# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1944084'
loop_
_audit_author_name
_audit_author_address
'Maciej Kubicki'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2019-07-30 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;

_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C24 H16 N2 O2, C16 H36 N, C7 H5 O2
;
_chemical_formula_sum            'C47 H57 N3 O4'
_chemical_formula_weight         727.95

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   20.61410(15)
_cell_length_b                   16.28811(11)
_cell_length_c                   24.27716(18)
_cell_angle_alpha                90
_cell_angle_beta                 96.8619(7)
_cell_angle_gamma                90
_cell_volume                     8093.02(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    130(1)
_cell_measurement_reflns_used    24399
_cell_measurement_theta_min      2.6320
_cell_measurement_theta_max      76.3770

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_F_000             3136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.593
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.71635
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      130(1)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.5357
_diffrn_reflns_number            36488
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.159
_diffrn_reflns_theta_max         76.618
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16691
_reflns_number_gt                14866
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0675P)²+3.6974P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     .
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16691
_refine_ls_number_parameters     1001
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1336
_refine_ls_wR_factor_gt          0.1292
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.35214(7) 0.52246(9) 0.33428(6) 0.0252(3) Uani 1 1 d . . . . .
O1A O 0.33808(5) 0.51085(7) 0.38077(4) 0.0327(2) Uani 1 1 d . . . . .
C2A C 0.31430(7) 0.53437(10) 0.27737(6) 0.0290(3) Uani 1 1 d . . . . .
O2A O 0.25690(5) 0.53997(10) 0.25910(5) 0.0471(3) Uani 1 1 d . . . . .
C3A C 0.37744(6) 0.53782(8) 0.25440(5) 0.0223(3) Uani 1 1 d . . . . .
N3A N 0.39573(5) 0.54747(7) 0.20389(5) 0.0228(2) Uani 1 1 d . . . . .
H3A H 0.4372 0.5567 0.2010 0.027 Uiso 1 1 calc R U . . .
C30A C 0.35088(6) 0.54346(8) 0.15450(5) 0.0219(3) Uani 1 1 d . . . . .
C31A C 0.30057(6) 0.48806(8) 0.14928(6) 0.0235(3) Uani 1 1 d . . . . .
H31A H 0.2947 0.4524 0.1792 0.028 Uiso 1 1 calc R U . . .
C32A C 0.25749(7) 0.48378(9) 0.09964(6) 0.0274(3) Uani 1 1 d . . . . .
H32A H 0.2221 0.4460 0.0967 0.033 Uiso 1 1 calc R U . . .
C33A C 0.26620(7) 0.53350(9) 0.05587(6) 0.0289(3) Uani 1 1 d . . . . .
H33A H 0.2374 0.5292 0.0224 0.035 Uiso 1 1 calc R U . . .
C34A C 0.31770(7) 0.59145(9) 0.05981(6) 0.0261(3) Uani 1 1 d . . . . .
C35A C 0.32662(8) 0.64532(10) 0.01534(6) 0.0338(3) Uani 1 1 d . . . . .
H35A H 0.2988 0.6407 -0.0187 0.041 Uiso 1 1 calc R U . . .
C36A C 0.37445(9) 0.70360(11) 0.02061(7) 0.0409(4) Uani 1 1 d . . . . .
H36A H 0.3797 0.7392 -0.0095 0.049 Uiso 1 1 calc R U . . .
C37A C 0.41607(9) 0.71084(11) 0.07083(7) 0.0415(4) Uani 1 1 d . . . . .
H37A H 0.4489 0.7521 0.0745 0.050 Uiso 1 1 calc R U . . .
C38A C 0.40986(7) 0.65926(10) 0.11428(6) 0.0321(3) Uani 1 1 d . . . . .
H38A H 0.4388 0.6645 0.1476 0.038 Uiso 1 1 calc R U . . .
C39A C 0.36063(6) 0.59794(8) 0.11016(5) 0.0232(3) Uani 1 1 d . . . . .
C4A C 0.41279(6) 0.53033(8) 0.30773(5) 0.0211(2) Uani 1 1 d . . . . .
N4A N 0.47694(5) 0.52756(7) 0.32533(4) 0.0221(2) Uani 1 1 d . . . . .
H4A H 0.5043 0.5183 0.3008 0.026 Uiso 1 1 calc R U . . .
C40A C 0.50288(6) 0.53880(8) 0.38177(5) 0.0215(3) Uani 1 1 d . . . . .
C41A C 0.47405(7) 0.59199(9) 0.41563(6) 0.0250(3) Uani 1 1 d . . . . .
H41A H 0.4345 0.6190 0.4019 0.030 Uiso 1 1 calc R U . . .
C42A C 0.50267(7) 0.60670(9) 0.47047(6) 0.0284(3) Uani 1 1 d . . . . .
H42A H 0.4822 0.6434 0.4934 0.034 Uiso 1 1 calc R U . . .
C43A C 0.55966(7) 0.56865(9) 0.49101(6) 0.0280(3) Uani 1 1 d . . . . .
H43A H 0.5788 0.5799 0.5278 0.034 Uiso 1 1 calc R U . . .
C44A C 0.59011(7) 0.51261(9) 0.45770(6) 0.0245(3) Uani 1 1 d . . . . .
C45A C 0.64813(7) 0.47074(10) 0.47866(6) 0.0306(3) Uani 1 1 d . . . . .
H45A H 0.6669 0.4802 0.5158 0.037 Uiso 1 1 calc R U . . .
C46A C 0.67740(8) 0.41714(10) 0.44623(7) 0.0356(3) Uani 1 1 d . . . . .
H46A H 0.7165 0.3900 0.4608 0.043 Uiso 1 1 calc R U . . .
C47A C 0.64983(8) 0.40171(10) 0.39111(7) 0.0344(3) Uani 1 1 d . . . . .
H47A H 0.6706 0.3644 0.3688 0.041 Uiso 1 1 calc R U . . .
C48A C 0.59331(7) 0.44029(9) 0.36972(6) 0.0271(3) Uani 1 1 d . . . . .
H48A H 0.5750 0.4290 0.3327 0.033 Uiso 1 1 calc R U . . .
C49A C 0.56182(6) 0.49683(8) 0.40212(5) 0.0221(3) Uani 1 1 d . . . . .
C1B C 0.21490(7) 0.31006(9) 0.24524(6) 0.0262(3) Uani 1 1 d . . . . .
O1B O 0.27247(5) 0.31419(9) 0.26305(5) 0.0407(3) Uani 1 1 d . . . . .
C2B C 0.17644(7) 0.31497(8) 0.18827(6) 0.0234(3) Uani 1 1 d . . . . .
O2B O 0.19005(5) 0.32707(7) 0.14161(4) 0.0291(2) Uani 1 1 d . . . . .
C3B C 0.11652(6) 0.30092(8) 0.21484(5) 0.0210(2) Uani 1 1 d . . . . .
N3B N 0.05240(5) 0.29629(7) 0.19762(5) 0.0226(2) Uani 1 1 d . . . . .
H3B H 0.0248 0.2955 0.2226 0.027 Uiso 1 1 calc R U . . .
C30B C 0.02722(6) 0.29266(8) 0.14051(5) 0.0223(3) Uani 1 1 d . . . . .
C31B C 0.05875(7) 0.24832(9) 0.10353(6) 0.0263(3) Uani 1 1 d . . . . .
H31B H 0.0975 0.2191 0.1162 0.032 Uiso 1 1 calc R U . . .
C32B C 0.03383(8) 0.24597(10) 0.04683(6) 0.0313(3) Uani 1 1 d . . . . .
H32B H 0.0564 0.2160 0.0215 0.038 Uiso 1 1 calc R U . . .
C33B C -0.02239(8) 0.28637(10) 0.02806(6) 0.0331(3) Uani 1 1 d . . . . .
H33B H -0.0386 0.2842 -0.0102 0.040 Uiso 1 1 calc R U . . .
C34B C -0.05676(7) 0.33155(9) 0.06510(6) 0.0275(3) Uani 1 1 d . . . . .
C35B C -0.11500(8) 0.37497(10) 0.04633(6) 0.0347(3) Uani 1 1 d . . . . .
H35B H -0.1320 0.3727 0.0082 0.042 Uiso 1 1 calc R U . . .
C36B C -0.14685(8) 0.41982(10) 0.08213(7) 0.0367(3) Uani 1 1 d . . . . .
H36B H -0.1859 0.4481 0.0689 0.044 Uiso 1 1 calc R U . . .
C37B C -0.12212(8) 0.42442(10) 0.13874(7) 0.0330(3) Uani 1 1 d . . . . .
H37B H -0.1444 0.4562 0.1634 0.040 Uiso 1 1 calc R U . . .
C38B C -0.06614(7) 0.38324(9) 0.15840(6) 0.0267(3) Uani 1 1 d . . . . .
H38B H -0.0501 0.3866 0.1967 0.032 Uiso 1 1 calc R U . . .
C39B C -0.03187(7) 0.33573(8) 0.12247(5) 0.0229(3) Uani 1 1 d . . . . .
C4B C 0.15200(6) 0.29933(8) 0.26827(5) 0.0219(3) Uani 1 1 d . . . . .
N4B N 0.13231(5) 0.29081(7) 0.31831(5) 0.0234(2) Uani 1 1 d . . . . .
H4B H 0.0904 0.2824 0.3200 0.028 Uiso 1 1 calc R U . . .
C40B C 0.17433(6) 0.29441(8) 0.36910(5) 0.0218(3) Uani 1 1 d . . . . .
C41B C 0.22504(7) 0.34944(9) 0.37677(6) 0.0250(3) Uani 1 1 d . . . . .
H41B H 0.2329 0.3857 0.3476 0.030 Uiso 1 1 calc R U . . .
C42B C 0.26555(7) 0.35226(9) 0.42788(6) 0.0295(3) Uani 1 1 d . . . . .
H42B H 0.3007 0.3903 0.4329 0.035 Uiso 1 1 calc R U . . .
C43B C 0.25469(7) 0.30082(10) 0.47018(6) 0.0315(3) Uani 1 1 d . . . . .
H43B H 0.2821 0.3037 0.5045 0.038 Uiso 1 1 calc R U . . .
C44B C 0.20288(7) 0.24308(9) 0.46353(6) 0.0260(3) Uani 1 1 d . . . . .
C45B C 0.19179(7) 0.18758(10) 0.50633(6) 0.0321(3) Uani 1 1 d . . . . .
H45B H 0.2191 0.1896 0.5407 0.039 Uiso 1 1 calc R U . . .
C46B C 0.14258(8) 0.13128(10) 0.49899(6) 0.0341(3) Uani 1 1 d . . . . .
H46B H 0.1358 0.0945 0.5281 0.041 Uiso 1 1 calc R U . . .
C47B C 0.10170(7) 0.12752(10) 0.44819(6) 0.0312(3) Uani 1 1 d . . . . .
H47B H 0.0676 0.0880 0.4433 0.037 Uiso 1 1 calc R U . . .
C48B C 0.11066(7) 0.18032(9) 0.40591(6) 0.0255(3) Uani 1 1 d . . . . .
H48B H 0.0826 0.1772 0.3720 0.031 Uiso 1 1 calc R U . . .
C49B C 0.16145(6) 0.23967(8) 0.41219(5) 0.0222(3) Uani 1 1 d . . . . .
C1C C 0.62876(7) 0.54762(8) 0.17690(6) 0.0239(3) Uani 1 1 d . . . . .
C11C C 0.56774(7) 0.53769(8) 0.20518(6) 0.0237(3) Uani 1 1 d . . . . .
O1C O 0.57292(5) 0.54561(7) 0.25682(4) 0.0338(2) Uani 1 1 d . . . . .
O2C O 0.51552(5) 0.52204(7) 0.17474(4) 0.0324(2) Uani 1 1 d . . . . .
C2C C 0.62840(8) 0.52464(10) 0.12174(6) 0.0325(3) Uani 1 1 d . . . . .
H2C H 0.5904 0.5004 0.1024 0.039 Uiso 1 1 calc R U . . .
C3C C 0.68313(9) 0.53687(11) 0.09474(8) 0.0431(4) Uani 1 1 d . . . . .
H3C H 0.6829 0.5198 0.0573 0.052 Uiso 1 1 calc R U . . .
