B 120.8(5) . . ?
C2B C1B N1B 119.4(5) . . ?
C6B C1B N1B 119.8(5) . . ?
C2C C1C C6C 120.9(5) . . ?
C2C C1C N1C 120.1(5) . . ?
C6C C1C N1C 118.9(5) . . ?
C6D C1D C2D 120.9(4) . . ?
C6D C1D N1D 119.7(5) . . ?
C2D C1D N1D 119.3(5) . . ?
C3A C2A C1A 119.9(4) . . ?
C3A C2A H2A 120 . . ?
C1A C2A H2A 120 . . ?
C1B C2B C3B 120.2(5) . . ?
C1B C2B H2B 119.9 . . ?
C3B C2B H2B 119.9 . . ?
C1C C2C C3C 120.4(5) . . ?
C1C C2C H2C 119.8 . . ?
C3C C2C H2C 119.8 . . ?
C3D C2D C1D 120.0(5) . . ?
C3D C2D H2D 120 . . ?
C1D C2D H2D 120 . . ?
C2A C3A C4A 120.3(5) . . ?
C2A C3A H3A 119.9 . . ?
C4A C3A H3A 119.9 . . ?
C2B C3B C4B 120.1(5) . . ?
C2B C3B H3B 119.9 . . ?
C4B C3B H3B 119.9 . . ?
C2C C3C C4C 119.3(5) . . ?
C2C C3C H3C 120.4 . . ?
C4C C3C H3C 120.4 . . ?
C2D C3D C4D 120.2(5) . . ?
C2D C3D H3D 119.9 . . ?
C4D C3D H3D 119.9 . . ?
N7A C4A C3A 122.8(5) . . ?
N7A C4A C5A 119.0(4) . . ?
C3A C4A C5A 118.2(4) . . ?
N7B C4B C3B 123.2(5) . . ?
N7B C4B C5B 118.4(4) . . ?
C3B C4B C5B 118.4(4) . . ?
N7C C4C C5C 118.6(4) . . ?
N7C C4C C3C 122.9(5) . . ?
C5C C4C C3C 118.4(4) . . ?
N7D C4D C3D 123.0(5) . . ?
N7D C4D C5D 118.2(5) . . ?
C3D C4D C5D 118.7(4) . . ?
C6A C5A C4A 121.1(4) . . ?
C6A C5A H5A 119.4 . . ?
C4A C5A H5A 119.4 . . ?
C6B C5B C4B 121.0(5) . . ?
C6B C5B H5B 119.5 . . ?
C4B C5B H5B 119.5 . . ?
C6C C5C C4C 121.5(5) . . ?
C6C C5C H5C 119.3 . . ?
C4C C5C H5C 119.3 . . ?
C6D C5D C4D 120.9(5) . . ?
C6D C5D H5D 119.6 . . ?
C4D C5D H5D 119.6 . . ?
C5A C6A C1A 119.7(5) . . ?
C5A C6A H6A 120.2 . . ?
C1A C6A H6A 120.2 . . ?
C5B C6B C1B 119.5(5) . . ?
C5B C6B H6B 120.3 . . ?
C1B C6B H6B 120.3 . . ?
C5C C6C C1C 119.3(5) . . ?
C5C C6C H6C 120.3 . . ?
C1C C6C H6C 120.3 . . ?
C5D C6D C1D 119.1(5) . . ?
C5D C6D H6D 120.4 . . ?
C1D C6D H6D 120.4 . . ?
N7A C8A C9A 108.2(4) . . ?
N7A C8A H8A1 110 . . ?
C9A C8A H8A1 110 . . ?
N7A C8A H8A2 110 . . ?
C9A C8A H8A2 110 . . ?
H8A1 C8A H8A2 108.4 . . ?
N7B C8B C9B 112.4(4) . . ?
N7B C8B H8B1 109.1 . . ?
C9B C8B H8B1 109.1 . . ?
N7B C8B H8B2 109.1 . . ?
C9B C8B H8B2 109.1 . . ?
H8B1 C8B H8B2 107.9 . . ?
N7C C8C C9C 114.4(4) . . ?
N7C C8C H8C1 108.6 . . ?
C9C C8C H8C1 108.6 . . ?
N7C C8C H8C2 108.6 . . ?
C9C C8C H8C2 108.6 . . ?
H8C1 C8C H8C2 107.6 . . ?
N7D C8D C9D 113.4(5) . . ?
N7D C8D H8D1 108.9 . . ?
C9D C8D H8D1 108.9 . . ?
N7D C8D H8D2 108.9 . . ?
C9D C8D H8D2 108.9 . . ?
H8D1 C8D H8D2 107.7 . . ?
N10A C9A C8A 110.5(4) . . ?
N10A C9A H9A1 109.5 . . ?
C8A C9A H9A1 109.5 . . ?
N10A C9A H9A2 109.5 . . ?
C8A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 108.1 . . ?
N10B C9B C8B 113.5(4) . . ?
N10B C9B H9B1 108.9 . . ?
C8B C9B H9B1 108.9 . . ?
N10B C9B H9B2 108.9 . . ?
C8B C9B H9B2 108.9 . . ?
H9B1 C9B H9B2 107.7 . . ?
N10C C9C C8C 110.0(4) . . ?
N10C C9C H9C1 109.7 . . ?
C8C C9C H9C1 109.7 . . ?
N10C C9C H9C2 109.7 . . ?
C8C C9C H9C2 109.7 . . ?
H9C1 C9C H9C2 108.2 . . ?
N10D C9D C8D 110.5(4) . . ?
N10D C9D H9D1 109.5 . . ?
C8D C9D H9D1 109.5 . . ?
N10D C9D H9D2 109.5 . . ?
C8D C9D H9D2 109.5 . . ?
H9D1 C9D H9D2 108.1 . . ?
O12A C11A N10A 124.9(5) . . ?
O12A C11A O13A 124.5(4) . . ?
N10A C11A O13A 110.6(4) . . ?
O12B C11B N10B 124.3(5) . . ?
O12B C11B O13B 124.4(4) . . ?
N10B C11B O13B 111.2(4) . . ?
O12C C11C N10C 125.6(5) . . ?
O12C C11C O13C 123.9(5) . . ?
N10C C11C O13C 110.5(4) . . ?
O12D C11D N10D 125.4(5) . . ?
O12D C11D O13D 123.9(5) . . ?
N10D C11D O13D 110.7(4) . . ?
O13A C14A C15A 110.6(4) . . ?
O13A C14A C19A 105.7(4) . . ?
C15A C14A C19A 111.1(4) . . ?
O13A C14A H14A 109.8 . . ?
C15A C14A H14A 109.8 . . ?
C19A C14A H14A 109.8 . . ?
O13B C14B C15B 107.3(4) . . ?
O13B C14B C19B 109.9(4) . . ?
C15B C14B C19B 111.4(4) . . ?
O13B C14B H14B 109.4 . . ?
C15B C14B H14B 109.4 . . ?
C19B C14B H14B 109.4 . . ?
O13C C14C C15C 108.3(4) . . ?
O13C C14C C19C 108.3(5) . . ?
C15C C14C C19C 111.8(4) . . ?
O13C C14C H14C 109.5 . . ?
C15C C14C H14C 109.5 . . ?
C19C C14C H14C 109.5 . . ?
O13D C14D C19D 106.9(4) . . ?
O13D C14D C15D 110.9(4) . . ?
C19D C14D C15D 110.9(4) . . ?
O13D C14D H14D 109.4 . . ?
C19D C14D H14D 109.4 . . ?
C15D C14D H14D 109.4 . . ?
C14A C15A C16A 109.0(4) . . ?
C14A C15A H15A 109.9 . . ?
C16A C15A H15A 109.9 . . ?
C14A C15A H15B 109.9 . . ?
C16A C15A H15B 109.9 . . ?
H15A C15A H15B 108.3 . . ?
C14B C15B C16B 108.7(4) . . ?
C14B C15B H15C 110 . . ?
C16B C15B H15C 110 . . ?
C14B C15B H15D 110 . . ?
C16B C15B H15D 110 . . ?
