# 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_ch247_fin3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;Methyl 16-[N'-(Pyridin-2-ylcarbonyl)hydrazono]-
ent-beyeran-19-oate
;
_chemical_name_common            ?
_chemical_formula_moiety         'C27 H37 N3 O3'
_chemical_formula_sum            'C27 H37 N3 O3'
_chemical_melting_point          458

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless

_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         451.60

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_int_tables_number      4
_chemical_absolute_configuration syn

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

_cell_length_a                   8.161(3)
_cell_length_b                   19.967(6)
_cell_length_c                   14.987(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.599(6)
_cell_angle_gamma                90.00
_cell_volume                     2430.5(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             976
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9762
_exptl_absorpt_correction_T_max  0.9841
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36785
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         28.00
_reflns_number_total             11706
_reflns_number_gt                10058
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_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)+(0.0461P)²+0.1117P] 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       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.1(7)
_refine_ls_number_reflns         11706
_refine_ls_number_parameters     611
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.0976
_refine_ls_wR_factor_gt          0.0924
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.8824(2) 1.14436(8) 0.73585(11) 0.0290(4) Uani 1 1 d . . .
H1A1 H 0.8396 1.1594 0.6750 0.035 Uiso 1 1 calc R . .
H1A2 H 0.7866 1.1333 0.7689 0.035 Uiso 1 1 calc R . .
C1B C 0.6687(2) 0.49509(10) 0.60657(11) 0.0358(4) Uani 1 1 d . . .
H1B1 H 0.5867 0.4789 0.5583 0.043 Uiso 1 1 calc R . .
H1B2 H 0.7341 0.5308 0.5809 0.043 Uiso 1 1 calc R . .
C2A C 0.9770(2) 1.20169(9) 0.78361(12) 0.0330(4) Uani 1 1 d . . .
H2A1 H 0.9062 1.2420 0.7811 0.040 Uiso 1 1 calc R . .
H2A2 H 1.0038 1.1897 0.8475 0.040 Uiso 1 1 calc R . .
C2B C 0.7828(3) 0.43754(10) 0.63679(12) 0.0427(5) Uani 1 1 d . . .
H2B1 H 0.8293 0.4181 0.5840 0.051 Uiso 1 1 calc R . .
H2B2 H 0.8752 0.4548 0.6781 0.051 Uiso 1 1 calc R . .
C3A C 1.1351(2) 1.21788(9) 0.74250(13) 0.0342(4) Uani 1 1 d . . .
H3A1 H 1.1962 1.2524 0.7798 0.041 Uiso 1 1 calc R . .
H3A2 H 1.1066 1.2373 0.6822 0.041 Uiso 1 1 calc R . .
C3B C 0.6935(3) 0.38341(10) 0.68362(12) 0.0409(5) Uani 1 1 d . . .
H3B1 H 0.7741 0.3488 0.7060 0.049 Uiso 1 1 calc R . .
H3B2 H 0.6121 0.3619 0.6394 0.049 Uiso 1 1 calc R . .
C4A C 1.2486(2) 1.15736(8) 0.73372(11) 0.0294(4) Uani 1 1 d . . .
C4B C 0.6041(2) 0.40891(9) 0.76237(11) 0.0314(4) Uani 1 1 d . . .
C5A C 1.14442(19) 1.10016(8) 0.68445(10) 0.0246(3) Uani 1 1 d . . .
H5A H 1.1037 1.1199 0.6251 0.030 Uiso 1 1 calc R . .
C5B C 0.49072(19) 0.46847(8) 0.72946(11) 0.0269(3) Uani 1 1 d . . .
H5B H 0.4116 0.4487 0.6814 0.032 Uiso 1 1 calc R . .
C6A C 1.24214(19) 1.03880(8) 0.66137(11) 0.0268(3) Uani 1 1 d . . .
H6A1 H 1.3438 1.0530 0.6357 0.032 Uiso 1 1 calc R . .
H6A2 H 1.2743 1.0127 0.7165 0.032 Uiso 1 1 calc R . .
C6B C 0.3817(2) 0.49622(9) 0.79772(12) 0.0318(4) Uani 1 1 d . . .
H6B1 H 0.3329 0.4588 0.8295 0.038 Uiso 1 1 calc R . .
H6B2 H 0.4488 0.5236 0.8426 0.038 Uiso 1 1 calc R . .
C7A C 1.13960(19) 0.99531(8) 0.59437(11) 0.0278(3) Uani 1 1 d . . .
H7A1 H 1.1149 1.0209 0.5381 0.033 Uiso 1 1 calc R . .
H7A2 H 1.2052 0.9556 0.5805 0.033 Uiso 1 1 calc R . .
C7B C 0.2455(2) 0.53889(9) 0.75068(13) 0.0343(4) Uani 1 1 d . . .
H7B1 H 0.1734 0.5099 0.7101 0.041 Uiso 1 1 calc R . .
H7B2 H 0.1779 0.5574 0.7962 0.041 Uiso 1 1 calc R . .
C8A C 0.97935(19) 0.97190(8) 0.62677(10) 0.0244(3) Uani 1 1 d . . .
C8B C 0.30709(19) 0.59619(8) 0.69669(11) 0.0278(3) Uani 1 1 d . . .
C9A C 0.88385(18) 1.03172(8) 0.66203(10) 0.0239(3) Uani 1 1 d . . .
H9A H 0.8471 1.0591 0.6079 0.029 Uiso 1 1 calc R . .
C9B C 0.4381(2) 0.57180(8) 0.63619(10) 0.0268(3) Uani 1 1 d . . .
H9B H 0.3767 0.5433 0.5893 0.032 Uiso 1 1 calc R . .
C10A C 0.98587(18) 1.08064(8) 0.72747(10) 0.0232(3) Uani 1 1 d . . .
C10B C 0.57696(19) 0.52542(8) 0.68185(10) 0.0260(3) Uani 1 1 d . . .
C11A C 0.72492(19) 1.00643(9) 0.69786(11) 0.0279(3) Uani 1 1 d . . .
H11A H 0.7534 0.9837 0.7560 0.033 Uiso 1 1 calc R . .
H11B H 0.6544 1.0453 0.7088 0.033 Uiso 1 1 calc R . .
C11B C 0.5020(2) 0.63134(9) 0.58515(11) 0.0337(4) Uani 1 1 d . . .
H11C H 0.5754 0.6587 0.6271 0.040 Uiso 1 1 calc R . .
H11D H 0.5680 0.6143 0.5380 0.040 Uiso 1 1 calc R . .
C12A C 0.62777(19) 0.95816(9) 0.63419(11) 0.0305(4) Uani 1 1 d . . .
H12A H 0.5738 0.9836 0.5828 0.037 Uiso 1 1 calc R . .
H12B H 0.5404 0.9369 0.6658 0.037 Uiso 1 1 calc R . .
C12B C 0.3637(2) 0.67582(10) 0.54173(11) 0.0387(4) Uani 1 1 d . . .
H12C H 0.3094 0.6526 0.4884 0.046 Uiso 1 1 calc R . .
H12D H 0.4120 0.7179 0.5211 0.046 Uiso 1 1 calc R . .
C13A C 0.7370(2) 0.90328(9) 0.59887(11) 0.0293(4) Uani 1 1 d . . .
C13B C 0.2336(2) 0.69300(9) 0.60561(12) 0.0354(4) Uani 1 1 d . . .
C14A C 0.8686(2) 0.93837(9) 0.55047(11) 0.0294(4) Uani 1 1 d . . .
H14A H 0.8189 0.9721 0.5076 0.035 Uiso 1 1 calc R . .
H14B H 0.9316 0.9058 0.5177 0.035 Uiso 1 1 calc R . .
C14B C 0.1635(2) 0.62706(9) 0.63643(13) 0.0364(4) Uani 1 1 d . . .
H14C H 0.1300 0.5976 0.5847 0.044 Uiso 1 1 calc R . .
H14D H 0.0673 0.6350 0.6705 0.044 Uiso 1 1 calc R . .
C15A C 1.00003(18) 0.91345(8) 0.69415(11) 0.0241(3) Uani 1 1 d . . .
H15A H 1.0968 0.8857 0.6835 0.029 Uiso 1 1 calc R . .
H15B H 1.0138 0.9303 0.7565 0.029 Uiso 1 1 calc R . .
C15B C 0.3677(2) 0.65803(8) 0.75303(10) 0.0271(3) Uani 1 1 d . . .
H15C H 0.3129 0.6605 0.8090 0.032 Uiso 1 1 calc R . .
H15D H 0.4883 0.6561 0.7686 0.032 Uiso 1 1 calc R . .
C16A C 0.84398(19) 0.87384(8) 0.67723(11) 0.0262(3) Uani 1 1 d . . .
C16B C 0.3214(2) 0.71726(9) 0.69341(11) 0.0292(4) Uani 1 1 d . . .
C17A C 0.6345(2) 0.85152(10) 0.54396(13) 0.0407(4) Uani 1 1 d . . .
H17A H 0.7073 0.8175 0.5220 0.061 Uiso 1 1 calc R . .
H17B H 0.5724 0.8735 0.4929 0.061 Uiso 1 1 calc R . .
H17C H 0.5577 0.8302 0.5816 0.061 Uiso 1 1 calc R . .
C17B C 0.1069(3) 0.74213(11) 0.56290(14) 0.0500(5) Uani 1 1 d . . .
H17D H 0.0214 0.7495 0.6034 0.075 Uiso 1 1 calc R . .
H17E H 0.0569 0.7238 0.5060 0.075 Uiso 1 1 calc R . .
H17F H 0.1609 0.7848 0.5518 0.075 Uiso 1 1 calc R . .
C18A C 1.3861(2) 1.17900(10) 0.67603(14) 0.0414(4) Uani 1 1 d . . .
H18A H 1.4393 1.2197 0.7014 0.062 Uiso 1 1 calc R . .
H18B H 1.3385 1.1880 0.6146 0.062 Uiso 1 1 calc R . .
H18C H 1.4679 1.1431 0.6754 0.062 Uiso 1 1 calc R . .
C18B C 0.4993(3) 0.35135(10) 0.79381(14) 0.0435(5) Uani 1 1 d . . .
H18D H 0.5666 0.3107 0.8014 0.065 Uiso 1 1 calc R . .
H18E H 0.4057 0.3433 0.7490 0.065 Uiso 1 1 calc R . .
H18F H 0.4587 0.3633 0.8511 0.065 Uiso 1 1 calc R . .
C19A C 1.3368(2) 1.13369(8) 0.82248(12) 0.0320(4) Uani 1 1 d . . .
C19B C 0.7310(2) 0.42472(9) 0.84030(11) 0.0337(4) Uani 1 1 d . . .
C20A C 1.02778(19) 1.05034(8) 0.82151(10) 0.0259(3) Uani 1 1 d . . .
H20A H 1.1152 1.0169 0.8193 0.039 Uiso 1 1 calc R . .
H20B H 0.9295 1.0290 0.8414 0.039 Uiso 1 1 calc R . .
H20C H 1.0653 1.0859 0.8637 0.039 Uiso 1 1 calc R . .
C20B C 0.70220(19) 0.56239(9) 0.74646(11) 0.0292(4) Uani 1 1 d . . .
H20D H 0.7983 0.5337 0.7614 0.044 Uiso 1 1 calc R . .
H20E H 0.6519 0.5736 0.8013 0.044 Uiso 1 1 calc R . .
H20F H 0.7367 0.6036 0.7181 0.044 Uiso 1 1 calc R . .
C21A C 1.3559(2) 1.14326(11) 0.98100(12) 0.0408(4) Uani 1 1 d . . .
H21A H 1.2811 1.1087 0.9997 0.061 Uiso 1 1 calc R . .
H21B H 1.3625 1.1801 1.0244 0.061 Uiso 1 1 calc R . .
H21C H 1.4657 1.1240 0.9781 0.061 Uiso 1 1 calc R . .
C21B C 0.7777(2) 0.45807(11) 0.99133(12) 0.0416(5) Uani 1 1 d . . .
H21D H 0.8387 0.4170 1.0085 0.062 Uiso 1 1 calc R . .
H21E H 0.7164 0.4727 1.0409 0.062 Uiso 1 1 calc R . .
H21F H 0.8550 0.4933 0.9775 0.062 Uiso 1 1 calc R . .
C22A C 0.8930(2) 0.74362(8) 0.83082(11) 0.0283(3) Uani 1 1 d . . .
C22B C 0.4385(2) 0.85644(8) 0.82117(11) 0.0284(4) Uani 1 1 d . . .
C23A C 1.2688(2) 0.70857(11) 1.03786(13) 0.0435(5) Uani 1 1 d . . .
H23A H 1.3520 0.7028 1.0862 0.052 Uiso 1 1 calc R . .
C23B C 0.8056(2) 0.88961(12) 1.03181(13) 0.0456(5) Uani 1 1 d . . .
H23B H 0.8904 0.8955 1.0793 0.055 Uiso 1 1 calc R . .
C24A C 1.2450(2) 0.76967(10) 0.99670(12) 0.0383(4) Uani 1 1 d . . .
H24A H 1.3154 0.8057 1.0166 0.046 Uiso 1 1 calc R . .
C24B C 0.7498(2) 0.82676(11) 1.00780(12) 0.0393(4) Uani 1 1 d . . .
H24B H 0.7965 0.7895 1.0405 0.047 Uiso 1 1 calc R . .
C25A C 1.0287(2) 0.72973(8) 0.90320(11) 0.0294(4) Uani 1 1 d . . .
C25B C 0.56811(19) 0.86867(9) 0.89710(11) 0.0274(3) Uani 1 1 d . . .
C26A C 1.0471(2) 0.66610(9) 0.93955(13) 0.0383(4) Uani 1 1 d . . .
H26A H 0.9769 0.6305 0.9180 0.046 Uiso 1 1 calc R . .
C26B C 0.6140(2) 0.93391(9) 0.91755(12) 0.0340(4) Uani 1 1 d . . .
H26B H 0.5628 0.9706 0.8856 0.041 Uiso 1 1 calc R . .
C27A C 1.1704(3) 0.65599(11) 1.00796(14) 0.0452(5) Uani 1 1 d . . .
H27A H 1.1870 0.6129 1.0341 0.054 Uiso 1 1 calc R . .
C27B C 0.7372(2) 0.94365(11) 0.98627(13) 0.0448(5) Uani 1 1 d . . .
H27B H 0.7741 0.9876 1.0018 0.054 Uiso 1 1 calc R . .
N1A N 0.80183(16) 0.82094(7) 0.71675(10) 0.0292(3) Uani 1 1 d . . .
N1B N 0.34199(17) 0.77919(7) 0.70922(9) 0.0304(3) Uani 1 1 d . . .
N2A N 0.91613(17) 0.80036(7) 0.78575(10) 0.0294(3) Uani 1 1 d . . .
N2B N 0.43467(17) 0.79311(7) 0.78995(9) 0.0279(3) Uani 1 1 d . . .
N3A N 1.12752(17) 0.78085(7) 0.92999(10) 0.0320(3) Uani 1 1 d . . .
N3B N 0.63312(17) 0.81524(8) 0.94075(9) 0.0327(3) Uani 1 1 d . . .
O1A O 1.43718(16) 1.08967(7) 0.82948(9) 0.0436(3) Uani 1 1 d . . .
O1B O 0.87655(17) 0.41752(10) 0.84005(9) 0.0629(5) Uani 1 1 d . . .
O2A O 1.29487(15) 1.16829(6) 0.89394(8) 0.0352(3) Uani 1 1 d . . .
O2B O 0.66410(15) 0.44515(7) 0.91331(8) 0.0366(3) Uani 1 1 d . . .
O3A O 0.77579(16) 0.70623(6) 0.81673(9) 0.0397(3) Uani 1 1 d . . .
O3B O 0.34683(16) 0.90106(6) 0.79225(9) 0.0423(3) Uani 1 1 d . . .
H2A H 1.000(2) 0.8256(10) 0.8053(13) 0.035(5) Uiso 1 1 d . . .
H2B H 0.512(2) 0.7671(10) 0.8102(13) 0.033(5) Uiso 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
C1A C2A 1.520(2) . ?
C1A C10A 1.539(2) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C1B C2B 1.520(3) . ?
C1B C10B 1.538(2) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
C2A C3A 1.518(3) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C2B C3B 1.514(3) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C3A C4A 1.536(2) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C3B C4B 1.534(3) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C4A C19A 1.525(2) . ?
C4A C18A 1.544(2) . ?
C4A C5A 1.565(2) . ?
C4B C19B 1.517(2) . ?
C4B C18B 1.534(3) . ?
C4B C5B 1.557(2) . ?
C5A C6A 1.520(2) . ?
C5A C10A 1.551(2) . ?
C5A H5A 1.0000 . ?
C5B C6B 1.524(2) . ?
C5B C10B 1.548(2) . ?
C5B H5B 1.0000 . ?
C6A C7A 1.516(2) . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
C6B C7B 1.518(2) . ?
C6B H6B1 0.9900 . ?
C6B H6B2 0.9900 . ?
C7A C8A 1.513(2) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C7B C8B 1.515(2) . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
C8A C14A 1.540(2) . ?
C8A C15A 1.542(2) . ?
C8A C9A 1.547(2) . ?
C8B C14B 1.537(2) . ?
C8B C9B 1.547(2) . ?
C8B C15B 1.549(2) . ?
C9A C11A 1.537(2) . ?
C9A C10A 1.565(2) . ?
C9A H9A 1.0000 . ?
C9B C11B 1.532(2) . ?
C9B C10B 1.568(2) . ?
C9B H9B 1.0000 . ?
C10A C20A 1.541(2) . ?
C10B C20B 1.528(2) . ?
C11A C12A 1.523(2) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C11B C12B 1.530(3) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12A C13A 1.539(2) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C12B C13B 1.536(3) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13A C16A 1.512(2) . ?
C13A C17A 1.520(2) . ?
C13A C14A 1.524(2) . ?
C13B C16B 1.515(2) . ?
C13B C17B 1.520(3) . ?
C13B C14B 1.525(3) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15A C16A 1.500(2) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15B C16B 1.508(2) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16A N1A 1.275(2) . ?
C16B N1B 1.267(2) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19A O1A 1.199(2) . ?
C19A O2A 1.346(2) . ?
C19B O1B 1.197(2) . ?
C19B O2B 1.334(2) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21A O2A 1.440(2) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C21B O2B 1.443(2) . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22A O3A 1.216(2) . ?
C22A N2A 1.342(2) . ?
C22A C25A 1.498(2) . ?
C22B O3B 1.216(2) . ?
C22B N2B 1.347(2) . ?
C22B C25B 1.496(2) . ?
C23A C27A 1.370(3) . ?
C23A C24A 1.372(3) . ?
C23A H23A 0.9500 . ?
C23B C27B 1.367(3) . ?
C23B C24B 1.371(3) . ?
C23B H23B 0.9500 . ?
C24A N3A 1.335(2) . ?
C24A H24A 0.9500 . ?
C24B N3B 1.335(2) . ?
C24B H24B 0.9500 . ?
C25A N3A 1.338(2) . ?
C25A C26A 1.385(2) . ?
C25B N3B 1.334(2) . ?
C25B C26B 1.381(2) . ?
C26A C27A 1.380(3) . ?
C26A H26A 0.9500 . ?
C26B C27B 1.381(3) . ?
C26B H26B 0.9500 . ?
C27A H27A 0.9500 . ?
C27B H27B 0.9500 . ?
N1A N2A 1.386(2) . ?
N1B N2B 1.3910(19) . ?
N2A H2A 0.88(2) . ?
N2B H2B 0.85(2) . ?

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
C2A C1A C10A 113.78(13) . . ?
C2A C1A H1A1 108.8 . . ?
C10A C1A H1A1 108.8 . . ?
C2A C1A H1A2 108.8 . . ?
C10A C1A H1A2 108.8 . . ?
H1A1 C1A H1A2 107.7 . . ?
C2B C1B C10B 114.01(14) . . ?
C2B C1B H1B1 108.7 . . ?
C10B C1B H1B1 108.7 . . ?
C2B C1B H1B2 108.7 . . ?
C10B C1B H1B2 108.7 . . ?
H1B1 C1B H1B2 107.6 . . ?
C3A C2A C1A 112.46(14) . . ?
C3A C2A H2A1 109.1 . . ?
C1A C2A H2A1 109.1 . . ?
C3A C2A H2A2 109.1 . . ?
C1A C2A H2A2 109.1 . . ?
H2A1 C2A H2A2 107.8 . . ?
C3B C2B C1B 111.69(16) . . ?
C3B C2B H2B1 109.3 . . ?
C1B C2B H2B1 109.3 . . ?
C3B C2B H2B2 109.3 . . ?
C1B C2B H2B2 109.3 . . ?
H2B1 C2B H2B2 107.9 . . ?
C2A C3A C4A 114.26(14) . . ?
C2A C3A H3A1 108.7 . . ?
C4A C3A H3A1 108.7 . . ?
C2A C3A H3A2 108.7 . . ?
C4A C3A H3A2 108.7 . . ?
H3A1 C3A H3A2 107.6 . . ?
C2B C3B C4B 113.98(15) . . ?
C2B C3B H3B1 108.8 . . ?
C4B C3B H3B1 108.8 . . ?
C2B C3B H3B2 108.8 . . ?
C4B C3B H3B2 108.8 . . ?
H3B1 C3B H3B2 107.7 . . ?
C19A C4A C3A 113.99(14) . . ?
C19A C4A C18A 105.54(15) . . ?
C3A C4A C18A 107.78(14) . . ?
C19A C4A C5A 111.96(13) . . ?
C3A C4A C5A 108.07(13) . . ?
C18A C4A C5A 109.34(14) . . ?
C19B C4B C3B 108.74(15) . . ?
C19B C4B C18B 106.19(14) . . ?
C3B C4B C18B 108.00(15) . . ?
C19B C4B C5B 115.15(14) . . ?
C3B C4B C5B 108.80(13) . . ?
C18B C4B C5B 109.73(15) . . ?
C6A C5A C10A 111.69(13) . . ?
C6A C5A C4A 115.00(13) . . ?
C10A C5A C4A 115.10(13) . . ?
C6A C5A H5A 104.5 . . ?
C10A C5A H5A 104.5 . . ?
C4A C5A H5A 104.5 . . ?
C6B C5B C10B 111.33(13) . . ?
C6B C5B C4B 115.66(14) . . ?
C10B C5B C4B 115.10(13) . . ?
C6B C5B H5B 104.4 . . ?
C10B C5B H5B 104.4 . . ?
C4B C5B H5B 104.4 . . ?
C7A C6A C5A 110.14(13) . . ?
C7A C6A H6A1 109.6 . . ?
C5A C6A H6A1 109.6 . . ?
C7A C6A H6A2 109.6 . . ?
C5A C6A H6A2 109.6 . . ?
H6A1 C6A H6A2 108.1 . . ?
C7B C6B C5B 109.96(14) . . ?
C7B C6B H6B1 109.7 . . ?
C5B C6B H6B1 109.7 . . ?
C7B C6B H6B2 109.7 . . ?
C5B C6B H6B2 109.7 . . ?
H6B1 C6B H6B2 108.2 . . ?
C8A C7A C6A 113.76(13) . . ?
C8A C7A H7A1 108.8 . . ?
C6A C7A H7A1 108.8 . . ?
C8A C7A H7A2 108.8 . . ?
C6A C7A H7A2 108.8 . . ?
H7A1 C7A H7A2 107.7 . . ?
C8B C7B C6B 113.94(14) . . ?
C8B C7B H7B1 108.8 . . ?
C6B C7B H7B1 108.8 . . ?
C8B C7B H7B2 108.8 . . ?
C6B C7B H7B2 108.8 . . ?
H7B1 C7B H7B2 107.7 . . ?
C7A C8A C14A 111.06(13) . . ?
C7A C8A C15A 113.66(13) . . ?
C14A C8A C15A 100.13(13) . . ?
C7A C8A C9A 110.57(13) . . ?
C14A C8A C9A 108.09(12) . . ?
C15A C8A C9A 112.79(13) . . ?
C7B C8B C14B 110.06(14) . . ?
C7B C8B C9B 111.08(14) . . ?
C14B C8B C9B 108.24(14) . . ?
C7B C8B C15B 114.56(14) . . ?
C14B C8B C15B 100.68(13) . . ?
C9B C8B C15B 111.60(13) . . ?
C11A C9A C8A 109.65(13) . . ?
C11A C9A C10A 113.68(13) . . ?
C8A C9A C10A 116.16(12) . . ?
C11A C9A H9A 105.4 . . ?
C8A C9A H9A 105.4 . . ?
C10A C9A H9A 105.4 . . ?
C11B C9B C8B 109.67(14) . . ?
C11B C9B C10B 114.20(14) . . ?
C8B C9B C10B 116.21(13) . . ?
C11B C9B H9B 105.2 . . ?
C8B C9B H9B 105.2 . . ?
C10B C9B H9B 105.2 . . ?
C1A C10A C20A 108.93(13) . . ?
C1A C10A C5A 108.24(13) . . ?
C20A C10A C5A 111.05(12) . . ?
C1A C10A C9A 107.72(12) . . ?
C20A C10A C9A 112.65(13) . . ?
C5A C10A C9A 108.11(12) . . ?
C20B C10B C1B 108.16(14) . . ?
C20B C10B C5B 111.66(13) . . ?
C1B C10B C5B 108.95(14) . . ?
C20B C10B C9B 113.67(13) . . ?
C1B C10B C9B 107.16(13) . . ?
C5B C10B C9B 107.07(13) . . ?
C12A C11A C9A 113.23(14) . . ?
C12A C11A H11A 108.9 . . ?
C9A C11A H11A 108.9 . . ?
C12A C11A H11B 108.9 . . ?
C9A C11A H11B 108.9 . . ?
H11A C11A H11B 107.7 . . ?
C12B C11B C9B 112.95(15) . . ?
C12B C11B H11C 109.0 . . ?
C9B C11B H11C 109.0 . . ?
C12B C11B H11D 109.0 . . ?
C9B C11B H11D 109.0 . . ?
H11C C11B H11D 107.8 . . ?
C11A C12A C13A 112.49(13) . . ?
C11A C12A H12A 109.1 . . ?
C13A C12A H12A 109.1 . . ?
C11A C12A H12B 109.1 . . ?
C13A C12A H12B 109.1 . . ?
H12A C12A H12B 107.8 . . ?
C11B C12B C13B 112.98(14) . . ?
C11B C12B H12C 109.0 . . ?
C13B C12B H12C 109.0 . . ?
C11B C12B H12D 109.0 . . ?
C13B C12B H12D 109.0 . . ?
H12C C12B H12D 107.8 . . ?
C16A C13A C17A 113.69(15) . . ?
C16A C13A C14A 99.67(12) . . ?
C17A C13A C14A 115.53(15) . . ?
C16A C13A C12A 108.64(13) . . ?
C17A C13A C12A 111.33(14) . . ?
C14A C13A C12A 107.17(14) . . ?
C16B C13B C17B 113.81(15) . . ?
C16B C13B C14B 99.93(14) . . ?
C17B C13B C14B 115.12(16) . . ?
C16B C13B C12B 108.43(15) . . ?
C17B C13B C12B 111.39(16) . . ?
C14B C13B C12B 107.37(15) . . ?
C13A C14A C8A 103.67(13) . . ?
C13A C14A H14A 111.0 . . ?
C8A C14A H14A 111.0 . . ?
C13A C14A H14B 111.0 . . ?
C8A C14A H14B 111.0 . . ?
H14A C14A H14B 109.0 . . ?
C13B C14B C8B 103.71(13) . . ?
C13B C14B H14C 111.0 . . ?
C8B C14B H14C 111.0 . . ?
C13B C14B H14D 111.0 . . ?
C8B C14B H14D 111.0 . . ?
H14C C14B H14D 109.0 . . ?
C16A C15A C8A 104.58(12) . . ?
C16A C15A H15A 110.8 . . ?
C8A C15A H15A 110.8 . . ?
C16A C15A H15B 110.8 . . ?
C8A C15A H15B 110.8 . . ?
H15A C15A H15B 108.9 . . ?
C16B C15B C8B 104.70(12) . . ?
C16B C15B H15C 110.8 . . ?
C8B C15B H15C 110.8 . . ?
C16B C15B H15D 110.8 . . ?
C8B C15B H15D 110.8 . . ?
H15C C15B H15D 108.9 . . ?
N1A C16A C15A 128.45(15) . . ?
N1A C16A C13A 121.42(14) . . ?
C15A C16A C13A 110.05(14) . . ?
N1B C16B C15B 129.31(15) . . ?
N1B C16B C13B 121.15(15) . . ?
C15B C16B C13B 109.51(14) . . ?
C13A C17A H17A 109.5 . . ?
C13A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C13A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C13B C17B H17D 109.5 . . ?
C13B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C13B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C4A C18A H18A 109.5 . . ?
C4A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C4A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C4B C18B H18D 109.5 . . ?
C4B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C4B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
O1A C19A O2A 122.07(17) . . ?
O1A C19A C4A 124.34(16) . . ?
O2A C19A C4A 113.56(15) . . ?
O1B C19B O2B 121.70(16) . . ?
O1B C19B C4B 125.17(17) . . ?
O2B C19B C4B 113.06(15) . . ?
C10A C20A H20A 109.5 . . ?
C10A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C10A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C10B C20B H20D 109.5 . . ?
C10B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C10B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
O2A C21A H21A 109.5 . . ?
O2A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
O2A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
O2B C21B H21D 109.5 . . ?
O2B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
O2B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
O3A C22A N2A 125.30(16) . . ?
O3A C22A C25A 121.70(15) . . ?
N2A C22A C25A 113.00(14) . . ?
O3B C22B N2B 124.82(15) . . ?
O3B C22B C25B 121.08(15) . . ?
N2B C22B C25B 114.10(14) . . ?
C27A C23A C24A 118.78(18) . . ?
C27A C23A H23A 120.6 . . ?
C24A C23A H23A 120.6 . . ?
C27B C23B C24B 118.85(18) . . ?
C27B C23B H23B 120.6 . . ?
C24B C23B H23B 120.6 . . ?
N3A C24A C23A 123.03(19) . . ?
N3A C24A H24A 118.5 . . ?
C23A C24A H24A 118.5 . . ?
N3B C24B C23B 123.3(2) . . ?
N3B C24B H24B 118.3 . . ?
C23B C24B H24B 118.3 . . ?
N3A C25A C26A 122.86(17) . . ?
N3A C25A C22A 117.21(15) . . ?
C26A C25A C22A 119.93(16) . . ?
N3B C25B C26B 123.99(15) . . ?
N3B C25B C22B 117.39(15) . . ?
C26B C25B C22B 118.61(16) . . ?
C27A C26A C25A 118.03(19) . . ?
C27A C26A H26A 121.0 . . ?
C25A C26A H26A 121.0 . . ?
C27B C26B C25B 117.39(18) . . ?
C27B C26B H26B 121.3 . . ?
C25B C26B H26B 121.3 . . ?
C23A C27A C26A 119.52(18) . . ?
C23A C27A H27A 120.2 . . ?
C26A C27A H27A 120.2 . . ?
C23B C27B C26B 119.57(19) . . ?
C23B C27B H27B 120.2 . . ?
C26B C27B H27B 120.2 . . ?
C16A N1A N2A 113.57(13) . . ?
C16B N1B N2B 114.12(14) . . ?
C22A N2A N1A 120.58(14) . . ?
C22A N2A H2A 117.4(13) . . ?
N1A N2A H2A 121.7(13) . . ?
C22B N2B N1B 118.81(14) . . ?
C22B N2B H2B 117.2(13) . . ?
N1B N2B H2B 120.7(13) . . ?
C24A N3A C25A 117.73(16) . . ?
C25B N3B C24B 116.84(16) . . ?
C19A O2A C21A 116.76(15) . . ?
C19B O2B C21B 115.94(14) . . ?