C4C C 0.73806(8) 0.57386(10) 0.12207(8) 0.0409(4) Uani 1 1 d . . . . .
H4C H 0.7751 0.5836 0.1032 0.049 Uiso 1 1 calc R U . . .
C5C C 0.73908(7) 0.59674(10) 0.17707(8) 0.0369(4) Uani 1 1 d . . . . .
H5C H 0.7769 0.6220 0.1959 0.044 Uiso 1 1 calc R U . . .
C6C C 0.68482(7) 0.58279(9) 0.20476(6) 0.0295(3) Uani 1 1 d . . . . .
H6C H 0.6860 0.5973 0.2428 0.035 Uiso 1 1 calc R U . . .
C1D C 0.89958(6) 0.27158(8) 0.34191(6) 0.0236(3) Uani 1 1 d . . . . .
C11D C 0.95997(6) 0.28342(8) 0.31283(6) 0.0230(3) Uani 1 1 d . . . . .
O1D O 0.95839(5) 0.25711(7) 0.26396(4) 0.0320(2) Uani 1 1 d . . . . .
O2D O 1.00819(5) 0.31813(7) 0.33970(5) 0.0304(2) Uani 1 1 d . . . . .
C2D C 0.89879(7) 0.29954(9) 0.39588(6) 0.0302(3) Uani 1 1 d . . . . .
H2D H 0.9358 0.3272 0.4142 0.036 Uiso 1 1 calc R U . . .
C3D C 0.84410(8) 0.28719(11) 0.42323(7) 0.0379(4) Uani 1 1 d . . . . .
H3D H 0.8437 0.3071 0.4600 0.045 Uiso 1 1 calc R U . . .
C4D C 0.79024(8) 0.24590(10) 0.39712(8) 0.0384(4) Uani 1 1 d . . . . .
H4D H 0.7531 0.2371 0.4160 0.046 Uiso 1 1 calc R U . . .
C5D C 0.79070(7) 0.21760(10) 0.34348(8) 0.0364(3) Uani 1 1 d . . . . .
H5D H 0.7540 0.1888 0.3257 0.044 Uiso 1 1 calc R U . . .
C6D C 0.84468(7) 0.23123(9) 0.31565(6) 0.0294(3) Uani 1 1 d . . . . .
H6D H 0.8443 0.2130 0.2784 0.035 Uiso 1 1 calc R U . . .
N1E N 0.54991(6) 0.78283(7) 0.31375(6) 0.0309(3) Uani 1 1 d . . . . .
C1E C 0.58850(7) 0.70607(9) 0.33192(7) 0.0289(3) Uani 1 1 d . . . . .
H1E1 H 0.5709 0.6836 0.3650 0.035 Uiso 1 1 calc R U . . .
H1E2 H 0.5804 0.6647 0.3020 0.035 Uiso 1 1 calc R U . . .
C2E C 0.66186(7) 0.71599(9) 0.34578(7) 0.0295(3) Uani 1 1 d . . . . .
H2E1 H 0.6717 0.7594 0.3741 0.035 Uiso 1 1 calc R U . . .
H2E2 H 0.6818 0.7317 0.3122 0.035 Uiso 1 1 calc R U . . .
C3E C 0.68940(7) 0.63352(9) 0.36802(6) 0.0297(3) Uani 1 1 d . . . . .
H3E1 H 0.6732 0.6222 0.4041 0.036 Uiso 1 1 calc R U . . .
H3E2 H 0.6729 0.5895 0.3419 0.036 Uiso 1 1 calc R U . . .
C4E C 0.76340(8) 0.63107(11) 0.37581(8) 0.0390(4) Uani 1 1 d . . . . .
H4E1 H 0.7798 0.6423 0.3403 0.059 Uiso 1 1 calc R U . . .
H4E2 H 0.7782 0.5766 0.3891 0.059 Uiso 1 1 calc R U . . .
H4E3 H 0.7801 0.6727 0.4030 0.059 Uiso 1 1 calc R U . . .
C5E C 0.57384(7) 0.82015(9) 0.26229(7) 0.0319(3) Uani 1 1 d . . . . .
H5E1 H 0.5457 0.8677 0.2505 0.038 Uiso 1 1 calc R U . . .
H5E2 H 0.6187 0.8412 0.2726 0.038 Uiso 1 1 calc R U . . .
C6E C 0.57473(8) 0.76309(10) 0.21320(7) 0.0352(3) Uani 1 1 d . . . . .
H6E1 H 0.5329 0.7326 0.2072 0.042 Uiso 1 1 calc R U . . .
H6E2 H 0.6105 0.7227 0.2213 0.042 Uiso 1 1 calc R U . . .
C7E C 0.58459(8) 0.81032(10) 0.16064(7) 0.0374(4) Uani 1 1 d . . . . .
H7E1 H 0.5457 0.8448 0.1495 0.045 Uiso 1 1 calc R U . . .
H7E2 H 0.6228 0.8471 0.1683 0.045 Uiso 1 1 calc R U . . .
C8E C 0.59541(9) 0.75268(11) 0.11332(8) 0.0420(4) Uani 1 1 d . . . . .
H8E1 H 0.6378 0.7253 0.1216 0.063 Uiso 1 1 calc R U . . .
H8E2 H 0.5948 0.7842 0.0789 0.063 Uiso 1 1 calc R U . . .
H8E3 H 0.5606 0.7114 0.1090 0.063 Uiso 1 1 calc R U . . .
C9E C 0.47904(7) 0.75580(10) 0.30149(8) 0.0358(3) Uani 1 1 d . . . . .
H9E1 H 0.4757 0.7167 0.2701 0.043 Uiso 1 1 calc R U . . .
H9E2 H 0.4670 0.7257 0.3342 0.043 Uiso 1 1 calc R U . . .
C10E C 0.42935(7) 0.82390(10) 0.28746(8) 0.0373(4) Uani 1 1 d . . . . .
H10A H 0.4230 0.8546 0.3216 0.045 Uiso 1 1 calc R U . . .
H10B H 0.4460 0.8627 0.2610 0.045 Uiso 1 1 calc R U . . .
C11E C 0.36440(8) 0.78874(11) 0.26200(9) 0.0446(4) Uani 1 1 d . . . . .
H11A H 0.3520 0.7425 0.2851 0.053 Uiso 1 1 calc R U . . .
H11B H 0.3691 0.7670 0.2246 0.053 Uiso 1 1 calc R U . . .
C12E C 0.31061(8) 0.85304(12) 0.25746(9) 0.0446(4) Uani 1 1 d . . . . .
H12A H 0.3032 0.8712 0.2947 0.067 Uiso 1 1 calc R U . . .
H12B H 0.2702 0.8293 0.2386 0.067 Uiso 1 1 calc R U . . .
H12C H 0.3237 0.9001 0.2362 0.067 Uiso 1 1 calc R U . . .
C13E C 0.55770(8) 0.84794(10) 0.35870(8) 0.0396(4) Uani 1 1 d . U . . .
H13A H 0.6042 0.8646 0.3646 0.047 Uiso 1 1 calc R U . . .
H13B H 0.5320 0.8967 0.3450 0.047 Uiso 1 1 calc R U . . .
C14E C 0.53700(16) 0.82340(15) 0.41422(11) 0.0764(7) Uani 1 1 d D U . . .
H14A H 0.5482 0.7649 0.4211 0.092 Uiso 1 1 calc R U . A 1
H14B H 0.4889 0.8286 0.4122 0.092 Uiso 1 1 calc R U . A 1
C15E C 0.5700(3) 0.8767(2) 0.46584(16) 0.0705(12) Uani 0.549(5) 1 d D U P B 1
H15A H 0.5671 0.8467 0.5009 0.085 Uiso 0.549(5) 1 calc R U P B 1
H15B H 0.6167 0.8863 0.4622 0.085 Uiso 0.549(5) 1 calc R U P B 1
C16E C 0.5339(3) 0.9586(3) 0.4665(2) 0.0746(15) Uani 0.549(5) 1 d D U P B 1
H16A H 0.5337 0.9857 0.4304 0.112 Uiso 0.549(5) 1 calc R U P B 1
H16B H 0.5560 0.9938 0.4957 0.112 Uiso 0.549(5) 1 calc R U P B 1
H16C H 0.4888 0.9488 0.4738 0.112 Uiso 0.549(5) 1 calc R U P B 1
C17E C 0.5511(3) 0.9014(3) 0.4477(2) 0.0684(15) Uani 0.451(5) 1 d D U P B 2
H17A H 0.5987 0.9113 0.4545 0.082 Uiso 0.451(5) 1 calc R U P B 2
H17B H 0.5301 0.9491 0.4276 0.082 Uiso 0.451(5) 1 calc R U P B 2
C18E C 0.5235(5) 0.8890(5) 0.5020(3) 0.115(3) Uani 0.451(5) 1 d D U P B 2
H18A H 0.4757 0.8864 0.4951 0.173 Uiso 0.451(5) 1 calc R U P B 2
H18B H 0.5365 0.9350 0.5269 0.173 Uiso 0.451(5) 1 calc R U P B 2
H18C H 0.5404 0.8376 0.5191 0.173 Uiso 0.451(5) 1 calc R U P B 2
N1F N 0.07414(5) 0.55620(7) 0.32720(5) 0.0226(2) Uani 1 1 d . . . . .
C1F C 0.00193(6) 0.57707(8) 0.31987(6) 0.0251(3) Uani 1 1 d . . . . .
H1F1 H -0.0068 0.6147 0.2878 0.030 Uiso 1 1 calc R U . . .
H1F2 H -0.0081 0.6073 0.3532 0.030 Uiso 1 1 calc R U . . .
C2F C -0.04455(7) 0.50468(9) 0.31076(6) 0.0270(3) Uani 1 1 d . . . . .
H2F1 H -0.0449 0.4737 0.3458 0.032 Uiso 1 1 calc R U . . .
H2F2 H -0.0299 0.4672 0.2826 0.032 Uiso 1 1 calc R U . . .
C3F C -0.11300(7) 0.53626(10) 0.29110(8) 0.0366(3) Uani 1 1 d . . . . .
H3F1 H -0.1242 0.5805 0.3163 0.044 Uiso 1 1 calc R U . . .
H3F2 H -0.1135 0.5601 0.2535 0.044 Uiso 1 1 calc R U . . .
C4F C -0.16450(8) 0.46900(11) 0.28944(8) 0.0408(4) Uani 1 1 d . . . . .
H4F1 H -0.1532 0.4245 0.2652 0.061 Uiso 1 1 calc R U . . .
H4F2 H -0.2072 0.4916 0.2751 0.061 Uiso 1 1 calc R U . . .
H4F3 H -0.1662 0.4476 0.3270 0.061 Uiso 1 1 calc R U . . .
C5F C 0.09403(7) 0.51456(8) 0.27537(6) 0.0243(3) Uani 1 1 d . . . . .
H5F1 H 0.1423 0.5156 0.2776 0.029 Uiso 1 1 calc R U . . .
H5F2 H 0.0805 0.4563 0.2758 0.029 Uiso 1 1 calc R U . . .
C6F C 0.06620(7) 0.55177(9) 0.22017(6) 0.0257(3) Uani 1 1 d . . . . .
H6F1 H 0.0710 0.6122 0.2218 0.031 Uiso 1 1 calc R U . . .
H6F2 H 0.0191 0.5387 0.2126 0.031 Uiso 1 1 calc R U . . .
C7F C 0.10216(7) 0.51762(9) 0.17355(6) 0.0292(3) Uani 1 1 d . . . . .
H7F1 H 0.1483 0.5360 0.1793 0.035 Uiso 1 1 calc R U . . .
H7F2 H 0.1018 0.4569 0.1752 0.035 Uiso 1 1 calc R U . . .
C8F C 0.07154(9) 0.54513(11) 0.11654(6) 0.0384(4) Uani 1 1 d . . . . .
H8F1 H 0.0265 0.5248 0.1099 0.058 Uiso 1 1 calc R U . . .
H8F2 H 0.0969 0.5231 0.0882 0.058 Uiso 1 1 calc R U . . .
H8F3 H 0.0715 0.6052 0.1148 0.058 Uiso 1 1 calc R U . . .
C9F C 0.09102(7) 0.49628(8) 0.37453(6) 0.0251(3) Uani 1 1 d . . . . .
H9F1 H 0.1369 0.4786 0.3742 0.030 Uiso 1 1 calc R U . . .
H9F2 H 0.0631 0.4470 0.3674 0.030 Uiso 1 1 calc R U . . .
C10F C 0.08325(8) 0.52796(9) 0.43225(6) 0.0297(3) Uani 1 1 d . . . . .
H10C H 0.0385 0.5497 0.4330 0.036 Uiso 1 1 calc R U . . .
H10D H 0.1146 0.5731 0.4422 0.036 Uiso 1 1 calc R U . . .
C11F C 0.09582(8) 0.45780(10) 0.47403(6) 0.0352(3) Uani 1 1 d . . . . .
H11C H 0.0613 0.4158 0.4662 0.042 Uiso 1 1 calc R U . . .
H11D H 0.1382 0.4317 0.4694 0.042 Uiso 1 1 calc R U . . .
C12F C 0.09692(9) 0.48688(12) 0.53355(7) 0.0414(4) Uani 1 1 d . . . . .
H12D H 0.1349 0.5224 0.5432 0.062 Uiso 1 1 calc R U . . .
H12E H 0.0997 0.4393 0.5584 0.062 Uiso 1 1 calc R U . . .
H12F H 0.0569 0.5177 0.5374 0.062 Uiso 1 1 calc R U . . .
C13F C 0.10967(7) 0.63778(8) 0.33826(6) 0.0253(3) Uani 1 1 d . . . . .
H13C H 0.1016 0.6719 0.3044 0.030 Uiso 1 1 calc R U . . .
H13D H 0.0900 0.6667 0.3681 0.030 Uiso 1 1 calc R U . . .
C14F C 0.18288(7) 0.63276(9) 0.35482(7) 0.0305(3) Uani 1 1 d . . . . .
H14C H 0.1921 0.6003 0.3893 0.037 Uiso 1 1 calc R U . . .
H14D H 0.2037 0.6049 0.3253 0.037 Uiso 1 1 calc R U . . .
C15F C 0.21090(8) 0.71843(11) 0.36394(8) 0.0413(4) Uani 1 1 d . . . . .
H15C H 0.2063 0.7480 0.3281 0.050 Uiso 1 1 calc R U . . .
H15D H 0.1852 0.7486 0.3894 0.050 Uiso 1 1 calc R U . . .
C16F C 0.28205(9) 0.71863(13) 0.38795(9) 0.0491(4) Uani 1 1 d . . . . .