H15C C15B H15D 108.3 . . ?
C14C C15C C16C 108.3(4) . . ?
C14C C15C H15X 110 . . ?
C16C C15C H15X 110 . . ?
C14C C15C H15T 110 . . ?
C16C C15C H15T 110 . . ?
H15X C15C H15T 108.4 . . ?
C14D C15D C16D 110.3(4) . . ?
C14D C15D H15W 109.6 . . ?
C16D C15D H15W 109.6 . . ?
C14D C15D H15Z 109.6 . . ?
C16D C15D H15Z 109.6 . . ?
H15W C15D H15Z 108.1 . . ?
C15A C16A C17A 113.8(4) . . ?
C15A C16A H16A 108.8 . . ?
C17A C16A H16A 108.8 . . ?
C15A C16A H16B 108.8 . . ?
C17A C16A H16B 108.8 . . ?
H16A C16A H16B 107.7 . . ?
C15B C16B C17B 115.1(4) . . ?
C15B C16B H16C 108.5 . . ?
C17B C16B H16C 108.5 . . ?
C15B C16B H16D 108.5 . . ?
C17B C16B H16D 108.5 . . ?
H16C C16B H16D 107.5 . . ?
C15C C16C C17C 114.6(4) . . ?
C15C C16C H16Y 108.6 . . ?
C17C C16C H16Y 108.6 . . ?
C15C C16C H16T 108.6 . . ?
C17C C16C H16T 108.6 . . ?
H16Y C16C H16T 107.6 . . ?
C15D C16D C17D 114.5(4) . . ?
C15D C16D H16R 108.6 . . ?
C17D C16D H16R 108.6 . . ?
C15D C16D H16E 108.6 . . ?
C17D C16D H16E 108.6 . . ?
H16R C16D H16E 107.6 . . ?
C18A C17A C20A 108.6(4) . . ?
C18A C17A C16A 109.0(4) . . ?
C20A C17A C16A 109.0(4) . . ?
C18A C17A C24A 109.7(4) . . ?
C20A C17A C24A 111.6(4) . . ?
C16A C17A C24A 108.9(4) . . ?
C18B C17B C16B 108.3(4) . . ?
C18B C17B C20B 108.8(4) . . ?
C16B C17B C20B 109.2(4) . . ?
C18B C17B C24B 110.0(4) . . ?
C16B C17B C24B 108.7(4) . . ?
C20B C17B C24B 111.7(4) . . ?
C18C C17C C16C 107.7(4) . . ?
C18C C17C C20C 108.7(4) . . ?
C16C C17C C20C 108.8(4) . . ?
C18C C17C C24C 109.8(4) . . ?
C16C C17C C24C 110.1(4) . . ?
C20C C17C C24C 111.6(4) . . ?
C20D C17D C18D 108.6(4) . . ?
C20D C17D C16D 109.2(4) . . ?
C18D C17D C16D 108.8(4) . . ?
C20D C17D C24D 112.3(4) . . ?
C18D C17D C24D 109.2(4) . . ?
C16D C17D C24D 108.6(4) . . ?
C21A C18A C17A 122.7(4) . . ?
C21A C18A C19A 121.1(4) . . ?
C17A C18A C19A 116.2(4) . . ?
C21B C18B C19B 121.0(5) . . ?
C21B C18B C17B 122.5(4) . . ?
C19B C18B C17B 116.4(4) . . ?
C21C C18C C19C 120.2(5) . . ?
C21C C18C C17C 123.3(4) . . ?
C19C C18C C17C 116.5(4) . . ?
C21D C18D C19D 121.0(5) . . ?
C21D C18D C17D 123.1(4) . . ?
C19D C18D C17D 115.9(4) . . ?
C14A C19A C18A 111.9(4) . . ?
C14A C19A H19A 109.2 . . ?
C18A C19A H19A 109.2 . . ?
C14A C19A H19B 109.2 . . ?
C18A C19A H19B 109.2 . . ?
H19A C19A H19B 107.9 . . ?
C18B C19B C14B 111.9(4) . . ?
C18B C19B H19C 109.2 . . ?
C14B C19B H19C 109.2 . . ?
C18B C19B H19D 109.2 . . ?
C14B C19B H19D 109.2 . . ?
H19C C19B H19D 107.9 . . ?
C14C C19C C18C 112.2(5) . . ?
C14C C19C H19P 109.2 . . ?
C18C C19C H19P 109.2 . . ?
C14C C19C H19O 109.2 . . ?
C18C C19C H19O 109.2 . . ?
H19P C19C H19O 107.9 . . ?
C14D C19D C18D 110.8(4) . . ?
C14D C19D H19U 109.5 . . ?
C18D C19D H19U 109.5 . . ?
C14D C19D H19Y 109.5 . . ?
C18D C19D H19Y 109.5 . . ?
H19U C19D H19Y 108.1 . . ?
C17A C20A H20A 109.5 . . ?
C17A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C17A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C17B C20B H20D 109.5 . . ?
C17B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C17B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C17C C20C H20Q 109.5 . . ?
C17C C20C H20W 109.5 . . ?
H20Q C20C H20W 109.5 . . ?
C17C C20C H20Z 109.5 . . ?
H20Q C20C H20Z 109.5 . . ?
H20W C20C H20Z 109.5 . . ?
C17D C20D H20X 109.5 . . ?
C17D C20D H20H 109.5 . . ?
H20X C20D H20H 109.5 . . ?
C17D C20D H20I 109.5 . . ?
H20X C20D H20I 109.5 . . ?
H20H C20D H20I 109.5 . . ?
C18A C21A C22A 124.4(4) . . ?
C18A C21A H21A 117.8 . . ?
C22A C21A H21A 117.8 . . ?
C18B C21B C22B 125.4(5) . . ?
C18B C21B H21B 117.3 . . ?
C22B C21B H21B 117.3 . . ?
C18C C21C C22C 124.6(5) . . ?
C18C C21C H21C 117.7 . . ?
C22C C21C H21C 117.7 . . ?
C18D C21D C22D 125.5(5) . . ?
C18D C21D H21D 117.3 . . ?
C22D C21D H21D 117.3 . . ?
C21A C22A C23A 113.5(4) . . ?
C21A C22A H22A 108.9 . . ?
C23A C22A H22A 108.9 . . ?
C21A C22A H22B 108.9 . . ?
C23A C22A H22B 108.9 . . ?
H22A C22A H22B 107.7 . . ?
C21B C22B C23B 113.4(4) . . ?
C21B C22B H22C 108.9 . . ?
C23B C22B H22C 108.9 . . ?
C21B C22B H22D 108.9 . . ?
C23B C22B H22D 108.9 . . ?
H22C C22B H22D 107.7 . . ?
C21C C22C C23C 111.1(4) . . ?
C21C C22C H22Q 109.4 . . ?
C23C C22C H22Q 109.4 . . ?
C21C C22C H22W 109.4 . . ?
C23C C22C H22W 109.4 . . ?
H22Q C22C H22W 108 . . ?
C21D C22D C23D 111.5(4) . . ?
C21D C22D H22E 109.3 . . ?
C23D C22D H22E 109.3 . . ?
C21D C22D H22R 109.3 . . ?
C23D C22D H22R 109.3 . . ?
H22E C22D H22R 108 . . ?
C22A C23A C28A 112.3(4) . . ?
C22A C23A C24A 109.0(4) . . ?
C28A C23A C24A 110.0(4) . . ?
C22A C23A H23A 108.5 . . ?
C28A C23A H23A 108.5 . . ?
C24A C23A H23A 108.5 . . ?
C28B C23B C22B 110.7(4) . . ?
C28B C23B C24B 110.1(4) . . ?
C22B C23B C24B 110.1(4) . . ?
C28B C23B H23B 108.6 . . ?
C22B C23B H23B 108.6 . . ?
C24B C23B H23B 108.6 . . ?
C28C C23C C22C 110.8(4) . . ?
C28C C23C C24C 110.6(4) . . ?
C22C C23C C24C 109.1(4) . . ?
C28C C23C H23C 108.8 . . ?