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
C10A C1A C2A C3A 53.22(19) . . . . ?
C10B C1B C2B C3B 53.9(2) . . . . ?
C1A C2A C3A C4A -53.0(2) . . . . ?
C1B C2B C3B C4B -54.3(2) . . . . ?
C2A C3A C4A C19A -73.30(19) . . . . ?
C2A C3A C4A C18A 169.91(16) . . . . ?
C2A C3A C4A C5A 51.85(19) . . . . ?
C2B C3B C4B C19B -73.51(19) . . . . ?
C2B C3B C4B C18B 171.67(16) . . . . ?
C2B C3B C4B C5B 52.6(2) . . . . ?
C19A C4A C5A C6A -59.78(18) . . . . ?
C3A C4A C5A C6A 173.87(14) . . . . ?
C18A C4A C5A C6A 56.82(19) . . . . ?
C19A C4A C5A C10A 72.18(17) . . . . ?
C3A C4A C5A C10A -54.16(17) . . . . ?
C18A C4A C5A C10A -171.22(14) . . . . ?
C19B C4B C5B C6B -62.50(19) . . . . ?
C3B C4B C5B C6B 175.18(15) . . . . ?
C18B C4B C5B C6B 57.21(18) . . . . ?
C19B C4B C5B C10B 69.62(18) . . . . ?
C3B C4B C5B C10B -52.71(18) . . . . ?
C18B C4B C5B C10B -170.67(14) . . . . ?
C10A C5A C6A C7A 60.85(17) . . . . ?
C4A C5A C6A C7A -165.59(13) . . . . ?
C10B C5B C6B C7B 62.42(17) . . . . ?
C4B C5B C6B C7B -163.73(14) . . . . ?
C5A C6A C7A C8A -58.26(18) . . . . ?
C5B C6B C7B C8B -57.0(2) . . . . ?
C6A C7A C8A C14A 170.41(14) . . . . ?
C6A C7A C8A C15A -77.60(17) . . . . ?
C6A C7A C8A C9A 50.42(18) . . . . ?
C6B C7B C8B C14B 168.17(15) . . . . ?
C6B C7B C8B C9B 48.32(19) . . . . ?
C6B C7B C8B C15B -79.26(19) . . . . ?
C7A C8A C9A C11A -177.85(13) . . . . ?
C14A C8A C9A C11A 60.40(16) . . . . ?
C15A C8A C9A C11A -49.35(16) . . . . ?
C7A C8A C9A C10A -47.27(17) . . . . ?
C14A C8A C9A C10A -169.02(13) . . . . ?
C15A C8A C9A C10A 81.22(16) . . . . ?
C7B C8B C9B C11B -178.03(14) . . . . ?
C14B C8B C9B C11B 61.04(17) . . . . ?
C15B C8B C9B C11B -48.85(17) . . . . ?
C7B C8B C9B C10B -46.65(18) . . . . ?
C14B C8B C9B C10B -167.58(13) . . . . ?
C15B C8B C9B C10B 82.53(17) . . . . ?
C2A C1A C10A C20A 68.09(17) . . . . ?
C2A C1A C10A C5A -52.76(18) . . . . ?
C2A C1A C10A C9A -169.44(13) . . . . ?
C6A C5A C10A C1A -171.81(13) . . . . ?
C4A C5A C10A C1A 54.68(17) . . . . ?
C6A C5A C10A C20A 68.66(17) . . . . ?
C4A C5A C10A C20A -64.85(17) . . . . ?
C6A C5A C10A C9A -55.39(16) . . . . ?
C4A C5A C10A C9A 171.10(12) . . . . ?
C11A C9A C10A C1A -65.06(16) . . . . ?
C8A C9A C10A C1A 166.30(13) . . . . ?
C11A C9A C10A C20A 55.10(17) . . . . ?
C8A C9A C10A C20A -73.54(16) . . . . ?
C11A C9A C10A C5A 178.18(12) . . . . ?
C8A C9A C10A C5A 49.54(17) . . . . ?
C2B C1B C10B C20B 69.6(2) . . . . ?
C2B C1B C10B C5B -52.0(2) . . . . ?
C2B C1B C10B C9B -167.50(15) . . . . ?
C6B C5B C10B C20B 67.10(17) . . . . ?
C4B C5B C10B C20B -67.02(17) . . . . ?
C6B C5B C10B C1B -173.50(13) . . . . ?
C4B C5B C10B C1B 52.38(17) . . . . ?
C6B C5B C10B C9B -57.92(16) . . . . ?
C4B C5B C10B C9B 167.96(12) . . . . ?
C11B C9B C10B C20B 56.42(18) . . . . ?
C8B C9B C10B C20B -72.82(18) . . . . ?
C11B C9B C10B C1B -63.03(17) . . . . ?
C8B C9B C10B C1B 167.74(14) . . . . ?
C11B C9B C10B C5B -179.79(13) . . . . ?
C8B C9B C10B C5B 50.98(17) . . . . ?
C8A C9A C11A C12A -47.36(17) . . . . ?
C10A C9A C11A C12A -179.25(12) . . . . ?
C8B C9B C11B C12B -47.30(18) . . . . ?
C10B C9B C11B C12B -179.73(13) . . . . ?
C9A C11A C12A C13A 47.45(19) . . . . ?
C9B C11B C12B C13B 46.9(2) . . . . ?
C11A C12A C13A C16A 47.75(19) . . . . ?
C11A C12A C13A C17A 173.69(15) . . . . ?
C11A C12A C13A C14A -59.09(17) . . . . ?
C11B C12B C13B C16B 49.0(2) . . . . ?
C11B C12B C13B C17B 174.93(16) . . . . ?
C11B C12B C13B C14B -58.19(18) . . . . ?
C16A C13A C14A C8A -43.05(15) . . . . ?
C17A C13A C14A C8A -165.26(14) . . . . ?
C12A C13A C14A C8A 70.03(15) . . . . ?
C7A C8A C14A C13A 166.39(13) . . . . ?
C15A C8A C14A C13A 46.02(15) . . . . ?
C9A C8A C14A C13A -72.16(15) . . . . ?
C16B C13B C14B C8B -43.72(17) . . . . ?
C17B C13B C14B C8B -166.04(15) . . . . ?
C12B C13B C14B C8B 69.30(17) . . . . ?
C7B C8B C14B C13B 166.19(14) . . . . ?
C9B C8B C14B C13B -72.24(17) . . . . ?
C15B C8B C14B C13B 44.92(16) . . . . ?
C7A C8A C15A C16A -148.30(13) . . . . ?
C14A C8A C15A C16A -29.83(15) . . . . ?
C9A C8A C15A C16A 84.83(15) . . . . ?
C7B C8B C15B C16B -145.61(14) . . . . ?
C14B C8B C15B C16B -27.59(16) . . . . ?
C9B C8B C15B C16B 87.07(15) . . . . ?
C8A C15A C16A N1A -179.42(16) . . . . ?
C8A C15A C16A C13A 3.88(17) . . . . ?
C17A C13A C16A N1A -29.4(2) . . . . ?
C14A C13A C16A N1A -152.96(15) . . . . ?
C12A C13A C16A N1A 95.11(19) . . . . ?
C17A C13A C16A C15A 147.53(15) . . . . ?
C14A C13A C16A C15A 24.01(16) . . . . ?
C12A C13A C16A C15A -87.91(16) . . . . ?
C8B C15B C16B N1B 178.79(18) . . . . ?
C8B C15B C16B C13B 1.07(18) . . . . ?
C17B C13B C16B N1B -28.6(3) . . . . ?
C14B C13B C16B N1B -151.89(17) . . . . ?
C12B C13B C16B N1B 95.91(19) . . . . ?
C17B C13B C16B C15B 149.30(17) . . . . ?
C14B C13B C16B C15B 26.05(17) . . . . ?
C12B C13B C16B C15B -86.14(17) . . . . ?
C3A C4A C19A O1A -175.79(16) . . . . ?
C18A C4A C19A O1A -57.7(2) . . . . ?
C5A C4A C19A O1A 61.2(2) . . . . ?
C3A C4A C19A O2A 2.54(19) . . . . ?
C18A C4A C19A O2A 120.61(15) . . . . ?
C5A C4A C19A O2A -120.52(14) . . . . ?
C3B C4B C19B O1B -0.9(3) . . . . ?
C18B C4B C19B O1B 115.1(2) . . . . ?
C5B C4B C19B O1B -123.2(2) . . . . ?
C3B C4B C19B O2B -177.81(15) . . . . ?
C18B C4B C19B O2B -61.81(19) . . . . ?
C5B C4B C19B O2B 59.8(2) . . . . ?
C27A C23A C24A N3A 1.6(3) . . . . ?
C27B C23B C24B N3B 1.2(3) . . . . ?
O3A C22A C25A N3A -162.46(16) . . . . ?
N2A C22A C25A N3A 17.2(2) . . . . ?
O3A C22A C25A C26A 17.4(2) . . . . ?
N2A C22A C25A C26A -162.94(15) . . . . ?
O3B C22B C25B N3B 162.37(16) . . . . ?
N2B C22B C25B N3B -17.4(2) . . . . ?
O3B C22B C25B C26B -18.0(2) . . . . ?
N2B C22B C25B C26B 162.19(15) . . . . ?
N3A C25A C26A C27A 1.8(3) . . . . ?
C22A C25A C26A C27A -178.04(15) . . . . ?
N3B C25B C26B C27B 1.4(3) . . . . ?
C22B C25B C26B C27B -178.18(15) . . . . ?
C24A C23A C27A C26A -2.0(3) . . . . ?
C25A C26A C27A C23A 0.4(3) . . . . ?
C24B C23B C27B C26B 0.1(3) . . . . ?
C25B C26B C27B C23B -1.3(3) . . . . ?
C15A C16A N1A N2A 2.3(2) . . . . ?
C13A C16A N1A N2A 178.69(14) . . . . ?
C15B C16B N1B N2B 6.8(3) . . . . ?
C13B C16B N1B N2B -175.69(15) . . . . ?
O3A C22A N2A N1A 0.0(3) . . . . ?
C25A C22A N2A N1A -179.70(13) . . . . ?
C16A N1A N2A C22A -176.71(15) . . . . ?
O3B C22B N2B N1B 12.5(3) . . . . ?
C25B C22B N2B N1B -167.73(14) . . . . ?
C16B N1B N2B C22B -167.85(15) . . . . ?
C23A C24A N3A C25A 0.5(3) . . . . ?
C26A C25A N3A C24A -2.2(2) . . . . ?
C22A C25A N3A C24A 177.60(15) . . . . ?
C26B C25B N3B C24B -0.3(2) . . . . ?
C22B C25B N3B C24B 179.35(15) . . . . ?
C23B C24B N3B C25B -1.1(3) . . . . ?
O1A C19A O2A C21A -9.7(2) . . . . ?
C4A C19A O2A C21A 171.93(14) . . . . ?
O1B C19B O2B C21B 0.1(3) . . . . ?
C4B C19B O2B C21B 177.22(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.036

_database_code_depnum_ccdc_archive 'CCDC 973306'
#######################################################################
#
#                 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_k115_fin

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;Methyl 16-[N'-(pyridin-4-ylcarbonyl)hydrazono]-
ent-beyeran-19-oate
;
_chemical_name_common            ?
_chemical_formula_moiety         'C27 H37 N3 O3'
_chemical_formula_sum            'C27 H37 N3 O3'
_chemical_melting_point          548

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless

_diffrn_ambient_temperature      296(2)
_chemical_formula_weight         451.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_int_tables_number      4
_chemical_absolute_configuration rmad

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

_cell_length_a                   8.1092(2)
_cell_length_b                   19.7095(7)
_cell_length_c                   15.5832(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.140(2)
_cell_angle_gamma                90.00
_cell_volume                     2486.90(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             976
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7883
_exptl_absorpt_correction_T_max  0.9694
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27709
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.62
_diffrn_reflns_theta_max         69.95
_reflns_number_total             8548
_reflns_number_gt                7937
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_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)+(0.0536P)²+0.2150P] 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       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.17(15)
_refine_ls_number_reflns         8548
_refine_ls_number_parameters     611
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0931
_refine_ls_wR_factor_gt          0.0900
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.002

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
C1A C 0.8224(2) 1.14743(10) 0.72434(16) 0.0632(5) Uani 1 1 d . . .
H1A1 H 0.7715 1.1612 0.6693 0.076 Uiso 1 1 calc R . .
H1A2 H 0.7347 1.1341 0.7608 0.076 Uiso 1 1 calc R . .
C1B C 0.6555(3) 0.48955(12) 0.60957(14) 0.0697(6) Uani 1 1 d . . .
H1B1 H 0.5687 0.4716 0.5707 0.084 Uiso 1 1 calc R . .
H1B2 H 0.7130 0.5244 0.5790 0.084 Uiso 1 1 calc R . .
C2A C 0.9140(3) 1.20785(11) 0.76504(18) 0.0725(6) Uani 1 1 d . . .
H2A1 H 0.8383 1.2457 0.7691 0.087 Uiso 1 1 calc R . .
H2A2 H 0.9548 1.1960 0.8228 0.087 Uiso 1 1 calc R . .
C2B C 0.7763(4) 0.43270(14) 0.63378(17) 0.0860(8) Uani 1 1 d . . .
H2B1 H 0.8164 0.4127 0.5820 0.103 Uiso 1 1 calc R . .
H2B2 H 0.8704 0.4512 0.6671 0.103 Uiso 1 1 calc R . .
C3A C 1.0578(3) 1.22905(11) 0.71266(18) 0.0729(6) Uani 1 1 d . . .
H3A1 H 1.1159 1.2662 0.7418 0.087 Uiso 1 1 calc R . .
H3A2 H 1.0151 1.2456 0.6572 0.087 Uiso 1 1 calc R . .
C3B C 0.6949(4) 0.37844(12) 0.68555(16) 0.0798(7) Uani 1 1 d . . .
H3B1 H 0.7758 0.3437 0.7011 0.096 Uiso 1 1 calc R . .
H3B2 H 0.6074 0.3574 0.6499 0.096 Uiso 1 1 calc R . .
C4A C 1.1807(2) 1.17132(10) 0.69858(14) 0.0582(5) Uani 1 1 d . . .
C4B C 0.6221(3) 0.40564(10) 0.76770(13) 0.0590(5) Uani 1 1 d . . .
C5A C 1.0843(2) 1.10945(9) 0.65969(12) 0.0496(4) Uani 1 1 d . . .
H5A H 1.0343 1.1263 0.6051 0.060 Uiso 1 1 calc R . .
C5B C 0.5023(2) 0.46497(9) 0.74217(12) 0.0485(4) Uani 1 1 d . . .
H5B H 0.4185 0.4438 0.7031 0.058 Uiso 1 1 calc R . .
C6A C 1.1888(2) 1.04902(10) 0.63411(12) 0.0507(4) Uani 1 1 d . . .
H6A1 H 1.2839 1.0651 0.6049 0.061 Uiso 1 1 calc R . .
H6A2 H 1.2286 1.0248 0.6853 0.061 Uiso 1 1 calc R . .
C6B C 0.4033(2) 0.49444(10) 0.81371(13) 0.0535(4) Uani 1 1 d . . .
H6B1 H 0.3653 0.4581 0.8496 0.064 Uiso 1 1 calc R . .
H6B2 H 0.4728 0.5244 0.8493 0.064 Uiso 1 1 calc R . .
C7A C 1.0883(2) 1.00139(11) 0.57545(12) 0.0532(4) Uani 1 1 d . . .
H7A1 H 1.1571 0.9632 0.5610 0.064 Uiso 1 1 calc R . .
H7A2 H 1.0568 1.0251 0.5225 0.064 Uiso 1 1 calc R . .
C7B C 0.2569(2) 0.53342(10) 0.77516(13) 0.0551(5) Uani 1 1 d . . .
H7B1 H 0.1955 0.5520 0.8214 0.066 Uiso 1 1 calc R . .
H7B2 H 0.1846 0.5022 0.7431 0.066 Uiso 1 1 calc R . .
C8A C 0.9330(2) 0.97463(9) 0.61466(11) 0.0443(4) Uani 1 1 d . . .
C8B C 0.30263(19) 0.59105(9) 0.71583(11) 0.0447(4) Uani 1 1 d . . .
C9A C 0.8339(2) 1.03359(9) 0.65271(11) 0.0448(4) Uani 1 1 d . . .
H9A H 0.7909 1.0598 0.6030 0.054 Uiso 1 1 calc R . .
C9B C 0.4274(2) 0.56655(9) 0.65057(11) 0.0455(4) Uani 1 1 d . . .
H9B H 0.3638 0.5366 0.6109 0.055 Uiso 1 1 calc R . .
C10A C 0.9347(2) 1.08547(9) 0.71063(11) 0.0449(4) Uani 1 1 d . . .
C10B C 0.5758(2) 0.52233(9) 0.68724(12) 0.0467(4) Uani 1 1 d . . .
C11A C 0.6802(2) 1.00582(10) 0.69469(13) 0.0506(4) Uani 1 1 d . . .
H11A H 0.7143 0.9852 0.7493 0.061 Uiso 1 1 calc R . .
H11B H 0.6073 1.0434 0.7062 0.061 Uiso 1 1 calc R . .
C11B C 0.4780(2) 0.62687(10) 0.59547(13) 0.0556(5) Uani 1 1 d . . .
H11C H 0.5515 0.6561 0.6299 0.067 Uiso 1 1 calc R . .
H11D H 0.5384 0.6101 0.5478 0.067 Uiso 1 1 calc R . .
C12A C 0.5848(2) 0.95355(10) 0.63951(13) 0.0539(4) Uani 1 1 d . . .
H12A H 0.5245 0.9767 0.5926 0.065 Uiso 1 1 calc R . .
H12B H 0.5049 0.9313 0.6741 0.065 Uiso 1 1 calc R . .
C12B C 0.3300(3) 0.66874(11) 0.55990(12) 0.0615(5) Uani 1 1 d . . .
H12C H 0.2746 0.6440 0.5128 0.074 Uiso 1 1 calc R . .
H12D H 0.3701 0.7110 0.5370 0.074 Uiso 1 1 calc R . .
C13A C 0.6974(2) 0.89973(10) 0.60237(12) 0.0498(4) Uani 1 1 d . . .
C13B C 0.2042(2) 0.68475(10) 0.62749(12) 0.0550(5) Uani 1 1 d . . .
C14A C 0.8201(2) 0.93692(10) 0.54807(12) 0.0532(4) Uani 1 1 d . . .
H14A H 0.7637 0.9685 0.5088 0.064 Uiso 1 1 calc R . .
H14B H 0.8828 0.9051 0.5153 0.064 Uiso 1 1 calc R . .
C14B C 0.1482(2) 0.61776(10) 0.66490(14) 0.0578(5) Uani 1 1 d . . .
H14C H 0.1127 0.5864 0.6196 0.069 Uiso 1 1 calc R . .
H14D H 0.0580 0.6248 0.7023 0.069 Uiso 1 1 calc R . .
C15A C 0.9680(2) 0.91702(9) 0.68020(11) 0.0443(4) Uani 1 1 d . . .
H15A H 1.0631 0.8906 0.6651 0.053 Uiso 1 1 calc R . .
H15B H 0.9886 0.9352 0.7376 0.053 Uiso 1 1 calc R . .
C15B C 0.36247(19) 0.65675(9) 0.76310(11) 0.0442(4) Uani 1 1 d . . .
H15C H 0.3185 0.6594 0.8197 0.053 Uiso 1 1 calc R . .
H15D H 0.4821 0.6581 0.7693 0.053 Uiso 1 1 calc R . .
C16A C 0.8140(2) 0.87424(9) 0.67518(11) 0.0436(4) Uani 1 1 d . . .
C16B C 0.2969(2) 0.71415(9) 0.70644(11) 0.0452(4) Uani 1 1 d . . .
C17A C 0.5986(3) 0.84356(12) 0.55630(14) 0.0675(6) Uani 1 1 d . . .
H17A H 0.6727 0.8095 0.5371 0.101 Uiso 1 1 calc R . .
H17B H 0.5363 0.8622 0.5077 0.101 Uiso 1 1 calc R . .
H17C H 0.5245 0.8235 0.5951 0.101 Uiso 1 1 calc R . .
C17B C 0.0654(3) 0.72970(13) 0.58968(17) 0.0786(7) Uani 1 1 d . . .
H17D H 0.0121 0.7076 0.5408 0.118 Uiso 1 1 calc R . .
H17E H 0.1103 0.7723 0.5722 0.118 Uiso 1 1 calc R . .
H17F H -0.0137 0.7375 0.6323 0.118 Uiso 1 1 calc R . .
C18A C 1.3084(3) 1.19624(13) 0.63500(18) 0.0793(7) Uani 1 1 d . . .
H18A H 1.3575 1.2378 0.6558 0.119 Uiso 1 1 calc R . .
H18B H 1.2540 1.2038 0.5796 0.119 Uiso 1 1 calc R . .
H18C H 1.3929 1.1625 0.6303 0.119 Uiso 1 1 calc R . .
C18B C 0.5257(3) 0.34738(12) 0.80801(16) 0.0751(6) Uani 1 1 d . . .
H18D H 0.4248 0.3395 0.7743 0.113 Uiso 1 1 calc R . .
H18E H 0.5008 0.3595 0.8655 0.113 Uiso 1 1 calc R . .
H18F H 0.5916 0.3069 0.8092 0.113 Uiso 1 1 calc R . .
C19A C 1.2847(2) 1.15315(10) 0.77985(14) 0.0566(5) Uani 1 1 d . . .
C19B C 0.7630(3) 0.42211(12) 0.83311(15) 0.0671(6) Uani 1 1 d . . .
C20A C 0.9907(2) 1.05700(10) 0.79968(12) 0.0503(4) Uani 1 1 d . . .
H20A H 1.0767 1.0242 0.7934 0.076 Uiso 1 1 calc R . .
H20B H 0.8987 1.0357 0.8251 0.076 Uiso 1 1 calc R . .
H20C H 1.0315 1.0933 0.8359 0.076 Uiso 1 1 calc R . .
C20B C 0.7066(2) 0.56364(11) 0.73925(14) 0.0577(5) Uani 1 1 d . . .
H20D H 0.8014 0.5357 0.7527 0.087 Uiso 1 1 calc R . .
H20E H 0.6616 0.5791 0.7915 0.087 Uiso 1 1 calc R . .
H20F H 0.7386 0.6020 0.7061 0.087 Uiso 1 1 calc R . .
C21A C 1.3585(4) 1.17888(18) 0.9242(2) 0.1049(10) Uani 1 1 d . . .
H21A H 1.3400 1.1325 0.9398 0.157 Uiso 1 1 calc R . .
H21B H 1.3255 1.2082 0.9694 0.157 Uiso 1 1 calc R . .
H21C H 1.4736 1.1856 0.9155 0.157 Uiso 1 1 calc R . .
C21B C 0.8376(3) 0.47183(16) 0.96805(18) 0.0883(8) Uani 1 1 d . . .
H21D H 0.8501 0.4347 1.0077 0.133 Uiso 1 1 calc R . .
H21E H 0.8045 0.5117 0.9981 0.133 Uiso 1 1 calc R . .
H21F H 0.9408 0.4802 0.9426 0.133 Uiso 1 1 calc R . .
C22A C 0.85384(19) 0.75144(8) 0.83436(11) 0.0419(4) Uani 1 1 d . . .
C22B C 0.36228(19) 0.85680(8) 0.82833(11) 0.0414(4) Uani 1 1 d . . .
C23A C 1.2076(3) 0.74163(15) 1.00186(16) 0.0771(7) Uani 1 1 d . . .
H23A H 1.2799 0.7708 1.0320 0.092 Uiso 1 1 calc R . .
C23B C 0.7270(2) 0.89665(13) 0.98320(13) 0.0625(5) Uani 1 1 d . . .
H23B H 0.8051 0.8739 1.0184 0.075 Uiso 1 1 calc R . .
C24A C 1.0938(2) 0.77006(11) 0.94254(13) 0.0583(5) Uani 1 1 d . . .
H24A H 1.0914 0.8166 0.9328 0.070 Uiso 1 1 calc R . .
C24B C 0.6112(2) 0.85788(10) 0.93549(11) 0.0510(4) Uani 1 1 d . . .
H24B H 0.6132 0.8108 0.9382 0.061 Uiso 1 1 calc R . .
C25A C 0.98484(19) 0.72748(9) 0.89869(11) 0.0429(4) Uani 1 1 d . . .
C25B C 0.49335(18) 0.89151(9) 0.88406(10) 0.0409(3) Uani 1 1 d . . .
C26A C 0.9939(2) 0.65924(10) 0.91736(12) 0.0534(4) Uani 1 1 d . . .
H26A H 0.9199 0.6290 0.8902 0.064 Uiso 1 1 calc R . .
C26B C 0.4956(2) 0.96146(9) 0.88427(12) 0.0497(4) Uani 1 1 d . . .
H26B H 0.4160 0.9858 0.8520 0.060 Uiso 1 1 calc R . .
C27A C 1.1134(3) 0.63602(12) 0.97661(14) 0.0659(5) Uani 1 1 d . . .
H27A H 1.1188 0.5897 0.9875 0.079 Uiso 1 1 calc R . .
C27B C 0.6180(2) 0.99491(11) 0.93320(13) 0.0590(5) Uani 1 1 d . . .
H27B H 0.6190 1.0421 0.9318 0.071 Uiso 1 1 calc R . .
N1A N 0.77448(16) 0.82426(8) 0.72094(9) 0.0460(3) Uani 1 1 d . . .
N1B N 0.30195(17) 0.77772(8) 0.71865(10) 0.0492(4) Uani 1 1 d . . .
N2A N 0.89267(17) 0.80414(7) 0.78494(9) 0.0438(3) Uani 1 1 d . . .
N2B N 0.40352(17) 0.79893(8) 0.79041(10) 0.0460(3) Uani 1 1 d . . .
N3A N 1.2206(2) 0.67604(11) 1.01865(13) 0.0754(5) Uani 1 1 d . . .
N3B N 0.7333(2) 0.96392(10) 0.98171(11) 0.0637(4) Uani 1 1 d . . .
O1A O 1.38186(19) 1.10657(8) 0.78572(11) 0.0737(4) Uani 1 1 d . . .
O1B O 0.9032(2) 0.40458(14) 0.82717(16) 0.1180(8) Uani 1 1 d . . .
O2A O 1.2628(2) 1.19447(8) 0.84596(12) 0.0782(4) Uani 1 1 d . . .
O2B O 0.71312(18) 0.45515(9) 0.90155(10) 0.0743(4) Uani 1 1 d . . .
O3A O 0.71837(14) 0.72337(7) 0.82999(9) 0.0566(3) Uani 1 1 d . . .
O3B O 0.22410(14) 0.88204(6) 0.81902(9) 0.0551(3) Uani 1 1 d . . .
H2A H 0.993(3) 0.8211(10) 0.7860(13) 0.050(5) Uiso 1 1 d . . .
H2B H 0.504(3) 0.7811(12) 0.7920(15) 0.064(6) Uiso 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
C1A C2A 1.523(3) . ?
C1A C10A 1.545(2) . ?
C1A H1A1 0.9700 . ?
C1A H1A2 0.9700 . ?
C1B C2B 1.523(3) . ?
C1B C10B 1.544(3) . ?
C1B H1B1 0.9700 . ?
C1B H1B2 0.9700 . ?
C2A C3A 1.518(3) . ?
C2A H2A1 0.9700 . ?
C2A H2A2 0.9700 . ?
C2B C3B 1.513(4) . ?
C2B H2B1 0.9700 . ?
C2B H2B2 0.9700 . ?
C3A C4A 1.536(3) . ?
C3A H3A1 0.9700 . ?
C3A H3A2 0.9700 . ?
C3B C4B 1.536(3) . ?
C3B H3B1 0.9700 . ?
C3B H3B2 0.9700 . ?
C4A C19A 1.526(3) . ?
C4A C18A 1.552(3) . ?
C4A C5A 1.553(3) . ?
C4B C19B 1.524(3) . ?
C4B C18B 1.542(3) . ?
C4B C5B 1.558(3) . ?
C5A C6A 1.527(3) . ?
C5A C10A 1.559(2) . ?
C5A H5A 0.9800 . ?
C5B C6B 1.524(3) . ?
C5B C10B 1.556(2) . ?
C5B H5B 0.9800 . ?
C6A C7A 1.517(3) . ?
C6A H6A1 0.9700 . ?
C6A H6A2 0.9700 . ?
C6B C7B 1.511(3) . ?
C6B H6B1 0.9700 . ?
C6B H6B2 0.9700 . ?
C7A C8A 1.524(2) . ?
C7A H7A1 0.9700 . ?
C7A H7A2 0.9700 . ?
C7B C8B 1.523(3) . ?
C7B H7B1 0.9700 . ?
C7B H7B2 0.9700 . ?
C8A C14A 1.537(3) . ?
C8A C15A 1.543(2) . ?
C8A C9A 1.549(2) . ?
C8B C14B 1.538(2) . ?
C8B C9B 1.550(2) . ?
C8B C15B 1.554(2) . ?
C9A C11A 1.539(2) . ?
C9A C10A 1.565(3) . ?
C9A H9A 0.9800 . ?
C9B C11B 1.536(3) . ?
C9B C10B 1.569(2) . ?
C9B H9B 0.9800 . ?
C10A C20A 1.542(2) . ?
C10B C20B 1.533(3) . ?
C11A C12A 1.525(3) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C11B C12B 1.535(3) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12A C13A 1.533(3) . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C12B C13B 1.539(3) . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?
C13A C16A 1.522(2) . ?
C13A C17A 1.523(3) . ?
C13A C14A 1.529(3) . ?
C13B C16B 1.521(2) . ?
C13B C14B 1.523(3) . ?
C13B C17B 1.525(3) . ?
C14A H14A 0.9700 . ?
C14A H14B 0.9700 . ?
C14B H14C 0.9700 . ?
C14B H14D 0.9700 . ?
C15A C16A 1.505(2) . ?
C15A H15A 0.9700 . ?
C15A H15B 0.9700 . ?
C15B C16B 1.514(3) . ?
C15B H15C 0.9700 . ?
C15B H15D 0.9700 . ?
C16A N1A 1.268(2) . ?
C16B N1B 1.268(2) . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
C18B H18D 0.9600 . ?
C18B H18E 0.9600 . ?
C18B H18F 0.9600 . ?
C19A O1A 1.210(2) . ?
C19A O2A 1.333(3) . ?
C19B O1B 1.196(3) . ?
C19B O2B 1.331(3) . ?
C20A H20A 0.9600 . ?
C20A H20B 0.9600 . ?
C20A H20C 0.9600 . ?
C20B H20D 0.9600 . ?
C20B H20E 0.9600 . ?
C20B H20F 0.9600 . ?
C21A O2A 1.441(3) . ?
C21A H21A 0.9600 . ?
C21A H21B 0.9600 . ?
C21A H21C 0.9600 . ?
C21B O2B 1.444(3) . ?
C21B H21D 0.9600 . ?
C21B H21E 0.9600 . ?
C21B H21F 0.9600 . ?
C22A O3A 1.229(2) . ?
C22A N2A 1.341(2) . ?
C22A C25A 1.497(2) . ?
C22B O3B 1.2273(19) . ?
C22B N2B 1.336(2) . ?
C22B C25B 1.500(2) . ?
C23A N3A 1.322(3) . ?
C23A C24A 1.388(3) . ?
C23A H23A 0.9300 . ?
C23B N3B 1.327(3) . ?
C23B C24B 1.394(3) . ?
C23B H23B 0.9300 . ?
C24A C25A 1.373(3) . ?
C24A H24A 0.9300 . ?
C24B C25B 1.382(2) . ?
C24B H24B 0.9300 . ?
C25A C26A 1.377(3) . ?
C25B C26B 1.379(3) . ?
C26A C27A 1.380(3) . ?
C26A H26A 0.9300 . ?
C26B C27B 1.385(3) . ?
C26B H26B 0.9300 . ?
C27A N3A 1.321(3) . ?
C27A H27A 0.9300 . ?
C27B N3B 1.319(3) . ?
C27B H27B 0.9300 . ?
N1A N2A 1.4021(18) . ?
N1B N2B 1.4152(19) . ?
N2A H2A 0.88(2) . ?
N2B H2B 0.88(2) . ?