H16D H 0.2867 0.6918 0.4243 0.074 Uiso 1 1 calc R U . . .
H16E H 0.2977 0.7754 0.3920 0.074 Uiso 1 1 calc R U . . .
H16F H 0.3078 0.6888 0.3630 0.074 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A O1A 1.2133(18) . ?
C1A C4A 1.4789(18) . ?
C1A C2A 1.5158(19) . ?
C2A O2A 1.2164(18) . ?
C2A C3A 1.4771(19) . ?
C3A N3A 1.3344(17) . ?
C3A C4A 1.4132(18) . ?
N3A C30A 1.4254(16) . ?
N3A H3A 0.8800 . ?
C30A C31A 1.3690(19) . ?
C30A C39A 1.4278(19) . ?
C31A C32A 1.4108(19) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.365(2) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.415(2) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.420(2) . ?
C34A C39A 1.4247(18) . ?
C35A C36A 1.364(2) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.409(2) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.367(2) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.419(2) . ?
C38A H38A 0.9500 . ?
C4A N4A 1.3409(17) . ?
N4A C40A 1.4220(16) . ?
N4A H4A 0.8800 . ?
C40A C41A 1.3770(19) . ?
C40A C49A 1.4296(19) . ?
C41A C42A 1.4108(19) . ?
C41A H41A 0.9500 . ?
C42A C43A 1.368(2) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.415(2) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.417(2) . ?
C44A C49A 1.4279(18) . ?
C45A C46A 1.364(2) . ?
C45A H45A 0.9500 . ?
C46A C47A 1.412(2) . ?
C46A H46A 0.9500 . ?
C47A C48A 1.370(2) . ?
C47A H47A 0.9500 . ?
C48A C49A 1.4179(19) . ?
C48A H48A 0.9500 . ?
C1B O1B 1.2156(18) . ?
C1B C4B 1.4826(18) . ?
C1B C2B 1.5118(18) . ?
C2B O2B 1.2152(17) . ?
C2B C3B 1.4780(18) . ?
C3B N3B 1.3399(17) . ?
C3B C4B 1.4113(18) . ?
N3B C30B 1.4225(16) . ?
N3B H3B 0.8800 . ?
C30B C31B 1.375(2) . ?
C30B C39B 1.4282(19) . ?
C31B C32B 1.411(2) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.363(2) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.416(2) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.421(2) . ?
C34B C39B 1.4272(18) . ?
C35B C36B 1.363(2) . ?
C35B H35B 0.9500 . ?
C36B C37B 1.410(2) . ?
C36B H36B 0.9500 . ?
C37B C38B 1.370(2) . ?
C37B H37B 0.9500 . ?
C38B C39B 1.416(2) . ?
C38B H38B 0.9500 . ?
C4B N4B 1.3332(17) . ?
N4B C40B 1.4208(16) . ?
N4B H4B 0.8800 . ?
C40B C41B 1.3727(19) . ?
C40B C49B 1.4234(19) . ?
C41B C42B 1.4113(19) . ?
C41B H41B 0.9500 . ?
C42B C43B 1.364(2) . ?
C42B H42B 0.9500 . ?
C43B C44B 1.418(2) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.416(2) . ?
C44B C49B 1.4254(18) . ?
C45B C46B 1.363(2) . ?
C45B H45B 0.9500 . ?
C46B C47B 1.409(2) . ?
C46B H46B 0.9500 . ?
C47B C48B 1.369(2) . ?
C47B H47B 0.9500 . ?
C48B C49B 1.4198(19) . ?
C48B H48B 0.9500 . ?
C1C C2C 1.390(2) . ?
C1C C6C 1.391(2) . ?
C1C C11C 1.5119(18) . ?
C11C O1C 1.2522(17) . ?
C11C O2C 1.2567(17) . ?
C2C C3C 1.385(2) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.381(3) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.384(3) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.391(2) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C1D C2D 1.389(2) . ?
C1D C6D 1.395(2) . ?
C1D C11D 1.5150(18) . ?
C11D O2D 1.2562(17) . ?
C11D O1D 1.2584(17) . ?
C2D C3D 1.390(2) . ?
C2D H2D 0.9500 . ?
C3D C4D 1.385(3) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.382(3) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.387(2) . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
N1E C13E 1.516(2) . ?
N1E C1E 1.5188(18) . ?
N1E C9E 1.5209(18) . ?
N1E C5E 1.523(2) . ?
C1E C2E 1.5180(19) . ?
C1E H1E1 0.9900 . ?
C1E H1E2 0.9900 . ?
C2E C3E 1.531(2) . ?
C2E H2E1 0.9900 . ?
C2E H2E2 0.9900 . ?
C3E C4E 1.515(2) . ?
C3E H3E1 0.9900 . ?
C3E H3E2 0.9900 . ?
C4E H4E1 0.9800 . ?
C4E H4E2 0.9800 . ?
C4E H4E3 0.9800 . ?
C5E C6E 1.513(2) . ?
C5E H5E1 0.9900 . ?
C5E H5E2 0.9900 . ?
C6E C7E 1.524(2) . ?
C6E H6E1 0.9900 . ?
C6E H6E2 0.9900 . ?
C7E C8E 1.521(3) . ?
C7E H7E1 0.9900 . ?
C7E H7E2 0.9900 . ?
C8E H8E1 0.9800 . ?
C8E H8E2 0.9800 . ?
C8E H8E3 0.9800 . ?
C9E C10E 1.521(2) . ?
C9E H9E1 0.9900 . ?
C9E H9E2 0.9900 . ?
C10E C11E 1.518(2) . ?
C10E H10A 0.9900 . ?
C10E H10B 0.9900 . ?
C11E C12E 1.520(2) . ?
C11E H11A 0.9900 . ?
C11E H11B 0.9900 . ?
C12E H12A 0.9800 . ?
C12E H12B 0.9800 . ?
C12E H12C 0.9800 . ?
C13E C14E 1.515(3) . ?
C13E H13A 0.9900 . ?
C13E H13B 0.9900 . ?
C14E C17E 1.518(4) . ?
C14E C15E 1.607(4) . ?
C14E H14A 0.9900 . ?
C14E H14B 0.9900 . ?
C15E C16E 1.529(4) . ?
C15E H15A 0.9900 . ?
C15E H15B 0.9900 . ?
C16E H16A 0.9800 . ?
C16E H16B 0.9800 . ?
C16E H16C 0.9800 . ?
C17E C18E 1.509(5) . ?
C17E H17A 0.9900 . ?
C17E H17B 0.9900 . ?
C18E H18A 0.9800 . ?
C18E H18B 0.9800 . ?
C18E H18C 0.9800 . ?
N1F C9F 1.5159(17) . ?
N1F C1F 1.5165(16) . ?
N1F C13F 1.5256(17) . ?
N1F C5F 1.5281(17) . ?
C1F C2F 1.5188(19) . ?
C1F H1F1 0.9900 . ?
C1F H1F2 0.9900 . ?
C2F C3F 1.5240(19) . ?
C2F H2F1 0.9900 . ?
C2F H2F2 0.9900 . ?
C3F C4F 1.523(2) . ?
C3F H3F1 0.9900 . ?
C3F H3F2 0.9900 . ?
C4F H4F1 0.9800 . ?
C4F H4F2 0.9800 . ?
C4F H4F3 0.9800 . ?
C5F C6F 1.5194(19) . ?
C5F H5F1 0.9900 . ?
C5F H5F2 0.9900 . ?
C6F C7F 1.5298(19) . ?
C6F H6F1 0.9900 . ?
C6F H6F2 0.9900 . ?
C7F C8F 1.519(2) . ?
C7F H7F1 0.9900 . ?
C7F H7F2 0.9900 . ?
C8F H8F1 0.9800 . ?
C8F H8F2 0.9800 . ?
C8F H8F3 0.9800 . ?
C9F C10F 1.5195(19) . ?
C9F H9F1 0.9900 . ?
C9F H9F2 0.9900 . ?
C10F C11F 1.529(2) . ?
C10F H10C 0.9900 . ?
C10F H10D 0.9900 . ?
C11F C12F 1.518(2) . ?
C11F H11C 0.9900 . ?
C11F H11D 0.9900 . ?
C12F H12D 0.9800 . ?
C12F H12E 0.9800 . ?
C12F H12F 0.9800 . ?
C13F C14F 1.5169(19) . ?
C13F H13C 0.9900 . ?
C13F H13D 0.9900 . ?
C14F C15F 1.516(2) . ?
C14F H14C 0.9900 . ?
C14F H14D 0.9900 . ?
C15F C16F 1.512(2) . ?
C15F H15C 0.9900 . ?
C15F H15D 0.9900 . ?
C16F H16D 0.9800 . ?
C16F H16E 0.9800 . ?
C16F H16F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A C1A C4A 136.66(13) . . ?
O1A C1A C2A 135.55(13) . . ?
C4A C1A C2A 87.80(10) . . ?
O2A C2A C3A 136.24(14) . . ?
O2A C2A C1A 135.57(14) . . ?
C3A C2A C1A 88.18(11) . . ?
N3A C3A C4A 132.90(12) . . ?
N3A C3A C2A 135.22(12) . . ?
C4A C3A C2A 91.83(11) . . ?
C3A N3A C30A 122.78(11) . . ?
C3A N3A H3A 118.6 . . ?
C30A N3A H3A 118.6 . . ?
C31A C30A N3A 121.07(12) . . ?
C31A C30A C39A 120.87(12) . . ?
N3A C30A C39A 118.05(12) . . ?
C30A C31A C32A 120.28(13) . . ?
C30A C31A H31A 119.9 . . ?
C32A C31A H31A 119.9 . . ?
C33A C32A C31A 120.52(13) . . ?
C33A C32A H32A 119.7 . . ?
C31A C32A H32A 119.7 . . ?
C32A C33A C34A 120.70(13) . . ?
C32A C33A H33A 119.7 . . ?
C34A C33A H33A 119.7 . . ?
C33A C34A C35A 121.66(13) . . ?
C33A C34A C39A 119.44(13) . . ?
C35A C34A C39A 118.87(13) . . ?
C36A C35A C34A 121.10(14) . . ?
C36A C35A H35A 119.5 . . ?
C34A C35A H35A 119.5 . . ?
C35A C36A C37A 119.88(15) . . ?
C35A C36A H36A 120.1 . . ?
C37A C36A H36A 120.1 . . ?
C38A C37A C36A 120.85(15) . . ?
C38A C37A H37A 119.6 . . ?
C36A C37A H37A 119.6 . . ?
C37A C38A C39A 120.69(14) . . ?
C37A C38A H38A 119.7 . . ?
C39A C38A H38A 119.7 . . ?
C38A C39A C34A 118.59(13) . . ?
C38A C39A C30A 123.24(12) . . ?
C34A C39A C30A 118.15(12) . . ?
N4A C4A C3A 132.51(12) . . ?
N4A C4A C1A 135.32(12) . . ?
C3A C4A C1A 92.09(11) . . ?
C4A N4A C40A 123.07(11) . . ?
C4A N4A H4A 118.5 . . ?
C40A N4A H4A 118.5 . . ?
C41A C40A N4A 121.11(12) . . ?
C41A C40A C49A 120.28(12) . . ?
N4A C40A C49A 118.53(12) . . ?
C40A C41A C42A 120.56(13) . . ?
C40A C41A H41A 119.7 . . ?
C42A C41A H41A 119.7 . . ?
C43A C42A C41A 120.74(13) . . ?
C43A C42A H42A 119.6 . . ?
C41A C42A H42A 119.6 . . ?
C42A C43A C44A 120.26(13) . . ?
C42A C43A H43A 119.9 . . ?
C44A C43A H43A 119.9 . . ?
C43A C44A C45A 121.21(13) . . ?
C43A C44A C49A 119.81(13) . . ?
C45A C44A C49A 118.98(13) . . ?
C46A C45A C44A 120.89(13) . . ?
C46A C45A H45A 119.6 . . ?
C44A C45A H45A 119.6 . . ?
C45A C46A C47A 120.34(14) . . ?
C45A C46A H46A 119.8 . . ?
C47A C46A H46A 119.8 . . ?
C48A C47A C46A 120.34(14) . . ?
C48A C47A H47A 119.8 . . ?
C46A C47A H47A 119.8 . . ?
C47A C48A C49A 120.83(13) . . ?
C47A C48A H48A 119.6 . . ?
C49A C48A H48A 119.6 . . ?
C48A C49A C44A 118.61(12) . . ?
C48A C49A C40A 123.05(12) . . ?
C44A C49A C40A 118.35(12) . . ?
O1B C1B C4B 137.14(13) . . ?
O1B C1B C2B 134.88(13) . . ?
C4B C1B C2B 87.97(10) . . ?
O2B C2B C3B 136.88(13) . . ?
O2B C2B C1B 135.00(13) . . ?
C3B C2B C1B 88.10(10) . . ?
N3B C3B C4B 132.01(12) . . ?
N3B C3B C2B 135.82(12) . . ?
C4B C3B C2B 92.05(11) . . ?