C22C C23C H23C 108.8 . . ?
C24C C23C H23C 108.8 . . ?
C28D C23D C22D 111.1(4) . . ?
C28D C23D C24D 110.1(4) . . ?
C22D C23D C24D 108.9(4) . . ?
C28D C23D H23D 108.9 . . ?
C22D C23D H23D 108.9 . . ?
C24D C23D H23D 108.9 . . ?
C25A C24A C23A 113.3(4) . . ?
C25A C24A C17A 112.9(4) . . ?
C23A C24A C17A 111.3(4) . . ?
C25A C24A H24A 106.2 . . ?
C23A C24A H24A 106.2 . . ?
C17A C24A H24A 106.2 . . ?
C25B C24B C23B 112.4(4) . . ?
C25B C24B C17B 113.5(4) . . ?
C23B C24B C17B 111.9(4) . . ?
C25B C24B H24B 106.1 . . ?
C23B C24B H24B 106.1 . . ?
C17B C24B H24B 106.1 . . ?
C25C C24C C23C 113.0(4) . . ?
C25C C24C C17C 113.2(4) . . ?
C23C C24C C17C 110.7(4) . . ?
C25C C24C H24C 106.5 . . ?
C23C C24C H24C 106.5 . . ?
C17C C24C H24C 106.5 . . ?
C23D C24D C25D 112.1(4) . . ?
C23D C24D C17D 110.9(4) . . ?
C25D C24D C17D 112.7(4) . . ?
C23D C24D H24D 106.9 . . ?
C25D C24D H24D 106.9 . . ?
C17D C24D H24D 106.9 . . ?
C26A C25A C24A 114.7(4) . . ?
C26A C25A H25A 108.6 . . ?
C24A C25A H25A 108.6 . . ?
C26A C25A H25B 108.6 . . ?
C24A C25A H25B 108.6 . . ?
H25A C25A H25B 107.6 . . ?
C24B C25B C26B 112.8(4) . . ?
C24B C25B H25C 109 . . ?
C26B C25B H25C 109 . . ?
C24B C25B H25D 109 . . ?
C26B C25B H25D 109 . . ?
H25C C25B H25D 107.8 . . ?
C24C C25C C26C 115.7(4) . . ?
C24C C25C H25Q 108.4 . . ?
C26C C25C H25Q 108.4 . . ?
C24C C25C H25W 108.4 . . ?
C26C C25C H25W 108.4 . . ?
H25Q C25C H25W 107.4 . . ?
C26D C25D C24D 114.8(4) . . ?
C26D C25D H25E 108.6 . . ?
C24D C25D H25E 108.6 . . ?
C26D C25D H25R 108.6 . . ?
C24D C25D H25R 108.6 . . ?
H25E C25D H25R 107.5 . . ?
C27A C26A C25A 111.6(4) . . ?
C27A C26A H26A 109.3 . . ?
C25A C26A H26A 109.3 . . ?
C27A C26A H26B 109.3 . . ?
C25A C26A H26B 109.3 . . ?
H26A C26A H26B 108 . . ?
C27B C26B C25B 112.3(4) . . ?
C27B C26B H26C 109.1 . . ?
C25B C26B H26C 109.1 . . ?
C27B C26B H26D 109.1 . . ?
C25B C26B H26D 109.1 . . ?
H26C C26B H26D 107.9 . . ?
C27C C26C C25C 111.0(4) . . ?
C27C C26C H26Q 109.4 . . ?
C25C C26C H26Q 109.4 . . ?
C27C C26C H26W 109.4 . . ?
C25C C26C H26W 109.4 . . ?
H26Q C26C H26W 108 . . ?
C27D C26D C25D 110.8(4) . . ?
C27D C26D H26E 109.5 . . ?
C25D C26D H26E 109.5 . . ?
C27D C26D H26R 109.5 . . ?
C25D C26D H26R 109.5 . . ?
H26E C26D H26R 108.1 . . ?
C26A C27A C32A 111.5(4) . . ?
C26A C27A C28A 106.5(4) . . ?
C32A C27A C28A 111.9(4) . . ?
C26A C27A C31A 116.3(4) . . ?
C32A C27A C31A 109.7(4) . . ?
C28A C27A C31A 100.5(4) . . ?
C26B C27B C28B 105.9(4) . . ?
C26B C27B C31B 118.5(4) . . ?
C28B C27B C31B 100.3(4) . . ?
C26B C27B C32B 110.6(4) . . ?
C28B C27B C32B 111.8(4) . . ?
C31B C27B C32B 109.2(4) . . ?
C26C C27C C32C 110.3(4) . . ?
C26C C27C C28C 105.7(4) . . ?
C32C C27C C28C 112.2(4) . . ?
C26C C27C C31C 117.7(4) . . ?
C32C C27C C31C 109.6(4) . . ?
C28C C27C C31C 101.1(4) . . ?
C26D C27D C32D 110.9(4) . . ?
C26D C27D C28D 105.9(4) . . ?
C32D C27D C28D 112.1(4) . . ?
C26D C27D C31D 116.9(4) . . ?
C32D C27D C31D 110.2(4) . . ?
C28D C27D C31D 100.4(4) . . ?
C23A C28A C29A 118.3(4) . . ?
C23A C28A C27A 114.9(4) . . ?
C29A C28A C27A 104.5(4) . . ?
C23A C28A H28A 106.1 . . ?
C29A C28A H28A 106.1 . . ?
C27A C28A H28A 106.1 . . ?
C23B C28B C29B 118.1(4) . . ?
C23B C28B C27B 115.2(4) . . ?
C29B C28B C27B 104.6(4) . . ?
C23B C28B H28B 106 . . ?
C29B C28B H28B 106 . . ?
C27B C28B H28B 106 . . ?
C23C C28C C29C 117.3(4) . . ?
C23C C28C C27C 113.7(4) . . ?
C29C C28C C27C 105.2(4) . . ?
C23C C28C H28C 106.7 . . ?
C29C C28C H28C 106.7 . . ?
C27C C28C H28C 106.7 . . ?
C23D C28D C29D 117.4(4) . . ?
C23D C28D C27D 114.8(4) . . ?
C29D C28D C27D 105.2(4) . . ?
C23D C28D H28D 106.2 . . ?
C29D C28D H28D 106.2 . . ?
C27D C28D H28D 106.2 . . ?
C28A C29A C30A 103.0(4) . . ?
C28A C29A H29A 111.2 . . ?
C30A C29A H29A 111.2 . . ?
C28A C29A H29B 111.2 . . ?
C30A C29A H29B 111.2 . . ?
H29A C29A H29B 109.1 . . ?
C28B C29B C30B 104.4(4) . . ?
C28B C29B H29C 110.9 . . ?
C30B C29B H29C 110.9 . . ?
C28B C29B H29D 110.9 . . ?
C30B C29B H29D 110.9 . . ?
H29C C29B H29D 108.9 . . ?
C28C C29C C30C 104.8(4) . . ?
C28C C29C H29Q 110.8 . . ?
C30C C29C H29Q 110.8 . . ?
C28C C29C H29W 110.8 . . ?
C30C C29C H29W 110.8 . . ?
H29Q C29C H29W 108.9 . . ?
C28D C29D C30D 103.8(4) . . ?
C28D C29D H29E 111 . . ?
C30D C29D H29E 111 . . ?
C28D C29D H29R 111 . . ?
C30D C29D H29R 111 . . ?
H29E C29D H29R 109 . . ?
C31A C30A C29A 107.7(4) . . ?
C31A C30A H30A 110.2 . . ?
C29A C30A H30A 110.2 . . ?
C31A C30A H30B 110.2 . . ?
C29A C30A H30B 110.2 . . ?
H30A C30A H30B 108.5 . . ?
C31B C30B C29B 106.6(4) . . ?
C31B C30B H30C 110.4 . . ?
C29B C30B H30C 110.4 . . ?
C31B C30B H30D 110.4 . . ?
C29B C30B H30D 110.4 . . ?
H30C C30B H30D 108.6 . . ?
C29C C30C C31C 107.1(4) . . ?