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
C2A C1A C10A 113.42(16) . . ?
C2A C1A H1A1 108.9 . . ?
C10A C1A H1A1 108.9 . . ?
C2A C1A H1A2 108.9 . . ?
C10A C1A H1A2 108.9 . . ?
H1A1 C1A H1A2 107.7 . . ?
C2B C1B C10B 113.88(18) . . ?
C2B C1B H1B1 108.8 . . ?
C10B C1B H1B1 108.8 . . ?
C2B C1B H1B2 108.8 . . ?
C10B C1B H1B2 108.8 . . ?
H1B1 C1B H1B2 107.7 . . ?
C3A C2A C1A 111.3(2) . . ?
C3A C2A H2A1 109.4 . . ?
C1A C2A H2A1 109.4 . . ?
C3A C2A H2A2 109.4 . . ?
C1A C2A H2A2 109.4 . . ?
H2A1 C2A H2A2 108.0 . . ?
C3B C2B C1B 111.0(2) . . ?
C3B C2B H2B1 109.4 . . ?
C1B C2B H2B1 109.4 . . ?
C3B C2B H2B2 109.4 . . ?
C1B C2B H2B2 109.4 . . ?
H2B1 C2B H2B2 108.0 . . ?
C2A C3A C4A 113.34(17) . . ?
C2A C3A H3A1 108.9 . . ?
C4A C3A H3A1 108.9 . . ?
C2A C3A H3A2 108.9 . . ?
C4A C3A H3A2 108.9 . . ?
H3A1 C3A H3A2 107.7 . . ?
C2B C3B C4B 113.4(2) . . ?
C2B C3B H3B1 108.9 . . ?
C4B C3B H3B1 108.9 . . ?
C2B C3B H3B2 108.9 . . ?
C4B C3B H3B2 108.9 . . ?
H3B1 C3B H3B2 107.7 . . ?
C19A C4A C3A 112.89(19) . . ?
C19A C4A C18A 104.23(17) . . ?
C3A C4A C18A 108.52(18) . . ?
C19A C4A C5A 112.53(15) . . ?
C3A C4A C5A 108.74(16) . . ?
C18A C4A C5A 109.77(18) . . ?
C19B C4B C3B 108.86(19) . . ?
C19B C4B C18B 105.33(17) . . ?
C3B C4B C18B 107.83(19) . . ?
C19B C4B C5B 116.44(17) . . ?
C3B C4B C5B 108.19(17) . . ?
C18B C4B C5B 109.89(17) . . ?
C6A C5A C4A 116.10(14) . . ?
C6A C5A C10A 110.78(14) . . ?
C4A C5A C10A 115.34(16) . . ?
C6A C5A H5A 104.3 . . ?
C4A C5A H5A 104.3 . . ?
C10A C5A H5A 104.3 . . ?
C6B C5B C10B 111.02(15) . . ?
C6B C5B C4B 116.44(15) . . ?
C10B C5B C4B 115.67(15) . . ?
C6B C5B H5B 103.9 . . ?
C10B C5B H5B 103.9 . . ?
C4B C5B H5B 103.9 . . ?
C7A C6A C5A 110.66(15) . . ?
C7A C6A H6A1 109.5 . . ?
C5A C6A H6A1 109.5 . . ?
C7A C6A H6A2 109.5 . . ?
C5A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 108.1 . . ?
C7B C6B C5B 109.69(16) . . ?
C7B C6B H6B1 109.7 . . ?
C5B C6B H6B1 109.7 . . ?
C7B C6B H6B2 109.7 . . ?
C5B C6B H6B2 109.7 . . ?
H6B1 C6B H6B2 108.2 . . ?
C6A C7A C8A 113.65(15) . . ?
C6A C7A H7A1 108.8 . . ?
C8A C7A H7A1 108.8 . . ?
C6A C7A H7A2 108.8 . . ?
C8A C7A H7A2 108.8 . . ?
H7A1 C7A H7A2 107.7 . . ?
C6B C7B C8B 114.11(14) . . ?
C6B C7B H7B1 108.7 . . ?
C8B C7B H7B1 108.7 . . ?
C6B C7B H7B2 108.7 . . ?
C8B C7B H7B2 108.7 . . ?
H7B1 C7B H7B2 107.6 . . ?
C7A C8A C14A 111.80(15) . . ?
C7A C8A C15A 113.20(14) . . ?
C14A C8A C15A 99.92(14) . . ?
C7A C8A C9A 110.57(15) . . ?
C14A C8A C9A 108.58(14) . . ?
C15A C8A C9A 112.28(13) . . ?
C7B C8B C14B 110.48(15) . . ?
C7B C8B C9B 110.81(15) . . ?
C14B C8B C9B 108.06(14) . . ?
C7B C8B C15B 114.44(15) . . ?
C14B C8B C15B 100.58(13) . . ?
C9B C8B C15B 111.87(14) . . ?
C11A C9A C8A 110.19(15) . . ?
C11A C9A C10A 113.38(14) . . ?
C8A C9A C10A 116.44(13) . . ?
C11A C9A H9A 105.2 . . ?
C8A C9A H9A 105.2 . . ?
C10A C9A H9A 105.2 . . ?
C11B C9B C8B 109.25(14) . . ?
C11B C9B C10B 114.23(15) . . ?
C8B C9B C10B 116.71(14) . . ?
C11B C9B H9B 105.2 . . ?
C8B C9B H9B 105.2 . . ?
C10B C9B H9B 105.2 . . ?
C20A C10A C1A 108.06(16) . . ?
C20A C10A C5A 111.67(14) . . ?
C1A C10A C5A 108.18(15) . . ?
C20A C10A C9A 113.58(14) . . ?
C1A C10A C9A 107.64(14) . . ?
C5A C10A C9A 107.52(14) . . ?
C20B C10B C1B 109.27(17) . . ?
C20B C10B C5B 111.70(15) . . ?
C1B C10B C5B 108.44(15) . . ?
C20B C10B C9B 113.11(15) . . ?
C1B C10B C9B 107.01(15) . . ?
C5B C10B C9B 107.11(14) . . ?
C12A C11A C9A 113.46(16) . . ?
C12A C11A H11A 108.9 . . ?
C9A C11A H11A 108.9 . . ?
C12A C11A H11B 108.9 . . ?
C9A C11A H11B 108.9 . . ?
H11A C11A H11B 107.7 . . ?
C12B C11B C9B 112.99(17) . . ?
C12B C11B H11C 109.0 . . ?
C9B C11B H11C 109.0 . . ?
C12B C11B H11D 109.0 . . ?
C9B C11B H11D 109.0 . . ?
H11C C11B H11D 107.8 . . ?
C11A C12A C13A 112.70(14) . . ?
C11A C12A H12A 109.1 . . ?
C13A C12A H12A 109.1 . . ?
C11A C12A H12B 109.1 . . ?
C13A C12A H12B 109.1 . . ?
H12A C12A H12B 107.8 . . ?
C11B C12B C13B 113.43(16) . . ?
C11B C12B H12C 108.9 . . ?
C13B C12B H12C 108.9 . . ?
C11B C12B H12D 108.9 . . ?
C13B C12B H12D 108.9 . . ?
H12C C12B H12D 107.7 . . ?
C16A C13A C17A 113.63(16) . . ?
C16A C13A C14A 100.01(13) . . ?
C17A C13A C14A 115.43(17) . . ?
C16A C13A C12A 107.79(14) . . ?
C17A C13A C12A 111.84(15) . . ?
C14A C13A C12A 107.24(16) . . ?
C16B C13B C14B 99.51(15) . . ?
C16B C13B C17B 114.38(15) . . ?
C14B C13B C17B 114.97(18) . . ?
C16B C13B C12B 108.37(15) . . ?
C14B C13B C12B 107.88(16) . . ?
C17B C13B C12B 110.96(18) . . ?
C13A C14A C8A 103.89(14) . . ?
C13A C14A H14A 111.0 . . ?
C8A C14A H14A 111.0 . . ?
C13A C14A H14B 111.0 . . ?
C8A C14A H14B 111.0 . . ?
H14A C14A H14B 109.0 . . ?
C13B C14B C8B 104.05(14) . . ?
C13B C14B H14C 110.9 . . ?
C8B C14B H14C 110.9 . . ?
C13B C14B H14D 110.9 . . ?
C8B C14B H14D 110.9 . . ?
H14C C14B H14D 109.0 . . ?
C16A C15A C8A 104.81(13) . . ?
C16A C15A H15A 110.8 . . ?
C8A C15A H15A 110.8 . . ?
C16A C15A H15B 110.8 . . ?
C8A C15A H15B 110.8 . . ?
H15A C15A H15B 108.9 . . ?
C16B C15B C8B 104.81(13) . . ?
C16B C15B H15C 110.8 . . ?
C8B C15B H15C 110.8 . . ?
C16B C15B H15D 110.8 . . ?
C8B C15B H15D 110.8 . . ?
H15C C15B H15D 108.9 . . ?
N1A C16A C15A 129.86(14) . . ?
N1A C16A C13A 120.64(15) . . ?
C15A C16A C13A 109.50(15) . . ?
N1B C16B C15B 130.06(15) . . ?
N1B C16B C13B 120.57(16) . . ?
C15B C16B C13B 109.24(15) . . ?
C13A C17A H17A 109.5 . . ?
C13A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C13A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C13B C17B H17D 109.5 . . ?
C13B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C13B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C4A C18A H18A 109.5 . . ?
C4A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C4A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C4B C18B H18D 109.5 . . ?
C4B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C4B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
O1A C19A O2A 121.3(2) . . ?
O1A C19A C4A 124.69(19) . . ?
O2A C19A C4A 114.04(17) . . ?
O1B C19B O2B 122.4(2) . . ?
O1B C19B C4B 124.6(2) . . ?
O2B C19B C4B 112.96(18) . . ?
C10A C20A H20A 109.5 . . ?
C10A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C10A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C10B C20B H20D 109.5 . . ?
C10B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C10B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
O2A C21A H21A 109.5 . . ?
O2A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
O2A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
O2B C21B H21D 109.5 . . ?
O2B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
O2B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
O3A C22A N2A 123.67(15) . . ?
O3A C22A C25A 119.66(15) . . ?
N2A C22A C25A 116.67(14) . . ?
O3B C22B N2B 122.89(15) . . ?
O3B C22B C25B 119.79(15) . . ?
N2B C22B C25B 117.32(13) . . ?
N3A C23A C24A 124.7(2) . . ?
N3A C23A H23A 117.6 . . ?
C24A C23A H23A 117.6 . . ?
N3B C23B C24B 124.30(19) . . ?
N3B C23B H23B 117.8 . . ?
C24B C23B H23B 117.8 . . ?
C25A C24A C23A 118.1(2) . . ?
C25A C24A H24A 121.0 . . ?
C23A C24A H24A 121.0 . . ?
C25B C24B C23B 118.08(18) . . ?
C25B C24B H24B 121.0 . . ?
C23B C24B H24B 121.0 . . ?
C24A C25A C26A 117.80(16) . . ?
C24A C25A C22A 123.65(16) . . ?
C26A C25A C22A 118.51(16) . . ?
C26B C25B C24B 118.00(15) . . ?
C26B C25B C22B 117.79(15) . . ?
C24B C25B C22B 124.22(16) . . ?
C25A C26A C27A 119.52(19) . . ?
C25A C26A H26A 120.2 . . ?
C27A C26A H26A 120.2 . . ?
C25B C26B C27B 119.09(17) . . ?
C25B C26B H26B 120.5 . . ?
C27B C26B H26B 120.5 . . ?
N3A C27A C26A 123.6(2) . . ?
N3A C27A H27A 118.2 . . ?
C26A C27A H27A 118.2 . . ?
N3B C27B C26B 123.98(19) . . ?
N3B C27B H27B 118.0 . . ?
C26B C27B H27B 118.0 . . ?
C16A N1A N2A 115.83(14) . . ?
C16B N1B N2B 115.05(14) . . ?
C22A N2A N1A 117.05(14) . . ?
C22A N2A H2A 122.0(13) . . ?
N1A N2A H2A 120.1(13) . . ?
C22B N2B N1B 116.92(13) . . ?
C22B N2B H2B 125.3(15) . . ?
N1B N2B H2B 113.5(15) . . ?
C27A N3A C23A 116.26(18) . . ?
C27B N3B C23B 116.50(17) . . ?
C19A O2A C21A 115.8(2) . . ?
C19B O2B C21B 117.06(19) . . ?

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
C10A C1A C2A C3A 56.1(3) . . . . ?
C10B C1B C2B C3B 55.7(3) . . . . ?
C1A C2A C3A C4A -56.1(3) . . . . ?
C1B C2B C3B C4B -57.2(3) . . . . ?
C2A C3A C4A C19A -72.2(3) . . . . ?
C2A C3A C4A C18A 172.8(2) . . . . ?
C2A C3A C4A C5A 53.4(3) . . . . ?
C2B C3B C4B C19B -72.9(3) . . . . ?
C2B C3B C4B C18B 173.3(2) . . . . ?
C2B C3B C4B C5B 54.5(3) . . . . ?
C19A C4A C5A C6A -59.2(2) . . . . ?
C3A C4A C5A C6A 174.96(18) . . . . ?
C18A C4A C5A C6A 56.4(2) . . . . ?
C19A C4A C5A C10A 72.8(2) . . . . ?
C3A C4A C5A C10A -53.0(2) . . . . ?
C18A C4A C5A C10A -171.63(17) . . . . ?
C19B C4B C5B C6B -63.1(2) . . . . ?
C3B C4B C5B C6B 173.99(19) . . . . ?
C18B C4B C5B C6B 56.5(2) . . . . ?
C19B C4B C5B C10B 70.0(2) . . . . ?
C3B C4B C5B C10B -52.9(2) . . . . ?
C18B C4B C5B C10B -170.39(17) . . . . ?
C4A C5A C6A C7A -164.12(16) . . . . ?
C10A C5A C6A C7A 61.8(2) . . . . ?
C10B C5B C6B C7B 63.5(2) . . . . ?
C4B C5B C6B C7B -161.34(16) . . . . ?
C5A C6A C7A C8A -57.7(2) . . . . ?
C5B C6B C7B C8B -58.2(2) . . . . ?
C6A C7A C8A C14A 170.07(16) . . . . ?
C6A C7A C8A C15A -78.0(2) . . . . ?
C6A C7A C8A C9A 49.0(2) . . . . ?
C6B C7B C8B C14B 167.88(16) . . . . ?
C6B C7B C8B C9B 48.1(2) . . . . ?
C6B C7B C8B C15B -79.47(19) . . . . ?
C7A C8A C9A C11A -178.21(15) . . . . ?
C14A C8A C9A C11A 58.79(18) . . . . ?
C15A C8A C9A C11A -50.73(18) . . . . ?
C7A C8A C9A C10A -47.29(19) . . . . ?
C14A C8A C9A C10A -170.28(14) . . . . ?
C15A C8A C9A C10A 80.20(18) . . . . ?
C7B C8B C9B C11B -176.77(15) . . . . ?
C14B C8B C9B C11B 62.05(18) . . . . ?
C15B C8B C9B C11B -47.76(19) . . . . ?
C7B C8B C9B C10B -45.3(2) . . . . ?
C14B C8B C9B C10B -166.46(15) . . . . ?
C15B C8B C9B C10B 83.72(19) . . . . ?
C2A C1A C10A C20A 68.0(2) . . . . ?
C2A C1A C10A C5A -53.0(2) . . . . ?
C2A C1A C10A C9A -168.93(18) . . . . ?
C6A C5A C10A C20A 68.4(2) . . . . ?
C4A C5A C10A C20A -66.08(19) . . . . ?
C6A C5A C10A C1A -172.84(16) . . . . ?
C4A C5A C10A C1A 52.7(2) . . . . ?
C6A C5A C10A C9A -56.86(18) . . . . ?
C4A C5A C10A C9A 168.68(14) . . . . ?
C11A C9A C10A C20A 56.43(18) . . . . ?
C8A C9A C10A C20A -72.98(18) . . . . ?
C11A C9A C10A C1A -63.15(18) . . . . ?
C8A C9A C10A C1A 167.44(15) . . . . ?
C11A C9A C10A C5A -179.49(13) . . . . ?
C8A C9A C10A C5A 51.10(18) . . . . ?
C2B C1B C10B C20B 70.3(3) . . . . ?
C2B C1B C10B C5B -51.7(3) . . . . ?
C2B C1B C10B C9B -166.9(2) . . . . ?
C6B C5B C10B C20B 66.56(19) . . . . ?
C4B C5B C10B C20B -69.0(2) . . . . ?
C6B C5B C10B C1B -172.97(17) . . . . ?
C4B C5B C10B C1B 51.5(2) . . . . ?
C6B C5B C10B C9B -57.80(19) . . . . ?
C4B C5B C10B C9B 166.64(15) . . . . ?
C11B C9B C10B C20B 55.5(2) . . . . ?
C8B C9B C10B C20B -73.62(19) . . . . ?
C11B C9B C10B C1B -64.9(2) . . . . ?
C8B C9B C10B C1B 166.00(17) . . . . ?
C11B C9B C10B C5B 179.01(15) . . . . ?
C8B C9B C10B C5B 49.87(19) . . . . ?
C8A C9A C11A C12A -45.66(19) . . . . ?
C10A C9A C11A C12A -178.18(13) . . . . ?
C8B C9B C11B C12B -47.7(2) . . . . ?
C10B C9B C11B C12B 179.49(15) . . . . ?
C9A C11A C12A C13A 46.7(2) . . . . ?
C9B C11B C12B C13B 46.0(2) . . . . ?
C11A C12A C13A C16A 47.8(2) . . . . ?
C11A C12A C13A C17A 173.36(16) . . . . ?
C11A C12A C13A C14A -59.14(19) . . . . ?
C11B C12B C13B C16B 50.4(2) . . . . ?
C11B C12B C13B C14B -56.4(2) . . . . ?
C11B C12B C13B C17B 176.81(17) . . . . ?
C16A C13A C14A C8A -42.21(17) . . . . ?
C17A C13A C14A C8A -164.53(16) . . . . ?
C12A C13A C14A C8A 70.10(16) . . . . ?
C7A C8A C14A C13A 166.51(15) . . . . ?
C15A C8A C14A C13A 46.46(16) . . . . ?
C9A C8A C14A C13A -71.24(17) . . . . ?
C16B C13B C14B C8B -44.76(17) . . . . ?
C17B C13B C14B C8B -167.42(16) . . . . ?
C12B C13B C14B C8B 68.19(17) . . . . ?
C7B C8B C14B C13B 165.99(15) . . . . ?
C9B C8B C14B C13B -72.64(17) . . . . ?
C15B C8B C14B C13B 44.72(18) . . . . ?
C7A C8A C15A C16A -150.56(15) . . . . ?
C14A C8A C15A C16A -31.54(16) . . . . ?
C9A C8A C15A C16A 83.37(16) . . . . ?
C7B C8B C15B C16B -144.45(15) . . . . ?
C14B C8B C15B C16B -26.04(17) . . . . ?
C9B C8B C15B C16B 88.47(16) . . . . ?
C8A C15A C16A N1A -173.39(18) . . . . ?
C8A C15A C16A C13A 6.27(18) . . . . ?
C17A C13A C16A N1A -34.9(2) . . . . ?
C14A C13A C16A N1A -158.44(17) . . . . ?
C12A C13A C16A N1A 89.7(2) . . . . ?
C17A C13A C16A C15A 145.46(17) . . . . ?
C14A C13A C16A C15A 21.87(18) . . . . ?
C12A C13A C16A C15A -90.01(17) . . . . ?
C8B C15B C16B N1B 174.81(19) . . . . ?
C8B C15B C16B C13B -1.04(18) . . . . ?
C14B C13B C16B N1B -148.44(18) . . . . ?
C17B C13B C16B N1B -25.4(3) . . . . ?
C12B C13B C16B N1B 99.0(2) . . . . ?
C14B C13B C16B C15B 27.87(18) . . . . ?
C17B C13B C16B C15B 150.95(19) . . . . ?
C12B C13B C16B C15B -84.69(19) . . . . ?
C3A C4A C19A O1A 175.0(2) . . . . ?
C18A C4A C19A O1A -67.4(3) . . . . ?
C5A C4A C19A O1A 51.5(3) . . . . ?
C3A C4A C19A O2A -6.3(2) . . . . ?
C18A C4A C19A O2A 111.3(2) . . . . ?
C5A C4A C19A O2A -129.80(18) . . . . ?
C3B C4B C19B O1B -13.0(3) . . . . ?
C18B C4B C19B O1B 102.4(3) . . . . ?
C5B C4B C19B O1B -135.5(3) . . . . ?
C3B C4B C19B O2B 170.82(19) . . . . ?
C18B C4B C19B O2B -73.8(2) . . . . ?
C5B C4B C19B O2B 48.3(3) . . . . ?
N3A C23A C24A C25A 1.0(4) . . . . ?
N3B C23B C24B C25B -1.0(3) . . . . ?
C23A C24A C25A C26A 0.9(3) . . . . ?
C23A C24A C25A C22A 178.73(19) . . . . ?
O3A C22A C25A C24A -142.99(19) . . . . ?
N2A C22A C25A C24A 36.1(2) . . . . ?
O3A C22A C25A C26A 34.8(2) . . . . ?
N2A C22A C25A C26A -146.16(17) . . . . ?
C23B C24B C25B C26B -1.2(3) . . . . ?
C23B C24B C25B C22B 179.21(17) . . . . ?
O3B C22B C25B C26B -35.5(2) . . . . ?
N2B C22B C25B C26B 144.19(17) . . . . ?
O3B C22B C25B C24B 144.09(18) . . . . ?
N2B C22B C25B C24B -36.2(2) . . . . ?
C24A C25A C26A C27A -1.9(3) . . . . ?
C22A C25A C26A C27A -179.85(17) . . . . ?
C24B C25B C26B C27B 2.2(3) . . . . ?
C22B C25B C26B C27B -178.18(16) . . . . ?
C25A C26A C27A N3A 1.2(3) . . . . ?
C25B C26B C27B N3B -1.2(3) . . . . ?
C15A C16A N1A N2A -1.7(3) . . . . ?
C13A C16A N1A N2A 178.65(15) . . . . ?
C15B C16B N1B N2B 9.7(3) . . . . ?
C13B C16B N1B N2B -174.84(16) . . . . ?
O3A C22A N2A N1A -4.8(3) . . . . ?
C25A C22A N2A N1A 176.16(14) . . . . ?
C16A N1A N2A C22A 179.90(16) . . . . ?
O3B C22B N2B N1B 19.0(3) . . . . ?
C25B C22B N2B N1B -160.68(15) . . . . ?
C16B N1B N2B C22B -151.81(17) . . . . ?
C26A C27A N3A C23A 0.7(4) . . . . ?
C24A C23A N3A C27A -1.8(4) . . . . ?
C26B C27B N3B C23B -0.9(3) . . . . ?
C24B C23B N3B C27B 2.0(3) . . . . ?
O1A C19A O2A C21A -1.5(3) . . . . ?
C4A C19A O2A C21A 179.8(2) . . . . ?
O1B C19B O2B C21B 2.5(4) . . . . ?
C4B C19B O2B C21B 178.8(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        69.95
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         0.114
_refine_diff_density_min         -0.124
_refine_diff_density_rms         0.027

_database_code_depnum_ccdc_archive 'CCDC 973307'
#######################################################################
#
#                 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_k119_fin2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;Methyl 16-[N'-(pyridin-3-ylcarbonyl)hydrazono]-
ent-beyeran-19-oate
;
_chemical_name_common            ?
_chemical_formula_moiety         'C27 H37 N3 O3'
_chemical_formula_sum            'C27 H37 N3 O3'
_chemical_melting_point          518

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless

_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         451.60

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_int_tables_number      4
_chemical_absolute_configuration syn

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

_cell_length_a                   7.966(3)
_cell_length_b                   19.688(6)
_cell_length_c                   15.559(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.608(5)
_cell_angle_gamma                90.00
_cell_volume                     2437.6(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             976
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9841
_exptl_absorpt_correction_T_max  0.9960
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22443
_diffrn_reflns_av_R_equivalents  0.1385
_diffrn_reflns_av_sigmaI/netI    0.3154
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         28.00
_reflns_number_total             11580
_reflns_number_gt                3693
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

Answer to referee concerning about restrains.
DFIX     0.900   0.020 N2A H2A
ISOR     0.01 C28B N3B C23B
We use two such restrains for refinement for refinement
 of N-H distance and "difficult" atoms of pyridine cycle 


;