C3B N3B C30B 122.54(11) . . ?
C3B N3B H3B 118.7 . . ?
C30B N3B H3B 118.7 . . ?
C31B C30B N3B 120.83(12) . . ?
C31B C30B C39B 120.68(12) . . ?
N3B C30B C39B 118.49(12) . . ?
C30B C31B C32B 120.39(13) . . ?
C30B C31B H31B 119.8 . . ?
C32B C31B H31B 119.8 . . ?
C33B C32B C31B 120.59(14) . . ?
C33B C32B H32B 119.7 . . ?
C31B C32B H32B 119.7 . . ?
C32B C33B C34B 120.57(13) . . ?
C32B C33B H33B 119.7 . . ?
C34B C33B H33B 119.7 . . ?
C33B C34B C35B 121.52(13) . . ?
C33B C34B C39B 119.72(13) . . ?
C35B C34B C39B 118.73(13) . . ?
C36B C35B C34B 121.03(14) . . ?
C36B C35B H35B 119.5 . . ?
C34B C35B H35B 119.5 . . ?
C35B C36B C37B 120.32(14) . . ?
C35B C36B H36B 119.8 . . ?
C37B C36B H36B 119.8 . . ?
C38B C37B C36B 120.33(14) . . ?
C38B C37B H37B 119.8 . . ?
C36B C37B H37B 119.8 . . ?
C37B C38B C39B 120.95(13) . . ?
C37B C38B H38B 119.5 . . ?
C39B C38B H38B 119.5 . . ?
C38B C39B C34B 118.65(13) . . ?
C38B C39B C30B 123.33(12) . . ?
C34B C39B C30B 118.02(13) . . ?
N4B C4B C3B 131.21(12) . . ?
N4B C4B C1B 136.98(12) . . ?
C3B C4B C1B 91.81(11) . . ?
C4B N4B C40B 124.48(11) . . ?
C4B N4B H4B 117.8 . . ?
C40B N4B H4B 117.8 . . ?
C41B C40B N4B 121.33(12) . . ?
C41B C40B C49B 121.01(12) . . ?
N4B C40B C49B 117.65(12) . . ?
C40B C41B C42B 120.10(13) . . ?
C40B C41B H41B 119.9 . . ?
C42B C41B H41B 119.9 . . ?
C43B C42B C41B 120.58(13) . . ?
C43B C42B H42B 119.7 . . ?
C41B C42B H42B 119.7 . . ?
C42B C43B C44B 120.71(13) . . ?
C42B C43B H43B 119.6 . . ?
C44B C43B H43B 119.6 . . ?
C45B C44B C43B 121.69(13) . . ?
C45B C44B C49B 118.97(13) . . ?
C43B C44B C49B 119.34(13) . . ?
C46B C45B C44B 121.07(13) . . ?
C46B C45B H45B 119.5 . . ?
C44B C45B H45B 119.5 . . ?
C45B C46B C47B 120.10(14) . . ?
C45B C46B H46B 119.9 . . ?
C47B C46B H46B 119.9 . . ?
C48B C47B C46B 120.58(14) . . ?
C48B C47B H47B 119.7 . . ?
C46B C47B H47B 119.7 . . ?
C47B C48B C49B 120.75(13) . . ?
C47B C48B H48B 119.6 . . ?
C49B C48B H48B 119.6 . . ?
C48B C49B C40B 123.19(12) . . ?
C48B C49B C44B 118.52(12) . . ?
C40B C49B C44B 118.25(12) . . ?
C2C C1C C6C 119.21(13) . . ?
C2C C1C C11C 119.98(13) . . ?
C6C C1C C11C 120.76(13) . . ?
O1C C11C O2C 125.04(13) . . ?
O1C C11C C1C 117.87(12) . . ?
O2C C11C C1C 117.09(12) . . ?
C3C C2C C1C 120.43(15) . . ?
C3C C2C H2C 119.8 . . ?
C1C C2C H2C 119.8 . . ?
C4C C3C C2C 120.19(16) . . ?
C4C C3C H3C 119.9 . . ?
C2C C3C H3C 119.9 . . ?
C3C C4C C5C 119.89(15) . . ?
C3C C4C H4C 120.1 . . ?
C5C C4C H4C 120.1 . . ?
C4C C5C C6C 120.12(15) . . ?
C4C C5C H5C 119.9 . . ?
C6C C5C H5C 119.9 . . ?
C1C C6C C5C 120.12(15) . . ?
C1C C6C H6C 119.9 . . ?
C5C C6C H6C 119.9 . . ?
C2D C1D C6D 119.02(13) . . ?
C2D C1D C11D 120.05(13) . . ?
C6D C1D C11D 120.92(13) . . ?
O2D C11D O1D 124.93(13) . . ?
O2D C11D C1D 117.30(12) . . ?
O1D C11D C1D 117.76(12) . . ?
C1D C2D C3D 120.33(15) . . ?
C1D C2D H2D 119.8 . . ?
C3D C2D H2D 119.8 . . ?
C4D C3D C2D 120.21(15) . . ?
C4D C3D H3D 119.9 . . ?
C2D C3D H3D 119.9 . . ?
C5D C4D C3D 119.85(14) . . ?
C5D C4D H4D 120.1 . . ?
C3D C4D H4D 120.1 . . ?
C4D C5D C6D 120.11(15) . . ?
C4D C5D H5D 119.9 . . ?
C6D C5D H5D 119.9 . . ?
C5D C6D C1D 120.46(15) . . ?
C5D C6D H6D 119.8 . . ?
C1D C6D H6D 119.8 . . ?
C13E N1E C1E 111.10(12) . . ?
C13E N1E C9E 111.10(12) . . ?
C1E N1E C9E 106.03(11) . . ?
C13E N1E C5E 107.12(12) . . ?
C1E N1E C5E 110.92(11) . . ?
C9E N1E C5E 110.64(12) . . ?
C2E C1E N1E 116.75(12) . . ?
C2E C1E H1E1 108.1 . . ?
N1E C1E H1E1 108.1 . . ?
C2E C1E H1E2 108.1 . . ?
N1E C1E H1E2 108.1 . . ?
H1E1 C1E H1E2 107.3 . . ?
C1E C2E C3E 107.60(12) . . ?
C1E C2E H2E1 110.2 . . ?
C3E C2E H2E1 110.2 . . ?
C1E C2E H2E2 110.2 . . ?
C3E C2E H2E2 110.2 . . ?
H2E1 C2E H2E2 108.5 . . ?
C4E C3E C2E 113.11(13) . . ?
C4E C3E H3E1 109.0 . . ?
C2E C3E H3E1 109.0 . . ?
C4E C3E H3E2 109.0 . . ?
C2E C3E H3E2 109.0 . . ?
H3E1 C3E H3E2 107.8 . . ?
C3E C4E H4E1 109.5 . . ?
C3E C4E H4E2 109.5 . . ?
H4E1 C4E H4E2 109.5 . . ?
C3E C4E H4E3 109.5 . . ?
H4E1 C4E H4E3 109.5 . . ?
H4E2 C4E H4E3 109.5 . . ?
C6E C5E N1E 115.88(12) . . ?
C6E C5E H5E1 108.3 . . ?
N1E C5E H5E1 108.3 . . ?
C6E C5E H5E2 108.3 . . ?
N1E C5E H5E2 108.3 . . ?
H5E1 C5E H5E2 107.4 . . ?
C5E C6E C7E 111.39(13) . . ?
C5E C6E H6E1 109.3 . . ?
C7E C6E H6E1 109.3 . . ?
C5E C6E H6E2 109.3 . . ?
C7E C6E H6E2 109.3 . . ?
H6E1 C6E H6E2 108.0 . . ?
C8E C7E C6E 111.54(14) . . ?
C8E C7E H7E1 109.3 . . ?
C6E C7E H7E1 109.3 . . ?
C8E C7E H7E2 109.3 . . ?
C6E C7E H7E2 109.3 . . ?
H7E1 C7E H7E2 108.0 . . ?
C7E C8E H8E1 109.5 . . ?
C7E C8E H8E2 109.5 . . ?
H8E1 C8E H8E2 109.5 . . ?
C7E C8E H8E3 109.5 . . ?
H8E1 C8E H8E3 109.5 . . ?
H8E2 C8E H8E3 109.5 . . ?
C10E C9E N1E 115.99(12) . . ?
C10E C9E H9E1 108.3 . . ?
N1E C9E H9E1 108.3 . . ?
C10E C9E H9E2 108.3 . . ?
N1E C9E H9E2 108.3 . . ?
H9E1 C9E H9E2 107.4 . . ?
C11E C10E C9E 110.71(14) . . ?
C11E C10E H10A 109.5 . . ?
C9E C10E H10A 109.5 . . ?
C11E C10E H10B 109.5 . . ?
C9E C10E H10B 109.5 . . ?
H10A C10E H10B 108.1 . . ?
C10E C11E C12E 111.71(14) . . ?
C10E C11E H11A 109.3 . . ?
C12E C11E H11A 109.3 . . ?
C10E C11E H11B 109.3 . . ?
C12E C11E H11B 109.3 . . ?
H11A C11E H11B 107.9 . . ?
C11E C12E H12A 109.5 . . ?
C11E C12E H12B 109.5 . . ?
H12A C12E H12B 109.5 . . ?
C11E C12E H12C 109.5 . . ?
H12A C12E H12C 109.5 . . ?
H12B C12E H12C 109.5 . . ?
C14E C13E N1E 116.02(15) . . ?
C14E C13E H13A 108.3 . . ?
N1E C13E H13A 108.3 . . ?
C14E C13E H13B 108.3 . . ?
N1E C13E H13B 108.3 . . ?
H13A C13E H13B 107.4 . . ?
C13E C14E C17E 101.5(3) . . ?
C13E C14E C15E 114.4(2) . . ?
C13E C14E H14A 108.7 . . ?
C15E C14E H14A 108.7 . . ?
C13E C14E H14B 108.7 . . ?
C15E C14E H14B 108.7 . . ?
H14A C14E H14B 107.6 . . ?
C16E C15E C14E 108.6(4) . . ?
C16E C15E H15A 110.0 . . ?
C14E C15E H15A 110.0 . . ?
C16E C15E H15B 110.0 . . ?
C14E C15E H15B 110.0 . . ?
H15A C15E H15B 108.4 . . ?
C15E C16E H16A 109.5 . . ?
C15E C16E H16B 109.5 . . ?
H16A C16E H16B 109.5 . . ?
C15E C16E H16C 109.5 . . ?
H16A C16E H16C 109.5 . . ?
H16B C16E H16C 109.5 . . ?
C18E C17E C14E 106.8(5) . . ?
C18E C17E H17A 110.4 . . ?
C14E C17E H17A 110.4 . . ?
C18E C17E H17B 110.4 . . ?
C14E C17E H17B 110.4 . . ?
H17A C17E H17B 108.6 . . ?
C17E C18E H18A 109.5 . . ?
C17E C18E H18B 109.5 . . ?
H18A C18E H18B 109.5 . . ?
C17E C18E H18C 109.5 . . ?
H18A C18E H18C 109.5 . . ?
H18B C18E H18C 109.5 . . ?
C9F N1F C1F 111.50(10) . . ?
C9F N1F C13F 111.43(10) . . ?
C1F N1F C13F 105.62(10) . . ?
C9F N1F C5F 106.17(10) . . ?
C1F N1F C5F 111.04(10) . . ?
C13F N1F C5F 111.16(10) . . ?
N1F C1F C2F 115.87(11) . . ?
N1F C1F H1F1 108.3 . . ?
C2F C1F H1F1 108.3 . . ?
N1F C1F H1F2 108.3 . . ?
C2F C1F H1F2 108.3 . . ?
H1F1 C1F H1F2 107.4 . . ?
C1F C2F C3F 109.14(12) . . ?
C1F C2F H2F1 109.9 . . ?
C3F C2F H2F1 109.9 . . ?
C1F C2F H2F2 109.9 . . ?
C3F C2F H2F2 109.9 . . ?
H2F1 C2F H2F2 108.3 . . ?
C4F C3F C2F 112.46(13) . . ?
C4F C3F H3F1 109.1 . . ?
C2F C3F H3F1 109.1 . . ?
C4F C3F H3F2 109.1 . . ?
C2F C3F H3F2 109.1 . . ?
H3F1 C3F H3F2 107.8 . . ?
C3F C4F H4F1 109.5 . . ?
C3F C4F H4F2 109.5 . . ?
H4F1 C4F H4F2 109.5 . . ?
C3F C4F H4F3 109.5 . . ?
H4F1 C4F H4F3 109.5 . . ?
H4F2 C4F H4F3 109.5 . . ?
C6F C5F N1F 116.05(11) . . ?
C6F C5F H5F1 108.3 . . ?
N1F C5F H5F1 108.3 . . ?
C6F C5F H5F2 108.3 . . ?
N1F C5F H5F2 108.3 . . ?
H5F1 C5F H5F2 107.4 . . ?
C5F C6F C7F 110.00(11) . . ?
C5F C6F H6F1 109.7 . . ?
C7F C6F H6F1 109.7 . . ?
C5F C6F H6F2 109.7 . . ?
C7F C6F H6F2 109.7 . . ?
H6F1 C6F H6F2 108.2 . . ?
C8F C7F C6F 112.43(12) . . ?
C8F C7F H7F1 109.1 . . ?
C6F C7F H7F1 109.1 . . ?
C8F C7F H7F2 109.1 . . ?
C6F C7F H7F2 109.1 . . ?
H7F1 C7F H7F2 107.8 . . ?
C7F C8F H8F1 109.5 . . ?
C7F C8F H8F2 109.5 . . ?
H8F1 C8F H8F2 109.5 . . ?
C7F C8F H8F3 109.5 . . ?
H8F1 C8F H8F3 109.5 . . ?
H8F2 C8F H8F3 109.5 . . ?
N1F C9F C10F 116.13(11) . . ?
N1F C9F H9F1 108.3 . . ?
C10F C9F H9F1 108.3 . . ?
N1F C9F H9F2 108.3 . . ?
C10F C9F H9F2 108.3 . . ?
H9F1 C9F H9F2 107.4 . . ?
C9F C10F C11F 109.25(12) . . ?
C9F C10F H10C 109.8 . . ?
C11F C10F H10C 109.8 . . ?
C9F C10F H10D 109.8 . . ?
C11F C10F H10D 109.8 . . ?
H10C C10F H10D 108.3 . . ?
C12F C11F C10F 112.35(14) . . ?
C12F C11F H11C 109.1 . . ?
C10F C11F H11C 109.1 . . ?
C12F C11F H11D 109.1 . . ?
C10F C11F H11D 109.1 . . ?
H11C C11F H11D 107.9 . . ?
C11F C12F H12D 109.5 . . ?
C11F C12F H12E 109.5 . . ?
H12D C12F H12E 109.5 . . ?
C11F C12F H12F 109.5 . . ?