C29C C30C H30Q 110.3 . . ?
C31C C30C H30Q 110.3 . . ?
C29C C30C H30W 110.3 . . ?
C31C C30C H30W 110.3 . . ?
H30Q C30C H30W 108.6 . . ?
C29D C30D C31D 107.2(4) . . ?
C29D C30D H30R 110.3 . . ?
C31D C30D H30R 110.3 . . ?
C29D C30D H30T 110.3 . . ?
C31D C30D H30T 110.3 . . ?
H30R C30D H30T 108.5 . . ?
C30A C31A C33A 112.3(4) . . ?
C30A C31A C27A 103.7(4) . . ?
C33A C31A C27A 118.9(4) . . ?
C30A C31A H31A 107.1 . . ?
C33A C31A H31A 107.1 . . ?
C27A C31A H31A 107.1 . . ?
C33B C31B C30B 112.1(4) . . ?
C33B C31B C27B 118.8(4) . . ?
C30B C31B C27B 103.0(4) . . ?
C33B C31B H31B 107.5 . . ?
C30B C31B H31B 107.5 . . ?
C27B C31B H31B 107.5 . . ?
C33C C31C C27C 117.7(5) . . ?
C33C C31C C30C 112.0(5) . . ?
C27C C31C C30C 103.1(4) . . ?
C33C C31C H31C 107.9 . . ?
C27C C31C H31C 107.9 . . ?
C30C C31C H31C 107.9 . . ?
C33D C31D C30D 110.8(4) . . ?
C33D C31D C27D 119.5(4) . . ?
C30D C31D C27D 103.6(4) . . ?
C33D C31D H31D 107.5 . . ?
C30D C31D H31D 107.5 . . ?
C27D C31D H31D 107.5 . . ?
C27A C32A H32A 109.5 . . ?
C27A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C27A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C27B C32B H32D 109.5 . . ?
C27B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C27B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C27C C32C H32Q 109.5 . . ?
C27C C32C H32W 109.5 . . ?
H32Q C32C H32W 109.5 . . ?
C27C C32C H32Z 109.5 . . ?
H32Q C32C H32Z 109.5 . . ?
H32W C32C H32Z 109.5 . . ?
C27D C32D H32R 109.5 . . ?
C27D C32D H32T 109.5 . . ?
H32R C32D H32T 109.5 . . ?
C27D C32D H32Y 109.5 . . ?
H32R C32D H32Y 109.5 . . ?
H32T C32D H32Y 109.5 . . ?
C34A C33A C35A 109.3(4) . . ?
C34A C33A C31A 112.7(4) . . ?
C35A C33A C31A 110.8(4) . . ?
C34A C33A H33A 108 . . ?
C35A C33A H33A 108 . . ?
C31A C33A H33A 108 . . ?
C34B C33B C31B 112.3(4) . . ?
C34B C33B C35B 111.1(4) . . ?
C31B C33B C35B 112.7(5) . . ?
C34B C33B H33B 106.8 . . ?
C31B C33B H33B 106.8 . . ?
C35B C33B H33B 106.8 . . ?
C35C C33C C34C 111.1(5) . . ?
C35C C33C C31C 120.3(6) . . ?
C34C C33C C31C 111.0(5) . . ?
C35C C33C C35E 37.1(5) . . ?
C34C C33C C35E 104.5(7) . . ?
C31C C33C C35E 92.4(6) . . ?
C35C C33C H33C 104.2 . . ?
C34C C33C H33C 104.2 . . ?
C31C C33C H33C 104.2 . . ?
C35E C33C H33C 138.8 . . ?
C34D C33D C31D 112.7(4) . . ?
C34D C33D C35D 110.6(4) . . ?
C31D C33D C35D 111.5(4) . . ?
C34D C33D H33D 107.3 . . ?
C31D C33D H33D 107.3 . . ?
C35D C33D H33D 107.3 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C33C C34C H34Q 109.5 . . ?
C33C C34C H34W 109.5 . . ?
H34Q C34C H34W 109.5 . . ?
C33C C34C H34O 109.5 . . ?
H34Q C34C H34O 109.5 . . ?
H34W C34C H34O 109.5 . . ?
C33D C34D H34R 109.5 . . ?
C33D C34D H34T 109.5 . . ?
H34R C34D H34T 109.5 . . ?
C33D C34D H34Y 109.5 . . ?
H34R C34D H34Y 109.5 . . ?
H34T C34D H34Y 109.5 . . ?
C33A C35A C36A 114.0(5) . . ?
C33A C35A H35A 108.7 . . ?
C36A C35A H35A 108.7 . . ?
C33A C35A H35B 108.7 . . ?
C36A C35A H35B 108.7 . . ?
H35A C35A H35B 107.6 . . ?
C36B C35B C33B 115.7(5) . . ?
C36B C35B H35C 108.4 . . ?
C33B C35B H35C 108.4 . . ?
C36B C35B H35D 108.4 . . ?
C33B C35B H35D 108.4 . . ?
H35C C35B H35D 107.4 . . ?
C33C C35C C36C 112.1(6) . . ?
C33C C35C H35E 109.2 . . ?
C36C C35C H35E 109.2 . . ?
C33C C35C H35F 109.2 . . ?
C36C C35C H35F 109.2 . . ?
H35E C35C H35F 107.9 . . ?
C35C C36C C37C 110.0(7) . . ?
C35C C36C H36P 109.7 . . ?
C37C C36C H36P 109.7 . . ?
C35C C36C H36O 109.7 . . ?
C37C C36C H36O 109.7 . . ?
H36P C36C H36O 108.2 . . ?
C38C C37C C36C 115.8(8) . . ?
C38C C37C H37A 108.3 . . ?
C36C C37C H37A 108.3 . . ?
C38C C37C H37B 108.3 . . ?
C36C C37C H37B 108.3 . . ?
H37A C37C H37B 107.4 . . ?
C36E C35E C33C 102.2(9) . . ?
C36E C35E H35Z 111.3 . . ?
C33C C35E H35Z 111.3 . . ?
C36E C35E H35V 111.3 . . ?
C33C C35E H35V 111.3 . . ?
H35Z C35E H35V 109.2 . . ?
C37E C36E C35E 110.9(13) . . ?
C37E C36E H36Z 109.5 . . ?
C35E C36E H36Z 109.5 . . ?
C37E C36E H36V 109.5 . . ?
C35E C36E H36V 109.5 . . ?
H36Z C36E H36V 108 . . ?
C36E C37E C38C 117.8(15) . . ?
C36E C37E H37X 107.9 . . ?
C38C C37E H37X 107.9 . . ?
C36E C37E H37W 107.9 . . ?
C38C C37E H37W 107.9 . . ?
H37X C37E H37W 107.2 . . ?
C36D C35D C33D 114.8(5) . . ?
C36D C35D H35X 108.6 . . ?
C33D C35D H35X 108.6 . . ?
C36D C35D H35J 108.6 . . ?
C33D C35D H35J 108.6 . . ?
H35X C35D H35J 107.5 . . ?
C37A C36A C35A 113.0(5) . . ?
C37A C36A H36L 109 . . ?
C35A C36A H36L 109 . . ?
C37A C36A H36K 109 . . ?
C35A C36A H36K 109 . . ?
H36L C36A H36K 107.8 . . ?
C35B C36B C37B 112.4(5) . . ?
C35B C36B H36X 109.1 . . ?
C37B C36B H36X 109.1 . . ?
C35B C36B H36M 109.1 . . ?
C37B C36B H36M 109.1 . . ?
H36X C36B H36M 107.9 . . ?
C35D C36D C37D 113.7(5) . . ?
C35D C36D H36G 108.8 . . ?
C37D C36D H36G 108.8 . . ?
C35D C36D H36H 108.8 . . ?
C37D C36D H36H 108.8 . . ?
H36G C36D H36H 107.7 . . ?
C38A C37A C36A 115.2(5) . . ?
C38A C37A H37Y 108.5 . . ?
C36A C37A H37Y 108.5 . . ?
C38A C37A H37I 108.5 . . ?