_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)+(0.0410P)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       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   2(2)
_refine_ls_number_reflns         11580
_refine_ls_number_parameters     611
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.2761
_refine_ls_R_factor_gt           0.0773
_refine_ls_wR_factor_ref         0.1777
_refine_ls_wR_factor_gt          0.1141
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_restrained_S_all      0.940
_refine_ls_shift/su_max          0.004
_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
C1A C 0.6931(8) 1.0014(3) 0.7825(5) 0.0467(19) Uani 1 1 d . . .
H1A1 H 0.7408 1.0141 0.8401 0.056 Uiso 1 1 calc R . .
H1A2 H 0.7875 0.9885 0.7466 0.056 Uiso 1 1 calc R . .
C1B C -0.1582(8) 0.3460(3) 0.8898(4) 0.0446(19) Uani 1 1 d . . .
H1B1 H -0.0725 0.3265 0.9307 0.054 Uiso 1 1 calc R . .
H1B2 H -0.2169 0.3826 0.9201 0.054 Uiso 1 1 calc R . .
C2A C 0.6035(8) 1.0626(3) 0.7423(5) 0.055(2) Uani 1 1 d . . .
H2A1 H 0.5640 1.0514 0.6827 0.067 Uiso 1 1 calc R . .
H2A2 H 0.6834 1.1010 0.7396 0.067 Uiso 1 1 calc R . .
C2B C -0.2853(10) 0.2908(4) 0.8640(5) 0.064(3) Uani 1 1 d . . .
H2B1 H -0.3314 0.2706 0.9162 0.077 Uiso 1 1 calc R . .
H2B2 H -0.3796 0.3110 0.8290 0.077 Uiso 1 1 calc R . .
C3A C 0.4540(8) 1.0838(3) 0.7939(5) 0.049(2) Uani 1 1 d . . .
H3A1 H 0.3965 1.1227 0.7649 0.059 Uiso 1 1 calc R . .
H3A2 H 0.4951 1.0991 0.8517 0.059 Uiso 1 1 calc R . .
C3B C -0.2017(9) 0.2358(4) 0.8125(4) 0.055(2) Uani 1 1 d . . .
H3B1 H -0.2872 0.2014 0.7948 0.067 Uiso 1 1 calc R . .
H3B2 H -0.1154 0.2130 0.8500 0.067 Uiso 1 1 calc R . .
C4A C 0.3271(8) 1.0257(3) 0.8037(4) 0.0392(18) Uani 1 1 d . . .
C4B C -0.1179(9) 0.2623(4) 0.7313(4) 0.045(2) Uani 1 1 d . . .
C5A C 0.4226(8) 0.9639(3) 0.8427(4) 0.0390(18) Uani 1 1 d . . .
H5A H 0.4721 0.9802 0.8992 0.047 Uiso 1 1 calc R . .
C5B C 0.0073(7) 0.3188(3) 0.7611(4) 0.0336(17) Uani 1 1 d . . .
H5B H 0.0886 0.2958 0.8024 0.040 Uiso 1 1 calc R . .
C6A C 0.3111(7) 0.9023(3) 0.8653(4) 0.0336(16) Uani 1 1 d . . .
H6A1 H 0.2099 0.9183 0.8939 0.040 Uiso 1 1 calc R . .
H6A2 H 0.2743 0.8780 0.8120 0.040 Uiso 1 1 calc R . .
C6B C 0.1158(8) 0.3470(3) 0.6902(4) 0.0396(18) Uani 1 1 d . . .
H6B1 H 0.1572 0.3091 0.6550 0.047 Uiso 1 1 calc R . .
H6B2 H 0.0474 0.3774 0.6520 0.047 Uiso 1 1 calc R . .
C7A C 0.4122(8) 0.8546(3) 0.9250(4) 0.0433(19) Uani 1 1 d . . .
H7A1 H 0.3397 0.8161 0.9407 0.052 Uiso 1 1 calc R . .
H7A2 H 0.4454 0.8793 0.9786 0.052 Uiso 1 1 calc R . .
C7B C 0.2642(7) 0.3861(3) 0.7305(4) 0.0330(17) Uani 1 1 d . . .
H7B1 H 0.3358 0.3544 0.7653 0.040 Uiso 1 1 calc R . .
H7B2 H 0.3324 0.4043 0.6842 0.040 Uiso 1 1 calc R . .
C8A C 0.5702(7) 0.8267(3) 0.8852(4) 0.0275(16) Uani 1 1 d . . .
C8B C 0.2122(7) 0.4443(3) 0.7872(4) 0.0309(16) Uani 1 1 d . . .
C9A C 0.6736(7) 0.8859(3) 0.8493(4) 0.0329(17) Uani 1 1 d . . .
H9A H 0.7175 0.9116 0.9009 0.039 Uiso 1 1 calc R . .
C9B C 0.0813(7) 0.4214(3) 0.8520(4) 0.0311(16) Uani 1 1 d . . .
H9B H 0.1439 0.3910 0.8937 0.037 Uiso 1 1 calc R . .
C10A C 0.5764(8) 0.9396(3) 0.7915(4) 0.0322(16) Uani 1 1 d . . .
C10B C -0.0687(8) 0.3773(3) 0.8134(4) 0.0302(17) Uani 1 1 d . . .
C11A C 0.8314(7) 0.8577(3) 0.8067(4) 0.0332(17) Uani 1 1 d . . .
H11A H 0.7970 0.8365 0.7510 0.040 Uiso 1 1 calc R . .
H11B H 0.9082 0.8958 0.7950 0.040 Uiso 1 1 calc R . .
C11B C 0.0263(8) 0.4826(3) 0.9053(4) 0.0348(17) Uani 1 1 d . . .
H11C H -0.0473 0.5122 0.8687 0.042 Uiso 1 1 calc R . .
H11D H -0.0400 0.4661 0.9534 0.042 Uiso 1 1 calc R . .
C12A C 0.9249(7) 0.8054(3) 0.8630(4) 0.0336(16) Uani 1 1 d . . .
H12A H 1.0106 0.7827 0.8289 0.040 Uiso 1 1 calc R . .
H12B H 0.9839 0.8289 0.9119 0.040 Uiso 1 1 calc R . .
C12B C 0.1761(8) 0.5243(3) 0.9419(4) 0.0403(19) Uani 1 1 d . . .
H12C H 0.2321 0.4989 0.9900 0.048 Uiso 1 1 calc R . .
H12D H 0.1341 0.5675 0.9651 0.048 Uiso 1 1 calc R . .
C13A C 0.8078(8) 0.7528(3) 0.8971(4) 0.0319(17) Uani 1 1 d . . .
C13B C 0.3064(8) 0.5401(3) 0.8741(4) 0.0355(17) Uani 1 1 d . . .
C14A C 0.6810(8) 0.7887(3) 0.9524(4) 0.0397(19) Uani 1 1 d . . .
H14A H 0.7377 0.8206 0.9935 0.048 Uiso 1 1 calc R . .
H14B H 0.6146 0.7556 0.9847 0.048 Uiso 1 1 calc R . .
C14B C 0.3662(8) 0.4723(3) 0.8387(4) 0.0357(17) Uani 1 1 d . . .
H14C H 0.4013 0.4411 0.8860 0.043 Uiso 1 1 calc R . .
H14D H 0.4618 0.4791 0.8011 0.043 Uiso 1 1 calc R . .
C15A C 0.5353(7) 0.7706(3) 0.8182(4) 0.0283(15) Uani 1 1 d . . .
H15A H 0.4351 0.7437 0.8322 0.034 Uiso 1 1 calc R . .
H15B H 0.5171 0.7901 0.7599 0.034 Uiso 1 1 calc R . .
C15B C 0.1532(7) 0.5107(3) 0.7389(4) 0.0309(16) Uani 1 1 d . . .
H15C H 0.2018 0.5132 0.6816 0.037 Uiso 1 1 calc R . .
H15D H 0.0291 0.5119 0.7314 0.037 Uiso 1 1 calc R . .
C16A C 0.6927(8) 0.7269(3) 0.8236(4) 0.0297(16) Uani 1 1 d . . .
C16B C 0.2158(7) 0.5683(3) 0.7950(4) 0.0287(16) Uani 1 1 d . . .
C17A C 0.9067(8) 0.6951(3) 0.9432(4) 0.0400(18) Uani 1 1 d . . .
H17A H 0.8279 0.6632 0.9681 0.060 Uiso 1 1 calc R . .
H17B H 0.9808 0.7143 0.9890 0.060 Uiso 1 1 calc R . .
H17C H 0.9743 0.6711 0.9017 0.060 Uiso 1 1 calc R . .
C17B C 0.4453(8) 0.5852(4) 0.9112(4) 0.049(2) Uani 1 1 d . . .
H17D H 0.5348 0.5887 0.8703 0.074 Uiso 1 1 calc R . .
H17E H 0.4909 0.5656 0.9653 0.074 Uiso 1 1 calc R . .
H17F H 0.4001 0.6305 0.9222 0.074 Uiso 1 1 calc R . .
C18A C 0.1936(8) 1.0503(3) 0.8666(4) 0.048(2) Uani 1 1 d . . .
H18A H 0.1394 1.0916 0.8437 0.072 Uiso 1 1 calc R . .
H18B H 0.2485 1.0601 0.9229 0.072 Uiso 1 1 calc R . .
H18C H 0.1088 1.0148 0.8727 0.072 Uiso 1 1 calc R . .
C18B C -0.0227(9) 0.2026(3) 0.6919(4) 0.054(2) Uani 1 1 d . . .
H18D H -0.0981 0.1634 0.6851 0.080 Uiso 1 1 calc R . .
H18E H 0.0740 0.1904 0.7299 0.080 Uiso 1 1 calc R . .
H18F H 0.0164 0.2160 0.6355 0.080 Uiso 1 1 calc R . .
C19A C 0.2250(9) 1.0082(4) 0.7225(5) 0.0429(19) Uani 1 1 d . . .
C19B C -0.2562(11) 0.2821(4) 0.6651(5) 0.056(2) Uani 1 1 d . . .
C20A C 0.5220(7) 0.9122(3) 0.7011(4) 0.0363(17) Uani 1 1 d . . .
H20A H 0.4371 0.8767 0.7066 0.054 Uiso 1 1 calc R . .
H20B H 0.6199 0.8933 0.6736 0.054 Uiso 1 1 calc R . .
H20C H 0.4747 0.9494 0.6658 0.054 Uiso 1 1 calc R . .
C20B C -0.1970(7) 0.4196(3) 0.7586(4) 0.0391(18) Uani 1 1 d . . .
H20D H -0.1473 0.4329 0.7046 0.059 Uiso 1 1 calc R . .
H20E H -0.2269 0.4605 0.7905 0.059 Uiso 1 1 calc R . .
H20F H -0.2981 0.3924 0.7460 0.059 Uiso 1 1 calc R . .
C21A C 0.1690(9) 1.0371(5) 0.5777(5) 0.079(3) Uani 1 1 d . . .
H21A H 0.1880 0.9900 0.5603 0.119 Uiso 1 1 calc R . .
H21B H 0.2084 1.0680 0.5335 0.119 Uiso 1 1 calc R . .
H21C H 0.0487 1.0444 0.5847 0.119 Uiso 1 1 calc R . .
C21B C -0.3156(9) 0.3327(4) 0.5283(5) 0.071(3) Uani 1 1 d . . .
H21D H -0.3592 0.2921 0.4985 0.107 Uiso 1 1 calc R . .
H21E H -0.2613 0.3623 0.4873 0.107 Uiso 1 1 calc R . .
H21F H -0.4085 0.3572 0.5536 0.107 Uiso 1 1 calc R . .
C22A C 0.6516(8) 0.6039(3) 0.6665(4) 0.0305(16) Uani 1 1 d . . .
C22B C 0.1428(9) 0.7097(3) 0.6700(4) 0.0332(17) Uani 1 1 d . . .
C23A C 0.2989(9) 0.5899(5) 0.4964(4) 0.057(2) Uani 1 1 d . . .
H23A H 0.2201 0.6172 0.4644 0.069 Uiso 1 1 calc R . .
C23B C -0.2258(10) 0.7299(6) 0.5081(5) 0.073(3) Uani 1 1 d U . .
H23B H -0.3013 0.7057 0.4703 0.087 Uiso 1 1 calc R . .
C24A C 0.4107(8) 0.6194(4) 0.5563(4) 0.0428(19) Uani 1 1 d . . .
H24A H 0.4110 0.6671 0.5653 0.051 Uiso 1 1 calc R . .
C24B C -0.1005(9) 0.6999(5) 0.5616(5) 0.063(3) Uani 1 1 d . . .
H24B H -0.0897 0.6518 0.5628 0.076 Uiso 1 1 calc R . .
C25A C 0.5207(8) 0.5783(4) 0.6023(4) 0.0325(17) Uani 1 1 d . . .
C25B C 0.0070(8) 0.7388(4) 0.6125(4) 0.0361(18) Uani 1 1 d . . .
C26A C 0.5157(8) 0.5096(4) 0.5855(4) 0.0369(18) Uani 1 1 d . . .
H26A H 0.5936 0.4813 0.6165 0.044 Uiso 1 1 calc R . .
C26B C -0.0085(10) 0.8083(5) 0.6117(4) 0.062(3) Uani 1 1 d . . .
H26B H 0.0666 0.8335 0.6487 0.075 Uiso 1 1 calc R . .
C28A C 0.3028(9) 0.5214(5) 0.4838(5) 0.059(2) Uani 1 1 d . . .
H28A H 0.2273 0.5021 0.4416 0.070 Uiso 1 1 calc R . .
C28B C -0.2243(12) 0.7995(7) 0.5178(6) 0.094(4) Uani 1 1 d U . .
H28B H -0.3144 0.8211 0.4863 0.113 Uiso 1 1 calc R . .
N1A N 0.7323(6) 0.6769(2) 0.7775(3) 0.0279(13) Uani 1 1 d . . .
N1B N 0.2087(6) 0.6319(3) 0.7815(3) 0.0317(14) Uani 1 1 d . . .
N2A N 0.6116(7) 0.6575(3) 0.7142(3) 0.0274(13) Uani 1 1 d D . .
N2B N 0.1056(7) 0.6501(3) 0.7095(3) 0.0309(14) Uani 1 1 d . . .
N3A N 0.4080(7) 0.4803(3) 0.5281(4) 0.0484(17) Uani 1 1 d . . .
N3B N -0.1237(12) 0.8442(5) 0.5618(6) 0.111(3) Uani 1 1 d U . .
O1A O 0.1211(6) 0.9640(3) 0.7140(3) 0.0511(14) Uani 1 1 d . . .
O1B O -0.4029(6) 0.2691(3) 0.6685(3) 0.078(2) Uani 1 1 d . . .
O2A O 0.2591(6) 1.0502(2) 0.6573(3) 0.0526(14) Uani 1 1 d . . .
O2B O -0.1927(5) 0.3126(2) 0.5966(3) 0.0516(14) Uani 1 1 d . . .
O3A O 0.7878(5) 0.5739(2) 0.6723(3) 0.0400(12) Uani 1 1 d . . .
O3B O 0.2803(6) 0.7372(2) 0.6792(3) 0.0394(12) Uani 1 1 d . . .
H2A H 0.515(5) 0.681(3) 0.700(4) 0.09(3) Uiso 1 1 d D . .
H2B H -0.008(8) 0.634(3) 0.710(4) 0.05(2) Uiso 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
C1A C2A 1.520(8) . ?
C1A C10A 1.542(8) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C1B C2B 1.527(8) . ?
C1B C10B 1.543(8) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
C2A C3A 1.525(8) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C2B C3B 1.518(9) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C3A C4A 1.539(8) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C3B C4B 1.546(8) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C4A C19A 1.511(9) . ?
C4A C5A 1.545(9) . ?
C4A C18A 1.556(8) . ?
C4B C19B 1.525(10) . ?
C4B C18B 1.540(9) . ?
C4B C5B 1.552(8) . ?
C5A C6A 1.551(8) . ?
C5A C10A 1.567(8) . ?
C5A H5A 1.0000 . ?
C5B C6B 1.536(8) . ?
C5B C10B 1.549(8) . ?
C5B H5B 1.0000 . ?
C6A C7A 1.526(8) . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
C6B C7B 1.522(8) . ?
C6B H6B1 0.9900 . ?
C6B H6B2 0.9900 . ?
C7A C8A 1.530(8) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C7B C8B 1.515(8) . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
C8A C14A 1.533(8) . ?
C8A C15A 1.536(8) . ?
C8A C9A 1.546(8) . ?
C8B C14B 1.536(8) . ?
C8B C9B 1.551(8) . ?
C8B C15B 1.569(8) . ?
C9A C11A 1.550(8) . ?
C9A C10A 1.569(8) . ?
C9A H9A 1.0000 . ?
C9B C11B 1.537(8) . ?
C9B C10B 1.573(8) . ?
C9B H9B 1.0000 . ?
C10A C20A 1.549(8) . ?
C10B C20B 1.544(8) . ?
C11A C12A 1.523(8) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C11B C12B 1.536(8) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12A C13A 1.507(8) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C12B C13B 1.544(8) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13A C16A 1.520(8) . ?
C13A C14A 1.530(8) . ?
C13A C17A 1.540(8) . ?
C13B C16B 1.504(8) . ?
C13B C17B 1.513(8) . ?
C13B C14B 1.527(8) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15A C16A 1.520(8) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15B C16B 1.503(8) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16A N1A 1.268(7) . ?
C16B N1B 1.271(7) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19A O1A 1.203(8) . ?
C19A O2A 1.346(7) . ?
C19B O1B 1.199(8) . ?
C19B O2B 1.342(8) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21A O2A 1.426(8) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C21B O2B 1.466(7) . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22A O3A 1.235(7) . ?
C22A N2A 1.337(8) . ?
C22A C25A 1.497(8) . ?
C22B O3B 1.225(7) . ?
C22B N2B 1.363(8) . ?
C22B C25B 1.486(8) . ?
C23A C28A 1.362(9) . ?
C23A C24A 1.387(9) . ?
C23A H23A 0.9500 . ?
C23B C28B 1.378(13) . ?
C23B C24B 1.402(10) . ?
C23B H23B 0.9500 . ?
C24A C25A 1.370(8) . ?
C24A H24A 0.9500 . ?
C24B C25B 1.373(9) . ?
C24B H24B 0.9500 . ?
C25A C26A 1.377(8) . ?
C25B C26B 1.375(10) . ?
C26A N3A 1.340(7) . ?
C26A H26A 0.9500 . ?
C26B N3B 1.371(9) . ?
C26B H26B 0.9500 . ?
C28A N3A 1.335(8) . ?
C28A H28A 0.9500 . ?
C28B N3B 1.355(13) . ?
C28B H28B 0.9500 . ?
N1A N2A 1.398(6) . ?
N1B N2B 1.406(6) . ?
N2A H2A 0.91(2) . ?
N2B H2B 0.96(6) . ?

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
C2A C1A C10A 112.9(5) . . ?
C2A C1A H1A1 109.0 . . ?
C10A C1A H1A1 109.0 . . ?
C2A C1A H1A2 109.0 . . ?
C10A C1A H1A2 109.0 . . ?
H1A1 C1A H1A2 107.8 . . ?
C2B C1B C10B 113.9(5) . . ?
C2B C1B H1B1 108.8 . . ?
C10B C1B H1B1 108.8 . . ?
C2B C1B H1B2 108.8 . . ?
C10B C1B H1B2 108.8 . . ?
H1B1 C1B H1B2 107.7 . . ?
C1A C2A C3A 111.3(6) . . ?
C1A C2A H2A1 109.4 . . ?
C3A C2A H2A1 109.4 . . ?
C1A C2A H2A2 109.4 . . ?
C3A C2A H2A2 109.4 . . ?
H2A1 C2A H2A2 108.0 . . ?
C3B C2B C1B 110.2(6) . . ?
C3B C2B H2B1 109.6 . . ?
C1B C2B H2B1 109.6 . . ?
C3B C2B H2B2 109.6 . . ?
C1B C2B H2B2 109.6 . . ?
H2B1 C2B H2B2 108.1 . . ?
C2A C3A C4A 112.4(5) . . ?
C2A C3A H3A1 109.1 . . ?
C4A C3A H3A1 109.1 . . ?
C2A C3A H3A2 109.1 . . ?
C4A C3A H3A2 109.1 . . ?
H3A1 C3A H3A2 107.9 . . ?
C2B C3B C4B 114.1(6) . . ?
C2B C3B H3B1 108.7 . . ?
C4B C3B H3B1 108.7 . . ?
C2B C3B H3B2 108.7 . . ?
C4B C3B H3B2 108.7 . . ?
H3B1 C3B H3B2 107.6 . . ?
C19A C4A C3A 114.7(6) . . ?
C19A C4A C5A 112.7(5) . . ?
C3A C4A C5A 108.1(5) . . ?
C19A C4A C18A 103.9(5) . . ?
C3A C4A C18A 107.5(5) . . ?
C5A C4A C18A 109.7(5) . . ?
C19B C4B C18B 106.3(6) . . ?
C19B C4B C3B 108.2(6) . . ?
C18B C4B C3B 107.9(6) . . ?
C19B C4B C5B 117.0(6) . . ?
C18B C4B C5B 110.2(6) . . ?
C3B C4B C5B 107.0(5) . . ?
C4A C5A C6A 115.3(5) . . ?
C4A C5A C10A 115.0(5) . . ?
C6A C5A C10A 110.2(5) . . ?
C4A C5A H5A 105.0 . . ?
C6A C5A H5A 105.0 . . ?
C10A C5A H5A 105.0 . . ?
C6B C5B C10B 110.8(5) . . ?
C6B C5B C4B 114.8(5) . . ?
C10B C5B C4B 115.4(5) . . ?
C6B C5B H5B 104.8 . . ?
C10B C5B H5B 104.8 . . ?
C4B C5B H5B 104.8 . . ?
C7A C6A C5A 109.1(5) . . ?
C7A C6A H6A1 109.9 . . ?
C5A C6A H6A1 109.9 . . ?
C7A C6A H6A2 109.9 . . ?
C5A C6A H6A2 109.9 . . ?
H6A1 C6A H6A2 108.3 . . ?
C7B C6B C5B 109.8(5) . . ?
C7B C6B H6B1 109.7 . . ?
C5B C6B H6B1 109.7 . . ?
C7B C6B H6B2 109.7 . . ?
C5B C6B H6B2 109.7 . . ?
H6B1 C6B H6B2 108.2 . . ?
C6A C7A C8A 113.3(5) . . ?
C6A C7A H7A1 108.9 . . ?
C8A C7A H7A1 108.9 . . ?
C6A C7A H7A2 108.9 . . ?
C8A C7A H7A2 108.9 . . ?
H7A1 C7A H7A2 107.7 . . ?
C8B C7B C6B 113.3(5) . . ?
C8B C7B H7B1 108.9 . . ?
C6B C7B H7B1 108.9 . . ?
C8B C7B H7B2 108.9 . . ?
C6B C7B H7B2 108.9 . . ?
H7B1 C7B H7B2 107.7 . . ?
C7A C8A C14A 110.9(5) . . ?
C7A C8A C15A 114.0(5) . . ?
C14A C8A C15A 101.2(5) . . ?
C7A C8A C9A 109.7(5) . . ?
C14A C8A C9A 108.4(5) . . ?
C15A C8A C9A 112.3(5) . . ?
C7B C8B C14B 110.0(5) . . ?
C7B C8B C9B 111.6(5) . . ?
C14B C8B C9B 108.1(5) . . ?
C7B C8B C15B 115.8(5) . . ?
C14B C8B C15B 99.6(5) . . ?
C9B C8B C15B 111.0(5) . . ?
C8A C9A C11A 109.9(5) . . ?
C8A C9A C10A 117.2(5) . . ?
C11A C9A C10A 112.6(5) . . ?
C8A C9A H9A 105.3 . . ?
C11A C9A H9A 105.3 . . ?
C10A C9A H9A 105.3 . . ?
C11B C9B C8B 109.8(5) . . ?
C11B C9B C10B 114.1(5) . . ?
C8B C9B C10B 115.7(5) . . ?
C11B C9B H9B 105.4 . . ?
C8B C9B H9B 105.4 . . ?
C10B C9B H9B 105.4 . . ?
C1A C10A C20A 109.7(5) . . ?
C1A C10A C5A 107.1(5) . . ?
C20A C10A C5A 112.1(5) . . ?
C1A C10A C9A 107.5(5) . . ?
C20A C10A C9A 113.3(5) . . ?
C5A C10A C9A 106.9(5) . . ?
C1B C10B C20B 108.9(5) . . ?
C1B C10B C5B 108.2(5) . . ?
C20B C10B C5B 112.1(5) . . ?
C1B C10B C9B 107.2(5) . . ?
C20B C10B C9B 112.7(5) . . ?
C5B C10B C9B 107.6(5) . . ?
C12A C11A C9A 112.4(5) . . ?
C12A C11A H11A 109.1 . . ?
C9A C11A H11A 109.1 . . ?
C12A C11A H11B 109.1 . . ?
C9A C11A H11B 109.1 . . ?
H11A C11A H11B 107.9 . . ?
C12B C11B C9B 112.5(5) . . ?
C12B C11B H11C 109.1 . . ?
C9B C11B H11C 109.1 . . ?
C12B C11B H11D 109.1 . . ?
C9B C11B H11D 109.1 . . ?
H11C C11B H11D 107.8 . . ?
C13A C12A C11A 111.9(5) . . ?
C13A C12A H12A 109.2 . . ?
C11A C12A H12A 109.2 . . ?
C13A C12A H12B 109.2 . . ?
C11A C12A H12B 109.2 . . ?
H12A C12A H12B 107.9 . . ?
C11B C12B C13B 113.0(5) . . ?
C11B C12B H12C 109.0 . . ?
C13B C12B H12C 109.0 . . ?
C11B C12B H12D 109.0 . . ?
C13B C12B H12D 109.0 . . ?
H12C C12B H12D 107.8 . . ?
C12A C13A C16A 109.1(5) . . ?
C12A C13A C14A 108.4(5) . . ?
C16A C13A C14A 100.8(5) . . ?
C12A C13A C17A 111.1(5) . . ?
C16A C13A C17A 112.4(5) . . ?
C14A C13A C17A 114.5(5) . . ?
C16B C13B C17B 114.2(5) . . ?
C16B C13B C14B 100.0(5) . . ?
C17B C13B C14B 114.6(6) . . ?
C16B C13B C12B 108.7(5) . . ?
C17B C13B C12B 111.1(5) . . ?
C14B C13B C12B 107.5(5) . . ?
C13A C14A C8A 102.5(5) . . ?
C13A C14A H14A 111.3 . . ?
C8A C14A H14A 111.3 . . ?
C13A C14A H14B 111.3 . . ?
C8A C14A H14B 111.3 . . ?
H14A C14A H14B 109.2 . . ?
C13B C14B C8B 104.2(5) . . ?
C13B C14B H14C 110.9 . . ?
C8B C14B H14C 110.9 . . ?
C13B C14B H14D 110.9 . . ?
C8B C14B H14D 110.9 . . ?
H14C C14B H14D 108.9 . . ?
C16A C15A C8A 104.2(5) . . ?
C16A C15A H15A 110.9 . . ?
C8A C15A H15A 110.9 . . ?
C16A C15A H15B 110.9 . . ?
C8A C15A H15B 110.9 . . ?
H15A C15A H15B 108.9 . . ?
C16B C15B C8B 105.4(5) . . ?
C16B C15B H15C 110.7 . . ?
C8B C15B H15C 110.7 . . ?
C16B C15B H15D 110.7 . . ?
C8B C15B H15D 110.7 . . ?
H15C C15B H15D 108.8 . . ?
N1A C16A C13A 121.9(6) . . ?
N1A C16A C15A 129.3(6) . . ?
C13A C16A C15A 108.7(5) . . ?
N1B C16B C15B 129.6(6) . . ?
N1B C16B C13B 121.0(6) . . ?
C15B C16B C13B 109.3(5) . . ?
C13A C17A H17A 109.5 . . ?
C13A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C13A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C13B C17B H17D 109.5 . . ?
C13B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C13B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C4A C18A H18A 109.5 . . ?
C4A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C4A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C4B C18B H18D 109.5 . . ?
C4B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C4B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
O1A C19A O2A 121.6(7) . . ?
O1A C19A C4A 126.7(6) . . ?
O2A C19A C4A 111.7(7) . . ?
O1B C19B O2B 122.3(8) . . ?
O1B C19B C4B 126.2(8) . . ?
O2B C19B C4B 111.3(7) . . ?
C10A C20A H20A 109.5 . . ?
C10A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C10A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C10B C20B H20D 109.5 . . ?
C10B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C10B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
O2A C21A H21A 109.5 . . ?
O2A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
O2A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
O2B C21B H21D 109.5 . . ?
O2B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
O2B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
O3A C22A N2A 124.5(6) . . ?
O3A C22A C25A 118.1(6) . . ?
N2A C22A C25A 117.3(6) . . ?
O3B C22B N2B 122.6(6) . . ?
O3B C22B C25B 121.5(6) . . ?
N2B C22B C25B 115.8(6) . . ?
C28A C23A C24A 119.5(8) . . ?
C28A C23A H23A 120.2 . . ?
C24A C23A H23A 120.2 . . ?
C28B C23B C24B 110.6(9) . . ?
C28B C23B H23B 124.7 . . ?
C24B C23B H23B 124.7 . . ?
C25A C24A C23A 118.7(7) . . ?
C25A C24A H24A 120.7 . . ?
C23A C24A H24A 120.7 . . ?
C25B C24B C23B 121.0(9) . . ?
C25B C24B H24B 119.5 . . ?
C23B C24B H24B 119.5 . . ?
C24A C25A C26A 117.9(7) . . ?
C24A C25A C22A 124.0(7) . . ?
C26A C25A C22A 118.0(6) . . ?
C24B C25B C26B 119.8(7) . . ?
C24B C25B C22B 123.3(7) . . ?
C26B C25B C22B 116.9(7) . . ?
N3A C26A C25A 124.2(7) . . ?
N3A C26A H26A 117.9 . . ?
C25A C26A H26A 117.9 . . ?
N3B C26B C25B 125.1(9) . . ?
N3B C26B H26B 117.4 . . ?
C25B C26B H26B 117.4 . . ?
N3A C28A C23A 122.9(7) . . ?
N3A C28A H28A 118.5 . . ?
C23A C28A H28A 118.5 . . ?
N3B C28B C23B 134.6(10) . . ?
N3B C28B H28B 112.7 . . ?
C23B C28B H28B 112.7 . . ?
C16A N1A N2A 115.5(5) . . ?
C16B N1B N2B 113.7(5) . . ?
C22A N2A N1A 115.6(5) . . ?
C22A N2A H2A 119(5) . . ?
N1A N2A H2A 125(5) . . ?
C22B N2B N1B 116.6(6) . . ?
C22B N2B H2B 121(4) . . ?
N1B N2B H2B 115(4) . . ?
C28A N3A C26A 116.8(6) . . ?
C28B N3B C26B 108.5(9) . . ?
C19A O2A C21A 115.6(6) . . ?
C19B O2B C21B 115.6(6) . . ?