H12D C12F H12F 109.5 . . ?
H12E C12F H12F 109.5 . . ?
C14F C13F N1F 116.19(11) . . ?
C14F C13F H13C 108.2 . . ?
N1F C13F H13C 108.2 . . ?
C14F C13F H13D 108.2 . . ?
N1F C13F H13D 108.2 . . ?
H13C C13F H13D 107.4 . . ?
C15F C14F C13F 109.80(13) . . ?
C15F C14F H14C 109.7 . . ?
C13F C14F H14C 109.7 . . ?
C15F C14F H14D 109.7 . . ?
C13F C14F H14D 109.7 . . ?
H14C C14F H14D 108.2 . . ?
C16F C15F C14F 113.15(15) . . ?
C16F C15F H15C 108.9 . . ?
C14F C15F H15C 108.9 . . ?
C16F C15F H15D 108.9 . . ?
C14F C15F H15D 108.9 . . ?
H15C C15F H15D 107.8 . . ?
C15F C16F H16D 109.5 . . ?
C15F C16F H16E 109.5 . . ?
H16D C16F H16E 109.5 . . ?
C15F C16F H16F 109.5 . . ?
H16D C16F H16F 109.5 . . ?
H16E C16F H16F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1A C1A C2A O2A 4.0(3) . . . . ?
C4A C1A C2A O2A -176.6(2) . . . . ?
O1A C1A C2A C3A -177.11(18) . . . . ?
C4A C1A C2A C3A 2.31(10) . . . . ?
O2A C2A C3A N3A -1.1(3) . . . . ?
C1A C2A C3A N3A 179.98(16) . . . . ?
O2A C2A C3A C4A 176.5(2) . . . . ?
C1A C2A C3A C4A -2.41(11) . . . . ?
C4A C3A N3A C30A 171.98(14) . . . . ?
C2A C3A N3A C30A -11.3(2) . . . . ?
C3A N3A C30A C31A -38.19(19) . . . . ?
C3A N3A C30A C39A 142.94(13) . . . . ?
N3A C30A C31A C32A -178.63(12) . . . . ?
C39A C30A C31A C32A 0.2(2) . . . . ?
C30A C31A C32A C33A 1.4(2) . . . . ?
C31A C32A C33A C34A -1.4(2) . . . . ?
C32A C33A C34A C35A -178.28(15) . . . . ?
C32A C33A C34A C39A -0.2(2) . . . . ?
C33A C34A C35A C36A 176.75(16) . . . . ?
C39A C34A C35A C36A -1.3(2) . . . . ?
C34A C35A C36A C37A 0.2(3) . . . . ?
C35A C36A C37A C38A 1.0(3) . . . . ?
C36A C37A C38A C39A -1.0(3) . . . . ?
C37A C38A C39A C34A -0.2(2) . . . . ?
C37A C38A C39A C30A -178.64(15) . . . . ?
C33A C34A C39A C38A -176.80(14) . . . . ?
C35A C34A C39A C38A 1.3(2) . . . . ?
C33A C34A C39A C30A 1.7(2) . . . . ?
C35A C34A C39A C30A 179.85(13) . . . . ?
C31A C30A C39A C38A 176.73(14) . . . . ?
N3A C30A C39A C38A -4.4(2) . . . . ?
C31A C30A C39A C34A -1.7(2) . . . . ?
N3A C30A C39A C34A 177.13(12) . . . . ?
N3A C3A C4A N4A -2.7(3) . . . . ?
C2A C3A C4A N4A 179.57(15) . . . . ?
N3A C3A C4A C1A -179.82(16) . . . . ?
C2A C3A C4A C1A 2.47(11) . . . . ?
O1A C1A C4A N4A 0.0(3) . . . . ?
C2A C1A C4A N4A -179.37(16) . . . . ?
O1A C1A C4A C3A 176.99(18) . . . . ?
C2A C1A C4A C3A -2.41(11) . . . . ?
C3A C4A N4A C40A 164.94(14) . . . . ?
C1A C4A N4A C40A -19.2(2) . . . . ?
C4A N4A C40A C41A -34.31(19) . . . . ?
C4A N4A C40A C49A 148.92(13) . . . . ?
N4A C40A C41A C42A -175.80(12) . . . . ?
C49A C40A C41A C42A 0.9(2) . . . . ?
C40A C41A C42A C43A 0.2(2) . . . . ?
C41A C42A C43A C44A -1.2(2) . . . . ?
C42A C43A C44A C45A -178.18(14) . . . . ?
C42A C43A C44A C49A 1.1(2) . . . . ?
C43A C44A C45A C46A -179.67(14) . . . . ?
C49A C44A C45A C46A 1.1(2) . . . . ?
C44A C45A C46A C47A -0.7(2) . . . . ?
C45A C46A C47A C48A -0.2(3) . . . . ?
C46A C47A C48A C49A 0.6(2) . . . . ?
C47A C48A C49A C44A -0.2(2) . . . . ?
C47A C48A C49A C40A 179.89(14) . . . . ?
C43A C44A C49A C48A -179.89(13) . . . . ?
C45A C44A C49A C48A -0.61(19) . . . . ?
C43A C44A C49A C40A 0.01(19) . . . . ?
C45A C44A C49A C40A 179.28(12) . . . . ?
C41A C40A C49A C48A 178.90(13) . . . . ?
N4A C40A C49A C48A -4.30(19) . . . . ?
C41A C40A C49A C44A -0.99(19) . . . . ?
N4A C40A C49A C44A 175.80(11) . . . . ?
O1B C1B C2B O2B -2.7(3) . . . . ?
C4B C1B C2B O2B 176.72(17) . . . . ?
O1B C1B C2B C3B 178.69(19) . . . . ?
C4B C1B C2B C3B -1.93(10) . . . . ?
O2B C2B C3B N3B -0.4(3) . . . . ?
C1B C2B C3B N3B 178.20(16) . . . . ?
O2B C2B C3B C4B -176.58(17) . . . . ?
C1B C2B C3B C4B 2.03(11) . . . . ?
C4B C3B N3B C30B -174.91(13) . . . . ?
C2B C3B N3B C30B 10.2(2) . . . . ?
C3B N3B C30B C31B 38.30(19) . . . . ?
C3B N3B C30B C39B -142.12(13) . . . . ?
N3B C30B C31B C32B -179.18(13) . . . . ?
C39B C30B C31B C32B 1.3(2) . . . . ?
C30B C31B C32B C33B -1.2(2) . . . . ?
C31B C32B C33B C34B 0.1(2) . . . . ?
C32B C33B C34B C35B 179.20(15) . . . . ?
C32B C33B C34B C39B 0.8(2) . . . . ?
C33B C34B C35B C36B -178.45(16) . . . . ?
C39B C34B C35B C36B -0.1(2) . . . . ?
C34B C35B C36B C37B 0.5(3) . . . . ?
C35B C36B C37B C38B -0.6(3) . . . . ?
C36B C37B C38B C39B 0.3(2) . . . . ?
C37B C38B C39B C34B 0.1(2) . . . . ?
C37B C38B C39B C30B 178.96(14) . . . . ?
C33B C34B C39B C38B 178.21(13) . . . . ?
C35B C34B C39B C38B -0.2(2) . . . . ?
C33B C34B C39B C30B -0.7(2) . . . . ?
C35B C34B C39B C30B -179.14(13) . . . . ?
C31B C30B C39B C38B -179.20(13) . . . . ?
N3B C30B C39B C38B 1.22(19) . . . . ?
C31B C30B C39B C34B -0.30(19) . . . . ?
N3B C30B C39B C34B -179.89(12) . . . . ?
N3B C3B C4B N4B 1.7(3) . . . . ?
C2B C3B C4B N4B 178.14(15) . . . . ?
N3B C3B C4B C1B -178.48(15) . . . . ?
C2B C3B C4B C1B -2.07(11) . . . . ?
O1B C1B C4B N4B 1.1(3) . . . . ?
C2B C1B C4B N4B -178.21(17) . . . . ?
O1B C1B C4B C3B -178.6(2) . . . . ?
C2B C1B C4B C3B 2.02(11) . . . . ?
C3B C4B N4B C40B -176.84(13) . . . . ?
C1B C4B N4B C40B 3.5(3) . . . . ?
C4B N4B C40B C41B 38.8(2) . . . . ?
C4B N4B C40B C49B -142.06(13) . . . . ?
N4B C40B C41B C42B 179.29(12) . . . . ?
C49B C40B C41B C42B 0.2(2) . . . . ?
C40B C41B C42B C43B -0.3(2) . . . . ?
C41B C42B C43B C44B 0.5(2) . . . . ?
C42B C43B C44B C45B 178.27(15) . . . . ?
C42B C43B C44B C49B -0.7(2) . . . . ?
C43B C44B C45B C46B -178.68(15) . . . . ?
C49B C44B C45B C46B 0.3(2) . . . . ?
C44B C45B C46B C47B 0.0(2) . . . . ?
C45B C46B C47B C48B -0.3(2) . . . . ?
C46B C47B C48B C49B 0.3(2) . . . . ?
C47B C48B C49B C40B 178.00(13) . . . . ?
C47B C48B C49B C44B 0.0(2) . . . . ?
C41B C40B C49B C48B -178.43(13) . . . . ?
N4B C40B C49B C48B 2.48(19) . . . . ?
C41B C40B C49B C44B -0.38(19) . . . . ?
N4B C40B C49B C44B -179.48(12) . . . . ?
C45B C44B C49B C48B -0.2(2) . . . . ?
C43B C44B C49B C48B 178.73(13) . . . . ?
C45B C44B C49B C40B -178.37(13) . . . . ?
C43B C44B C49B C40B 0.6(2) . . . . ?
C2C C1C C11C O1C 168.01(14) . . . . ?
C6C C1C C11C O1C -14.7(2) . . . . ?
C2C C1C C11C O2C -12.0(2) . . . . ?
C6C C1C C11C O2C 165.32(13) . . . . ?
C6C C1C C2C C3C -0.2(2) . . . . ?
C11C C1C C2C C3C 177.12(15) . . . . ?
C1C C2C C3C C4C -1.5(3) . . . . ?
C2C C3C C4C C5C 1.8(3) . . . . ?
C3C C4C C5C C6C -0.2(3) . . . . ?
C2C C1C C6C C5C 1.8(2) . . . . ?
C11C C1C C6C C5C -175.55(13) . . . . ?
C4C C5C C6C C1C -1.6(2) . . . . ?
C2D C1D C11D O2D 0.75(19) . . . . ?
C6D C1D C11D O2D -177.91(13) . . . . ?
C2D C1D C11D O1D -179.97(13) . . . . ?
C6D C1D C11D O1D 1.37(19) . . . . ?
C6D C1D C2D C3D 0.2(2) . . . . ?
C11D C1D C2D C3D -178.51(14) . . . . ?
C1D C2D C3D C4D 0.9(2) . . . . ?
C2D C3D C4D C5D -0.6(3) . . . . ?
C3D C4D C5D C6D -0.7(3) . . . . ?
C4D C5D C6D C1D 1.7(2) . . . . ?
C2D C1D C6D C5D -1.5(2) . . . . ?
C11D C1D C6D C5D 177.22(13) . . . . ?
C13E N1E C1E C2E -60.29(17) . . . . ?
C9E N1E C1E C2E 178.90(13) . . . . ?
C5E N1E C1E C2E 58.74(17) . . . . ?
N1E C1E C2E C3E 174.80(13) . . . . ?
C1E C2E C3E C4E 171.76(14) . . . . ?
C13E N1E C5E C6E 175.90(13) . . . . ?
C1E N1E C5E C6E 54.50(16) . . . . ?
C9E N1E C5E C6E -62.87(16) . . . . ?
N1E C5E C6E C7E 167.32(12) . . . . ?
C5E C6E C7E C8E 171.72(13) . . . . ?
C13E N1E C9E C10E 53.72(19) . . . . ?
C1E N1E C9E C10E 174.54(15) . . . . ?
C5E N1E C9E C10E -65.12(18) . . . . ?
N1E C9E C10E C11E 165.43(15) . . . . ?
C9E C10E C11E C12E 169.44(17) . . . . ?
C1E N1E C13E C14E -58.3(2) . . . . ?
C9E N1E C13E C14E 59.4(2) . . . . ?
C5E N1E C13E C14E -179.62(18) . . . . ?
N1E C13E C14E C17E -179.8(3) . . . . ?
N1E C13E C14E C15E 157.5(2) . . . . ?
C13E C14E C15E C16E 79.1(4) . . . . ?
C13E C14E C17E C18E 172.2(6) . . . . ?
C9F N1F C1F C2F -56.20(15) . . . . ?
C13F N1F C1F C2F -177.40(11) . . . . ?
C5F N1F C1F C2F 61.99(15) . . . . ?
N1F C1F C2F C3F -167.07(12) . . . . ?
C1F C2F C3F C4F -171.24(14) . . . . ?
C9F N1F C5F C6F 164.44(11) . . . . ?
C1F N1F C5F C6F 43.07(15) . . . . ?
C13F N1F C5F C6F -74.21(14) . . . . ?
N1F C5F C6F C7F 166.78(11) . . . . ?
C5F C6F C7F C8F 173.54(13) . . . . ?
C1F N1F C9F C10F -66.02(15) . . . . ?
C13F N1F C9F C10F 51.73(15) . . . . ?
C5F N1F C9F C10F 172.91(12) . . . . ?
N1F C9F C10F C11F 174.60(12) . . . . ?
C9F C10F C11F C12F 173.17(14) . . . . ?
C9F N1F C13F C14F 50.81(15) . . . . ?
C1F N1F C13F C14F 172.05(12) . . . . ?
C5F N1F C13F C14F -67.41(15) . . . . ?
N1F C13F C14F C15F 179.65(13) . . . . ?
C13F C14F C15F C16F 172.32(15) . . . . ?