C36A C37A H37I 108.5 . . ?
H37Y C37A H37I 107.5 . . ?
C36B C37B C38B 116.8(5) . . ?
C36B C37B H37Z 108.1 . . ?
C38B C37B H37Z 108.1 . . ?
C36B C37B H37U 108.1 . . ?
C38B C37B H37U 108.1 . . ?
H37Z C37B H37U 107.3 . . ?
C38D C37D C36D 115.1(5) . . ?
C38D C37D H37G 108.5 . . ?
C36D C37D H37G 108.5 . . ?
C38D C37D H37H 108.5 . . ?
C36D C37D H37H 108.5 . . ?
H37G C37D H37H 107.5 . . ?
C39A C38A C37A 124.2(7) . . ?
C39A C38A C40A 117.7(7) . . ?
C37A C38A C40A 108.7(7) . . ?
C39A C38A H38A 100.3 . . ?
C37A C38A H38A 100.3 . . ?
C40A C38A H38A 100.3 . . ?
C40B C38B C39B 110.3(6) . . ?
C40B C38B C37B 111.5(6) . . ?
C39B C38B C37B 110.7(6) . . ?
C40B C38B H38B 108.1 . . ?
C39B C38B H38B 108.1 . . ?
C37B C38B H38B 108.1 . . ?
C37C C38C C39C 116.6(6) . . ?
C37C C38C C40C 113.2(6) . . ?
C39C C38C C40C 110.5(5) . . ?
C37C C38C C37E 25.5(6) . . ?
C39C C38C C37E 100.1(8) . . ?
C40C C38C C37E 105.4(7) . . ?
C37C C38C H38C 105.1 . . ?
C39C C38C H38C 105.1 . . ?
C40C C38C H38C 105.1 . . ?
C37E C38C H38C 130 . . ?
C39D C38D C37D 112.3(5) . . ?
C39D C38D C40D 111.0(5) . . ?
C37D C38D C40D 110.9(5) . . ?
C39D C38D H38D 107.5 . . ?
C37D C38D H38D 107.5 . . ?
C40D C38D H38D 107.5 . . ?
C38A C39A H39A 109.5 . . ?
C38A C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C38A C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C38B C39B H39D 109.5 . . ?
C38B C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C38B C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C38C C39C H39Q 109.5 . . ?
C38C C39C H39W 109.5 . . ?
H39Q C39C H39W 109.5 . . ?
C38C C39C H39N 109.5 . . ?
H39Q C39C H39N 109.5 . . ?
H39W C39C H39N 109.5 . . ?
C38D C39D H39R 109.5 . . ?
C38D C39D H39T 109.5 . . ?
H39R C39D H39T 109.5 . . ?
C38D C39D H39Y 109.5 . . ?
H39R C39D H39Y 109.5 . . ?
H39T C39D H39Y 109.5 . . ?
C38A C40A H40A 109.5 . . ?
C38A C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C38A C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C38B C40B H40D 109.5 . . ?
C38B C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C38B C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C38C C40C H40Q 109.5 . . ?
C38C C40C H40W 109.5 . . ?
H40Q C40C H40W 109.5 . . ?
C38C C40C H40U 109.5 . . ?
H40Q C40C H40U 109.5 . . ?
H40W C40C H40U 109.5 . . ?
C38D C40D H40G 109.5 . . ?
C38D C40D H40H 109.5 . . ?
H40G C40D H40H 109.5 . . ?
C38D C40D H40I 109.5 . . ?
H40G C40D H40I 109.5 . . ?
H40H C40D H40I 109.5 . . ?
C42 O41 H41 109.5 . . ?
C43 C42 O41 117.9(7) . . ?
C43 C42 H42A 107.8 . . ?
O41 C42 H42A 107.8 . . ?
C43 C42 H42B 107.8 . . ?
O41 C42 H42B 107.8 . . ?
H42A C42 H42B 107.2 . . ?
C42 C43 C44 116.7(8) . . ?
C42 C43 H43A 108.1 . . ?
C44 C43 H43A 108.1 . . ?
C42 C43 H43B 108.1 . . ?
C44 C43 H43B 108.1 . . ?
H43A C43 H43B 107.3 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 O45 H45 109.5 . . ?
O45 C46 C47 112.3(6) . . ?
O45 C46 H46A 109.1 . . ?
C47 C46 H46A 109.1 . . ?
O45 C46 H46B 109.1 . . ?
C47 C46 H46B 109.1 . . ?
H46A C46 H46B 107.9 . . ?
C46 C47 C48 112.0(6) . . ?
C46 C47 H47A 109.2 . . ?
C48 C47 H47A 109.2 . . ?
C46 C47 H47B 109.2 . . ?
C48 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 O49 H49 109.5 . . ?
O49 C50 C51 107.6(5) . . ?
O49 C50 H50A 110.2 . . ?
C51 C50 H50A 110.2 . . ?
O49 C50 H50B 110.2 . . ?
C51 C50 H50B 110.2 . . ?
H50A C50 H50B 108.5 . . ?
C52 C51 C50 112.7(6) . . ?
C52 C51 H51A 109 . . ?
C50 C51 H51A 109 . . ?
C52 C51 H51B 109 . . ?
C50 C51 H51B 109 . . ?
H51A C51 H51B 107.8 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C61B O60 C61A 15(3) . . ?
C61B O60 H60 96.3 . . ?
C61A O60 H60 109.5 . . ?
C62A C61A O60 121(4) . . ?
C62A C61A H61A 107.1 . . ?
O60 C61A H61A 107.1 . . ?
C62A C61A H61B 107.1 . . ?
O60 C61A H61B 107.1 . . ?
H61A C61A H61B 106.8 . . ?
C61A C62A C63A 115(3) . . ?
C61A C62A H62A 108.5 . . ?
C63A C62A H62A 108.5 . . ?
C61A C62A H62B 108.5 . . ?
C63A C62A H62B 108.5 . . ?
H62A C62A H62B 107.5 . . ?
C62A C63A H63A 109.5 . . ?
C62A C63A H63B 109.5 . . ?
H63A C63A H63B 109.5 . . ?
C62A C63A H63C 109.5 . . ?
H63A C63A H63C 109.5 . . ?
H63B C63A H63C 109.5 . . ?
O60 C61B C62B 117(4) . . ?
O60 C61B H61C 108 . . ?
C62B C61B H61C 108 . . ?
O60 C61B H61D 108 . . ?
C62B C61B H61D 108 . . ?
H61C C61B H61D 107.2 . . ?
C61B C62B C63B 87(3) . . ?
C61B C62B H62C 114.1 . . ?
C63B C62B H62C 114.1 . . ?
C61B C62B H62D 114.1 . . ?
C63B C62B H62D 114.1 . . ?
H62C C62B H62D 111.3 . . ?
C62B C63B H63D 109.5 . . ?
C62B C63B H63E 109.5 . . ?
H63D C63B H63E 109.5 . . ?
C62B C63B H63F 109.5 . . ?
H63D C63B H63F 109.5 . . ?
H63E C63B H63F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2A N1A C1A C6A -1.4(7) . . . . ?
O1A N1A C1A C6A 178.5(5) . . . . ?
O2A N1A C1A C2A 179.4(5) . . . . ?
O1A N1A C1A C2A -0.7(7) . . . . ?
O2B N1B C1B C2B 175.0(5) . . . . ?
O1B N1B C1B C2B -6.8(7) . . . . ?
O2B N1B C1B C6B -4.8(7) . . . . ?
O1B N1B C1B C6B 173.4(5) . . . . ?
O2C N1C C1C C2C 177.3(5) . . . . ?
O1C N1C C1C C2C -3.7(8) . . . . ?
O2C N1C C1C C6C -5.6(8) . . . . ?
O1C N1C C1C C6C 173.4(5) . . . . ?
O2D N1D C1D C6D 177.4(5) . . . . ?
O1D N1D C1D C6D -3.9(7) . . . . ?
O2D N1D C1D C2D -5.7(8) . . . . ?
O1D N1D C1D C2D 173.0(5) . . . . ?
C6A C1A C2A C3A 1.9(8) . . . . ?