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
C10A C1A C2A C3A 57.4(8) . . . . ?
C10B C1B C2B C3B 55.0(9) . . . . ?
C1A C2A C3A C4A -56.9(8) . . . . ?
C1B C2B C3B C4B -56.6(9) . . . . ?
C2A C3A C4A C19A -72.1(8) . . . . ?
C2A C3A C4A C5A 54.6(8) . . . . ?
C2A C3A C4A C18A 173.0(6) . . . . ?
C2B C3B C4B C19B -71.6(8) . . . . ?
C2B C3B C4B C18B 173.8(6) . . . . ?
C2B C3B C4B C5B 55.3(8) . . . . ?
C19A C4A C5A C6A -57.7(7) . . . . ?
C3A C4A C5A C6A 174.5(5) . . . . ?
C18A C4A C5A C6A 57.5(7) . . . . ?
C19A C4A C5A C10A 72.3(7) . . . . ?
C3A C4A C5A C10A -55.6(7) . . . . ?
C18A C4A C5A C10A -172.5(5) . . . . ?
C19B C4B C5B C6B -64.0(8) . . . . ?
C18B C4B C5B C6B 57.4(8) . . . . ?
C3B C4B C5B C6B 174.5(6) . . . . ?
C19B C4B C5B C10B 66.7(8) . . . . ?
C18B C4B C5B C10B -171.8(5) . . . . ?
C3B C4B C5B C10B -54.7(8) . . . . ?
C4A C5A C6A C7A -164.1(5) . . . . ?
C10A C5A C6A C7A 63.6(7) . . . . ?
C10B C5B C6B C7B 63.1(7) . . . . ?
C4B C5B C6B C7B -164.0(6) . . . . ?
C5A C6A C7A C8A -60.3(7) . . . . ?
C5B C6B C7B C8B -58.1(7) . . . . ?
C6A C7A C8A C14A 170.8(5) . . . . ?
C6A C7A C8A C15A -75.8(7) . . . . ?
C6A C7A C8A C9A 51.1(7) . . . . ?
C6B C7B C8B C14B 169.2(5) . . . . ?
C6B C7B C8B C9B 49.2(7) . . . . ?
C6B C7B C8B C15B -79.0(6) . . . . ?
C7A C8A C9A C11A -178.5(5) . . . . ?
C14A C8A C9A C11A 60.2(6) . . . . ?
C15A C8A C9A C11A -50.7(7) . . . . ?
C7A C8A C9A C10A -48.2(7) . . . . ?
C14A C8A C9A C10A -169.5(5) . . . . ?
C15A C8A C9A C10A 79.7(6) . . . . ?
C7B C8B C9B C11B -177.5(5) . . . . ?
C14B C8B C9B C11B 61.5(6) . . . . ?
C15B C8B C9B C11B -46.8(7) . . . . ?
C7B C8B C9B C10B -46.5(7) . . . . ?
C14B C8B C9B C10B -167.6(5) . . . . ?
C15B C8B C9B C10B 84.2(6) . . . . ?
C2A C1A C10A C20A 67.2(7) . . . . ?
C2A C1A C10A C5A -54.6(7) . . . . ?
C2A C1A C10A C9A -169.1(5) . . . . ?
C4A C5A C10A C1A 55.2(7) . . . . ?
C6A C5A C10A C1A -172.3(5) . . . . ?
C4A C5A C10A C20A -65.1(7) . . . . ?
C6A C5A C10A C20A 67.4(7) . . . . ?
C4A C5A C10A C9A 170.2(5) . . . . ?
C6A C5A C10A C9A -57.4(6) . . . . ?
C8A C9A C10A C1A 166.2(5) . . . . ?
C11A C9A C10A C1A -64.7(7) . . . . ?
C8A C9A C10A C20A -72.4(6) . . . . ?
C11A C9A C10A C20A 56.6(7) . . . . ?
C8A C9A C10A C5A 51.5(7) . . . . ?
C11A C9A C10A C5A -179.4(5) . . . . ?
C2B C1B C10B C20B 69.2(7) . . . . ?
C2B C1B C10B C5B -52.8(8) . . . . ?
C2B C1B C10B C9B -168.6(6) . . . . ?
C6B C5B C10B C1B -173.4(5) . . . . ?
C4B C5B C10B C1B 54.0(7) . . . . ?
C6B C5B C10B C20B 66.6(7) . . . . ?
C4B C5B C10B C20B -66.1(7) . . . . ?
C6B C5B C10B C9B -57.8(6) . . . . ?
C4B C5B C10B C9B 169.5(5) . . . . ?
C11B C9B C10B C1B -64.4(7) . . . . ?
C8B C9B C10B C1B 166.7(5) . . . . ?
C11B C9B C10B C20B 55.3(7) . . . . ?
C8B C9B C10B C20B -73.6(7) . . . . ?
C11B C9B C10B C5B 179.4(5) . . . . ?
C8B C9B C10B C5B 50.5(7) . . . . ?
C8A C9A C11A C12A -47.1(7) . . . . ?
C10A C9A C11A C12A -179.8(5) . . . . ?
C8B C9B C11B C12B -48.2(7) . . . . ?
C10B C9B C11B C12B -180.0(5) . . . . ?
C9A C11A C12A C13A 48.1(7) . . . . ?
C9B C11B C12B C13B 47.3(7) . . . . ?
C11A C12A C13A C16A 47.7(7) . . . . ?
C11A C12A C13A C14A -61.2(6) . . . . ?
C11A C12A C13A C17A 172.2(5) . . . . ?
C11B C12B C13B C16B 49.6(7) . . . . ?
C11B C12B C13B C17B 176.1(5) . . . . ?
C11B C12B C13B C14B -57.9(7) . . . . ?
C12A C13A C14A C8A 71.3(6) . . . . ?
C16A C13A C14A C8A -43.2(6) . . . . ?
C17A C13A C14A C8A -164.1(5) . . . . ?
C7A C8A C14A C13A 168.3(5) . . . . ?
C15A C8A C14A C13A 47.1(6) . . . . ?
C9A C8A C14A C13A -71.2(6) . . . . ?
C16B C13B C14B C8B -44.7(6) . . . . ?
C17B C13B C14B C8B -167.3(5) . . . . ?
C12B C13B C14B C8B 68.7(6) . . . . ?
C7B C8B C14B C13B 166.1(5) . . . . ?
C9B C8B C14B C13B -71.9(6) . . . . ?
C15B C8B C14B C13B 44.0(6) . . . . ?
C7A C8A C15A C16A -150.7(5) . . . . ?
C14A C8A C15A C16A -31.6(6) . . . . ?
C9A C8A C15A C16A 83.7(6) . . . . ?
C7B C8B C15B C16B -143.9(5) . . . . ?
C14B C8B C15B C16B -26.1(6) . . . . ?
C9B C8B C15B C16B 87.6(6) . . . . ?
C12A C13A C16A N1A 89.1(7) . . . . ?
C14A C13A C16A N1A -156.9(6) . . . . ?
C17A C13A C16A N1A -34.6(8) . . . . ?
C12A C13A C16A C15A -90.5(6) . . . . ?
C14A C13A C16A C15A 23.4(6) . . . . ?
C17A C13A C16A C15A 145.8(5) . . . . ?
C8A C15A C16A N1A -174.5(6) . . . . ?
C8A C15A C16A C13A 5.2(6) . . . . ?
C8B C15B C16B N1B 175.4(6) . . . . ?
C8B C15B C16B C13B -0.7(6) . . . . ?
C17B C13B C16B N1B -26.2(9) . . . . ?
C14B C13B C16B N1B -149.1(6) . . . . ?
C12B C13B C16B N1B 98.5(7) . . . . ?
C17B C13B C16B C15B 150.3(6) . . . . ?
C14B C13B C16B C15B 27.4(6) . . . . ?
C12B C13B C16B C15B -85.1(6) . . . . ?
C3A C4A C19A O1A 178.5(6) . . . . ?
C5A C4A C19A O1A 54.2(9) . . . . ?
C18A C4A C19A O1A -64.4(9) . . . . ?
C3A C4A C19A O2A -3.5(8) . . . . ?
C5A C4A C19A O2A -127.8(6) . . . . ?
C18A C4A C19A O2A 113.5(6) . . . . ?
C18B C4B C19B O1B 104.0(8) . . . . ?
C3B C4B C19B O1B -11.7(10) . . . . ?
C5B C4B C19B O1B -132.5(8) . . . . ?
C18B C4B C19B O2B -71.3(7) . . . . ?
C3B C4B C19B O2B 173.1(6) . . . . ?
C5B C4B C19B O2B 52.2(8) . . . . ?
C28A C23A C24A C25A -1.1(11) . . . . ?
C28B C23B C24B C25B -2.0(11) . . . . ?
C23A C24A C25A C26A 0.9(10) . . . . ?
C23A C24A C25A C22A 177.7(6) . . . . ?
O3A C22A C25A C24A -144.6(6) . . . . ?
N2A C22A C25A C24A 36.0(9) . . . . ?
O3A C22A C25A C26A 32.2(9) . . . . ?
N2A C22A C25A C26A -147.2(6) . . . . ?
C23B C24B C25B C26B 0.5(11) . . . . ?
C23B C24B C25B C22B -179.6(6) . . . . ?
O3B C22B C25B C24B 141.6(7) . . . . ?
N2B C22B C25B C24B -36.8(9) . . . . ?
O3B C22B C25B C26B -38.4(9) . . . . ?
N2B C22B C25B C26B 143.2(6) . . . . ?
C24A C25A C26A N3A -1.3(10) . . . . ?
C22A C25A C26A N3A -178.3(6) . . . . ?
C24B C25B C26B N3B -1.3(11) . . . . ?
C22B C25B C26B N3B 178.7(7) . . . . ?
C24A C23A C28A N3A 1.5(12) . . . . ?
C24B C23B C28B N3B 5.5(15) . . . . ?
C13A C16A N1A N2A 178.0(5) . . . . ?
C15A C16A N1A N2A -2.4(9) . . . . ?
C15B C16B N1B N2B 10.3(9) . . . . ?
C13B C16B N1B N2B -174.0(5) . . . . ?
O3A C22A N2A N1A -3.7(9) . . . . ?
C25A C22A N2A N1A 175.7(5) . . . . ?
C16A N1A N2A C22A -178.7(5) . . . . ?
O3B C22B N2B N1B 19.6(9) . . . . ?
C25B C22B N2B N1B -162.0(5) . . . . ?
C16B N1B N2B C22B -153.6(6) . . . . ?
C23A C28A N3A C26A -1.8(11) . . . . ?
C25A C26A N3A C28A 1.7(10) . . . . ?
C23B C28B N3B C26B -6.1(16) . . . . ?
C25B C26B N3B C28B 3.4(12) . . . . ?
O1A C19A O2A C21A -2.3(9) . . . . ?
C4A C19A O2A C21A 179.6(6) . . . . ?
O1B C19B O2B C21B 3.5(10) . . . . ?
C4B C19B O2B C21B 179.0(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.057

_database_code_depnum_ccdc_archive 'CCDC 973308'
#######################################################################
#
#                 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_kat118_fin

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;Methyl 16-[N'-(pyridin-4-ylcarbonyl)hydrazono]-
ent-beyeran-19-oate
;
_chemical_name_common            ?
_chemical_formula_moiety         'C27 H37 N3 O3'
_chemical_formula_sum            'C27 H37 N3 O3'
_chemical_melting_point          548

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless

_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         451.60

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_int_tables_number      4
_chemical_absolute_configuration syn

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

_cell_length_a                   8.015(2)
_cell_length_b                   19.658(5)
_cell_length_c                   15.418(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.118(4)
_cell_angle_gamma                90.00
_cell_volume                     2425.6(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             976
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9607
_exptl_absorpt_correction_T_max  0.9920
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22301
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_sigmaI/netI    0.1387
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         28.00
_reflns_number_total             11612
_reflns_number_gt                6623
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_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)+(0.0445P)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       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.6(13)
_refine_ls_number_reflns         11612
_refine_ls_number_parameters     611
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1287
_refine_ls_R_factor_gt           0.0696
_refine_ls_wR_factor_ref         0.1522
_refine_ls_wR_factor_gt          0.1238
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_restrained_S_all      0.966
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.004

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
C1A C 0.8183(5) 1.14781(19) 0.7259(3) 0.0361(9) Uani 1 1 d . . .
H1A1 H 0.7635 1.1621 0.6697 0.043 Uiso 1 1 calc R . .
H1A2 H 0.7296 1.1337 0.7644 0.043 Uiso 1 1 calc R . .
C1B C 0.6574(5) 0.4899(2) 0.6118(2) 0.0378(10) Uani 1 1 d . . .
H1B1 H 0.5695 0.4727 0.5699 0.045 Uiso 1 1 calc R . .
H1B2 H 0.7192 0.5260 0.5822 0.045 Uiso 1 1 calc R . .
C2A C 0.9110(5) 1.20816(19) 0.7666(3) 0.0406(10) Uani 1 1 d . . .
H2A1 H 0.9538 1.1960 0.8260 0.049 Uiso 1 1 calc R . .
H2A2 H 0.8328 1.2468 0.7711 0.049 Uiso 1 1 calc R . .
C2B C 0.7782(5) 0.4318(2) 0.6352(3) 0.0442(11) Uani 1 1 d . . .
H2B1 H 0.8189 0.4116 0.5814 0.053 Uiso 1 1 calc R . .
H2B2 H 0.8759 0.4497 0.6701 0.053 Uiso 1 1 calc R . .
C3A C 1.0561(5) 1.22967(19) 0.7133(3) 0.0404(10) Uani 1 1 d . . .
H3A1 H 1.1152 1.2681 0.7429 0.048 Uiso 1 1 calc R . .
H3A2 H 1.0115 1.2461 0.6559 0.048 Uiso 1 1 calc R . .
C3B C 0.6921(6) 0.3774(2) 0.6866(3) 0.0432(11) Uani 1 1 d . . .
H3B1 H 0.7739 0.3412 0.7026 0.052 Uiso 1 1 calc R . .
H3B2 H 0.6019 0.3567 0.6489 0.052 Uiso 1 1 calc R . .
C4A C 1.1813(5) 1.17230(18) 0.6996(2) 0.0314(9) Uani 1 1 d . . .
C4B C 0.6174(5) 0.40397(19) 0.7691(2) 0.0334(9) Uani 1 1 d . . .
C5A C 1.0831(4) 1.11006(18) 0.6593(2) 0.0284(8) Uani 1 1 d . . .
H5A H 1.0316 1.1277 0.6032 0.034 Uiso 1 1 calc R . .
C5B C 0.4967(4) 0.46377(18) 0.7428(2) 0.0272(8) Uani 1 1 d . . .
H5B H 0.4111 0.4425 0.7017 0.033 Uiso 1 1 calc R . .
C6A C 1.1892(4) 1.04997(18) 0.6328(2) 0.0300(9) Uani 1 1 d . . .
H6A1 H 1.2864 1.0668 0.6022 0.036 Uiso 1 1 calc R . .
H6A2 H 1.2316 1.0252 0.6854 0.036 Uiso 1 1 calc R . .
C6B C 0.3945(4) 0.49284(19) 0.8155(2) 0.0300(9) Uani 1 1 d . . .
H6B1 H 0.3534 0.4553 0.8515 0.036 Uiso 1 1 calc R . .
H6B2 H 0.4657 0.5230 0.8533 0.036 Uiso 1 1 calc R . .
C7A C 1.0870(4) 1.00184(19) 0.5737(2) 0.0300(9) Uani 1 1 d . . .
H7A1 H 1.0531 1.0260 0.5192 0.036 Uiso 1 1 calc R . .
H7A2 H 1.1581 0.9629 0.5586 0.036 Uiso 1 1 calc R . .
C7B C 0.2481(4) 0.53269(18) 0.7757(2) 0.0295(9) Uani 1 1 d . . .
H7B1 H 0.1836 0.5516 0.8231 0.035 Uiso 1 1 calc R . .
H7B2 H 0.1738 0.5010 0.7418 0.035 Uiso 1 1 calc R . .
C8A C 0.9320(4) 0.97502(17) 0.6142(2) 0.0251(8) Uani 1 1 d . . .
C8B C 0.2959(4) 0.59091(18) 0.7164(2) 0.0255(8) Uani 1 1 d . . .
C9A C 0.8300(4) 1.03349(18) 0.6526(2) 0.0275(8) Uani 1 1 d . . .
H9A H 0.7846 1.0600 0.6012 0.033 Uiso 1 1 calc R . .
C9B C 0.4231(4) 0.56666(18) 0.6510(2) 0.0266(8) Uani 1 1 d . . .
H9B H 0.3582 0.5363 0.6095 0.032 Uiso 1 1 calc R . .
C10A C 0.9323(4) 1.08626(17) 0.7103(2) 0.0251(8) Uani 1 1 d . . .
C10B C 0.5728(5) 0.52186(18) 0.6890(2) 0.0273(8) Uani 1 1 d . . .
C11A C 0.6763(4) 1.00588(19) 0.6955(2) 0.0292(9) Uani 1 1 d . . .
H11A H 0.7123 0.9845 0.7516 0.035 Uiso 1 1 calc R . .
H11B H 0.6013 1.0443 0.7080 0.035 Uiso 1 1 calc R . .
C11B C 0.4771(5) 0.62705(18) 0.5963(2) 0.0313(9) Uani 1 1 d . . .
H11C H 0.5398 0.6099 0.5473 0.038 Uiso 1 1 calc R . .
H11D H 0.5532 0.6565 0.6325 0.038 Uiso 1 1 calc R . .
C12A C 0.5789(4) 0.95373(19) 0.6396(2) 0.0292(8) Uani 1 1 d . . .
H12A H 0.5175 0.9774 0.5910 0.035 Uiso 1 1 calc R . .
H12B H 0.4958 0.9310 0.6751 0.035 Uiso 1 1 calc R . .
C12B C 0.3285(5) 0.66951(19) 0.5605(2) 0.0351(10) Uani 1 1 d . . .
H12C H 0.2719 0.6448 0.5113 0.042 Uiso 1 1 calc R . .
H12D H 0.3707 0.7130 0.5378 0.042 Uiso 1 1 calc R . .
C13A C 0.6941(4) 0.89974(19) 0.6027(2) 0.0279(8) Uani 1 1 d . . .
C13B C 0.1995(5) 0.68514(19) 0.6287(2) 0.0304(9) Uani 1 1 d . . .
C14A C 0.8175(4) 0.9368(2) 0.5472(2) 0.0322(9) Uani 1 1 d . . .
H14A H 0.7588 0.9689 0.5066 0.039 Uiso 1 1 calc R . .
H14B H 0.8822 0.9042 0.5134 0.039 Uiso 1 1 calc R . .
C14B C 0.1420(5) 0.61767(18) 0.6648(2) 0.0330(9) Uani 1 1 d . . .
H14C H 0.1068 0.5860 0.6174 0.040 Uiso 1 1 calc R . .
H14D H 0.0478 0.6243 0.7029 0.040 Uiso 1 1 calc R . .
C15A C 0.9679(4) 0.91709(16) 0.6806(2) 0.0242(8) Uani 1 1 d . . .
H15A H 1.0661 0.8900 0.6650 0.029 Uiso 1 1 calc R . .
H15B H 0.9889 0.9356 0.7399 0.029 Uiso 1 1 calc R . .
C15B C 0.3570(4) 0.65603(17) 0.7651(2) 0.0263(8) Uani 1 1 d . . .
H15C H 0.3110 0.6584 0.8233 0.032 Uiso 1 1 calc R . .
H15D H 0.4805 0.6571 0.7718 0.032 Uiso 1 1 calc R . .
C16A C 0.8114(4) 0.87431(18) 0.6750(2) 0.0253(8) Uani 1 1 d . . .
C16B C 0.2922(4) 0.71411(19) 0.7084(2) 0.0252(8) Uani 1 1 d . . .
C17A C 0.5928(5) 0.84340(19) 0.5560(2) 0.0375(10) Uani 1 1 d . . .
H17A H 0.6690 0.8100 0.5324 0.056 Uiso 1 1 calc R . .
H17B H 0.5224 0.8632 0.5085 0.056 Uiso 1 1 calc R . .
H17C H 0.5219 0.8209 0.5972 0.056 Uiso 1 1 calc R . .
C17B C 0.0619(5) 0.7305(2) 0.5898(3) 0.0453(11) Uani 1 1 d . . .
H17D H 0.0101 0.7088 0.5379 0.068 Uiso 1 1 calc R . .
H17E H 0.1094 0.7745 0.5740 0.068 Uiso 1 1 calc R . .
H17F H -0.0227 0.7377 0.6325 0.068 Uiso 1 1 calc R . .
C18A C 1.3093(5) 1.1977(2) 0.6358(3) 0.0432(11) Uani 1 1 d . . .
H18A H 1.3583 1.2407 0.6571 0.065 Uiso 1 1 calc R . .
H18B H 1.2532 1.2050 0.5785 0.065 Uiso 1 1 calc R . .
H18C H 1.3978 1.1637 0.6313 0.065 Uiso 1 1 calc R . .
C18B C 0.5177(5) 0.3460(2) 0.8096(3) 0.0428(10) Uani 1 1 d . . .
H18D H 0.4147 0.3378 0.7740 0.064 Uiso 1 1 calc R . .
H18E H 0.4896 0.3589 0.8685 0.064 Uiso 1 1 calc R . .
H18F H 0.5855 0.3045 0.8122 0.064 Uiso 1 1 calc R . .
C19A C 1.2845(5) 1.1529(2) 0.7808(3) 0.0320(9) Uani 1 1 d . . .
C19B C 0.7594(5) 0.4199(2) 0.8354(3) 0.0373(10) Uani 1 1 d . . .
C20A C 0.9899(4) 1.05697(18) 0.8008(2) 0.0283(8) Uani 1 1 d . . .
H20A H 1.0791 1.0236 0.7939 0.042 Uiso 1 1 calc R . .
H20B H 0.8952 1.0349 0.8269 0.042 Uiso 1 1 calc R . .
H20C H 1.0318 1.0940 0.8386 0.042 Uiso 1 1 calc R . .
C20B C 0.7035(4) 0.5624(2) 0.7429(2) 0.0339(9) Uani 1 1 d . . .
H20D H 0.8018 0.5338 0.7559 0.051 Uiso 1 1 calc R . .
H20E H 0.6565 0.5770 0.7972 0.051 Uiso 1 1 calc R . .
H20F H 0.7360 0.6025 0.7100 0.051 Uiso 1 1 calc R . .
C21A C 1.3560(5) 1.1784(2) 0.9274(3) 0.0527(12) Uani 1 1 d . . .
H21A H 1.3292 1.1320 0.9454 0.079 Uiso 1 1 calc R . .
H21B H 1.3284 1.2105 0.9732 0.079 Uiso 1 1 calc R . .
H21C H 1.4755 1.1815 0.9175 0.079 Uiso 1 1 calc R . .
C21B C 0.8377(5) 0.4728(2) 0.9689(3) 0.0468(11) Uani 1 1 d . . .
H21D H 0.8571 0.4334 1.0071 0.070 Uiso 1 1 calc R . .
H21E H 0.8020 0.5117 1.0031 0.070 Uiso 1 1 calc R . .
H21F H 0.9413 0.4844 0.9413 0.070 Uiso 1 1 calc R . .
C22A C 0.8512(4) 0.75096(18) 0.8364(2) 0.0253(8) Uani 1 1 d . . .
C22B C 0.3595(4) 0.85744(17) 0.8310(2) 0.0242(8) Uani 1 1 d . . .
C23A C 1.2113(5) 0.7403(2) 1.0044(3) 0.0410(10) Uani 1 1 d . . .
H23A H 1.2872 0.7699 1.0351 0.049 Uiso 1 1 calc R . .
C23B C 0.7330(4) 0.8988(2) 0.9828(2) 0.0318(9) Uani 1 1 d . . .
H23B H 0.8160 0.8758 1.0180 0.038 Uiso 1 1 calc R . .
C24A C 1.0950(4) 0.76914(19) 0.9451(2) 0.0312(9) Uani 1 1 d . . .
H24A H 1.0920 0.8169 0.9357 0.037 Uiso 1 1 calc R . .
C24B C 0.6154(4) 0.86050(19) 0.9368(2) 0.0277(8) Uani 1 1 d . . .
H24B H 0.6193 0.8122 0.9396 0.033 Uiso 1 1 calc R . .
C25A C 0.9838(4) 0.72634(18) 0.9003(2) 0.0229(8) Uani 1 1 d . . .
C25B C 0.4914(4) 0.89267(17) 0.8863(2) 0.0227(8) Uani 1 1 d . . .
C26A C 0.9905(5) 0.65766(19) 0.9193(2) 0.0296(9) Uani 1 1 d . . .
H26A H 0.9123 0.6271 0.8919 0.035 Uiso 1 1 calc R . .
C26B C 0.4919(4) 0.96317(18) 0.8858(2) 0.0261(8) Uani 1 1 d . . .
H26B H 0.4075 0.9876 0.8533 0.031 Uiso 1 1 calc R . .
C27A C 1.1125(5) 0.63388(19) 0.9787(2) 0.0327(9) Uani 1 1 d . . .
H27A H 1.1173 0.5864 0.9899 0.039 Uiso 1 1 calc R . .
C27B C 0.6163(5) 0.9973(2) 0.9330(2) 0.0328(9) Uani 1 1 d . . .
H27B H 0.6155 1.0456 0.9312 0.039 Uiso 1 1 calc R . .
N1A N 0.7717(3) 0.82388(15) 0.72231(18) 0.0255(7) Uani 1 1 d . . .
N1B N 0.2982(3) 0.77771(15) 0.72070(18) 0.0256(7) Uani 1 1 d . . .
N2A N 0.8909(4) 0.80387(15) 0.78629(19) 0.0242(7) Uani 1 1 d . . .
N2B N 0.4007(4) 0.79844(15) 0.79337(19) 0.0262(7) Uani 1 1 d . . .
N3A N 1.2236(4) 0.67401(17) 1.0209(2) 0.0403(8) Uani 1 1 d . . .
N3B N 0.7372(4) 0.96714(16) 0.9809(2) 0.0340(8) Uani 1 1 d . . .
O1A O 1.3825(3) 1.10672(14) 0.78692(17) 0.0402(7) Uani 1 1 d . . .
O1B O 0.8999(4) 0.40059(17) 0.8313(2) 0.0622(9) Uani 1 1 d . . .
O2A O 1.2606(3) 1.19479(13) 0.84869(18) 0.0420(7) Uani 1 1 d . . .
O2B O 0.7092(3) 0.45667(13) 0.90282(16) 0.0379(7) Uani 1 1 d . . .
O3A O 0.7134(3) 0.72288(13) 0.83140(16) 0.0328(6) Uani 1 1 d . . .
O3B O 0.2187(3) 0.88245(12) 0.82176(15) 0.0295(6) Uani 1 1 d . . .
H2A H 0.992(4) 0.8224(18) 0.789(2) 0.030(11) Uiso 1 1 d . . .
H2B H 0.511(5) 0.781(2) 0.801(3) 0.056(13) Uiso 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
C1A C2A 1.517(5) . ?
C1A C10A 1.543(5) . ?
C1B C2B 1.528(5) . ?
C1B C10B 1.536(5) . ?
C2A C3A 1.520(5) . ?
C2B C3B 1.518(5) . ?
C3A C4A 1.532(5) . ?
C3B C4B 1.527(5) . ?
C4A C19A 1.511(5) . ?
C4A C18A 1.543(5) . ?
C4A C5A 1.565(5) . ?
C4B C19B 1.521(5) . ?
C4B C18B 1.544(5) . ?
C4B C5B 1.561(5) . ?
C5A C6A 1.524(5) . ?
C5A C10A 1.550(5) . ?
C5B C6B 1.534(5) . ?
C5B C10B 1.555(5) . ?
C6A C7A 1.521(5) . ?
C6B C7B 1.513(5) . ?
C7A C8A 1.515(5) . ?
C7B C8B 1.527(5) . ?
C8A C14A 1.540(5) . ?
C8A C9A 1.546(5) . ?
C8A C15A 1.548(5) . ?
C8B C14B 1.524(5) . ?
C8B C9B 1.547(5) . ?
C8B C15B 1.550(5) . ?
C9A C11A 1.530(5) . ?
C9A C10A 1.569(5) . ?
C9B C11B 1.532(5) . ?
C9B C10B 1.576(5) . ?
C10A C20A 1.556(5) . ?
C10B C20B 1.525(5) . ?
C11A C12A 1.526(5) . ?
C11B C12B 1.533(5) . ?
C12A C13A 1.536(5) . ?
C12B C13B 1.545(5) . ?
C13A C16A 1.504(5) . ?
C13A C14A 1.528(5) . ?
C13A C17A 1.530(5) . ?
C13B C16B 1.512(5) . ?
C13B C17B 1.516(5) . ?
C13B C14B 1.520(5) . ?
C15A C16A 1.509(5) . ?
C15B C16B 1.513(5) . ?
C16A N1A 1.281(4) . ?
C16B N1B 1.265(4) . ?
C19A O1A 1.201(4) . ?
C19A O2A 1.353(4) . ?
C19B O1B 1.193(5) . ?
C19B O2B 1.346(5) . ?
C21A O2A 1.436(5) . ?
C21B O2B 1.444(4) . ?
C22A O3A 1.233(4) . ?
C22A N2A 1.344(4) . ?
C22A C25A 1.490(5) . ?
C22B O3B 1.232(4) . ?
C22B N2B 1.346(4) . ?
C22B C25B 1.492(4) . ?
C23A N3A 1.330(5) . ?
C23A C24A 1.390(5) . ?
C23B N3B 1.343(5) . ?
C23B C24B 1.375(5) . ?
C24A C25A 1.383(5) . ?
C24B C25B 1.382(4) . ?
C25A C26A 1.382(5) . ?
C25B C26B 1.386(5) . ?
C26A C27A 1.384(5) . ?
C26B C27B 1.378(5) . ?
C27A N3A 1.333(5) . ?
C27B N3B 1.326(5) . ?
N1A N2A 1.392(4) . ?
N1B N2B 1.413(4) . ?