_refine_diff_density_max         1.117
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.045

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 1944086'
loop_
_audit_author_name
_audit_author_address
'Maciej Kubicki'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2019-07-30 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H14 N4 O2, H2 O'
_chemical_formula_sum            'C22 H16 N4 O3'
_chemical_formula_weight         384.39

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

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

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

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

_cell_length_a                   12.60987(13)
_cell_length_b                   10.80108(11)
_cell_length_c                   13.03058(13)
_cell_angle_alpha                90
_cell_angle_beta                 102.3166(10)
_cell_angle_gamma                90
_cell_volume                     1733.92(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(1)
_cell_measurement_reflns_used    8549
_cell_measurement_theta_min      4.0790
_cell_measurement_theta_max      76.1010

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_F_000             800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.829
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.88088
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      130(1)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.5357
_diffrn_reflns_number            10165
_diffrn_reflns_av_unetI/netI     0.0112
_diffrn_reflns_av_R_equivalents  0.0126
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.430
_diffrn_reflns_theta_max         76.295
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3586
_reflns_number_gt                3371
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0525P)²+0.5520P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     .
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3586
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0982
_refine_ls_wR_factor_gt          0.0967
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.78455(9) 0.68541(11) 0.55355(9) 0.0260(2) Uani 1 1 d . . . . .
O1 O 0.80184(7) 0.71200(9) 0.64668(7) 0.0332(2) Uani 1 1 d . . . . .
C2 C 0.85647(9) 0.66812(12) 0.47636(10) 0.0291(3) Uani 1 1 d . . . . .
O2 O 0.95317(7) 0.68199(11) 0.48029(8) 0.0427(3) Uani 1 1 d . . . . .
C3 C 0.75870(9) 0.63220(11) 0.39741(9) 0.0243(2) Uani 1 1 d . . . . .
N3 N 0.73433(8) 0.59393(10) 0.29743(7) 0.0259(2) Uani 1 1 d . . . . .
H3 H 0.6632(14) 0.5991(15) 0.2621(12) 0.037(4) Uiso 1 1 d . . . . .
C30 C 0.80674(9) 0.54410(11) 0.23965(9) 0.0251(2) Uani 1 1 d . . . . .
C31 C 0.90939(9) 0.50361(12) 0.28505(9) 0.0279(3) Uani 1 1 d . . . . .
H31 H 0.9348(13) 0.5067(15) 0.3624(12) 0.036(4) Uiso 1 1 d . . . . .
C32 C 0.97796(10) 0.45597(12) 0.22201(10) 0.0305(3) Uani 1 1 d . . . . .
H32 H 1.0515(13) 0.4281(15) 0.2571(12) 0.038(4) Uiso 1 1 d . . . . .
C33 C 0.94400(10) 0.44727(12) 0.11565(10) 0.0301(3) Uani 1 1 d . . . . .
H33 H 0.9927(13) 0.4126(15) 0.0705(12) 0.039(4) Uiso 1 1 d . . . . .
C34 C 0.83791(9) 0.48598(11) 0.06673(9) 0.0268(3) Uani 1 1 d . . . . .
C35 C 0.79692(10) 0.47934(12) -0.04300(10) 0.0318(3) Uani 1 1 d . . . . .
H35 H 0.8454(14) 0.4432(16) -0.0893(13) 0.044(4) Uiso 1 1 d . . . . .
C36 C 0.69343(10) 0.51682(13) -0.08436(10) 0.0330(3) Uani 1 1 d . . . . .
H36 H 0.6623(13) 0.5130(16) -0.1613(13) 0.042(4) Uiso 1 1 d . . . . .
C37 C 0.62923(10) 0.56048(13) -0.01582(9) 0.0308(3) Uani 1 1 d . . . . .
H37 H 0.5537(12) 0.5874(14) -0.0434(11) 0.029(4) Uiso 1 1 d . . . . .
N38 N 0.66351(8) 0.56968(10) 0.08687(8) 0.0274(2) Uani 1 1 d . . . . .
C39 C 0.76742(9) 0.53342(11) 0.12883(9) 0.0249(2) Uani 1 1 d . . . . .
C4 C 0.69045(9) 0.65493(10) 0.46824(9) 0.0234(2) Uani 1 1 d . . . . .
N4 N 0.58222(7) 0.64651(9) 0.45314(7) 0.0232(2) Uani 1 1 d . . . . .
H4 H 0.5438(13) 0.6350(14) 0.3860(12) 0.034(4) Uiso 1 1 d . . . . .
C40 C 0.51698(9) 0.65932(10) 0.52751(9) 0.0233(2) Uani 1 1 d . . . . .
C41 C 0.55622(10) 0.67199(12) 0.63377(9) 0.0280(3) Uani 1 1 d . . . . .
H41 H 0.6324(13) 0.6743(15) 0.6617(12) 0.037(4) Uiso 1 1 d . . . . .
C42 C 0.48348(10) 0.68136(12) 0.70219(9) 0.0301(3) Uani 1 1 d . . . . .
H42 H 0.5113(13) 0.6913(15) 0.7765(12) 0.036(4) Uiso 1 1 d . . . . .
C43 C 0.37376(10) 0.67625(11) 0.66586(9) 0.0277(3) Uani 1 1 d . . . . .
H43 H 0.3251(13) 0.6828(15) 0.7144(12) 0.035(4) Uiso 1 1 d . . . . .
C44 C 0.33090(9) 0.66232(10) 0.55675(9) 0.0240(2) Uani 1 1 d . . . . .
C45 C 0.21833(9) 0.65406(11) 0.51293(10) 0.0270(3) Uani 1 1 d . . . . .
H45 H 0.1668(12) 0.6597(14) 0.5594(11) 0.030(4) Uiso 1 1 d . . . . .
C46 C 0.18380(9) 0.63915(12) 0.40690(10) 0.0290(3) Uani 1 1 d . . . . .
H46 H 0.1054(13) 0.6334(14) 0.3736(12) 0.036(4) Uiso 1 1 d . . . . .
C47 C 0.26150(9) 0.63395(12) 0.34398(9) 0.0285(3) Uani 1 1 d . . . . .
H47 H 0.2381(13) 0.6270(15) 0.2673(13) 0.037(4) Uiso 1 1 d . . . . .
N48 N 0.36741(8) 0.64139(10) 0.38063(8) 0.0261(2) Uani 1 1 d . . . . .
C49 C 0.40238(9) 0.65481(10) 0.48654(9) 0.0225(2) Uani 1 1 d . . . . .
O1W O 0.50903(8) 0.65164(11) 0.21347(7) 0.0381(2) Uani 1 1 d . . . . .
H1W2 H 0.4483(17) 0.6924(19) 0.2094(15) 0.062(6) Uiso 1 1 d . . . . .
H1W1 H 0.5343(19) 0.656(2) 0.1530(19) 0.078(7) 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
C1 O1 1.2205(14) . ?
C1 C4 1.4797(15) . ?
C1 C2 1.5027(16) . ?
C2 O2 1.2187(15) . ?
C2 C3 1.4790(15) . ?
C3 N3 1.3386(15) . ?
C3 C4 1.4113(15) . ?
N3 C30 1.4083(14) . ?
N3 H3 0.918(16) . ?
C30 C31 1.3748(16) . ?
C30 C39 1.4280(16) . ?
C31 C32 1.4107(17) . ?
C31 H31 0.991(16) . ?
C32 C33 1.3637(18) . ?
C32 H32 0.990(17) . ?
C33 C34 1.4166(17) . ?
C33 H33 1.009(16) . ?
C34 C35 1.4147(17) . ?
C34 C39 1.4193(16) . ?
C35 C36 1.3628(18) . ?
C35 H35 1.023(17) . ?
C36 C37 1.4085(18) . ?
C36 H36 0.997(16) . ?
C37 N38 1.3193(15) . ?
C37 H37 0.987(15) . ?
N38 C39 1.3651(15) . ?
C4 N4 1.3398(15) . ?
N4 C40 1.4053(14) . ?
N4 H4 0.913(16) . ?
C40 C41 1.3742(16) . ?
C40 C49 1.4305(15) . ?
C41 C42 1.4126(17) . ?
C41 H41 0.952(16) . ?
C42 C43 1.3644(18) . ?
C42 H42 0.963(16) . ?
C43 C44 1.4172(16) . ?
C43 H43 0.973(16) . ?
C44 C45 1.4153(16) . ?
C44 C49 1.4170(15) . ?
C45 C46 1.3666(17) . ?
C45 H45 0.980(15) . ?
C46 C47 1.4064(17) . ?
C46 H46 0.994(16) . ?
C47 N48 1.3213(15) . ?
C47 H47 0.983(16) . ?
N48 C49 1.3639(14) . ?
O1W H1W2 0.87(2) . ?
O1W H1W1 0.91(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
O1 C1 C4 138.05(11) . . ?
O1 C1 C2 133.59(10) . . ?
C4 C1 C2 88.35(9) . . ?
O2 C2 C3 137.69(12) . . ?
O2 C2 C1 134.25(11) . . ?
C3 C2 C1 88.03(9) . . ?
N3 C3 C4 130.15(10) . . ?
N3 C3 C2 137.92(11) . . ?
C4 C3 C2 91.93(9) . . ?
C3 N3 C30 126.72(10) . . ?
C3 N3 H3 117.8(10) . . ?
C30 N3 H3 115.5(10) . . ?
C31 C30 N3 123.35(10) . . ?
C31 C30 C39 120.09(11) . . ?
N3 C30 C39 116.53(10) . . ?
C30 C31 C32 120.21(11) . . ?
C30 C31 H31 119.9(9) . . ?
C32 C31 H31 119.9(9) . . ?
C33 C32 C31 121.22(11) . . ?
C33 C32 H32 120.6(9) . . ?
C31 C32 H32 118.2(9) . . ?
C32 C33 C34 119.91(11) . . ?
C32 C33 H33 121.3(9) . . ?
C34 C33 H33 118.8(9) . . ?
C35 C34 C33 123.11(11) . . ?
C35 C34 C39 117.14(11) . . ?
C33 C34 C39 119.75(11) . . ?
C36 C35 C34 119.82(11) . . ?
C36 C35 H35 121.5(9) . . ?
C34 C35 H35 118.7(9) . . ?
C35 C36 C37 118.69(11) . . ?
C35 C36 H36 121.6(9) . . ?
C37 C36 H36 119.7(9) . . ?
N38 C37 C36 124.06(11) . . ?
N38 C37 H37 115.4(8) . . ?
C36 C37 H37 120.6(8) . . ?
C37 N38 C39 117.61(10) . . ?
N38 C39 C34 122.66(11) . . ?
N38 C39 C30 118.58(10) . . ?
C34 C39 C30 118.76(10) . . ?
N4 C4 C3 129.52(10) . . ?
N4 C4 C1 138.94(11) . . ?
C3 C4 C1 91.53(9) . . ?
C4 N4 C40 128.30(10) . . ?
C4 N4 H4 117.7(10) . . ?
C40 N4 H4 113.9(10) . . ?
C41 C40 N4 124.52(10) . . ?
C41 C40 C49 119.82(10) . . ?
N4 C40 C49 115.63(10) . . ?
C40 C41 C42 120.02(11) . . ?
C40 C41 H41 120.3(9) . . ?
C42 C41 H41 119.7(9) . . ?
C43 C42 C41 121.67(11) . . ?
C43 C42 H42 118.6(9) . . ?
C41 C42 H42 119.8(9) . . ?
C42 C43 C44 119.59(11) . . ?
C42 C43 H43 120.3(9) . . ?
C44 C43 H43 120.1(9) . . ?
C45 C44 C49 117.21(10) . . ?
C45 C44 C43 123.13(11) . . ?
C49 C44 C43 119.66(10) . . ?
C46 C45 C44 119.41(11) . . ?
C46 C45 H45 121.4(9) . . ?
C44 C45 H45 119.2(9) . . ?
C45 C46 C47 118.86(11) . . ?
C45 C46 H46 121.4(9) . . ?
C47 C46 H46 119.7(9) . . ?
N48 C47 C46 124.26(11) . . ?
N48 C47 H47 115.7(9) . . ?
C46 C47 H47 120.0(9) . . ?
C47 N48 C49 117.13(10) . . ?
N48 C49 C44 123.12(10) . . ?
N48 C49 C40 117.65(10) . . ?
C44 C49 C40 119.22(10) . . ?
H1W2 O1W H1W1 112.4(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
O1 C1 C2 O2 -5.1(3) . . . . ?
C4 C1 C2 O2 175.59(16) . . . . ?
O1 C1 C2 C3 176.42(15) . . . . ?
C4 C1 C2 C3 -2.84(9) . . . . ?
O2 C2 C3 N3 3.9(3) . . . . ?
C1 C2 C3 N3 -177.78(15) . . . . ?
O2 C2 C3 C4 -175.36(17) . . . . ?
C1 C2 C3 C4 2.98(9) . . . . ?
C4 C3 N3 C30 -163.00(12) . . . . ?
C2 C3 N3 C30 18.0(2) . . . . ?
C3 N3 C30 C31 14.27(19) . . . . ?
C3 N3 C30 C39 -167.53(11) . . . . ?
N3 C30 C31 C32 -179.30(11) . . . . ?
C39 C30 C31 C32 2.57(18) . . . . ?
C30 C31 C32 C33 -0.95(19) . . . . ?
C31 C32 C33 C34 -0.28(19) . . . . ?
C32 C33 C34 C35 -179.77(12) . . . . ?
C32 C33 C34 C39 -0.13(18) . . . . ?
C33 C34 C35 C36 179.13(12) . . . . ?
C39 C34 C35 C36 -0.52(18) . . . . ?
C34 C35 C36 C37 -0.6(2) . . . . ?
C35 C36 C37 N38 1.2(2) . . . . ?
C36 C37 N38 C39 -0.62(19) . . . . ?
C37 N38 C39 C34 -0.61(17) . . . . ?
C37 N38 C39 C30 179.18(11) . . . . ?
C35 C34 C39 N38 1.17(17) . . . . ?
C33 C34 C39 N38 -178.50(11) . . . . ?
C35 C34 C39 C30 -178.63(11) . . . . ?
C33 C34 C39 C30 1.71(17) . . . . ?
C31 C30 C39 N38 177.26(11) . . . . ?
N3 C30 C39 N38 -1.00(16) . . . . ?
C31 C30 C39 C34 -2.94(17) . . . . ?
N3 C30 C39 C34 178.81(10) . . . . ?
N3 C3 C4 N4 -1.5(2) . . . . ?
C2 C3 C4 N4 177.79(12) . . . . ?
N3 C3 C4 C1 177.64(13) . . . . ?
C2 C3 C4 C1 -3.03(10) . . . . ?
O1 C1 C4 N4 2.8(3) . . . . ?
C2 C1 C4 N4 -177.98(15) . . . . ?
O1 C1 C4 C3 -176.23(16) . . . . ?
C2 C1 C4 C3 2.98(9) . . . . ?
C3 C4 N4 C40 173.96(11) . . . . ?
C1 C4 N4 C40 -4.8(2) . . . . ?
C4 N4 C40 C41 -6.45(19) . . . . ?
C4 N4 C40 C49 175.40(11) . . . . ?
N4 C40 C41 C42 -178.51(11) . . . . ?
C49 C40 C41 C42 -0.43(18) . . . . ?
C40 C41 C42 C43 1.0(2) . . . . ?
C41 C42 C43 C44 -0.57(19) . . . . ?
C42 C43 C44 C45 178.86(12) . . . . ?
C42 C43 C44 C49 -0.48(17) . . . . ?
C49 C44 C45 C46 0.18(17) . . . . ?
C43 C44 C45 C46 -179.18(11) . . . . ?
C44 C45 C46 C47 -0.78(18) . . . . ?
C45 C46 C47 N48 0.7(2) . . . . ?
C46 C47 N48 C49 0.09(19) . . . . ?
C47 N48 C49 C44 -0.75(17) . . . . ?
C47 N48 C49 C40 178.21(11) . . . . ?
C45 C44 C49 N48 0.62(17) . . . . ?
C43 C44 C49 N48 -179.99(11) . . . . ?
C45 C44 C49 C40 -178.32(10) . . . . ?
C43 C44 C49 C40 1.07(16) . . . . ?
C41 C40 C49 N48 -179.60(11) . . . . ?
N4 C40 C49 N48 -1.36(15) . . . . ?
C41 C40 C49 C44 -0.61(16) . . . . ?
N4 C40 C49 C44 177.64(10) . . . . ?

_refine_diff_density_max         0.267
_refine_diff_density_min         -0.156
_refine_diff_density_rms         0.036

_shelxl_version_number           2013-4

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1944085'
loop_
_audit_author_name
_audit_author_address
'Maciej Kubicki'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2019-07-30 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H14 N4 O2, C16 H36 N, Cl'
_chemical_formula_sum            'C36 H50 Cl N5 O2'
_chemical_formula_weight         620.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

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

_cell_length_a                   33.3689(8)
_cell_length_b                   22.8121(4)
_cell_length_c                   38.3244(9)
_cell_angle_alpha                90
_cell_angle_beta                 107.400(2)
_cell_angle_gamma                90
_cell_volume                     27838.1(11)
_cell_formula_units_Z            32
_cell_measurement_temperature    130(1)
_cell_measurement_reflns_used    13684
_cell_measurement_theta_min      2.2680
_cell_measurement_theta_max      75.6070