N1A C1A C2A C3A -178.9(5) . . . . ?
C6B C1B C2B C3B 1.4(8) . . . . ?
N1B C1B C2B C3B -178.4(5) . . . . ?
C6C C1C C2C C3C -2.2(8) . . . . ?
N1C C1C C2C C3C 174.8(5) . . . . ?
C6D C1D C2D C3D 1.0(8) . . . . ?
N1D C1D C2D C3D -175.9(5) . . . . ?
C1A C2A C3A C4A -1.5(7) . . . . ?
C1B C2B C3B C4B -0.9(8) . . . . ?
C1C C2C C3C C4C -0.2(8) . . . . ?
C1D C2D C3D C4D -0.3(8) . . . . ?
C8A N7A C4A C3A -1.7(8) . . . . ?
C8A N7A C4A C5A 179.2(5) . . . . ?
C2A C3A C4A N7A -178.6(5) . . . . ?
C2A C3A C4A C5A 0.5(7) . . . . ?
C8B N7B C4B C3B -2.1(8) . . . . ?
C8B N7B C4B C5B 177.4(5) . . . . ?
C2B C3B C4B N7B 178.8(5) . . . . ?
C2B C3B C4B C5B -0.8(7) . . . . ?
C8C N7C C4C C5C -163.4(5) . . . . ?
C8C N7C C4C C3C 17.3(8) . . . . ?
C2C C3C C4C N7C -177.7(5) . . . . ?
C2C C3C C4C C5C 3.0(7) . . . . ?
C8D N7D C4D C3D -12.1(8) . . . . ?
C8D N7D C4D C5D 167.4(5) . . . . ?
C2D C3D C4D N7D 177.4(5) . . . . ?
C2D C3D C4D C5D -2.1(8) . . . . ?
N7A C4A C5A C6A 179.3(5) . . . . ?
C3A C4A C5A C6A 0.2(7) . . . . ?
N7B C4B C5B C6B -177.6(5) . . . . ?
C3B C4B C5B C6B 2.0(7) . . . . ?
N7C C4C C5C C6C 177.1(5) . . . . ?
C3C C4C C5C C6C -3.6(7) . . . . ?
N7D C4D C5D C6D -175.7(5) . . . . ?
C3D C4D C5D C6D 3.8(8) . . . . ?
C4A C5A C6A C1A 0.2(7) . . . . ?
C2A C1A C6A C5A -1.3(7) . . . . ?
N1A C1A C6A C5A 179.6(5) . . . . ?
C4B C5B C6B C1B -1.5(7) . . . . ?
C2B C1B C6B C5B -0.3(7) . . . . ?
N1B C1B C6B C5B 179.6(5) . . . . ?
C4C C5C C6C C1C 1.2(7) . . . . ?
C2C C1C C6C C5C 1.7(8) . . . . ?
N1C C1C C6C C5C -175.4(5) . . . . ?
C4D C5D C6D C1D -3.1(8) . . . . ?
C2D C1D C6D C5D 0.7(8) . . . . ?
N1D C1D C6D C5D 177.6(5) . . . . ?
C4A N7A C8A C9A -176.7(5) . . . . ?
C4B N7B C8B C9B 80.7(6) . . . . ?
C4C N7C C8C C9C -92.9(6) . . . . ?
C4D N7D C8D C9D 94.1(6) . . . . ?
C11A N10A C9A C8A -177.1(5) . . . . ?
N7A C8A C9A N10A 176.1(4) . . . . ?
C11B N10B C9B C8B -81.8(6) . . . . ?
N7B C8B C9B N10B 176.9(4) . . . . ?
C11C N10C C9C C8C 86.1(6) . . . . ?
N7C C8C C9C N10C -165.6(4) . . . . ?
C11D N10D C9D C8D -86.9(6) . . . . ?
N7D C8D C9D N10D 176.8(4) . . . . ?
C9A N10A C11A O12A -3.7(8) . . . . ?
C9A N10A C11A O13A 176.2(4) . . . . ?
C14A O13A C11A O12A -9.6(7) . . . . ?
C14A O13A C11A N10A 170.5(4) . . . . ?
C9B N10B C11B O12B 10.0(8) . . . . ?
C9B N10B C11B O13B -170.2(4) . . . . ?
C14B O13B C11B O12B 5.9(7) . . . . ?
C14B O13B C11B N10B -173.8(4) . . . . ?
C9C N10C C11C O12C 11.8(9) . . . . ?
C9C N10C C11C O13C -169.6(4) . . . . ?
C14C O13C C11C O12C 7.5(8) . . . . ?
C14C O13C C11C N10C -171.1(5) . . . . ?
C9D N10D C11D O12D -11.5(8) . . . . ?
C9D N10D C11D O13D 169.1(4) . . . . ?
C14D O13D C11D O12D -2.0(7) . . . . ?
C14D O13D C11D N10D 177.3(4) . . . . ?
C11A O13A C14A C15A -75.6(5) . . . . ?
C11A O13A C14A C19A 164.1(4) . . . . ?
C11B O13B C14B C15B -153.1(4) . . . . ?
C11B O13B C14B C19B 85.7(5) . . . . ?
C11C O13C C14C C15C -149.1(5) . . . . ?
C11C O13C C14C C19C 89.4(6) . . . . ?
C11D O13D C14D C19D 155.4(4) . . . . ?
C11D O13D C14D C15D -83.6(5) . . . . ?
O13A C14A C15A C16A -176.8(4) . . . . ?
C19A C14A C15A C16A -59.7(5) . . . . ?
O13B C14B C15B C16B -178.6(4) . . . . ?
C19B C14B C15B C16B -58.3(5) . . . . ?
O13C C14C C15C C16C -177.5(4) . . . . ?
C19C C14C C15C C16C -58.3(6) . . . . ?
O13D C14D C15D C16D -177.2(4) . . . . ?
C19D C14D C15D C16D -58.6(5) . . . . ?
C14A C15A C16A C17A 59.8(6) . . . . ?
C14B C15B C16B C17B 57.7(6) . . . . ?
C14C C15C C16C C17C 59.7(6) . . . . ?
C14D C15D C16D C17D 55.7(6) . . . . ?
C15A C16A C17A C18A -51.5(6) . . . . ?
C15A C16A C17A C20A 66.9(5) . . . . ?
C15A C16A C17A C24A -171.1(4) . . . . ?
C15B C16B C17B C18B -50.1(5) . . . . ?
C15B C16B C17B C20B 68.2(5) . . . . ?
C15B C16B C17B C24B -169.7(4) . . . . ?
C15C C16C C17C C18C -52.5(6) . . . . ?
C15C C16C C17C C20C 65.1(6) . . . . ?
C15C C16C C17C C24C -172.3(4) . . . . ?
C15D C16D C17D C20D 69.8(6) . . . . ?
C15D C16D C17D C18D -48.6(6) . . . . ?
C15D C16D C17D C24D -167.4(4) . . . . ?
C20A C17A C18A C21A 104.6(6) . . . . ?
C16A C17A C18A C21A -136.7(5) . . . . ?
C24A C17A C18A C21A -17.6(6) . . . . ?
C20A C17A C18A C19A -73.0(5) . . . . ?
C16A C17A C18A C19A 45.6(5) . . . . ?
C24A C17A C18A C19A 164.8(4) . . . . ?
C16B C17B C18B C21B -136.3(5) . . . . ?
C20B C17B C18B C21B 105.1(5) . . . . ?
C24B C17B C18B C21B -17.5(6) . . . . ?
C16B C17B C18B C19B 46.2(5) . . . . ?
C20B C17B C18B C19B -72.4(5) . . . . ?
C24B C17B C18B C19B 164.9(4) . . . . ?
C16C C17C C18C C21C -132.8(5) . . . . ?
C20C C17C C18C C21C 109.6(6) . . . . ?
C24C C17C C18C C21C -12.8(7) . . . . ?
C16C C17C C18C C19C 46.9(6) . . . . ?
C20C C17C C18C C19C -70.8(6) . . . . ?
C24C C17C C18C C19C 166.8(5) . . . . ?