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
C2A C1A C10A 113.4(3) . . ?
C2B C1B C10B 115.0(3) . . ?
C1A C2A C3A 111.5(3) . . ?
C3B C2B C1B 110.4(3) . . ?
C2A C3A C4A 113.3(3) . . ?
C2B C3B C4B 113.8(3) . . ?
C19A C4A C3A 113.9(3) . . ?
C19A C4A C18A 104.9(3) . . ?
C3A C4A C18A 108.2(3) . . ?
C19A C4A C5A 111.9(3) . . ?
C3A C4A C5A 108.1(3) . . ?
C18A C4A C5A 109.7(3) . . ?
C19B C4B C3B 108.5(3) . . ?
C19B C4B C18B 105.3(3) . . ?
C3B C4B C18B 108.7(3) . . ?
C19B C4B C5B 116.8(3) . . ?
C3B C4B C5B 107.9(3) . . ?
C18B C4B C5B 109.5(3) . . ?
C6A C5A C10A 111.3(3) . . ?
C6A C5A C4A 115.9(3) . . ?
C10A C5A C4A 115.1(3) . . ?
C6B C5B C10B 110.9(3) . . ?
C6B C5B C4B 116.1(3) . . ?
C10B C5B C4B 115.8(3) . . ?
C7A C6A C5A 110.6(3) . . ?
C7B C6B C5B 109.3(3) . . ?
C8A C7A C6A 113.4(3) . . ?
C6B C7B C8B 114.6(3) . . ?
C7A C8A C14A 111.4(3) . . ?
C7A C8A C9A 111.2(3) . . ?
C14A C8A C9A 108.1(3) . . ?
C7A C8A C15A 113.7(3) . . ?
C14A C8A C15A 99.7(3) . . ?
C9A C8A C15A 112.2(3) . . ?
C14B C8B C7B 110.4(3) . . ?
C14B C8B C9B 108.1(3) . . ?
C7B C8B C9B 110.8(3) . . ?
C14B C8B C15B 101.1(3) . . ?
C7B C8B C15B 114.4(3) . . ?
C9B C8B C15B 111.6(3) . . ?
C11A C9A C8A 110.9(3) . . ?
C11A C9A C10A 113.4(3) . . ?
C8A C9A C10A 115.9(3) . . ?
C11B C9B C8B 109.6(3) . . ?
C11B C9B C10B 113.9(3) . . ?
C8B C9B C10B 116.5(3) . . ?
C1A C10A C5A 109.1(3) . . ?
C1A C10A C20A 107.4(3) . . ?
C5A C10A C20A 111.4(3) . . ?
C1A C10A C9A 108.1(3) . . ?
C5A C10A C9A 108.0(3) . . ?
C20A C10A C9A 112.6(3) . . ?
C20B C10B C1B 108.5(3) . . ?
C20B C10B C5B 111.8(3) . . ?
C1B C10B C5B 108.4(3) . . ?
C20B C10B C9B 113.4(3) . . ?
C1B C10B C9B 107.4(3) . . ?
C5B C10B C9B 107.2(3) . . ?
C12A C11A C9A 113.1(3) . . ?
C9B C11B C12B 112.5(3) . . ?
C11A C12A C13A 112.0(3) . . ?
C11B C12B C13B 113.5(3) . . ?
C16A C13A C14A 100.2(3) . . ?
C16A C13A C17A 113.8(3) . . ?
C14A C13A C17A 115.1(3) . . ?
C16A C13A C12A 108.6(3) . . ?
C14A C13A C12A 107.4(3) . . ?
C17A C13A C12A 111.1(3) . . ?
C16B C13B C17B 114.4(3) . . ?
C16B C13B C14B 100.1(3) . . ?
C17B C13B C14B 115.5(3) . . ?
C16B C13B C12B 108.1(3) . . ?
C17B C13B C12B 110.4(3) . . ?
C14B C13B C12B 107.7(3) . . ?
C13A C14A C8A 103.7(3) . . ?
C13B C14B C8B 103.9(3) . . ?
C16A C15A C8A 104.4(3) . . ?
C16B C15B C8B 104.7(3) . . ?
N1A C16A C13A 121.0(3) . . ?
N1A C16A C15A 129.1(3) . . ?
C13A C16A C15A 110.0(3) . . ?
N1B C16B C13B 120.5(3) . . ?
N1B C16B C15B 130.5(3) . . ?
C13B C16B C15B 108.9(3) . . ?
O1A C19A O2A 121.2(4) . . ?
O1A C19A C4A 125.6(4) . . ?
O2A C19A C4A 113.2(3) . . ?
O1B C19B O2B 122.3(4) . . ?
O1B C19B C4B 125.0(4) . . ?
O2B C19B C4B 112.6(3) . . ?
O3A C22A N2A 123.4(3) . . ?
O3A C22A C25A 120.0(3) . . ?
N2A C22A C25A 116.7(3) . . ?
O3B C22B N2B 122.6(3) . . ?
O3B C22B C25B 119.8(3) . . ?
N2B C22B C25B 117.6(3) . . ?
N3A C23A C24A 124.4(4) . . ?
N3B C23B C24B 123.6(3) . . ?
C25A C24A C23A 118.1(4) . . ?
C23B C24B C25B 119.5(3) . . ?
C26A C25A C24A 118.1(3) . . ?
C26A C25A C22A 118.4(3) . . ?
C24A C25A C22A 123.4(3) . . ?
C24B C25B C26B 117.3(3) . . ?
C24B C25B C22B 125.1(3) . . ?
C26B C25B C22B 117.6(3) . . ?
C25A C26A C27A 119.2(4) . . ?
C27B C26B C25B 119.1(3) . . ?
N3A C27A C26A 123.5(4) . . ?
N3B C27B C26B 124.2(4) . . ?
C16A N1A N2A 116.1(3) . . ?
C16B N1B N2B 114.8(3) . . ?
C22A N2A N1A 116.8(3) . . ?
C22B N2B N1B 116.4(3) . . ?
C23A N3A C27A 116.5(3) . . ?
C27B N3B C23B 116.2(3) . . ?
C19A O2A C21A 115.2(3) . . ?
C19B O2B C21B 115.5(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.052

_database_code_depnum_ccdc_archive 'CCDC 973309'
#######################################################################
#
#                 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_kat132

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;Methyl 16-[N'-(Pyridin-2-ylcarbonyl)hydrazono]-
ent-beyeran-19-oate
;
_chemical_name_common            ?
_chemical_formula_moiety         'C27 H37 N3 O3'
_chemical_formula_sum            'C27 H37 N3 O3'
_chemical_melting_point          458

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless

_diffrn_ambient_temperature      296(2)
_chemical_formula_weight         451.60

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_int_tables_number      4
_chemical_absolute_configuration syn

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

_cell_length_a                   8.2469(6)
_cell_length_b                   20.1562(15)
_cell_length_c                   15.1218(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.9380(10)
_cell_angle_gamma                90.00
_cell_volume                     2500.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             976
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9589
_exptl_absorpt_correction_T_max  0.9837
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42654
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         28.00
_reflns_number_total             11801
_reflns_number_gt                7910
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_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)+(0.0504P)²+0.1401P] 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       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.6(8)
_refine_ls_number_reflns         11801
_refine_ls_number_parameters     611
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1106
_refine_ls_wR_factor_gt          0.0964
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.000
_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
H2A H -0.001(3) 0.6255(11) 0.7961(14) 0.065(7) Uiso 1 1 d . . .
H2B H 0.517(3) 0.5675(10) 0.8125(14) 0.061(6) Uiso 1 1 d . . .
C1A C -0.1185(3) 0.94630(11) 0.73272(15) 0.0641(5) Uani 1 1 d . . .
H1A1 H -0.1604 0.9608 0.6736 0.077 Uiso 1 1 calc R . .
H1A2 H -0.2112 0.9352 0.7645 0.077 Uiso 1 1 calc R . .
C1B C 0.6727(3) 0.29631(13) 0.60997(14) 0.0730(6) Uani 1 1 d . . .
H1B1 H 0.5929 0.2801 0.5633 0.088 Uiso 1 1 calc R . .
H1B2 H 0.7357 0.3308 0.5846 0.088 Uiso 1 1 calc R . .
C2A C -0.0272(3) 1.00314(11) 0.77992(17) 0.0730(6) Uani 1 1 d . . .
H2A1 H -0.0006 0.9916 0.8420 0.088 Uiso 1 1 calc R . .
H2A2 H -0.0971 1.0420 0.7773 0.088 Uiso 1 1 calc R . .
C2B C 0.7861(3) 0.23969(14) 0.64112(16) 0.0848(8) Uani 1 1 d . . .
H2B1 H 0.8326 0.2208 0.5904 0.102 Uiso 1 1 calc R . .
H2B2 H 0.8748 0.2568 0.6819 0.102 Uiso 1 1 calc R . .
C3A C 0.1292(3) 1.02001(11) 0.73931(17) 0.0773(7) Uani 1 1 d . . .
H3A1 H 0.1870 1.0541 0.7752 0.093 Uiso 1 1 calc R . .
H3A2 H 0.1007 1.0384 0.6805 0.093 Uiso 1 1 calc R . .
C3B C 0.6975(4) 0.18578(13) 0.68710(16) 0.0820(7) Uani 1 1 d . . .
H3B1 H 0.7757 0.1521 0.7089 0.098 Uiso 1 1 calc R . .
H3B2 H 0.6184 0.1650 0.6438 0.098 Uiso 1 1 calc R . .
C4A C 0.2444(3) 0.96092(11) 0.73164(16) 0.0665(6) Uani 1 1 d . . .
C4B C 0.6094(3) 0.21100(11) 0.76502(13) 0.0630(5) Uani 1 1 d . . .
C5A C 0.1427(2) 0.90339(9) 0.68330(13) 0.0530(5) Uani 1 1 d . . .
H5A H 0.1035 0.9220 0.6251 0.064 Uiso 1 1 calc R . .
C5B C 0.4978(2) 0.27034(10) 0.73275(12) 0.0550(5) Uani 1 1 d . . .
H5B H 0.4200 0.2512 0.6863 0.066 Uiso 1 1 calc R . .
C6A C 0.2410(2) 0.84245(10) 0.66133(14) 0.0554(5) Uani 1 1 d . . .
H6A1 H 0.3401 0.8564 0.6372 0.067 Uiso 1 1 calc R . .
H6A2 H 0.2716 0.8173 0.7152 0.067 Uiso 1 1 calc R . .
C6B C 0.3912(3) 0.29856(12) 0.79954(15) 0.0648(5) Uani 1 1 d . . .
H6B1 H 0.4570 0.3254 0.8427 0.078 Uiso 1 1 calc R . .
H6B2 H 0.3442 0.2626 0.8310 0.078 Uiso 1 1 calc R . .
C7A C 0.1415(2) 0.79916(11) 0.59444(13) 0.0591(5) Uani 1 1 d . . .
H7A1 H 0.1183 0.8239 0.5395 0.071 Uiso 1 1 calc R . .
H7A2 H 0.2062 0.7608 0.5817 0.071 Uiso 1 1 calc R . .
C7B C 0.2557(3) 0.34073(12) 0.75268(16) 0.0697(6) Uani 1 1 d . . .
H7B1 H 0.1850 0.3124 0.7137 0.084 Uiso 1 1 calc R . .
H7B2 H 0.1910 0.3590 0.7969 0.084 Uiso 1 1 calc R . .
C8A C -0.0176(2) 0.77547(10) 0.62463(12) 0.0498(4) Uani 1 1 d . . .
C8B C 0.3152(2) 0.39704(10) 0.69857(13) 0.0556(5) Uani 1 1 d . . .
C9A C -0.1138(2) 0.83437(10) 0.65958(12) 0.0497(4) Uani 1 1 d . . .
H9A H -0.1492 0.8609 0.6068 0.060 Uiso 1 1 calc R . .
C9B C 0.4446(2) 0.37283(10) 0.63920(12) 0.0548(5) Uani 1 1 d . . .
H9B H 0.3845 0.3450 0.5939 0.066 Uiso 1 1 calc R . .
C10A C -0.0157(2) 0.88341(9) 0.72448(12) 0.0486(4) Uani 1 1 d . . .
C10B C 0.5826(2) 0.32677(10) 0.68434(11) 0.0513(5) Uani 1 1 d . . .
C11A C -0.2721(2) 0.80898(11) 0.69320(14) 0.0583(5) Uani 1 1 d . . .
H11A H -0.2456 0.7872 0.7501 0.070 Uiso 1 1 calc R . .
H11B H -0.3414 0.8466 0.7028 0.070 Uiso 1 1 calc R . .
C11B C 0.5068(3) 0.43160(12) 0.58752(14) 0.0691(6) Uani 1 1 d . . .
H11C H 0.5789 0.4584 0.6278 0.083 Uiso 1 1 calc R . .
H11D H 0.5697 0.4147 0.5417 0.083 Uiso 1 1 calc R . .
C12A C -0.3663(2) 0.76087(12) 0.62998(14) 0.0657(6) Uani 1 1 d . . .
H12A H -0.4191 0.7854 0.5798 0.079 Uiso 1 1 calc R . .
H12B H -0.4509 0.7399 0.6603 0.079 Uiso 1 1 calc R . .
C12B C 0.3692(3) 0.47555(13) 0.54423(14) 0.0797(7) Uani 1 1 d . . .
H12C H 0.3167 0.4530 0.4923 0.096 Uiso 1 1 calc R . .
H12D H 0.4159 0.5164 0.5243 0.096 Uiso 1 1 calc R . .
C13A C -0.2574(2) 0.70689(11) 0.59551(13) 0.0613(5) Uani 1 1 d . . .
C13B C 0.2401(3) 0.49267(12) 0.60660(14) 0.0714(6) Uani 1 1 d . . .
C14A C -0.1264(3) 0.74206(11) 0.54851(13) 0.0623(5) Uani 1 1 d . . .
H14A H -0.1745 0.7748 0.5066 0.075 Uiso 1 1 calc R . .
H14B H -0.0645 0.7106 0.5170 0.075 Uiso 1 1 calc R . .
C14B C 0.1723(3) 0.42755(12) 0.63821(16) 0.0744(7) Uani 1 1 d . . .
H14C H 0.1392 0.3986 0.5883 0.089 Uiso 1 1 calc R . .
H14D H 0.0793 0.4354 0.6712 0.089 Uiso 1 1 calc R . .
C15A C 0.0016(2) 0.71694(9) 0.69123(13) 0.0515(4) Uani 1 1 d . . .
H15A H 0.0959 0.6902 0.6815 0.062 Uiso 1 1 calc R . .
H15B H 0.0139 0.7331 0.7520 0.062 Uiso 1 1 calc R . .
C15B C 0.3741(2) 0.45929(10) 0.75330(12) 0.0553(5) Uani 1 1 d . . .
H15C H 0.3210 0.4620 0.8075 0.066 Uiso 1 1 calc R . .
H15D H 0.4911 0.4578 0.7688 0.066 Uiso 1 1 calc R . .
C16A C -0.1516(2) 0.67752(10) 0.67336(13) 0.0532(5) Uani 1 1 d . . .
C16B C 0.3277(2) 0.51763(11) 0.69355(13) 0.0587(5) Uani 1 1 d . . .
C17A C -0.3567(3) 0.65507(15) 0.53994(17) 0.0864(8) Uani 1 1 d . . .
H17A H -0.2848 0.6219 0.5205 0.130 Uiso 1 1 calc R . .
H17B H -0.4145 0.6761 0.4891 0.130 Uiso 1 1 calc R . .
H17C H -0.4332 0.6347 0.5752 0.130 Uiso 1 1 calc R . .
C17B C 0.1136(4) 0.54116(16) 0.56327(19) 0.1043(10) Uani 1 1 d . . .
H17D H 0.0293 0.5476 0.6017 0.156 Uiso 1 1 calc R . .
H17E H 0.0670 0.5235 0.5074 0.156 Uiso 1 1 calc R . .
H17F H 0.1651 0.5829 0.5535 0.156 Uiso 1 1 calc R . .
C18A C 0.3784(4) 0.98277(14) 0.6736(2) 0.0954(9) Uani 1 1 d . . .
H18D H 0.4293 1.0226 0.6977 0.143 Uiso 1 1 calc R . .
H18E H 0.3304 0.9910 0.6140 0.143 Uiso 1 1 calc R . .
H18F H 0.4586 0.9483 0.6730 0.143 Uiso 1 1 calc R . .
C18B C 0.5058(4) 0.15409(13) 0.79600(19) 0.0890(8) Uani 1 1 d . . .
H18A H 0.5717 0.1150 0.8051 0.134 Uiso 1 1 calc R . .
H18B H 0.4165 0.1454 0.7515 0.134 Uiso 1 1 calc R . .
H18C H 0.4641 0.1662 0.8507 0.134 Uiso 1 1 calc R . .
C19A C 0.3341(3) 0.93860(12) 0.81960(17) 0.0702(6) Uani 1 1 d . . .
C19B C 0.7361(3) 0.22619(12) 0.84275(14) 0.0678(6) Uani 1 1 d . . .
C20A C 0.0251(2) 0.85371(10) 0.81830(12) 0.0540(5) Uani 1 1 d . . .
H20A H 0.0606 0.8884 0.8593 0.081 Uiso 1 1 calc R . .
H20B H 0.1104 0.8214 0.8169 0.081 Uiso 1 1 calc R . .
H20C H -0.0703 0.8328 0.8370 0.081 Uiso 1 1 calc R . .
C20B C 0.7069(2) 0.36401(11) 0.74814(13) 0.0592(5) Uani 1 1 d . . .
H20D H 0.7987 0.3358 0.7648 0.089 Uiso 1 1 calc R . .
H20E H 0.6573 0.3766 0.8003 0.089 Uiso 1 1 calc R . .
H20F H 0.7427 0.4030 0.7193 0.089 Uiso 1 1 calc R . .
C21A C 0.3559(3) 0.94883(17) 0.97730(18) 0.0953(8) Uani 1 1 d . . .
H21A H 0.2829 0.9169 0.9987 0.143 Uiso 1 1 calc R . .
H21B H 0.3685 0.9857 1.0177 0.143 Uiso 1 1 calc R . .
H21C H 0.4601 0.9285 0.9731 0.143 Uiso 1 1 calc R . .
C21B C 0.7812(4) 0.26032(16) 0.99265(15) 0.0929(8) Uani 1 1 d . . .
H21D H 0.8413 0.2206 1.0091 0.139 Uiso 1 1 calc R . .
H21E H 0.7207 0.2737 1.0405 0.139 Uiso 1 1 calc R . .
H21F H 0.8556 0.2950 0.9804 0.139 Uiso 1 1 calc R . .
C22A C -0.1081(3) 0.54738(10) 0.82475(15) 0.0591(5) Uani 1 1 d . . .
C22B C 0.4405(2) 0.65708(11) 0.81733(14) 0.0589(5) Uani 1 1 d . . .
C23A C 0.2386(3) 0.56801(17) 0.99241(17) 0.0892(8) Uani 1 1 d . . .
H23A H 0.3095 0.6020 1.0123 0.107 Uiso 1 1 calc R . .
C23B C 0.7501(3) 0.63284(18) 1.00431(16) 0.0873(8) Uani 1 1 d . . .
H23B H 0.7989 0.5976 1.0366 0.105 Uiso 1 1 calc R . .
C25A C 0.0242(3) 0.53166(11) 0.89660(14) 0.0604(5) Uani 1 1 d . . .
C25B C 0.5675(2) 0.67148(11) 0.89303(14) 0.0564(5) Uani 1 1 d . . .
C26A C 0.0360(4) 0.46856(13) 0.93229(18) 0.0845(8) Uani 1 1 d . . .
H26A H -0.0336 0.4347 0.9105 0.101 Uiso 1 1 calc R . .
C26B C 0.6072(3) 0.73620(12) 0.91225(15) 0.0734(6) Uani 1 1 d . . .
H26B H 0.5551 0.7708 0.8801 0.088 Uiso 1 1 calc R . .
C27A C 0.1570(5) 0.45776(18) 1.0024(2) 0.1087(12) Uani 1 1 d . . .
H27A H 0.1699 0.4160 1.0283 0.130 Uiso 1 1 calc R . .
C27B C 0.7277(4) 0.74837(18) 0.9814(2) 0.0994(10) Uani 1 1 d . . .
H27B H 0.7599 0.7915 0.9961 0.119 Uiso 1 1 calc R . .
C28A C 0.2563(4) 0.5089(2) 1.0328(2) 0.1073(11) Uani 1 1 d . . .
H28A H 0.3349 0.5028 1.0808 0.129 Uiso 1 1 calc R . .
C28B C 0.7979(3) 0.6959(2) 1.02720(19) 0.0996(10) Uani 1 1 d . . .
H28B H 0.8783 0.7030 1.0741 0.120 Uiso 1 1 calc R . .
N1A N -0.1936(2) 0.62474(9) 0.71209(11) 0.0602(4) Uani 1 1 d . . .
N1B N 0.3472(2) 0.57911(9) 0.70805(11) 0.0628(4) Uani 1 1 d . . .
N2A N -0.0824(2) 0.60355(9) 0.78077(12) 0.0600(4) Uani 1 1 d . . .
N2B N 0.4389(2) 0.59456(9) 0.78815(11) 0.0561(4) Uani 1 1 d . . .
N3A N 0.1251(2) 0.58075(10) 0.92525(12) 0.0701(5) Uani 1 1 d . . .
N3B N 0.6362(2) 0.61987(10) 0.93745(12) 0.0700(5) Uani 1 1 d . . .
O1A O 0.4365(2) 0.89630(10) 0.82690(13) 0.0991(6) Uani 1 1 d . . .
O1B O 0.8790(2) 0.21842(14) 0.84294(12) 0.1169(8) Uani 1 1 d . . .
O2A O 0.2901(2) 0.97201(8) 0.89051(11) 0.0811(5) Uani 1 1 d . . .
O2B O 0.67021(19) 0.24775(9) 0.91430(9) 0.0765(4) Uani 1 1 d . . .
O3A O -0.2264(2) 0.51161(8) 0.80896(13) 0.0849(5) Uani 1 1 d . . .
O3B O 0.3481(2) 0.70048(9) 0.78809(13) 0.0942(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
C1A C2A 1.509(3) . ?
C1A C10A 1.538(3) . ?
C1A H1A1 0.9700 . ?
C1A H1A2 0.9700 . ?
C1B C2B 1.519(3) . ?
C1B C10B 1.538(3) . ?
C1B H1B1 0.9700 . ?
C1B H1B2 0.9700 . ?
C2A C3A 1.523(3) . ?
C2A H2A1 0.9700 . ?
C2A H2A2 0.9700 . ?
C2B C3B 1.518(4) . ?
C2B H2B1 0.9700 . ?
C2B H2B2 0.9700 . ?
C3A C4A 1.535(3) . ?
C3A H3A1 0.9700 . ?
C3A H3A2 0.9700 . ?
C3B C4B 1.534(3) . ?
C3B H3B1 0.9700 . ?
C3B H3B2 0.9700 . ?
C4A C19A 1.521(3) . ?
C4A C18A 1.545(3) . ?
C4A C5A 1.567(3) . ?
C4B C19B 1.521(3) . ?
C4B C18B 1.532(4) . ?
C4B C5B 1.557(3) . ?
C5A C6A 1.527(3) . ?
C5A C10A 1.557(3) . ?
C5A H5A 0.9800 . ?
C5B C6B 1.516(3) . ?
C5B C10B 1.557(3) . ?
C5B H5B 0.9800 . ?
C6A C7A 1.512(3) . ?
C6A H6A1 0.9700 . ?
C6A H6A2 0.9700 . ?
C6B C7B 1.520(3) . ?
C6B H6B1 0.9700 . ?
C6B H6B2 0.9700 . ?
C7A C8A 1.510(3) . ?
C7A H7A1 0.9700 . ?
C7A H7A2 0.9700 . ?
C7B C8B 1.511(3) . ?
C7B H7B1 0.9700 . ?
C7B H7B2 0.9700 . ?
C8A C14A 1.539(3) . ?
C8A C15A 1.549(3) . ?
C8A C9A 1.550(3) . ?
C8B C14B 1.542(3) . ?
C8B C9B 1.543(3) . ?
C8B C15B 1.553(3) . ?
C9A C11A 1.537(3) . ?
C9A C10A 1.559(3) . ?
C9A H9A 0.9800 . ?
C9B C11B 1.536(3) . ?
C9B C10B 1.569(3) . ?
C9B H9B 0.9800 . ?
C10A C20A 1.545(2) . ?
C10B C20B 1.530(3) . ?
C11A C12A 1.518(3) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C11B C12B 1.532(3) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12A C13A 1.536(3) . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C12B C13B 1.533(4) . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?
C13A C16A 1.512(3) . ?
C13A C17A 1.525(3) . ?
C13A C14A 1.528(3) . ?
C13B C16B 1.519(3) . ?
C13B C14B 1.523(4) . ?
C13B C17B 1.527(3) . ?
C14A H14A 0.9700 . ?
C14A H14B 0.9700 . ?
C14B H14C 0.9700 . ?
C14B H14D 0.9700 . ?
C15A C16A 1.493(3) . ?
C15A H15A 0.9700 . ?
C15A H15B 0.9700 . ?
C15B C16B 1.508(3) . ?
C15B H15C 0.9700 . ?
C15B H15D 0.9700 . ?
C16A N1A 1.279(3) . ?
C16B N1B 1.266(3) . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C18B H18A 0.9600 . ?
C18B H18B 0.9600 . ?
C18B H18C 0.9600 . ?
C19A O1A 1.197(3) . ?
C19A O2A 1.347(3) . ?
C19B O1B 1.189(3) . ?
C19B O2B 1.333(3) . ?
C20A H20A 0.9600 . ?
C20A H20B 0.9600 . ?
C20A H20C 0.9600 . ?
C20B H20D 0.9600 . ?
C20B H20E 0.9600 . ?
C20B H20F 0.9600 . ?
C21A O2A 1.445(3) . ?
C21A H21A 0.9600 . ?
C21A H21B 0.9600 . ?
C21A H21C 0.9600 . ?
C21B O2B 1.443(3) . ?
C21B H21D 0.9600 . ?
C21B H21E 0.9600 . ?
C21B H21F 0.9600 . ?
C22A O3A 1.217(2) . ?
C22A N2A 1.341(3) . ?
C22A C25A 1.492(3) . ?
C22B O3B 1.213(2) . ?
C22B N2B 1.335(3) . ?
C22B C25B 1.498(3) . ?
C23A N3A 1.333(3) . ?
C23A C28A 1.340(4) . ?
C23A H23A 0.9300 . ?
C23B N3B 1.333(3) . ?
C23B C28B 1.364(4) . ?
C23B H23B 0.9300 . ?
C25A N3A 1.336(3) . ?
C25A C26A 1.381(3) . ?
C25B N3B 1.332(3) . ?
C25B C26B 1.369(3) . ?
C26A C27A 1.395(4) . ?
C26A H26A 0.9300 . ?
C26B C27B 1.388(4) . ?
C26B H26B 0.9300 . ?
C27A C28A 1.367(5) . ?
C27A H27A 0.9300 . ?
C27B C28B 1.361(5) . ?
C27B H27B 0.9300 . ?
C28A H28A 0.9300 . ?
C28B H28B 0.9300 . ?
N1A N2A 1.380(2) . ?
N1B N2B 1.395(2) . ?
N2A H2A 0.82(2) . ?
N2B H2B 0.89(2) . ?

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
C2A C1A C10A 114.31(17) . . ?
C2A C1A H1A1 108.7 . . ?
C10A C1A H1A1 108.7 . . ?
C2A C1A H1A2 108.7 . . ?
C10A C1A H1A2 108.7 . . ?
H1A1 C1A H1A2 107.6 . . ?
C2B C1B C10B 113.69(18) . . ?
C2B C1B H1B1 108.8 . . ?
C10B C1B H1B1 108.8 . . ?
C2B C1B H1B2 108.8 . . ?
C10B C1B H1B2 108.8 . . ?
H1B1 C1B H1B2 107.7 . . ?
C1A C2A C3A 112.38(19) . . ?
C1A C2A H2A1 109.1 . . ?
C3A C2A H2A1 109.1 . . ?
C1A C2A H2A2 109.1 . . ?
C3A C2A H2A2 109.1 . . ?
H2A1 C2A H2A2 107.9 . . ?
C3B C2B C1B 111.7(2) . . ?
C3B C2B H2B1 109.3 . . ?
C1B C2B H2B1 109.3 . . ?
C3B C2B H2B2 109.3 . . ?
C1B C2B H2B2 109.3 . . ?
H2B1 C2B H2B2 107.9 . . ?
C2A C3A C4A 114.42(18) . . ?
C2A C3A H3A1 108.7 . . ?
C4A C3A H3A1 108.7 . . ?
C2A C3A H3A2 108.7 . . ?
C4A C3A H3A2 108.7 . . ?
H3A1 C3A H3A2 107.6 . . ?
C2B C3B C4B 113.8(2) . . ?
C2B C3B H3B1 108.8 . . ?
C4B C3B H3B1 108.8 . . ?
C2B C3B H3B2 108.8 . . ?
C4B C3B H3B2 108.8 . . ?
H3B1 C3B H3B2 107.7 . . ?
C19A C4A C3A 114.3(2) . . ?
C19A C4A C18A 105.6(2) . . ?
C3A C4A C18A 107.8(2) . . ?
C19A C4A C5A 112.18(17) . . ?
C3A C4A C5A 107.71(18) . . ?
C18A C4A C5A 109.01(18) . . ?
C19B C4B C18B 105.94(18) . . ?
C19B C4B C3B 108.57(19) . . ?
C18B C4B C3B 108.1(2) . . ?
C19B C4B C5B 115.10(17) . . ?
C18B C4B C5B 109.90(19) . . ?
C3B C4B C5B 109.01(17) . . ?
C6A C5A C10A 111.42(15) . . ?
C6A C5A C4A 115.22(16) . . ?
C10A C5A C4A 115.81(16) . . ?
C6A C5A H5A 104.2 . . ?
C10A C5A H5A 104.2 . . ?
C4A C5A H5A 104.2 . . ?
C6B C5B C4B 116.37(17) . . ?
C6B C5B C10B 111.01(16) . . ?
C4B C5B C10B 115.40(16) . . ?
C6B C5B H5B 104.1 . . ?
C4B C5B H5B 104.1 . . ?
C10B C5B H5B 104.1 . . ?
C7A C6A C5A 110.23(16) . . ?
C7A C6A H6A1 109.6 . . ?
C5A C6A H6A1 109.6 . . ?
C7A C6A H6A2 109.6 . . ?
C5A C6A H6A2 109.6 . . ?
H6A1 C6A H6A2 108.1 . . ?
C5B C6B C7B 110.37(18) . . ?
C5B C6B H6B1 109.6 . . ?
C7B C6B H6B1 109.6 . . ?
C5B C6B H6B2 109.6 . . ?
C7B C6B H6B2 109.6 . . ?
H6B1 C6B H6B2 108.1 . . ?
C8A C7A C6A 114.13(16) . . ?
C8A C7A H7A1 108.7 . . ?
C6A C7A H7A1 108.7 . . ?
C8A C7A H7A2 108.7 . . ?
C6A C7A H7A2 108.7 . . ?
H7A1 C7A H7A2 107.6 . . ?
C8B C7B C6B 114.11(17) . . ?
C8B C7B H7B1 108.7 . . ?
C6B C7B H7B1 108.7 . . ?
C8B C7B H7B2 108.7 . . ?
C6B C7B H7B2 108.7 . . ?
H7B1 C7B H7B2 107.6 . . ?
C7A C8A C14A 111.68(15) . . ?
C7A C8A C15A 113.81(16) . . ?
C14A C8A C15A 99.52(16) . . ?
C7A C8A C9A 110.60(16) . . ?
C14A C8A C9A 108.12(15) . . ?
C15A C8A C9A 112.53(15) . . ?
C7B C8B C14B 110.42(17) . . ?
C7B C8B C9B 111.13(17) . . ?
C14B C8B C9B 108.31(16) . . ?
C7B C8B C15B 114.80(17) . . ?
C14B C8B C15B 99.84(16) . . ?
C9B C8B C15B 111.63(16) . . ?
C11A C9A C8A 109.86(16) . . ?
C11A C9A C10A 113.97(15) . . ?
C8A C9A C10A 116.72(14) . . ?
C11A C9A H9A 105.0 . . ?
C8A C9A H9A 105.0 . . ?
C10A C9A H9A 105.0 . . ?
C11B C9B C8B 109.84(17) . . ?
C11B C9B C10B 114.38(17) . . ?
C8B C9B C10B 116.61(15) . . ?
C11B C9B H9B 104.9 . . ?
C8B C9B H9B 104.9 . . ?
C10B C9B H9B 104.9 . . ?
C1A C10A C20A 108.33(16) . . ?
C1A C10A C5A 108.17(16) . . ?
C20A C10A C5A 110.84(15) . . ?
C1A C10A C9A 108.60(15) . . ?
C20A C10A C9A 112.45(15) . . ?
C5A C10A C9A 108.33(14) . . ?
C20B C10B C1B 108.28(17) . . ?
C20B C10B C5B 111.48(15) . . ?
C1B C10B C5B 109.06(17) . . ?
C20B C10B C9B 113.11(16) . . ?
C1B C10B C9B 107.55(15) . . ?
C5B C10B C9B 107.24(15) . . ?
C12A C11A C9A 113.67(17) . . ?
C12A C11A H11A 108.8 . . ?
C9A C11A H11A 108.8 . . ?
C12A C11A H11B 108.8 . . ?
C9A C11A H11B 108.8 . . ?
H11A C11A H11B 107.7 . . ?
C12B C11B C9B 113.1(2) . . ?
C12B C11B H11C 109.0 . . ?
C9B C11B H11C 109.0 . . ?
C12B C11B H11D 109.0 . . ?
C9B C11B H11D 109.0 . . ?
H11C C11B H11D 107.8 . . ?
C11A C12A C13A 112.77(15) . . ?
C11A C12A H12A 109.0 . . ?
C13A C12A H12A 109.0 . . ?
C11A C12A H12B 109.0 . . ?
C13A C12A H12B 109.0 . . ?
H12A C12A H12B 107.8 . . ?
C11B C12B C13B 113.46(18) . . ?
C11B C12B H12C 108.9 . . ?
C13B C12B H12C 108.9 . . ?
C11B C12B H12D 108.9 . . ?
C13B C12B H12D 108.9 . . ?
H12C C12B H12D 107.7 . . ?
C16A C13A C17A 113.26(19) . . ?
C16A C13A C14A 99.47(15) . . ?
C17A C13A C14A 115.26(19) . . ?
C16A C13A C12A 108.90(17) . . ?
C17A C13A C12A 111.89(17) . . ?
C14A C13A C12A 107.20(18) . . ?
C16B C13B C14B 99.84(18) . . ?
C16B C13B C17B 113.7(2) . . ?
C14B C13B C17B 115.4(2) . . ?
C16B C13B C12B 108.00(18) . . ?
C14B C13B C12B 107.5(2) . . ?
C17B C13B C12B 111.5(2) . . ?
C13A C14A C8A 103.92(15) . . ?
C13A C14A H14A 111.0 . . ?
C8A C14A H14A 111.0 . . ?
C13A C14A H14B 111.0 . . ?
C8A C14A H14B 111.0 . . ?
H14A C14A H14B 109.0 . . ?
C13B C14B C8B 104.25(17) . . ?
C13B C14B H14C 110.9 . . ?
C8B C14B H14C 110.9 . . ?
C13B C14B H14D 110.9 . . ?
C8B C14B H14D 110.9 . . ?
H14C C14B H14D 108.9 . . ?
C16A C15A C8A 105.07(15) . . ?
C16A C15A H15A 110.7 . . ?
C8A C15A H15A 110.7 . . ?
C16A C15A H15B 110.7 . . ?
C8A C15A H15B 110.7 . . ?
H15A C15A H15B 108.8 . . ?
C16B C15B C8B 105.35(14) . . ?
C16B C15B H15C 110.7 . . ?
C8B C15B H15C 110.7 . . ?
C16B C15B H15D 110.7 . . ?
C8B C15B H15D 110.7 . . ?
H15C C15B H15D 108.8 . . ?
N1A C16A C15A 128.58(17) . . ?
N1A C16A C13A 121.34(17) . . ?
C15A C16A C13A 110.01(17) . . ?
N1B C16B C15B 129.77(17) . . ?
N1B C16B C13B 120.99(19) . . ?
C15B C16B C13B 109.20(18) . . ?
C13A C17A H17A 109.5 . . ?
C13A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C13A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C13B C17B H17D 109.5 . . ?
C13B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C13B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C4A C18A H18D 109.5 . . ?
C4A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C4A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C4B C18B H18A 109.5 . . ?
C4B C18B H18B 109.5 . . ?
H18A C18B H18B 109.5 . . ?
C4B C18B H18C 109.5 . . ?
H18A C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
O1A C19A O2A 121.9(2) . . ?
O1A C19A C4A 124.5(2) . . ?
O2A C19A C4A 113.7(2) . . ?
O1B C19B O2B 121.9(2) . . ?
O1B C19B C4B 125.2(2) . . ?
O2B C19B C4B 112.8(2) . . ?
C10A C20A H20A 109.5 . . ?
C10A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C10A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C10B C20B H20D 109.5 . . ?
C10B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C10B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
O2A C21A H21A 109.5 . . ?
O2A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
O2A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
O2B C21B H21D 109.5 . . ?
O2B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
O2B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
O3A C22A N2A 124.6(2) . . ?
O3A C22A C25A 121.9(2) . . ?
N2A C22A C25A 113.54(19) . . ?
O3B C22B N2B 125.17(19) . . ?
O3B C22B C25B 120.1(2) . . ?
N2B C22B C25B 114.69(18) . . ?
N3A C23A C28A 123.6(3) . . ?
N3A C23A H23A 118.2 . . ?
C28A C23A H23A 118.2 . . ?
N3B C23B C28B 122.5(3) . . ?
N3B C23B H23B 118.7 . . ?
C28B C23B H23B 118.7 . . ?
N3A C25A C26A 122.6(2) . . ?
N3A C25A C22A 117.58(18) . . ?
C26A C25A C22A 119.8(2) . . ?
N3B C25B C26B 123.9(2) . . ?
N3B C25B C22B 117.47(18) . . ?
C26B C25B C22B 118.7(2) . . ?
C25A C26A C27A 117.2(3) . . ?
C25A C26A H26A 121.4 . . ?
C27A C26A H26A 121.4 . . ?
C25B C26B C27B 117.7(3) . . ?
C25B C26B H26B 121.1 . . ?
C27B C26B H26B 121.1 . . ?
C28A C27A C26A 119.6(3) . . ?
C28A C27A H27A 120.2 . . ?
C26A C27A H27A 120.2 . . ?
C28B C27B C26B 118.7(3) . . ?
C28B C27B H27B 120.7 . . ?
C26B C27B H27B 120.7 . . ?
C23A C28A C27A 118.9(3) . . ?
C23A C28A H28A 120.5 . . ?
C27A C28A H28A 120.5 . . ?
C27B C28B C23B 119.9(3) . . ?
C27B C28B H28B 120.1 . . ?
C23B C28B H28B 120.1 . . ?
C16A N1A N2A 114.31(16) . . ?
C16B N1B N2B 114.63(17) . . ?
C22A N2A N1A 120.52(19) . . ?
C22A N2A H2A 118.9(16) . . ?
N1A N2A H2A 120.5(16) . . ?
C22B N2B N1B 118.92(17) . . ?
C22B N2B H2B 117.3(13) . . ?
N1B N2B H2B 121.6(13) . . ?
C23A N3A C25A 118.0(2) . . ?
C25B N3B C23B 117.3(2) . . ?
C19A O2A C21A 117.0(2) . . ?
C19B O2B C21B 116.53(18) . . ?