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_F_000             10688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.262
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.77147
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.34a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      130(1)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.5357
_diffrn_reflns_number            78493
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         2.283
_diffrn_reflns_theta_max         67.499
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             25055
_reflns_number_gt                16616
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0817P)²+90.5773P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     .
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25055
_refine_ls_number_parameters     1601
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1319
_refine_ls_R_factor_gt           0.0960
_refine_ls_wR_factor_ref         0.2398
_refine_ls_wR_factor_gt          0.2220
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.59975(14) 0.5956(2) 0.48752(12) 0.0540(11) Uani 1 1 d . . . . .
O1A O 0.59004(12) 0.64394(15) 0.49454(10) 0.0770(11) Uani 1 1 d . . . . .
C2A C 0.59122(14) 0.5585(2) 0.45329(13) 0.0600(12) Uani 1 1 d . . . . .
O2A O 0.57306(12) 0.56675(17) 0.42081(9) 0.0753(10) Uani 1 1 d . . . . .
C3A C 0.61340(12) 0.51034(19) 0.47654(11) 0.0484(10) Uani 1 1 d . . . . .
N3A N 0.62190(11) 0.45363(17) 0.47411(10) 0.0562(9) Uani 1 1 d . . . . .
H3A H 0.6344 0.4360 0.4950 0.067 Uiso 1 1 calc R U . . .
C31A C 0.61361(14) 0.4182(2) 0.44265(13) 0.0624(12) Uani 1 1 d . . . . .
C32A C 0.60145(15) 0.4393(3) 0.40721(13) 0.0758(16) Uani 1 1 d . . . . .
H32A H 0.5971 0.4802 0.4029 0.091 Uiso 1 1 calc R U . . .
C33A C 0.59548(17) 0.4005(4) 0.37750(17) 0.094(2) Uani 1 1 d . . . . .
H33A H 0.5875 0.4160 0.3534 0.112 Uiso 1 1 calc R U . . .
C34A C 0.60081(18) 0.3411(4) 0.38233(19) 0.097(2) Uani 1 1 d . . . . .
H34A H 0.5965 0.3156 0.3619 0.116 Uiso 1 1 calc R U . . .
C35A C 0.61259(16) 0.3191(3) 0.4177(2) 0.087(2) Uani 1 1 d . . . . .
C36A C 0.62134(18) 0.2622(3) 0.4325(2) 0.104(3) Uani 1 1 d . . . . .
H36A H 0.6191 0.2268 0.4189 0.125 Uiso 1 1 calc R U . . .
C37A C 0.63358(18) 0.2667(3) 0.4696(2) 0.099(2) Uani 1 1 d . . . . .
H37A H 0.6418 0.2351 0.4864 0.119 Uiso 1 1 calc R U . . .
N38A N 0.63208(13) 0.32487(18) 0.47890(14) 0.0733(13) Uani 1 1 d . . . . .
H38A H 0.6384 0.3389 0.5013 0.088 Uiso 1 1 calc R U . . .
C39A C 0.61902(14) 0.3572(3) 0.44732(15) 0.0669(14) Uani 1 1 d . . . . .
C4A C 0.62248(13) 0.54493(18) 0.50791(11) 0.0478(9) Uani 1 1 d . . . . .
N4A N 0.64289(12) 0.53231(15) 0.54257(9) 0.0535(9) Uani 1 1 d . . . . .
H4A H 0.6525 0.4963 0.5471 0.064 Uiso 1 1 calc R U . . .
C41A C 0.65074(13) 0.57014(18) 0.57271(11) 0.0493(10) Uani 1 1 d . . . . .
C42A C 0.65952(14) 0.62964(19) 0.57104(13) 0.0568(11) Uani 1 1 d . . . . .
H42A H 0.6612 0.6462 0.5488 0.068 Uiso 1 1 calc R U . . .
C43A C 0.66583(15) 0.6650(2) 0.60215(15) 0.0649(13) Uani 1 1 d . . . . .
H43A H 0.6716 0.7055 0.6005 0.078 Uiso 1 1 calc R U . . .
C44A C 0.66393(14) 0.6431(2) 0.63488(14) 0.0628(13) Uani 1 1 d . . . . .
H44A H 0.6682 0.6680 0.6556 0.075 Uiso 1 1 calc R U . . .
C45A C 0.65552(13) 0.5835(2) 0.63724(12) 0.0552(11) Uani 1 1 d . . . . .
C46A C 0.65058(16) 0.5464(2) 0.66551(13) 0.0685(14) Uani 1 1 d . . . . .
H46A H 0.6525 0.5580 0.6898 0.082 Uiso 1 1 calc R U . . .
C47A C 0.64267(16) 0.4919(2) 0.65163(13) 0.0665(13) Uani 1 1 d . . . . .
H47A H 0.6382 0.4584 0.6647 0.080 Uiso 1 1 calc R U . . .
N48A N 0.64205(12) 0.49221(16) 0.61528(10) 0.0568(9) Uani 1 1 d . . . . .
H48A H 0.6376 0.4617 0.6006 0.068 Uiso 1 1 calc R U . . .
C49A C 0.64956(13) 0.54810(18) 0.60637(12) 0.0501(10) Uani 1 1 d . . . . .
C1B C 0.64792(14) 0.8575(2) 0.26507(11) 0.0510(10) Uani 1 1 d . . . . .
O1B O 0.63374(11) 0.88388(15) 0.23705(9) 0.0674(9) Uani 1 1 d . . . . .
C2B C 0.63163(13) 0.80840(19) 0.28340(12) 0.0515(10) Uani 1 1 d . . . . .
O2B O 0.59868(10) 0.78067(15) 0.27563(9) 0.0632(8) Uani 1 1 d . . . . .
C3B C 0.67182(12) 0.81021(18) 0.31334(12) 0.0469(9) Uani 1 1 d . . . . .
N3B N 0.69084(11) 0.78356(15) 0.34514(9) 0.0480(8) Uani 1 1 d . . . . .
H3B H 0.7161 0.7966 0.3568 0.058 Uiso 1 1 calc R U . . .
C31B C 0.67591(14) 0.73725(18) 0.36265(12) 0.0495(10) Uani 1 1 d . . . . .
C32B C 0.63780(14) 0.70993(18) 0.34771(13) 0.0513(10) Uani 1 1 d . . . . .
H32B H 0.6202 0.7216 0.3243 0.062 Uiso 1 1 calc R U . . .
C33B C 0.62472(15) 0.6648(2) 0.36689(14) 0.0593(12) Uani 1 1 d . . . . .
H33B H 0.5983 0.6465 0.3560 0.071 Uiso 1 1 calc R U . . .
C34B C 0.64886(16) 0.64627(19) 0.40084(14) 0.0591(12) Uani 1 1 d . . . . .
H34B H 0.6393 0.6162 0.4135 0.071 Uiso 1 1 calc R U . . .
C35B C 0.68793(16) 0.6730(2) 0.41621(13) 0.0589(11) Uani 1 1 d . . . . .
C36B C 0.72083(18) 0.6656(2) 0.44979(14) 0.0690(14) Uani 1 1 d . . . . .
H36B H 0.7212 0.6385 0.4687 0.083 Uiso 1 1 calc R U . . .
C37B C 0.75157(18) 0.7047(2) 0.44958(14) 0.0682(13) Uani 1 1 d . . . . .
H37B H 0.7772 0.7090 0.4686 0.082 Uiso 1 1 calc R U . . .
N38B N 0.74020(13) 0.73727(17) 0.41787(10) 0.0600(10) Uani 1 1 d . . . . .
H38B H 0.7552 0.7651 0.4119 0.072 Uiso 1 1 calc R U . . .
C39B C 0.70117(14) 0.71846(19) 0.39711(12) 0.0519(10) Uani 1 1 d . . . . .
C4B C 0.68665(13) 0.85612(18) 0.29640(11) 0.0452(9) Uani 1 1 d . . . . .
N4B N 0.72388(10) 0.88399(15) 0.30725(9) 0.0486(8) Uani 1 1 d . . . . .
H4B H 0.7422 0.8707 0.3273 0.058 Uiso 1 1 calc R U . . .
C41B C 0.73699(13) 0.93205(18) 0.29019(11) 0.0464(9) Uani 1 1 d . . . . .
C42B C 0.71018(15) 0.9675(2) 0.26492(12) 0.0563(11) Uani 1 1 d . . . . .
H42B H 0.6808 0.9603 0.2582 0.068 Uiso 1 1 calc R U . . .
C43B C 0.72559(16) 1.0145(2) 0.24871(12) 0.0594(12) Uani 1 1 d . . . . .
H43B H 0.7063 1.0381 0.2310 0.071 Uiso 1 1 calc R U . . .
C44B C 0.76760(15) 1.0273(2) 0.25774(12) 0.0561(11) Uani 1 1 d . . . . .
H44B H 0.7775 1.0590 0.2465 0.067 Uiso 1 1 calc R U . . .
C45B C 0.79526(14) 0.99257(19) 0.28379(12) 0.0510(10) Uani 1 1 d . . . . .
C46B C 0.84011(15) 0.9925(2) 0.30021(13) 0.0585(11) Uani 1 1 d . . . . .
H46B H 0.8595 1.0187 0.2948 0.070 Uiso 1 1 calc R U . . .
C47B C 0.84964(14) 0.9483(2) 0.32474(14) 0.0601(12) Uani 1 1 d . . . . .
H47B H 0.8772 0.9387 0.3396 0.072 Uiso 1 1 calc R U . . .
N48B N 0.81329(11) 0.91882(16) 0.32510(10) 0.0523(8) Uani 1 1 d . . . . .
H48B H 0.8119 0.8884 0.3388 0.063 Uiso 1 1 calc R U . . .
C49B C 0.77984(13) 0.94577(18) 0.30024(11) 0.0458(9) Uani 1 1 d . . . . .
C1C C 0.60775(15) 0.0977(2) 0.47387(14) 0.0618(12) Uani 1 1 d . . . . .
O1C O 0.62560(11) 0.12624(15) 0.50030(10) 0.0767(11) Uani 1 1 d . . . . .
C2C C 0.62009(16) 0.0487(2) 0.45338(13) 0.0611(12) Uani 1 1 d . . . . .
O2C O 0.65302(11) 0.02300(17) 0.45599(11) 0.0819(11) Uani 1 1 d . . . . .
C31C C 0.56419(15) -0.03168(19) 0.38157(12) 0.0528(10) Uani 1 1 d . . . . .
C32C C 0.60043(14) -0.06351(18) 0.39585(14) 0.0551(11) Uani 1 1 d . . . . .
H32C H 0.6197 -0.0525 0.4186 0.066 Uiso 1 1 calc R U . . .
C33C C 0.60902(16) -0.1120(2) 0.37686(14) 0.0594(11) Uani 1 1 d . . . . .
H33C H 0.6341 -0.1336 0.3873 0.071 Uiso 1 1 calc R U . . .
C34C C 0.58261(17) -0.1295(2) 0.34382(15) 0.0637(13) Uani 1 1 d . . . . .
H34C H 0.5893 -0.1623 0.3314 0.076 Uiso 1 1 calc R U . . .
C35C C 0.54568(17) -0.0981(2) 0.32874(13) 0.0586(11) Uani 1 1 d . . . . .
C36C C 0.51108(18) -0.1027(2) 0.29621(14) 0.0688(13) Uani 1 1 d . . . . .
H36C H 0.5079 -0.1314 0.2776 0.083 Uiso 1 1 calc R U . . .
C37C C 0.48361(18) -0.0591(2) 0.29645(13) 0.0670(13) Uani 1 1 d . . . . .
H37C H 0.4580 -0.0521 0.2778 0.080 Uiso 1 1 calc R U . . .
N38C N 0.49852(13) -0.02669(17) 0.32785(10) 0.0597(10) Uani 1 1 d . . . . .
H38C H 0.4858 0.0036 0.3340 0.072 Uiso 1 1 calc R U . . .
C39C C 0.53643(15) -0.04929(19) 0.34796(12) 0.0536(10) Uani 1 1 d . . . . .
C4C C 0.56474(14) 0.09348(18) 0.44755(11) 0.0485(10) Uani 1 1 d . . . . .
N4C N 0.52712(11) 0.11969(16) 0.44120(9) 0.0500(8) Uani 1 1 d . . . . .
H4C H 0.5062 0.1033 0.4243 0.060 Uiso 1 1 calc R U . . .
C3C C 0.57660(14) 0.04706(18) 0.42878(11) 0.0502(10) Uani 1 1 d . . . . .
N3C N 0.55307(12) 0.01785(15) 0.39938(10) 0.0529(9) Uani 1 1 d . . . . .
H3C H 0.5273 0.0310 0.3898 0.064 Uiso 1 1 calc R U . . .
C41C C 0.51675(13) 0.17003(19) 0.45813(11) 0.0492(10) Uani 1 1 d . . . . .
C42C C 0.54590(15) 0.2043(2) 0.48272(12) 0.0577(11) Uani 1 1 d . . . . .
H42C H 0.5748 0.1941 0.4892 0.069 Uiso 1 1 calc R U . . .
C43C C 0.53334(15) 0.2541(2) 0.49829(13) 0.0610(12) Uani 1 1 d . . . . .
H43C H 0.5542 0.2767 0.5153 0.073 Uiso 1 1 calc R U . . .
C44C C 0.49227(15) 0.2714(2) 0.49002(12) 0.0579(11) Uani 1 1 d . . . . .
H44C H 0.4846 0.3054 0.5008 0.070 Uiso 1 1 calc R U . . .
C45C C 0.46209(14) 0.23747(19) 0.46518(11) 0.0503(10) Uani 1 1 d . . . . .
C46C C 0.41737(14) 0.2418(2) 0.44991(12) 0.0534(10) Uani 1 1 d . . . . .
H46C H 0.3998 0.2711 0.4552 0.064 Uiso 1 1 calc R U . . .
C47C C 0.40488(14) 0.1964(2) 0.42653(13) 0.0546(11) Uani 1 1 d . . . . .
H47C H 0.3766 0.1886 0.4128 0.066 Uiso 1 1 calc R U . . .
N48C N 0.43900(11) 0.16311(16) 0.42547(10) 0.0517(8) Uani 1 1 d . . . . .
H48C H 0.4382 0.1317 0.4119 0.062 Uiso 1 1 calc R U . . .
C49C C 0.47450(13) 0.18751(18) 0.44927(11) 0.0472(9) Uani 1 1 d . . . . .
C1D C 0.63573(16) 0.3469(2) 0.26118(14) 0.0623(12) Uani 1 1 d . . . . .
O1D O 0.63575(14) 0.39879(15) 0.25527(10) 0.0821(11) Uani 1 1 d . . . . .
C2D C 0.64346(17) 0.3104(2) 0.29506(14) 0.0654(13) Uani 1 1 d . . . . .
O2D O 0.65293(15) 0.32128(18) 0.32771(10) 0.0919(14) Uani 1 1 d . . . . .
C3D C 0.63672(12) 0.2569(2) 0.27181(11) 0.0493(10) Uani 1 1 d . . . . .
N3D N 0.63703(11) 0.19883(16) 0.27479(9) 0.0495(8) Uani 1 1 d . . . . .