C20D C17D C18D C21D 108.2(6) . . . . ?
C16D C17D C18D C21D -133.0(5) . . . . ?
C24D C17D C18D C21D -14.6(6) . . . . ?
C20D C17D C18D C19D -71.4(5) . . . . ?
C16D C17D C18D C19D 47.4(5) . . . . ?
C24D C17D C18D C19D 165.8(4) . . . . ?
O13A C14A C19A C18A 174.3(4) . . . . ?
C15A C14A C19A C18A 54.3(6) . . . . ?
C21A C18A C19A C14A 133.9(5) . . . . ?
C17A C18A C19A C14A -48.4(6) . . . . ?
C21B C18B C19B C14B 132.1(5) . . . . ?
C17B C18B C19B C14B -50.3(6) . . . . ?
O13B C14B C19B C18B 174.4(4) . . . . ?
C15B C14B C19B C18B 55.6(5) . . . . ?
O13C C14C C19C C18C 173.2(4) . . . . ?
C15C C14C C19C C18C 53.9(6) . . . . ?
C21C C18C C19C C14C 130.5(6) . . . . ?
C17C C18C C19C C14C -49.1(6) . . . . ?
O13D C14D C19D C18D 178.0(4) . . . . ?
C15D C14D C19D C18D 57.0(6) . . . . ?
C21D C18D C19D C14D 127.5(5) . . . . ?
C17D C18D C19D C14D -52.9(6) . . . . ?
C17A C18A C21A C22A -0.6(8) . . . . ?
C19A C18A C21A C22A 177.0(5) . . . . ?
C19B C18B C21B C22B 176.9(5) . . . . ?
C17B C18B C21B C22B -0.5(8) . . . . ?
C19C C18C C21C C22C 177.2(5) . . . . ?
C17C C18C C21C C22C -3.2(9) . . . . ?
C19D C18D C21D C22D 177.4(5) . . . . ?
C17D C18D C21D C22D -2.2(9) . . . . ?
C18A C21A C22A C23A -12.8(8) . . . . ?
C18B C21B C22B C23B -11.3(8) . . . . ?
C18C C21C C22C C23C -14.7(8) . . . . ?
C18D C21D C22D C23D -14.0(8) . . . . ?
C21A C22A C23A C28A 165.3(4) . . . . ?
C21A C22A C23A C24A 43.1(6) . . . . ?
C21B C22B C23B C28B 162.3(4) . . . . ?
C21B C22B C23B C24B 40.4(6) . . . . ?
C21C C22C C23C C28C 169.4(4) . . . . ?
C21C C22C C23C C24C 47.4(6) . . . . ?
C21D C22D C23D C28D 167.3(4) . . . . ?
C21D C22D C23D C24D 45.9(6) . . . . ?
C22A C23A C24A C25A 168.7(4) . . . . ?
C28A C23A C24A C25A 45.1(6) . . . . ?
C22A C23A C24A C17A -62.8(5) . . . . ?
C28A C23A C24A C17A 173.6(4) . . . . ?
C18A C17A C24A C25A 177.5(4) . . . . ?
C20A C17A C24A C25A 57.2(5) . . . . ?
C16A C17A C24A C25A -63.3(5) . . . . ?
C18A C17A C24A C23A 48.9(5) . . . . ?
C20A C17A C24A C23A -71.5(5) . . . . ?
C16A C17A C24A C23A 168.1(4) . . . . ?
C28B C23B C24B C25B 48.7(5) . . . . ?
C22B C23B C24B C25B 171.0(4) . . . . ?
C28B C23B C24B C17B 177.8(4) . . . . ?
C22B C23B C24B C17B -59.9(5) . . . . ?
C18B C17B C24B C25B 175.8(4) . . . . ?
C16B C17B C24B C25B -65.7(5) . . . . ?
C20B C17B C24B C25B 54.8(5) . . . . ?
C18B C17B C24B C23B 47.3(5) . . . . ?
C16B C17B C24B C23B 165.8(4) . . . . ?
C20B C17B C24B C23B -73.7(5) . . . . ?
C28C C23C C24C C25C 44.4(5) . . . . ?
C22C C23C C24C C25C 166.6(4) . . . . ?
C28C C23C C24C C17C 172.6(4) . . . . ?
C22C C23C C24C C17C -65.3(5) . . . . ?
C18C C17C C24C C25C 174.3(4) . . . . ?
C16C C17C C24C C25C -67.3(5) . . . . ?
C20C C17C C24C C25C 53.7(6) . . . . ?
C18C C17C C24C C23C 46.2(5) . . . . ?
C16C C17C C24C C23C 164.6(4) . . . . ?
C20C C17C C24C C23C -74.4(5) . . . . ?
C28D C23D C24D C25D 46.4(5) . . . . ?
C22D C23D C24D C25D 168.4(4) . . . . ?
C28D C23D C24D C17D 173.4(4) . . . . ?
C22D C23D C24D C17D -64.7(5) . . . . ?
C20D C17D C24D C23D -73.2(5) . . . . ?
C18D C17D C24D C23D 47.4(5) . . . . ?
C16D C17D C24D C23D 165.9(4) . . . . ?
C20D C17D C24D C25D 53.5(6) . . . . ?
C18D C17D C24D C25D 174.1(4) . . . . ?
C16D C17D C24D C25D -67.5(5) . . . . ?
C23A C24A C25A C26A -46.1(6) . . . . ?
C17A C24A C25A C26A -173.8(4) . . . . ?
C23B C24B C25B C26B -49.6(5) . . . . ?
C17B C24B C25B C26B -177.9(4) . . . . ?
C23C C24C C25C C26C -43.0(6) . . . . ?
C17C C24C C25C C26C -169.9(4) . . . . ?
C23D C24D C25D C26D -47.1(6) . . . . ?
C17D C24D C25D C26D -173.1(4) . . . . ?
C24A C25A C26A C27A 53.6(6) . . . . ?
C24B C25B C26B C27B 55.6(6) . . . . ?
C24C C25C C26C C27C 51.4(6) . . . . ?
C24D C25D C26D C27D 54.2(6) . . . . ?
C25A C26A C27A C32A 64.4(6) . . . . ?
C25A C26A C27A C28A -57.9(6) . . . . ?
C25A C26A C27A C31A -168.9(4) . . . . ?
C25B C26B C27B C28B -57.5(5) . . . . ?
C25B C26B C27B C31B -169.0(4) . . . . ?
C25B C26B C27B C32B 63.8(5) . . . . ?
C25C C26C C27C C32C 62.7(5) . . . . ?
C25C C26C C27C C28C -58.7(5) . . . . ?
C25C C26C C27C C31C -170.6(4) . . . . ?
C25D C26D C27D C32D 63.5(6) . . . . ?
C25D C26D C27D C28D -58.3(6) . . . . ?
C25D C26D C27D C31D -169.1(5) . . . . ?
C22A C23A C28A C29A 59.2(6) . . . . ?
C24A C23A C28A C29A -179.2(4) . . . . ?
C22A C23A C28A C27A -176.6(4) . . . . ?
C24A C23A C28A C27A -55.0(6) . . . . ?
C26A C27A C28A C23A 61.3(5) . . . . ?
C32A C27A C28A C23A -60.7(6) . . . . ?
C31A C27A C28A C23A -177.1(4) . . . . ?
C26A C27A C28A C29A -167.5(4) . . . . ?
C32A C27A C28A C29A 70.5(5) . . . . ?
C31A C27A C28A C29A -45.8(5) . . . . ?
C22B C23B C28B C29B 57.2(6) . . . . ?
C24B C23B C28B C29B 179.2(4) . . . . ?
C22B C23B C28B C27B -178.2(4) . . . . ?
C24B C23B C28B C27B -56.2(5) . . . . ?
C26B C27B C28B C23B 59.9(5) . . . . ?
C31B C27B C28B C23B -176.3(4) . . . . ?
C32B C27B C28B C23B -60.7(5) . . . . ?
C26B C27B C28B C29B -168.7(4) . . . . ?
C31B C27B C28B C29B -45.0(4) . . . . ?