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
C10A C1A C2A C3A 53.4(3) . . . . ?
C10B C1B C2B C3B 54.9(3) . . . . ?
C1A C2A C3A C4A -53.6(3) . . . . ?
C1B C2B C3B C4B -55.2(3) . . . . ?
C2A C3A C4A C19A -73.7(3) . . . . ?
C2A C3A C4A C18A 169.2(2) . . . . ?
C2A C3A C4A C5A 51.7(3) . . . . ?
C2B C3B C4B C19B -73.7(2) . . . . ?
C2B C3B C4B C18B 171.8(2) . . . . ?
C2B C3B C4B C5B 52.4(3) . . . . ?
C19A C4A C5A C6A -59.2(2) . . . . ?
C3A C4A C5A C6A 174.18(18) . . . . ?
C18A C4A C5A C6A 57.5(2) . . . . ?
C19A C4A C5A C10A 73.4(2) . . . . ?
C3A C4A C5A C10A -53.3(2) . . . . ?
C18A C4A C5A C10A -170.00(19) . . . . ?
C19B C4B C5B C6B -62.1(2) . . . . ?
C18B C4B C5B C6B 57.4(2) . . . . ?
C3B C4B C5B C6B 175.67(19) . . . . ?
C19B C4B C5B C10B 70.6(2) . . . . ?
C18B C4B C5B C10B -169.90(17) . . . . ?
C3B C4B C5B C10B -51.6(2) . . . . ?
C10A C5A C6A C7A 60.7(2) . . . . ?
C4A C5A C6A C7A -164.78(17) . . . . ?
C4B C5B C6B C7B -163.13(17) . . . . ?
C10B C5B C6B C7B 62.2(2) . . . . ?
C5A C6A C7A C8A -58.3(2) . . . . ?
C5B C6B C7B C8B -57.1(2) . . . . ?
C6A C7A C8A C14A 170.18(17) . . . . ?
C6A C7A C8A C15A -78.1(2) . . . . ?
C6A C7A C8A C9A 49.7(2) . . . . ?
C6B C7B C8B C14B 167.98(19) . . . . ?
C6B C7B C8B C9B 47.8(2) . . . . ?
C6B C7B C8B C15B -80.1(2) . . . . ?
C7A C8A C9A C11A -177.91(15) . . . . ?
C14A C8A C9A C11A 59.53(19) . . . . ?
C15A C8A C9A C11A -49.38(19) . . . . ?
C7A C8A C9A C10A -46.2(2) . . . . ?
C14A C8A C9A C10A -168.75(16) . . . . ?
C15A C8A C9A C10A 82.33(19) . . . . ?
C7B C8B C9B C11B -178.09(16) . . . . ?
C14B C8B C9B C11B 60.4(2) . . . . ?
C15B C8B C9B C11B -48.5(2) . . . . ?
C7B C8B C9B C10B -45.9(2) . . . . ?
C14B C8B C9B C10B -167.35(17) . . . . ?
C15B C8B C9B C10B 83.7(2) . . . . ?
C2A C1A C10A C20A 68.3(2) . . . . ?
C2A C1A C10A C5A -51.9(2) . . . . ?
C2A C1A C10A C9A -169.30(17) . . . . ?
C6A C5A C10A C1A -172.37(16) . . . . ?
C4A C5A C10A C1A 53.4(2) . . . . ?
C6A C5A C10A C20A 69.0(2) . . . . ?
C4A C5A C10A C20A -65.3(2) . . . . ?
C6A C5A C10A C9A -54.8(2) . . . . ?
C4A C5A C10A C9A 170.89(15) . . . . ?
C11A C9A C10A C1A -64.2(2) . . . . ?
C8A C9A C10A C1A 165.99(16) . . . . ?
C11A C9A C10A C20A 55.7(2) . . . . ?
C8A C9A C10A C20A -74.1(2) . . . . ?
C11A C9A C10A C5A 178.52(15) . . . . ?
C8A C9A C10A C5A 48.7(2) . . . . ?
C2B C1B C10B C20B 69.5(3) . . . . ?
C2B C1B C10B C5B -51.9(3) . . . . ?
C2B C1B C10B C9B -167.9(2) . . . . ?
C6B C5B C10B C20B 67.1(2) . . . . ?
C4B C5B C10B C20B -68.1(2) . . . . ?
C6B C5B C10B C1B -173.42(17) . . . . ?
C4B C5B C10B C1B 51.4(2) . . . . ?
C6B C5B C10B C9B -57.24(19) . . . . ?
C4B C5B C10B C9B 167.61(14) . . . . ?
C11B C9B C10B C20B 57.0(2) . . . . ?
C8B C9B C10B C20B -73.1(2) . . . . ?
C11B C9B C10B C1B -62.5(2) . . . . ?
C8B C9B C10B C1B 167.38(18) . . . . ?
C11B C9B C10B C5B -179.72(15) . . . . ?
C8B C9B C10B C5B 50.2(2) . . . . ?
C8A C9A C11A C12A -46.4(2) . . . . ?
C10A C9A C11A C12A -179.57(15) . . . . ?
C8B C9B C11B C12B -46.7(2) . . . . ?
C10B C9B C11B C12B 179.97(16) . . . . ?
C9A C11A C12A C13A 46.8(2) . . . . ?
C9B C11B C12B C13B 46.1(3) . . . . ?
C11A C12A C13A C16A 48.1(2) . . . . ?
C11A C12A C13A C17A 174.09(19) . . . . ?
C11A C12A C13A C14A -58.6(2) . . . . ?
C11B C12B C13B C16B 49.6(3) . . . . ?
C11B C12B C13B C14B -57.4(2) . . . . ?
C11B C12B C13B C17B 175.2(2) . . . . ?
C16A C13A C14A C8A -43.41(19) . . . . ?
C17A C13A C14A C8A -164.83(18) . . . . ?
C12A C13A C14A C8A 69.89(18) . . . . ?
C7A C8A C14A C13A 166.38(16) . . . . ?
C15A C8A C14A C13A 45.90(18) . . . . ?
C9A C8A C14A C13A -71.72(19) . . . . ?
C16B C13B C14B C8B -43.9(2) . . . . ?
C17B C13B C14B C8B -166.18(19) . . . . ?
C12B C13B C14B C8B 68.7(2) . . . . ?
C7B C8B C14B C13B 166.22(18) . . . . ?
C9B C8B C14B C13B -71.9(2) . . . . ?
C15B C8B C14B C13B 45.0(2) . . . . ?
C7A C8A C15A C16A -148.54(16) . . . . ?
C14A C8A C15A C16A -29.63(18) . . . . ?
C9A C8A C15A C16A 84.64(18) . . . . ?
C7B C8B C15B C16B -145.69(17) . . . . ?
C14B C8B C15B C16B -27.6(2) . . . . ?
C9B C8B C15B C16B 86.69(19) . . . . ?
C8A C15A C16A N1A -179.3(2) . . . . ?
C8A C15A C16A C13A 3.6(2) . . . . ?
C17A C13A C16A N1A -30.2(3) . . . . ?
C14A C13A C16A N1A -153.08(19) . . . . ?
C12A C13A C16A N1A 95.0(2) . . . . ?
C17A C13A C16A C15A 147.1(2) . . . . ?
C14A C13A C16A C15A 24.3(2) . . . . ?
C12A C13A C16A C15A -87.7(2) . . . . ?
C8B C15B C16B N1B 178.9(2) . . . . ?
C8B C15B C16B C13B 1.4(2) . . . . ?
C14B C13B C16B N1B -152.0(2) . . . . ?
C17B C13B C16B N1B -28.4(4) . . . . ?
C12B C13B C16B N1B 95.9(2) . . . . ?
C14B C13B C16B C15B 25.8(2) . . . . ?
C17B C13B C16B C15B 149.3(2) . . . . ?
C12B C13B C16B C15B -86.3(2) . . . . ?
C3A C4A C19A O1A -175.0(2) . . . . ?
C18A C4A C19A O1A -56.7(3) . . . . ?
C5A C4A C19A O1A 62.0(3) . . . . ?
C3A C4A C19A O2A 3.7(3) . . . . ?
C18A C4A C19A O2A 122.1(2) . . . . ?
C5A C4A C19A O2A -119.26(19) . . . . ?
C18B C4B C19B O1B 114.6(3) . . . . ?
C3B C4B C19B O1B -1.3(4) . . . . ?
C5B C4B C19B O1B -123.8(3) . . . . ?
C18B C4B C19B O2B -63.3(3) . . . . ?
C3B C4B C19B O2B -179.2(2) . . . . ?
C5B C4B C19B O2B 58.3(3) . . . . ?
O3A C22A C25A N3A -162.5(2) . . . . ?
N2A C22A C25A N3A 17.6(3) . . . . ?
O3A C22A C25A C26A 15.9(3) . . . . ?
N2A C22A C25A C26A -163.9(2) . . . . ?
O3B C22B C25B N3B 162.9(2) . . . . ?
N2B C22B C25B N3B -16.3(3) . . . . ?
O3B C22B C25B C26B -17.6(3) . . . . ?
N2B C22B C25B C26B 163.3(2) . . . . ?
N3A C25A C26A C27A 1.6(3) . . . . ?
C22A C25A C26A C27A -176.8(2) . . . . ?
N3B C25B C26B C27B 0.9(3) . . . . ?
C22B C25B C26B C27B -178.6(2) . . . . ?
C25A C26A C27A C28A 0.4(4) . . . . ?
C25B C26B C27B C28B -1.1(4) . . . . ?
N3A C23A C28A C27A 2.3(4) . . . . ?
C26A C27A C28A C23A -2.2(4) . . . . ?
C26B C27B C28B C23B 0.5(4) . . . . ?
N3B C23B C28B C27B 0.4(4) . . . . ?
C15A C16A N1A N2A 1.9(3) . . . . ?
C13A C16A N1A N2A 178.76(18) . . . . ?
C15B C16B N1B N2B 6.7(3) . . . . ?
C13B C16B N1B N2B -176.02(19) . . . . ?
O3A C22A N2A N1A -0.1(3) . . . . ?
C25A C22A N2A N1A 179.75(17) . . . . ?
C16A N1A N2A C22A -177.3(2) . . . . ?
O3B C22B N2B N1B 12.8(3) . . . . ?
C25B C22B N2B N1B -168.06(17) . . . . ?
C16B N1B N2B C22B -167.5(2) . . . . ?
C28A C23A N3A C25A -0.3(4) . . . . ?
C26A C25A N3A C23A -1.7(3) . . . . ?
C22A C25A N3A C23A 176.8(2) . . . . ?
C26B C25B N3B C23B 0.0(3) . . . . ?
C22B C25B N3B C23B 179.5(2) . . . . ?
C28B C23B N3B C25B -0.6(3) . . . . ?
O1A C19A O2A C21A -8.0(3) . . . . ?
C4A C19A O2A C21A 173.2(2) . . . . ?
O1B C19B O2B C21B -0.9(4) . . . . ?
C4B C19B O2B C21B 177.1(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.128
_refine_diff_density_min         -0.118
_refine_diff_density_rms         0.026

_database_code_depnum_ccdc_archive 'CCDC 973310'
#######################################################################
#
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#                                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.
# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  to carry out CIF format checking respectively.
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data_kat133

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;Methyl 16-[N'-(pyridin-3-ylcarbonyl)hydrazono]-
ent-beyeran-19-oate
;
_chemical_name_common            ?
_chemical_formula_moiety         'C27 H37 N3 O3'
_chemical_formula_sum            'C27 H37 N3 O3'
_chemical_melting_point          518

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless

_diffrn_ambient_temperature      296(2)
_chemical_formula_weight         451.60

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_int_tables_number      4
_chemical_absolute_configuration syn

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

_cell_length_a                   8.116(9)
_cell_length_b                   19.78(2)
_cell_length_c                   15.801(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.685(15)
_cell_angle_gamma                90.00
_cell_volume                     2534(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             976
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9697
_exptl_absorpt_correction_T_max  0.9961
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25501
_diffrn_reflns_av_R_equivalents  0.2707
_diffrn_reflns_av_sigmaI/netI    0.4950
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         26.00
_reflns_number_total             9777
_reflns_number_gt                2030
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

Answer to referee concerning about restrains.
DFIX     0.900   0.020 H2B N2B
DFIX     0.900   0.020 N2A H2A
We use two such restrains for refinement of N-H distance.

;

_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)+(0.0421P)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       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(3)
_refine_ls_number_reflns         9777
_refine_ls_number_parameters     611
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.3908
_refine_ls_R_factor_gt           0.0816
_refine_ls_wR_factor_ref         0.1962
_refine_ls_wR_factor_gt          0.1090
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_restrained_S_all      0.904
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.6892(14) 1.0020(6) 0.7840(8) 0.095(4) Uani 1 1 d . . .
H1A1 H 0.7321 1.0149 0.8401 0.113 Uiso 1 1 calc R . .
H1A2 H 0.7821 0.9899 0.7507 0.113 Uiso 1 1 calc R . .
C1B C -0.1539(14) 0.3449(6) 0.8918(7) 0.083(4) Uani 1 1 d . . .
H1B1 H -0.0693 0.3247 0.9292 0.100 Uiso 1 1 calc R . .
H1B2 H -0.2074 0.3802 0.9232 0.100 Uiso 1 1 calc R . .
C2A C 0.5980(14) 1.0632(6) 0.7421(8) 0.096(4) Uani 1 1 d . . .
H2A1 H 0.6733 1.1011 0.7390 0.115 Uiso 1 1 calc R . .
H2A2 H 0.5602 1.0514 0.6849 0.115 Uiso 1 1 calc R . .
C2B C -0.2836(15) 0.2900(7) 0.8650(8) 0.104(5) Uani 1 1 d . . .
H2B1 H -0.3291 0.2699 0.9148 0.125 Uiso 1 1 calc R . .
H2B2 H -0.3732 0.3102 0.8309 0.125 Uiso 1 1 calc R . .
C3A C 0.4512(16) 1.0834(6) 0.7930(8) 0.099(4) Uani 1 1 d . . .
H3A1 H 0.3938 1.1207 0.7646 0.118 Uiso 1 1 calc R . .
H3A2 H 0.4908 1.0991 0.8484 0.118 Uiso 1 1 calc R . .
C3B C -0.1980(15) 0.2356(6) 0.8135(8) 0.100(5) Uani 1 1 d . . .
H3B1 H -0.2774 0.2007 0.7975 0.120 Uiso 1 1 calc R . .
H3B2 H -0.1112 0.2148 0.8490 0.120 Uiso 1 1 calc R . .
C4A C 0.3267(15) 1.0236(6) 0.8042(8) 0.070(4) Uani 1 1 d . . .
C4B C -0.1215(18) 0.2642(6) 0.7315(9) 0.069(4) Uani 1 1 d . . .
C5A C 0.4214(14) 0.9638(7) 0.8428(7) 0.074(4) Uani 1 1 d . . .
H5A H 0.4680 0.9795 0.8976 0.089 Uiso 1 1 calc R . .
C5B C 0.0032(13) 0.3194(6) 0.7608(7) 0.061(3) Uani 1 1 d . . .
H5B H 0.0834 0.2966 0.7994 0.073 Uiso 1 1 calc R . .
C6A C 0.3121(13) 0.9023(6) 0.8623(7) 0.070(3) Uani 1 1 d . . .
H6A1 H 0.2124 0.9174 0.8881 0.084 Uiso 1 1 calc R . .
H6A2 H 0.2808 0.8787 0.8102 0.084 Uiso 1 1 calc R . .
C6B C 0.1038(14) 0.3482(6) 0.6888(7) 0.083(4) Uani 1 1 d . . .
H6B1 H 0.0350 0.3779 0.6533 0.100 Uiso 1 1 calc R . .
H6B2 H 0.1425 0.3117 0.6539 0.100 Uiso 1 1 calc R . .
C7A C 0.4089(14) 0.8548(6) 0.9228(7) 0.079(4) Uani 1 1 d . . .
H7A1 H 0.3390 0.8171 0.9372 0.095 Uiso 1 1 calc R . .
H7A2 H 0.4394 0.8788 0.9747 0.095 Uiso 1 1 calc R . .
C7B C 0.2541(12) 0.3886(6) 0.7288(7) 0.069(3) Uani 1 1 d . . .
H7B1 H 0.3257 0.3577 0.7609 0.083 Uiso 1 1 calc R . .
H7B2 H 0.3168 0.4076 0.6837 0.083 Uiso 1 1 calc R . .
C8A C 0.5675(14) 0.8273(6) 0.8830(8) 0.065(3) Uani 1 1 d . . .
C8B C 0.2038(13) 0.4436(6) 0.7851(7) 0.058(3) Uani 1 1 d . . .
C9A C 0.6709(14) 0.8857(6) 0.8497(7) 0.064(3) Uani 1 1 d . . .
H9A H 0.7115 0.9109 0.8999 0.077 Uiso 1 1 calc R . .
C9B C 0.0792(12) 0.4210(6) 0.8504(7) 0.066(3) Uani 1 1 d . . .
H9B H 0.1407 0.3912 0.8901 0.080 Uiso 1 1 calc R . .
C10A C 0.5726(14) 0.9385(6) 0.7918(8) 0.065(3) Uani 1 1 d . . .
C10B C -0.0698(15) 0.3776(6) 0.8130(7) 0.063(3) Uani 1 1 d . . .
C11A C 0.8289(13) 0.8580(6) 0.8069(7) 0.070(4) Uani 1 1 d . . .
H11A H 0.7969 0.8380 0.7525 0.084 Uiso 1 1 calc R . .
H11B H 0.9036 0.8951 0.7970 0.084 Uiso 1 1 calc R . .
C11B C 0.0222(13) 0.4839(6) 0.9053(7) 0.072(4) Uani 1 1 d . . .
H11C H -0.0486 0.5133 0.8706 0.086 Uiso 1 1 calc R . .
H11D H -0.0398 0.4681 0.9524 0.086 Uiso 1 1 calc R . .
C12A C 0.9156(12) 0.8060(6) 0.8620(7) 0.062(3) Uani 1 1 d . . .
H12A H 0.9714 0.8287 0.9096 0.074 Uiso 1 1 calc R . .
H12B H 0.9991 0.7840 0.8297 0.074 Uiso 1 1 calc R . .
C12B C 0.1779(14) 0.5236(6) 0.9391(7) 0.079(4) Uani 1 1 d . . .
H12C H 0.1420 0.5657 0.9638 0.094 Uiso 1 1 calc R . .
H12D H 0.2325 0.4974 0.9841 0.094 Uiso 1 1 calc R . .
C13A C 0.8019(15) 0.7526(6) 0.8953(8) 0.068(4) Uani 1 1 d . . .
C13B C 0.3020(15) 0.5396(7) 0.8738(8) 0.071(4) Uani 1 1 d . . .
C14A C 0.6762(13) 0.7880(5) 0.9499(6) 0.068(4) Uani 1 1 d . . .
H14A H 0.7302 0.8186 0.9904 0.082 Uiso 1 1 calc R . .
H14B H 0.6114 0.7555 0.9800 0.082 Uiso 1 1 calc R . .
C14B C 0.3583(13) 0.4717(6) 0.8373(7) 0.071(4) Uani 1 1 d . . .
H14C H 0.3920 0.4407 0.8824 0.085 Uiso 1 1 calc R . .
H14D H 0.4501 0.4783 0.8010 0.085 Uiso 1 1 calc R . .
C15A C 0.5347(13) 0.7687(5) 0.8174(7) 0.063(3) Uani 1 1 d . . .
H15A H 0.4389 0.7426 0.8320 0.076 Uiso 1 1 calc R . .
H15B H 0.5155 0.7869 0.7608 0.076 Uiso 1 1 calc R . .
C15B C 0.1442(13) 0.5113(6) 0.7394(7) 0.069(3) Uani 1 1 d . . .
H15C H 0.1896 0.5148 0.6839 0.083 Uiso 1 1 calc R . .
H15D H 0.0248 0.5124 0.7328 0.083 Uiso 1 1 calc R . .
C16A C 0.6888(15) 0.7245(8) 0.8217(9) 0.068(4) Uani 1 1 d . . .
C16B C 0.2074(13) 0.5696(7) 0.7970(8) 0.060(4) Uani 1 1 d . . .
C17A C 0.9007(13) 0.6951(6) 0.9427(7) 0.086(4) Uani 1 1 d . . .
H17A H 0.8326 0.6555 0.9456 0.129 Uiso 1 1 calc R . .
H17B H 0.9327 0.7098 0.9990 0.129 Uiso 1 1 calc R . .
H17C H 0.9974 0.6846 0.9126 0.129 Uiso 1 1 calc R . .
C17B C 0.4395(12) 0.5840(6) 0.9107(6) 0.093(4) Uani 1 1 d . . .
H17D H 0.5249 0.5876 0.8709 0.139 Uiso 1 1 calc R . .
H17E H 0.4840 0.5643 0.9624 0.139 Uiso 1 1 calc R . .
H17F H 0.3967 0.6281 0.9221 0.139 Uiso 1 1 calc R . .
C18A C 0.1957(14) 1.0492(6) 0.8667(7) 0.108(5) Uani 1 1 d . . .
H18A H 0.1464 1.0902 0.8452 0.162 Uiso 1 1 calc R . .
H18B H 0.2488 1.0576 0.9213 0.162 Uiso 1 1 calc R . .
H18C H 0.1119 1.0154 0.8719 0.162 Uiso 1 1 calc R . .
C18B C -0.0261(14) 0.2027(6) 0.6946(7) 0.104(4) Uani 1 1 d . . .
H18D H -0.0987 0.1645 0.6890 0.157 Uiso 1 1 calc R . .
H18E H 0.0663 0.1915 0.7322 0.157 Uiso 1 1 calc R . .
H18F H 0.0126 0.2145 0.6400 0.157 Uiso 1 1 calc R . .
C19A C 0.2193(19) 1.0081(8) 0.7226(10) 0.083(5) Uani 1 1 d . . .
C19B C -0.263(3) 0.2823(8) 0.6690(11) 0.104(6) Uani 1 1 d . . .
C20A C 0.5211(11) 0.9121(5) 0.7009(7) 0.074(4) Uani 1 1 d . . .
H20A H 0.4433 0.8758 0.7051 0.110 Uiso 1 1 calc R . .
H20B H 0.6169 0.8961 0.6736 0.110 Uiso 1 1 calc R . .
H20C H 0.4713 0.9483 0.6682 0.110 Uiso 1 1 calc R . .
C20B C -0.2004(12) 0.4188(5) 0.7603(6) 0.076(4) Uani 1 1 d . . .
H20D H -0.1520 0.4362 0.7105 0.113 Uiso 1 1 calc R . .
H20E H -0.2384 0.4557 0.7937 0.113 Uiso 1 1 calc R . .
H20F H -0.2918 0.3901 0.7441 0.113 Uiso 1 1 calc R . .
C21A C 0.1693(15) 1.0353(8) 0.5795(9) 0.131(6) Uani 1 1 d . . .
H21A H 0.1936 0.9900 0.5621 0.196 Uiso 1 1 calc R . .
H21B H 0.2033 1.0666 0.5372 0.196 Uiso 1 1 calc R . .
H21C H 0.0529 1.0398 0.5861 0.196 Uiso 1 1 calc R . .
C21B C -0.3222(16) 0.3292(7) 0.5321(9) 0.131(6) Uani 1 1 d . . .
H21D H -0.3673 0.2890 0.5060 0.196 Uiso 1 1 calc R . .
H21E H -0.2694 0.3558 0.4903 0.196 Uiso 1 1 calc R . .
H21F H -0.4092 0.3550 0.5555 0.196 Uiso 1 1 calc R . .
C22A C 0.6538(18) 0.6040(8) 0.6682(8) 0.069(4) Uani 1 1 d . . .
C22B C 0.1446(18) 0.7111(7) 0.6707(8) 0.065(4) Uani 1 1 d . . .
C23A C 0.3051(17) 0.5951(10) 0.4984(9) 0.098(5) Uani 1 1 d . . .
H23A H 0.2315 0.6230 0.4679 0.118 Uiso 1 1 calc R . .
C23B C -0.217(2) 0.7282(12) 0.5121(12) 0.117(8) Uani 1 1 d . . .
H23B H -0.2909 0.7026 0.4787 0.140 Uiso 1 1 calc R . .
C24A C 0.4163(19) 0.6219(7) 0.5588(9) 0.084(4) Uani 1 1 d . . .
H24A H 0.4194 0.6683 0.5679 0.101 Uiso 1 1 calc R . .
C24B C -0.097(2) 0.6995(8) 0.5635(10) 0.101(5) Uani 1 1 d . . .
H24B H -0.0840 0.6528 0.5632 0.121 Uiso 1 1 calc R . .
C25A C 0.5207(15) 0.5810(8) 0.6045(8) 0.063(4) Uani 1 1 d . . .
C25B C 0.0045(18) 0.7376(8) 0.6154(9) 0.073(4) Uani 1 1 d . . .
C26A C 0.5132(15) 0.5144(9) 0.5852(9) 0.084(4) Uani 1 1 d . . .
H26A H 0.5890 0.4864 0.6138 0.101 Uiso 1 1 calc R . .
C26B C -0.0050(16) 0.8067(10) 0.6136(8) 0.095(5) Uani 1 1 d . . .
H26B H 0.0710 0.8323 0.6458 0.113 Uiso 1 1 calc R . .
C28A C 0.3063(18) 0.5266(12) 0.4848(9) 0.103(6) Uani 1 1 d . . .
H28A H 0.2342 0.5085 0.4433 0.124 Uiso 1 1 calc R . .
C28B C -0.221(3) 0.7959(17) 0.5132(14) 0.148(14) Uani 1 1 d . . .
H28B H -0.2960 0.8160 0.4747 0.177 Uiso 1 1 calc R . .
N1A N 0.7302(12) 0.6760(5) 0.7779(8) 0.064(3) Uani 1 1 d . . .
N1B N 0.2036(11) 0.6321(5) 0.7832(7) 0.067(3) Uani 1 1 d . . .
N2A N 0.6136(13) 0.6573(5) 0.7150(7) 0.059(3) Uani 1 1 d D . .
N2B N 0.1036(12) 0.6527(6) 0.7097(7) 0.069(3) Uani 1 1 d D . .
N3A N 0.4076(17) 0.4848(6) 0.5291(9) 0.092(4) Uani 1 1 d . . .
N3B N -0.129(3) 0.8393(10) 0.5634(11) 0.165(8) Uani 1 1 d . . .
O1A O 0.1210(11) 0.9638(5) 0.7154(6) 0.097(3) Uani 1 1 d . . .
O1B O -0.4054(12) 0.2711(6) 0.6738(7) 0.149(5) Uani 1 1 d . . .
O2A O 0.2573(10) 1.0498(5) 0.6596(7) 0.096(3) Uani 1 1 d . . .
O2B O -0.1992(10) 0.3103(5) 0.6007(8) 0.097(3) Uani 1 1 d . . .
O3A O 0.7858(9) 0.5742(4) 0.6738(5) 0.081(3) Uani 1 1 d . . .
O3B O 0.2789(10) 0.7365(4) 0.6820(5) 0.078(3) Uani 1 1 d . . .
H2A H 0.514(5) 0.678(3) 0.714(4) 0.02(3) Uiso 1 1 d D . .
H2B H -0.003(4) 0.640(3) 0.704(4) 0.01(2) Uiso 1 1 d 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
C1A C2A 1.551(13) . ?
C1A C10A 1.581(13) . ?
C1A H1A1 0.9700 . ?
C1A H1A2 0.9700 . ?
C1B C2B 1.559(13) . ?
C1B C10B 1.586(12) . ?
C1B H1B1 0.9700 . ?
C1B H1B2 0.9700 . ?
C2A C3A 1.521(13) . ?
C2A H2A1 0.9700 . ?
C2A H2A2 0.9700 . ?
C2B C3B 1.534(13) . ?
C2B H2B1 0.9700 . ?
C2B H2B2 0.9700 . ?
C3A C4A 1.571(14) . ?
C3A H3A1 0.9700 . ?
C3A H3A2 0.9700 . ?
C3B C4B 1.569(14) . ?
C3B H3B1 0.9700 . ?
C3B H3B2 0.9700 . ?
C4A C5A 1.522(14) . ?
C4A C19A 1.553(17) . ?
C4A C18A 1.569(13) . ?
C4B C19B 1.524(19) . ?
C4B C5B 1.544(14) . ?
C4B C18B 1.569(14) . ?
C5A C6A 1.545(13) . ?
C5A C10A 1.581(13) . ?
C5A H5A 0.9800 . ?
C5B C6B 1.542(12) . ?
C5B C10B 1.550(13) . ?
C5B H5B 0.9800 . ?
C6A C7A 1.531(12) . ?
C6A H6A1 0.9700 . ?
C6A H6A2 0.9700 . ?
C6B C7B 1.566(13) . ?
C6B H6B1 0.9700 . ?
C6B H6B2 0.9700 . ?
C7A C8A 1.557(12) . ?
C7A H7A1 0.9700 . ?
C7A H7A2 0.9700 . ?
C7B C8B 1.475(13) . ?
C7B H7B1 0.9700 . ?
C7B H7B2 0.9700 . ?
C8A C9A 1.535(13) . ?
C8A C14A 1.554(12) . ?
C8A C15A 1.569(13) . ?
C8B C9B 1.545(13) . ?
C8B C14B 1.570(13) . ?
C8B C15B 1.585(13) . ?
C9A C11A 1.576(12) . ?
C9A C10A 1.580(13) . ?
C9A H9A 0.9800 . ?
C9B C10B 1.575(13) . ?
C9B C11B 1.597(13) . ?
C9B H9B 0.9800 . ?
C10A C20A 1.566(12) . ?
C10B C20B 1.548(13) . ?
C11A C12A 1.502(13) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C11B C12B 1.561(12) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12A C13A 1.513(13) . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C12B C13B 1.508(13) . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?
C13A C14A 1.535(12) . ?
C13A C16A 1.551(15) . ?
C13A C17A 1.563(13) . ?
C13B C17B 1.515(13) . ?
C13B C16B 1.526(14) . ?
C13B C14B 1.540(14) . ?
C14A H14A 0.9700 . ?
C14A H14B 0.9700 . ?
C14B H14C 0.9700 . ?
C14B H14D 0.9700 . ?
C15A C16A 1.525(15) . ?
C15A H15A 0.9700 . ?
C15A H15B 0.9700 . ?
C15B C16B 1.542(13) . ?
C15B H15C 0.9700 . ?
C15B H15D 0.9700 . ?
C16A N1A 1.239(14) . ?
C16B N1B 1.256(13) . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
C18B H18D 0.9600 . ?
C18B H18E 0.9600 . ?
C18B H18F 0.9600 . ?
C19A O1A 1.186(15) . ?
C19A O2A 1.341(14) . ?
C19B O1B 1.180(16) . ?
C19B O2B 1.340(15) . ?
C20A H20A 0.9600 . ?
C20A H20B 0.9600 . ?
C20A H20C 0.9600 . ?
C20B H20D 0.9600 . ?
C20B H20E 0.9600 . ?
C20B H20F 0.9600 . ?
C21A O2A 1.452(12) . ?
C21A H21A 0.9600 . ?
C21A H21B 0.9600 . ?
C21A H21C 0.9600 . ?
C21B O2B 1.487(12) . ?
C21B H21D 0.9600 . ?
C21B H21E 0.9600 . ?
C21B H21F 0.9600 . ?
C22A O3A 1.223(14) . ?
C22A N2A 1.337(15) . ?
C22A C25A 1.512(15) . ?
C22B O3B 1.206(13) . ?
C22B N2B 1.357(13) . ?
C22B C25B 1.497(16) . ?
C23A C28A 1.373(16) . ?
C23A C24A 1.387(15) . ?
C23A H23A 0.9300 . ?
C23B C28B 1.34(3) . ?
C23B C24B 1.363(18) . ?
C23B H23B 0.9300 . ?
C24A C25A 1.354(15) . ?
C24A H24A 0.9300 . ?
C24B C25B 1.362(16) . ?
C24B H24B 0.9300 . ?
C25A C26A 1.354(15) . ?
C25B C26B 1.369(16) . ?
C26A N3A 1.339(14) . ?
C26A H26A 0.9300 . ?
C26B N3B 1.407(18) . ?
C26B H26B 0.9300 . ?
C28A N3A 1.340(16) . ?
C28A H28A 0.9300 . ?
C28B N3B 1.37(2) . ?
C28B H28B 0.9300 . ?
N1A N2A 1.390(12) . ?
N1B N2B 1.445(12) . ?
N2A H2A 0.91(2) . ?
N2B H2B 0.90(2) . ?