C32B C27B C28B C29B 70.7(5) . . . . ?
C22C C23C C28C C29C 57.7(6) . . . . ?
C24C C23C C28C C29C 178.9(4) . . . . ?
C22C C23C C28C C27C -179.0(4) . . . . ?
C24C C23C C28C C27C -57.8(5) . . . . ?
C26C C27C C28C C23C 64.8(5) . . . . ?
C32C C27C C28C C23C -55.4(5) . . . . ?
C31C C27C C28C C23C -172.1(4) . . . . ?
C26C C27C C28C C29C -165.6(4) . . . . ?
C32C C27C C28C C29C 74.2(5) . . . . ?
C31C C27C C28C C29C -42.5(5) . . . . ?
C22D C23D C28D C29D 57.6(6) . . . . ?
C24D C23D C28D C29D 178.3(4) . . . . ?
C22D C23D C28D C27D -177.9(4) . . . . ?
C24D C23D C28D C27D -57.3(5) . . . . ?
C26D C27D C28D C23D 62.8(5) . . . . ?
C32D C27D C28D C23D -58.2(6) . . . . ?
C31D C27D C28D C23D -175.2(4) . . . . ?
C26D C27D C28D C29D -166.6(4) . . . . ?
C32D C27D C28D C29D 72.4(5) . . . . ?
C31D C27D C28D C29D -44.5(5) . . . . ?
C23A C28A C29A C30A 164.4(5) . . . . ?
C27A C28A C29A C30A 35.2(5) . . . . ?
C23B C28B C29B C30B 159.7(4) . . . . ?
C27B C28B C29B C30B 30.0(5) . . . . ?
C23C C28C C29C C30C 155.6(5) . . . . ?
C27C C28C C29C C30C 28.1(5) . . . . ?
C23D C28D C29D C30D 161.2(5) . . . . ?
C27D C28D C29D C30D 32.1(6) . . . . ?
C28A C29A C30A C31A -10.7(6) . . . . ?
C28B C29B C30B C31B -3.0(5) . . . . ?
C28C C29C C30C C31C -2.7(6) . . . . ?
C28D C29D C30D C31D -6.8(6) . . . . ?
C29A C30A C31A C33A -146.8(4) . . . . ?
C29A C30A C31A C27A -17.2(6) . . . . ?
C26A C27A C31A C30A 152.3(5) . . . . ?
C32A C27A C31A C30A -80.1(5) . . . . ?
C28A C27A C31A C30A 37.8(5) . . . . ?
C26A C27A C31A C33A -82.2(6) . . . . ?
C32A C27A C31A C33A 45.4(6) . . . . ?
C28A C27A C31A C33A 163.3(4) . . . . ?
C29B C30B C31B C33B -153.4(4) . . . . ?
C29B C30B C31B C27B -24.5(5) . . . . ?
C26B C27B C31B C33B -78.8(6) . . . . ?
C28B C27B C31B C33B 166.6(4) . . . . ?
C32B C27B C31B C33B 49.0(6) . . . . ?
C26B C27B C31B C30B 156.5(4) . . . . ?
C28B C27B C31B C30B 42.0(5) . . . . ?
C32B C27B C31B C30B -75.6(5) . . . . ?
C26C C27C C31C C33C -82.1(6) . . . . ?
C32C C27C C31C C33C 44.9(6) . . . . ?
C28C C27C C31C C33C 163.5(5) . . . . ?
C26C C27C C31C C30C 154.0(5) . . . . ?
C32C C27C C31C C30C -78.9(5) . . . . ?
C28C C27C C31C C30C 39.6(5) . . . . ?
C29C C30C C31C C33C -150.9(5) . . . . ?
C29C C30C C31C C27C -23.4(6) . . . . ?
C29D C30D C31D C33D -149.6(5) . . . . ?
C29D C30D C31D C27D -20.3(6) . . . . ?
C26D C27D C31D C33D -83.4(6) . . . . ?
C32D C27D C31D C33D 44.3(6) . . . . ?
C28D C27D C31D C33D 162.7(4) . . . . ?
C26D C27D C31D C30D 152.8(5) . . . . ?
C32D C27D C31D C30D -79.5(5) . . . . ?
C28D C27D C31D C30D 38.9(5) . . . . ?
C30A C31A C33A C34A 176.0(5) . . . . ?
C27A C31A C33A C34A 54.8(6) . . . . ?
C30A C31A C33A C35A -61.1(6) . . . . ?
C27A C31A C33A C35A 177.6(5) . . . . ?
C30B C31B C33B C34B -175.7(4) . . . . ?
C27B C31B C33B C34B 64.3(6) . . . . ?
C30B C31B C33B C35B -49.3(6) . . . . ?
C27B C31B C33B C35B -169.4(4) . . . . ?
C27C C31C C33C C35C -163.1(5) . . . . ?
C30C C31C C33C C35C -43.8(8) . . . . ?
C27C C31C C33C C34C 64.8(7) . . . . ?
C30C C31C C33C C34C -176.0(5) . . . . ?
C27C C31C C33C C35E 171.2(7) . . . . ?
C30C C31C C33C C35E -69.5(7) . . . . ?
C30D C31D C33D C34D -178.8(5) . . . . ?
C27D C31D C33D C34D 60.9(6) . . . . ?
C30D C31D C33D C35D -53.8(6) . . . . ?
C27D C31D C33D C35D -174.1(4) . . . . ?
C34A C33A C35A C36A -73.4(6) . . . . ?
C31A C33A C35A C36A 161.8(5) . . . . ?
C34B C33B C35B C36B 68.6(6) . . . . ?
C31B C33B C35B C36B -58.4(7) . . . . ?
C34C C33C C35C C36C 58.9(9) . . . . ?
C31C C33C C35C C36C -73.2(8) . . . . ?
C35E C33C C35C C36C -27.3(9) . . . . ?
C33C C35C C36C C37C 163.8(7) . . . . ?
C35C C36C C37C C38C 170.1(7) . . . . ?
C35C C33C C35E C36E 29.7(9) . . . . ?
C34C C33C C35E C36E -76.2(11) . . . . ?
C31C C33C C35E C36E 171.4(11) . . . . ?
C33C C35E C36E C37E -162.7(14) . . . . ?
C35E C36E C37E C38C -60(2) . . . . ?
C34D C33D C35D C36D -62.6(7) . . . . ?
C31D C33D C35D C36D 171.2(5) . . . . ?
C33A C35A C36A C37A 166.2(5) . . . . ?
C33B C35B C36B C37B -173.9(5) . . . . ?
C33D C35D C36D C37D -165.8(5) . . . . ?
C35A C36A C37A C38A 178.7(7) . . . . ?
C35B C36B C37B C38B 71.4(8) . . . . ?
C35D C36D C37D C38D -177.3(5) . . . . ?
C36A C37A C38A C39A -37.8(16) . . . . ?
C36A C37A C38A C40A 177.0(7) . . . . ?
C36B C37B C38B C40B -173.0(7) . . . . ?
C36B C37B C38B C39B 63.8(7) . . . . ?
C36C C37C C38C C39C -63.8(10) . . . . ?
C36C C37C C38C C40C 166.3(7) . . . . ?
C36C C37C C38C C37E -117(2) . . . . ?
C36E C37E C38C C37C 56.4(16) . . . . ?
C36E C37E C38C C39C -76.8(14) . . . . ?
C36E C37E C38C C40C 168.5(12) . . . . ?
C36D C37D C38D C39D 63.1(7) . . . . ?
C36D C37D C38D C40D -172.1(5) . . . . ?
O41 C42 C43 C44 60.2(12) . . . . ?
O45 C46 C47 C48 179.4(5) . . . . ?
O49 C50 C51 C52 178.3(6) . . . . ?
C61B O60 C61A C62A 85(10) . . . . ?
O60 C61A C62A C63A -46(5) . . . . ?
C61A O60 C61B C62B -126(14) . . . . ?
O60 C61B C62B C63B 71(4) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF






_database_code_depnum_ccdc_archive 'CCDC 822459'