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
C2A C1A C10A 112.2(10) . . ?
C2A C1A H1A1 109.2 . . ?
C10A C1A H1A1 109.2 . . ?
C2A C1A H1A2 109.2 . . ?
C10A C1A H1A2 109.2 . . ?
H1A1 C1A H1A2 107.9 . . ?
C2B C1B C10B 112.3(9) . . ?
C2B C1B H1B1 109.1 . . ?
C10B C1B H1B1 109.1 . . ?
C2B C1B H1B2 109.1 . . ?
C10B C1B H1B2 109.1 . . ?
H1B1 C1B H1B2 107.9 . . ?
C3A C2A C1A 110.5(10) . . ?
C3A C2A H2A1 109.6 . . ?
C1A C2A H2A1 109.6 . . ?
C3A C2A H2A2 109.6 . . ?
C1A C2A H2A2 109.6 . . ?
H2A1 C2A H2A2 108.1 . . ?
C3B C2B C1B 108.5(10) . . ?
C3B C2B H2B1 110.0 . . ?
C1B C2B H2B1 110.0 . . ?
C3B C2B H2B2 110.0 . . ?
C1B C2B H2B2 110.0 . . ?
H2B1 C2B H2B2 108.4 . . ?
C2A C3A C4A 112.7(10) . . ?
C2A C3A H3A1 109.1 . . ?
C4A C3A H3A1 109.1 . . ?
C2A C3A H3A2 109.1 . . ?
C4A C3A H3A2 109.1 . . ?
H3A1 C3A H3A2 107.8 . . ?
C2B C3B C4B 113.0(10) . . ?
C2B C3B H3B1 109.0 . . ?
C4B C3B H3B1 109.0 . . ?
C2B C3B H3B2 109.0 . . ?
C4B C3B H3B2 109.0 . . ?
H3B1 C3B H3B2 107.8 . . ?
C5A C4A C19A 115.6(11) . . ?
C5A C4A C18A 110.0(10) . . ?
C19A C4A C18A 102.5(10) . . ?
C5A C4A C3A 108.3(11) . . ?
C19A C4A C3A 113.3(12) . . ?
C18A C4A C3A 106.7(10) . . ?
C19B C4B C5B 119.6(12) . . ?
C19B C4B C18B 108.2(11) . . ?
C5B C4B C18B 109.4(11) . . ?
C19B C4B C3B 107.7(12) . . ?
C5B C4B C3B 106.6(10) . . ?
C18B C4B C3B 104.4(10) . . ?
C4A C5A C6A 114.1(10) . . ?
C4A C5A C10A 115.6(10) . . ?
C6A C5A C10A 108.6(10) . . ?
C4A C5A H5A 105.9 . . ?
C6A C5A H5A 105.9 . . ?
C10A C5A H5A 105.9 . . ?
C6B C5B C4B 113.7(10) . . ?
C6B C5B C10B 110.2(9) . . ?
C4B C5B C10B 115.1(10) . . ?
C6B C5B H5B 105.6 . . ?
C4B C5B H5B 105.6 . . ?
C10B C5B H5B 105.6 . . ?
C7A C6A C5A 109.0(10) . . ?
C7A C6A H6A1 109.9 . . ?
C5A C6A H6A1 109.9 . . ?
C7A C6A H6A2 109.9 . . ?
C5A C6A H6A2 109.9 . . ?
H6A1 C6A H6A2 108.3 . . ?
C5B C6B C7B 108.7(9) . . ?
C5B C6B H6B1 110.0 . . ?
C7B C6B H6B1 110.0 . . ?
C5B C6B H6B2 110.0 . . ?
C7B C6B H6B2 110.0 . . ?
H6B1 C6B H6B2 108.3 . . ?
C6A C7A C8A 111.8(10) . . ?
C6A C7A H7A1 109.3 . . ?
C8A C7A H7A1 109.3 . . ?
C6A C7A H7A2 109.3 . . ?
C8A C7A H7A2 109.3 . . ?
H7A1 C7A H7A2 107.9 . . ?
C8B C7B C6B 112.8(9) . . ?
C8B C7B H7B1 109.0 . . ?
C6B C7B H7B1 109.0 . . ?
C8B C7B H7B2 109.0 . . ?
C6B C7B H7B2 109.0 . . ?
H7B1 C7B H7B2 107.8 . . ?
C9A C8A C14A 107.9(9) . . ?
C9A C8A C7A 110.6(10) . . ?
C14A C8A C7A 110.7(10) . . ?
C9A C8A C15A 114.1(9) . . ?
C14A C8A C15A 98.8(9) . . ?
C7A C8A C15A 114.0(9) . . ?
C7B C8B C9B 113.4(10) . . ?
C7B C8B C14B 109.9(10) . . ?
C9B C8B C14B 106.5(9) . . ?
C7B C8B C15B 115.9(9) . . ?
C9B C8B C15B 110.7(9) . . ?
C14B C8B C15B 99.2(9) . . ?
C8A C9A C11A 110.8(9) . . ?
C8A C9A C10A 115.2(9) . . ?
C11A C9A C10A 112.3(9) . . ?
C8A C9A H9A 105.9 . . ?
C11A C9A H9A 105.9 . . ?
C10A C9A H9A 105.9 . . ?
C8B C9B C10B 115.0(9) . . ?
C8B C9B C11B 110.6(9) . . ?
C10B C9B C11B 113.0(9) . . ?
C8B C9B H9B 105.8 . . ?
C10B C9B H9B 105.8 . . ?
C11B C9B H9B 105.8 . . ?
C20A C10A C5A 113.1(9) . . ?
C20A C10A C1A 109.2(9) . . ?
C5A C10A C1A 105.6(10) . . ?
C20A C10A C9A 114.7(9) . . ?
C5A C10A C9A 107.3(9) . . ?
C1A C10A C9A 106.4(10) . . ?
C20B C10B C5B 112.0(9) . . ?
C20B C10B C9B 114.2(9) . . ?
C5B C10B C9B 107.4(10) . . ?
C20B C10B C1B 109.2(9) . . ?
C5B C10B C1B 107.7(9) . . ?
C9B C10B C1B 106.2(9) . . ?
C12A C11A C9A 110.9(9) . . ?
C12A C11A H11A 109.4 . . ?
C9A C11A H11A 109.4 . . ?
C12A C11A H11B 109.4 . . ?
C9A C11A H11B 109.4 . . ?
H11A C11A H11B 108.0 . . ?
C12B C11B C9B 109.1(9) . . ?
C12B C11B H11C 109.9 . . ?
C9B C11B H11C 109.9 . . ?
C12B C11B H11D 109.9 . . ?
C9B C11B H11D 109.9 . . ?
H11C C11B H11D 108.3 . . ?
C11A C12A C13A 113.8(10) . . ?
C11A C12A H12A 108.8 . . ?
C13A C12A H12A 108.8 . . ?
C11A C12A H12B 108.8 . . ?
C13A C12A H12B 108.8 . . ?
H12A C12A H12B 107.7 . . ?
C13B C12B C11B 115.3(9) . . ?
C13B C12B H12C 108.5 . . ?
C11B C12B H12C 108.5 . . ?
C13B C12B H12D 108.5 . . ?
C11B C12B H12D 108.5 . . ?
H12C C12B H12D 107.5 . . ?
C12A C13A C14A 108.1(9) . . ?
C12A C13A C16A 109.8(10) . . ?
C14A C13A C16A 101.5(11) . . ?
C12A C13A C17A 111.6(10) . . ?
C14A C13A C17A 113.8(10) . . ?
C16A C13A C17A 111.7(10) . . ?
C12B C13B C17B 111.2(10) . . ?
C12B C13B C16B 107.4(10) . . ?
C17B C13B C16B 114.4(11) . . ?
C12B C13B C14B 107.0(10) . . ?
C17B C13B C14B 115.1(11) . . ?
C16B C13B C14B 100.8(10) . . ?
C13A C14A C8A 102.5(9) . . ?
C13A C14A H14A 111.3 . . ?
C8A C14A H14A 111.3 . . ?
C13A C14A H14B 111.3 . . ?
C8A C14A H14B 111.3 . . ?
H14A C14A H14B 109.2 . . ?
C13B C14B C8B 105.2(9) . . ?
C13B C14B H14C 110.7 . . ?
C8B C14B H14C 110.7 . . ?
C13B C14B H14D 110.7 . . ?
C8B C14B H14D 110.7 . . ?
H14C C14B H14D 108.8 . . ?
C16A C15A C8A 106.3(10) . . ?
C16A C15A H15A 110.5 . . ?
C8A C15A H15A 110.5 . . ?
C16A C15A H15B 110.5 . . ?
C8A C15A H15B 110.5 . . ?
H15A C15A H15B 108.7 . . ?
C16B C15B C8B 106.1(9) . . ?
C16B C15B H15C 110.5 . . ?
C8B C15B H15C 110.5 . . ?
C16B C15B H15D 110.5 . . ?
C8B C15B H15D 110.5 . . ?
H15C C15B H15D 108.7 . . ?
N1A C16A C15A 131.5(12) . . ?
N1A C16A C13A 122.1(13) . . ?
C15A C16A C13A 106.4(12) . . ?
N1B C16B C13B 121.9(13) . . ?
N1B C16B C15B 129.0(12) . . ?
C13B C16B C15B 108.6(11) . . ?
C13A C17A H17A 109.5 . . ?
C13A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C13A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C13B C17B H17D 109.5 . . ?
C13B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C13B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C4A C18A H18A 109.5 . . ?
C4A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C4A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C4B C18B H18D 109.5 . . ?
C4B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C4B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
O1A C19A O2A 124.1(16) . . ?
O1A C19A C4A 125.1(15) . . ?
O2A C19A C4A 110.8(15) . . ?
O1B C19B O2B 123.1(19) . . ?
O1B C19B C4B 128.7(18) . . ?
O2B C19B C4B 108.0(16) . . ?
C10A C20A H20A 109.5 . . ?
C10A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C10A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C10B C20B H20D 109.5 . . ?
C10B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C10B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
O2A C21A H21A 109.5 . . ?
O2A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
O2A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
O2B C21B H21D 109.5 . . ?
O2B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
O2B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
O3A C22A N2A 125.2(13) . . ?
O3A C22A C25A 120.0(15) . . ?
N2A C22A C25A 114.8(14) . . ?
O3B C22B N2B 121.8(12) . . ?
O3B C22B C25B 126.6(13) . . ?
N2B C22B C25B 111.6(13) . . ?
C28A C23A C24A 118.3(16) . . ?
C28A C23A H23A 120.8 . . ?
C24A C23A H23A 120.8 . . ?
C28B C23B C24B 115(3) . . ?
C28B C23B H23B 122.4 . . ?
C24B C23B H23B 122.4 . . ?
C25A C24A C23A 120.7(15) . . ?
C25A C24A H24A 119.6 . . ?
C23A C24A H24A 119.6 . . ?
C23B C24B C25B 121.5(18) . . ?
C23B C24B H24B 119.2 . . ?
C25B C24B H24B 119.2 . . ?
C24A C25A C26A 116.1(14) . . ?
C24A C25A C22A 125.8(14) . . ?
C26A C25A C22A 117.8(14) . . ?
C24B C25B C26B 120.6(15) . . ?
C24B C25B C22B 125.3(16) . . ?
C26B C25B C22B 113.7(15) . . ?
N3A C26A C25A 126.6(14) . . ?
N3A C26A H26A 116.7 . . ?
C25A C26A H26A 116.7 . . ?
C25B C26B N3B 120.4(17) . . ?
C25B C26B H26B 119.8 . . ?
N3B C26B H26B 119.8 . . ?
N3A C28A C23A 122.4(16) . . ?
N3A C28A H28A 118.8 . . ?
C23A C28A H28A 118.8 . . ?
C23B C28B N3B 128(3) . . ?
C23B C28B H28B 115.8 . . ?
N3B C28B H28B 115.8 . . ?
C16A N1A N2A 114.4(11) . . ?
C16B N1B N2B 115.1(11) . . ?
C22A N2A N1A 115.5(11) . . ?
C22A N2A H2A 126(5) . . ?
N1A N2A H2A 118(5) . . ?
C22B N2B N1B 117.6(11) . . ?
C22B N2B H2B 116(5) . . ?
N1B N2B H2B 120(5) . . ?
C28A N3A C26A 115.7(14) . . ?
C28B N3B C26B 113(2) . . ?
C19A O2A C21A 113.9(12) . . ?
C19B O2B C21B 114.8(13) . . ?

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
C10A C1A C2A C3A 58.8(13) . . . . ?
C10B C1B C2B C3B 57.4(14) . . . . ?
C1A C2A C3A C4A -56.8(14) . . . . ?
C1B C2B C3B C4B -59.8(14) . . . . ?
C2A C3A C4A C5A 54.6(14) . . . . ?
C2A C3A C4A C19A -75.0(14) . . . . ?
C2A C3A C4A C18A 173.0(10) . . . . ?
C2B C3B C4B C19B -70.9(13) . . . . ?
C2B C3B C4B C5B 58.6(14) . . . . ?
C2B C3B C4B C18B 174.3(10) . . . . ?
C19A C4A C5A C6A -55.1(14) . . . . ?
C18A C4A C5A C6A 60.4(13) . . . . ?
C3A C4A C5A C6A 176.6(9) . . . . ?
C19A C4A C5A C10A 71.9(14) . . . . ?
C18A C4A C5A C10A -172.7(10) . . . . ?
C3A C4A C5A C10A -56.5(13) . . . . ?
C19B C4B C5B C6B -63.6(15) . . . . ?
C18B C4B C5B C6B 61.8(13) . . . . ?
C3B C4B C5B C6B 174.1(10) . . . . ?
C19B C4B C5B C10B 64.8(15) . . . . ?
C18B C4B C5B C10B -169.7(10) . . . . ?
C3B C4B C5B C10B -57.4(13) . . . . ?
C4A C5A C6A C7A -163.8(9) . . . . ?
C10A C5A C6A C7A 65.8(12) . . . . ?
C4B C5B C6B C7B -165.4(10) . . . . ?
C10B C5B C6B C7B 63.7(11) . . . . ?
C5A C6A C7A C8A -61.4(11) . . . . ?
C5B C6B C7B C8B -57.7(12) . . . . ?
C6A C7A C8A C9A 52.1(12) . . . . ?
C6A C7A C8A C14A 171.6(9) . . . . ?
C6A C7A C8A C15A -78.1(12) . . . . ?
C6B C7B C8B C9B 49.1(12) . . . . ?
C6B C7B C8B C14B 168.2(9) . . . . ?
C6B C7B C8B C15B -80.5(11) . . . . ?
C14A C8A C9A C11A 60.5(12) . . . . ?
C7A C8A C9A C11A -178.3(9) . . . . ?
C15A C8A C9A C11A -48.2(13) . . . . ?
C14A C8A C9A C10A -170.6(9) . . . . ?
C7A C8A C9A C10A -49.5(13) . . . . ?
C15A C8A C9A C10A 80.7(12) . . . . ?
C7B C8B C9B C10B -47.1(14) . . . . ?
C14B C8B C9B C10B -168.1(10) . . . . ?
C15B C8B C9B C10B 85.1(12) . . . . ?
C7B C8B C9B C11B -176.6(9) . . . . ?
C14B C8B C9B C11B 62.4(11) . . . . ?
C15B C8B C9B C11B -44.4(12) . . . . ?
C4A C5A C10A C20A -62.2(13) . . . . ?
C6A C5A C10A C20A 67.4(13) . . . . ?
C4A C5A C10A C1A 57.1(13) . . . . ?
C6A C5A C10A C1A -173.2(10) . . . . ?
C4A C5A C10A C9A 170.3(10) . . . . ?
C6A C5A C10A C9A -60.1(12) . . . . ?
C2A C1A C10A C20A 65.8(12) . . . . ?
C2A C1A C10A C5A -56.1(13) . . . . ?
C2A C1A C10A C9A -169.9(9) . . . . ?
C8A C9A C10A C20A -72.9(12) . . . . ?
C11A C9A C10A C20A 55.2(12) . . . . ?
C8A C9A C10A C5A 53.6(12) . . . . ?
C11A C9A C10A C5A -178.3(9) . . . . ?
C8A C9A C10A C1A 166.3(9) . . . . ?
C11A C9A C10A C1A -65.7(12) . . . . ?
C6B C5B C10B C20B 66.4(12) . . . . ?
C4B C5B C10B C20B -63.8(12) . . . . ?
C6B C5B C10B C9B -59.7(11) . . . . ?
C4B C5B C10B C9B 170.1(10) . . . . ?
C6B C5B C10B C1B -173.6(9) . . . . ?
C4B C5B C10B C1B 56.2(13) . . . . ?
C8B C9B C10B C20B -73.7(13) . . . . ?
C11B C9B C10B C20B 54.6(12) . . . . ?
C8B C9B C10B C5B 51.0(12) . . . . ?
C11B C9B C10B C5B 179.4(9) . . . . ?
C8B C9B C10B C1B 166.0(9) . . . . ?
C11B C9B C10B C1B -65.7(12) . . . . ?
C2B C1B C10B C20B 67.0(12) . . . . ?
C2B C1B C10B C5B -54.7(13) . . . . ?
C2B C1B C10B C9B -169.5(10) . . . . ?
C8A C9A C11A C12A -47.4(12) . . . . ?
C10A C9A C11A C12A -177.7(9) . . . . ?
C8B C9B C11B C12B -49.2(12) . . . . ?
C10B C9B C11B C12B -179.8(9) . . . . ?
C9A C11A C12A C13A 47.9(12) . . . . ?
C9B C11B C12B C13B 48.4(14) . . . . ?
C11A C12A C13A C14A -61.3(13) . . . . ?
C11A C12A C13A C16A 48.5(13) . . . . ?
C11A C12A C13A C17A 172.9(9) . . . . ?
C11B C12B C13B C17B 174.3(10) . . . . ?
C11B C12B C13B C16B 48.4(15) . . . . ?
C11B C12B C13B C14B -59.2(13) . . . . ?
C12A C13A C14A C8A 70.0(12) . . . . ?
C16A C13A C14A C8A -45.4(11) . . . . ?
C17A C13A C14A C8A -165.5(10) . . . . ?
C9A C8A C14A C13A -70.9(11) . . . . ?
C7A C8A C14A C13A 168.0(9) . . . . ?
C15A C8A C14A C13A 48.1(10) . . . . ?
C12B C13B C14B C8B 68.8(11) . . . . ?
C17B C13B C14B C8B -167.0(9) . . . . ?
C16B C13B C14B C8B -43.4(11) . . . . ?
C7B C8B C14B C13B 164.9(9) . . . . ?
C9B C8B C14B C13B -71.9(11) . . . . ?
C15B C8B C14B C13B 42.9(11) . . . . ?
C9A C8A C15A C16A 81.5(11) . . . . ?
C14A C8A C15A C16A -32.6(10) . . . . ?
C7A C8A C15A C16A -150.1(10) . . . . ?
C7B C8B C15B C16B -143.2(10) . . . . ?
C9B C8B C15B C16B 85.9(10) . . . . ?
C14B C8B C15B C16B -25.7(10) . . . . ?
C8A C15A C16A N1A -172.7(13) . . . . ?
C8A C15A C16A C13A 5.8(12) . . . . ?
C12A C13A C16A N1A 88.6(14) . . . . ?
C14A C13A C16A N1A -157.3(11) . . . . ?
C17A C13A C16A N1A -35.7(16) . . . . ?
C12A C13A C16A C15A -90.1(11) . . . . ?
C14A C13A C16A C15A 24.1(11) . . . . ?
C17A C13A C16A C15A 145.6(9) . . . . ?
C12B C13B C16B N1B 101.1(14) . . . . ?
C17B C13B C16B N1B -23.0(17) . . . . ?
C14B C13B C16B N1B -147.1(11) . . . . ?
C12B C13B C16B C15B -86.0(11) . . . . ?
C17B C13B C16B C15B 150.0(10) . . . . ?
C14B C13B C16B C15B 25.9(11) . . . . ?
C8B C15B C16B N1B 172.6(12) . . . . ?
C8B C15B C16B C13B 0.3(12) . . . . ?
C5A C4A C19A O1A 51.6(19) . . . . ?
C18A C4A C19A O1A -68.0(17) . . . . ?
C3A C4A C19A O1A 177.5(14) . . . . ?
C5A C4A C19A O2A -125.8(11) . . . . ?
C18A C4A C19A O2A 114.5(11) . . . . ?
C3A C4A C19A O2A 0.0(15) . . . . ?
C5B C4B C19B O1B -129.6(17) . . . . ?
C18B C4B C19B O1B 104.4(17) . . . . ?
C3B C4B C19B O1B -8(2) . . . . ?
C5B C4B C19B O2B 54.9(15) . . . . ?
C18B C4B C19B O2B -71.1(14) . . . . ?
C3B C4B C19B O2B 176.6(10) . . . . ?
C28A C23A C24A C25A -2(2) . . . . ?
C28B C23B C24B C25B 4(3) . . . . ?
C23A C24A C25A C26A 2.5(19) . . . . ?
C23A C24A C25A C22A 176.2(12) . . . . ?
O3A C22A C25A C24A -142.6(13) . . . . ?
N2A C22A C25A C24A 37.6(17) . . . . ?
O3A C22A C25A C26A 31.0(18) . . . . ?
N2A C22A C25A C26A -148.8(12) . . . . ?
C23B C24B C25B C26B -4(2) . . . . ?
C23B C24B C25B C22B -176.8(13) . . . . ?
O3B C22B C25B C24B 138.7(15) . . . . ?
N2B C22B C25B C24B -41.9(17) . . . . ?
O3B C22B C25B C26B -34.6(19) . . . . ?
N2B C22B C25B C26B 144.8(11) . . . . ?
C24A C25A C26A N3A -4(2) . . . . ?
C22A C25A C26A N3A -178.1(11) . . . . ?
C24B C25B C26B N3B 5(2) . . . . ?
C22B C25B C26B N3B 179.1(12) . . . . ?
C24A C23A C28A N3A 2(2) . . . . ?
C24B C23B C28B N3B -5(3) . . . . ?
C15A C16A N1A N2A -2.0(18) . . . . ?
C13A C16A N1A N2A 179.7(9) . . . . ?
C13B C16B N1B N2B -177.7(10) . . . . ?
C15B C16B N1B N2B 10.9(18) . . . . ?
O3A C22A N2A N1A -4.2(17) . . . . ?
C25A C22A N2A N1A 175.6(9) . . . . ?
C16A N1A N2A C22A -178.5(11) . . . . ?
O3B C22B N2B N1B 18.0(18) . . . . ?
C25B C22B N2B N1B -161.4(10) . . . . ?
C16B N1B N2B C22B -153.0(11) . . . . ?
C23A C28A N3A C26A -3(2) . . . . ?
C25A C26A N3A C28A 4(2) . . . . ?
C23B C28B N3B C26B 7(3) . . . . ?
C25B C26B N3B C28B -6(2) . . . . ?
O1A C19A O2A C21A -1(2) . . . . ?
C4A C19A O2A C21A 176.1(11) . . . . ?
O1B C19B O2B C21B 3(2) . . . . ?
C4B C19B O2B C21B 178.4(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.158
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.041

_database_code_depnum_ccdc_archive 'CCDC 973311'