H3D H 0.6346 0.1794 0.2544 0.059 Uiso 1 1 calc R U . . .
C31D C 0.64076(12) 0.1638(2) 0.30609(11) 0.0523(10) Uani 1 1 d . . . . .
C32D C 0.65073(13) 0.1857(3) 0.34174(12) 0.0607(12) Uani 1 1 d . . . . .
H32D H 0.6565 0.2262 0.3463 0.073 Uiso 1 1 calc R U . . .
C33D C 0.65222(14) 0.1474(3) 0.37071(13) 0.0699(15) Uani 1 1 d . . . . .
H33D H 0.6587 0.1631 0.3947 0.084 Uiso 1 1 calc R U . . .
C34D C 0.64483(15) 0.0893(3) 0.36607(14) 0.0717(15) Uani 1 1 d . . . . .
H34D H 0.6459 0.0649 0.3864 0.086 Uiso 1 1 calc R U . . .
C35D C 0.63551(14) 0.0652(3) 0.33059(14) 0.0659(14) Uani 1 1 d . . . . .
C36D C 0.62431(16) 0.0086(3) 0.31557(15) 0.0722(15) Uani 1 1 d . . . . .
H36D H 0.6227 -0.0262 0.3287 0.087 Uiso 1 1 calc R U . . .
C37D C 0.61631(16) 0.0137(2) 0.27878(16) 0.0672(13) Uani 1 1 d . . . . .
H37D H 0.6083 -0.0176 0.2618 0.081 Uiso 1 1 calc R U . . .
N38D N 0.62165(12) 0.07115(17) 0.26997(11) 0.0593(10) Uani 1 1 d . . . . .
H38D H 0.6180 0.0846 0.2477 0.071 Uiso 1 1 calc R U . . .
C39D C 0.63346(13) 0.1039(2) 0.30121(12) 0.0516(10) Uani 1 1 d . . . . .
C4D C 0.62876(13) 0.29200(19) 0.24006(12) 0.0494(10) Uani 1 1 d . . . . .
N4D N 0.61949(11) 0.27534(15) 0.20469(9) 0.0488(8) Uani 1 1 d . . . . .
H4D H 0.6188 0.2373 0.2006 0.059 Uiso 1 1 calc R U . . .
C41D C 0.61091(12) 0.31118(17) 0.17376(12) 0.0473(9) Uani 1 1 d . . . . .
C42D C 0.59779(14) 0.36869(19) 0.17286(14) 0.0574(11) Uani 1 1 d . . . . .
H42D H 0.5937 0.3856 0.1942 0.069 Uiso 1 1 calc R U . . .
C43D C 0.59041(15) 0.4027(2) 0.14107(16) 0.0668(14) Uani 1 1 d . . . . .
H43D H 0.5817 0.4423 0.1414 0.080 Uiso 1 1 calc R U . . .
C44D C 0.59545(14) 0.3803(2) 0.10978(14) 0.0633(13) Uani 1 1 d . . . . .
H44D H 0.5903 0.4041 0.0885 0.076 Uiso 1 1 calc R U . . .
C45D C 0.60837(13) 0.3218(2) 0.10909(13) 0.0545(11) Uani 1 1 d . . . . .
C46D C 0.61693(14) 0.2845(2) 0.08257(13) 0.0614(12) Uani 1 1 d . . . . .
H46D H 0.6149 0.2948 0.0581 0.074 Uiso 1 1 calc R U . . .
C47D C 0.62850(15) 0.2316(2) 0.09829(13) 0.0610(12) Uani 1 1 d . . . . .
H47D H 0.6358 0.1984 0.0865 0.073 Uiso 1 1 calc R U . . .
N48D N 0.62804(11) 0.23305(16) 0.13403(9) 0.0525(9) Uani 1 1 d . . . . .
H48D H 0.6347 0.2037 0.1496 0.063 Uiso 1 1 calc R U . . .
C49D C 0.61551(12) 0.28799(18) 0.14141(11) 0.0481(10) Uani 1 1 d . . . . .
N1E N 0.72006(10) 0.06941(16) 0.60469(10) 0.0523(9) Uani 1 1 d . . . . .
C1E C 0.75032(14) 0.0328(2) 0.59105(15) 0.0654(13) Uani 1 1 d . . . . .
H1EA H 0.7377 0.0269 0.5644 0.078 Uiso 1 1 calc R U . . .
H1EB H 0.7764 0.0559 0.5945 0.078 Uiso 1 1 calc R U . . .
C2E C 0.76226(17) -0.0256(2) 0.60815(17) 0.0749(15) Uani 1 1 d . . . . .
H2EA H 0.7369 -0.0448 0.6111 0.090 Uiso 1 1 calc R U . . .
H2EB H 0.7823 -0.0200 0.6328 0.090 Uiso 1 1 calc R U . . .
C3E C 0.78174(18) -0.0656(3) 0.5870(2) 0.0897(19) Uani 1 1 d . . . . .
H3EA H 0.7929 -0.1006 0.6019 0.108 Uiso 1 1 calc R U . . .
H3EB H 0.8056 -0.0452 0.5819 0.108 Uiso 1 1 calc R U . . .
C4E C 0.7507(3) -0.0850(4) 0.5508(2) 0.132(3) Uani 1 1 d . . . . .
H4EA H 0.7270 -0.1053 0.5556 0.199 Uiso 1 1 calc R U . . .
H4EB H 0.7647 -0.1117 0.5382 0.199 Uiso 1 1 calc R U . . .
H4EC H 0.7404 -0.0506 0.5354 0.199 Uiso 1 1 calc R U . . .
C5E C 0.70703(15) 0.1233(2) 0.58053(14) 0.0600(12) Uani 1 1 d . . . . .
H5EA H 0.6946 0.1097 0.5550 0.072 Uiso 1 1 calc R U . . .
H5EB H 0.6845 0.1435 0.5878 0.072 Uiso 1 1 calc R U . . .
C6E C 0.74012(15) 0.1677(2) 0.58069(14) 0.0634(12) Uani 1 1 d . . . . .
H6EA H 0.7513 0.1843 0.6056 0.076 Uiso 1 1 calc R U . . .
H6EB H 0.7636 0.1480 0.5746 0.076 Uiso 1 1 calc R U . . .
C7E C 0.72404(17) 0.2159(2) 0.55435(15) 0.0688(13) Uani 1 1 d . . . . .
H7EA H 0.7004 0.2349 0.5605 0.083 Uiso 1 1 calc R U . . .
H7EB H 0.7128 0.1987 0.5296 0.083 Uiso 1 1 calc R U . . .
C8E C 0.7552(2) 0.2621(3) 0.55296(19) 0.0928(19) Uani 1 1 d . . . . .
H8EA H 0.7685 0.2772 0.5776 0.139 Uiso 1 1 calc R U . . .
H8EB H 0.7409 0.2941 0.5371 0.139 Uiso 1 1 calc R U . . .
H8EC H 0.7767 0.2452 0.5433 0.139 Uiso 1 1 calc R U . . .
C9E C 0.68157(14) 0.0350(2) 0.60422(14) 0.0628(12) Uani 1 1 d . . . . .
H9EA H 0.6901 0.0012 0.6210 0.075 Uiso 1 1 calc R U . . .
H9EB H 0.6629 0.0601 0.6136 0.075 Uiso 1 1 calc R U . . .
C10E C 0.65733(16) 0.0126(2) 0.56713(14) 0.0670(13) Uani 1 1 d . . . . .
H10A H 0.6423 0.0460 0.5524 0.080 Uiso 1 1 calc R U . . .
H10B H 0.6775 -0.0026 0.5549 0.080 Uiso 1 1 calc R U . . .
C11E C 0.62634(17) -0.0342(2) 0.56689(16) 0.0723(14) Uani 1 1 d . . . . .
H11A H 0.6052 -0.0187 0.5780 0.087 Uiso 1 1 calc R U . . .
H11B H 0.6410 -0.0672 0.5822 0.087 Uiso 1 1 calc R U . . .
C12E C 0.60424(19) -0.0567(3) 0.52934(17) 0.0887(19) Uani 1 1 d . . . . .
H12A H 0.5867 -0.0255 0.5149 0.133 Uiso 1 1 calc R U . . .
H12B H 0.5865 -0.0901 0.5311 0.133 Uiso 1 1 calc R U . . .
H12C H 0.6250 -0.0691 0.5174 0.133 Uiso 1 1 calc R U . . .
C13E C 0.74298(14) 0.0882(2) 0.64463(14) 0.0624(12) Uani 1 1 d . . . . .
H13A H 0.7508 0.0523 0.6596 0.075 Uiso 1 1 calc R U . . .
H13B H 0.7694 0.1082 0.6448 0.075 Uiso 1 1 calc R U . . .
C14E C 0.71954(15) 0.1274(2) 0.66272(14) 0.0666(13) Uani 1 1 d . . . . .
H14A H 0.6970 0.1049 0.6685 0.080 Uiso 1 1 calc R U . . .
H14B H 0.7063 0.1595 0.6458 0.080 Uiso 1 1 calc R U . . .
C15E C 0.74868(17) 0.1530(2) 0.69745(14) 0.0710(14) Uani 1 1 d . . . . .
H15A H 0.7666 0.1212 0.7115 0.085 Uiso 1 1 calc R U . . .
H15B H 0.7673 0.1819 0.6908 0.085 Uiso 1 1 calc R U . . .
C16E C 0.7271(2) 0.1820(3) 0.72129(16) 0.0823(16) Uani 1 1 d . . . . .
H16A H 0.7125 0.2171 0.7090 0.124 Uiso 1 1 calc R U . . .
H16B H 0.7479 0.1934 0.7443 0.124 Uiso 1 1 calc R U . . .
H16C H 0.7068 0.1549 0.7263 0.124 Uiso 1 1 calc R U . . .
N1F N 0.53642(11) 0.81063(17) 0.14881(9) 0.0517(9) Uani 1 1 d . . . . .
C1F C 0.51778(15) 0.8571(2) 0.16802(12) 0.0583(11) Uani 1 1 d . . . . .
H1FA H 0.4876 0.8614 0.1545 0.070 Uiso 1 1 calc R U . . .
H1FB H 0.5197 0.8427 0.1929 0.070 Uiso 1 1 calc R U . . .
C2F C 0.53806(15) 0.9168(2) 0.17150(13) 0.0618(12) Uani 1 1 d . . . . .
H2FA H 0.5328 0.9342 0.1469 0.074 Uiso 1 1 calc R U . . .
H2FB H 0.5688 0.9126 0.1825 0.074 Uiso 1 1 calc R U . . .
C3F C 0.52100(18) 0.9576(3) 0.19508(16) 0.0757(15) Uani 1 1 d . . . . .
H3FA H 0.4900 0.9549 0.1874 0.091 Uiso 1 1 calc R U . . .
H3FB H 0.5315 0.9447 0.2209 0.091 Uiso 1 1 calc R U . . .
C4F C 0.5335(2) 1.0197(3) 0.19243(19) 0.0922(19) Uani 1 1 d . . . . .
H4FA H 0.5636 1.0216 0.1952 0.138 Uiso 1 1 calc R U . . .
H4FB H 0.5274 1.0427 0.2118 0.138 Uiso 1 1 calc R U . . .
H4FC H 0.5176 1.0356 0.1686 0.138 Uiso 1 1 calc R U . . .
C5F C 0.57797(14) 0.7893(2) 0.17672(12) 0.0552(11) Uani 1 1 d . . . . .
H5FA H 0.5973 0.8231 0.1835 0.066 Uiso 1 1 calc R U . . .
H5FB H 0.5716 0.7762 0.1991 0.066 Uiso 1 1 calc R U . . .
C6F C 0.60041(15) 0.7406(2) 0.16417(13) 0.0603(12) Uani 1 1 d . . . . .
H6FA H 0.6114 0.7550 0.1445 0.072 Uiso 1 1 calc R U . . .
H6FB H 0.5805 0.7083 0.1541 0.072 Uiso 1 1 calc R U . . .
C7F C 0.63664(16) 0.7176(2) 0.19584(15) 0.0672(13) Uani 1 1 d . . . . .
H7FA H 0.6567 0.6965 0.1858 0.081 Uiso 1 1 calc R U . . .
H7FB H 0.6516 0.7513 0.2102 0.081 Uiso 1 1 calc R U . . .
C8F C 0.6225(2) 0.6766(2) 0.22113(15) 0.0808(16) Uani 1 1 d . . . . .
H8FA H 0.6099 0.6995 0.2368 0.121 Uiso 1 1 calc R U . . .
H8FB H 0.6467 0.6548 0.2364 0.121 Uiso 1 1 calc R U . . .
H8FC H 0.6016 0.6490 0.2065 0.121 Uiso 1 1 calc R U . . .
C9F C 0.54667(14) 0.8354(2) 0.11615(12) 0.0557(11) Uani 1 1 d . . . . .
H9FA H 0.5593 0.8040 0.1050 0.067 Uiso 1 1 calc R U . . .
H9FB H 0.5681 0.8665 0.1246 0.067 Uiso 1 1 calc R U . . .
C10F C 0.50963(15) 0.8607(2) 0.08706(13) 0.0646(13) Uani 1 1 d . . . . .
H10C H 0.4917 0.8286 0.0735 0.078 Uiso 1 1 calc R U . . .
H10D H 0.4926 0.8851 0.0986 0.078 Uiso 1 1 calc R U . . .
C11F C 0.52496(17) 0.8977(2) 0.06099(14) 0.0676(13) Uani 1 1 d . . . . .
H11C H 0.5426 0.8732 0.0501 0.081 Uiso 1 1 calc R U . . .
H11D H 0.5428 0.9297 0.0749 0.081 Uiso 1 1 calc R U . . .
C12F C 0.4896(2) 0.9242(3) 0.03039(16) 0.0855(18) Uani 1 1 d . . . . .
H12D H 0.4722 0.8928 0.0161 0.128 Uiso 1 1 calc R U . . .
H12E H 0.5014 0.9477 0.0144 0.128 Uiso 1 1 calc R U . . .
H12F H 0.4723 0.9494 0.0409 0.128 Uiso 1 1 calc R U . . .
C13F C 0.50570(14) 0.7597(2) 0.13723(12) 0.0589(11) Uani 1 1 d . . . . .
H13C H 0.4786 0.7756 0.1218 0.071 Uiso 1 1 calc R U . . .
H13D H 0.5165 0.7331 0.1217 0.071 Uiso 1 1 calc R U . . .
C14F C 0.49736(15) 0.7240(2) 0.16688(13) 0.0611(12) Uani 1 1 d . . . . .
H14C H 0.4853 0.7496 0.1821 0.073 Uiso 1 1 calc R U . . .
H14D H 0.5242 0.7081 0.1828 0.073 Uiso 1 1 calc R U . . .
C15F C 0.46766(15) 0.6744(2) 0.15195(14) 0.0647(13) Uani 1 1 d . . . . .
H15C H 0.4392 0.6906 0.1408 0.078 Uiso 1 1 calc R U . . .
H15D H 0.4763 0.6548 0.1323 0.078 Uiso 1 1 calc R U . . .
C16F C 0.46558(16) 0.6295(2) 0.17987(15) 0.0696(13) Uani 1 1 d . . . . .
H16D H 0.4938 0.6143 0.1919 0.083 Uiso 1 1 calc R U . . .
H16E H 0.4472 0.5972 0.1678 0.083 Uiso 1 1 calc R U . . .
H16F H 0.4543 0.6475 0.1982 0.083 Uiso 1 1 calc R U . . .
N1G N 0.52295(10) 0.75672(14) 0.40525(9) 0.0447(8) Uani 1 1 d . . . . .
C1G C 0.53139(14) 0.74100(18) 0.36987(11) 0.0499(10) Uani 1 1 d . . . . .
H1GA H 0.5544 0.7664 0.3674 0.060 Uiso 1 1 calc R U . . .
H1GB H 0.5417 0.7001 0.3719 0.060 Uiso 1 1 calc R U . . .
C2G C 0.49549(14) 0.7460(2) 0.33531(12) 0.0548(11) Uani 1 1 d . . . . .
H2GA H 0.4857 0.7872 0.3317 0.066 Uiso 1 1 calc R U . . .
H2GB H 0.4718 0.7214 0.3372 0.066 Uiso 1 1 calc R U . . .
C3G C 0.50955(15) 0.7262(2) 0.30290(12) 0.0632(12) Uani 1 1 d . . . . .
H3GA H 0.5329 0.7516 0.3011 0.076 Uiso 1 1 calc R U . . .
H3GB H 0.5204 0.6856 0.3073 0.076 Uiso 1 1 calc R U . . .
C4G C 0.47551(19) 0.7281(3) 0.26757(15) 0.0895(19) Uani 1 1 d . . . . .
H4GA H 0.4544 0.6983 0.2676 0.134 Uiso 1 1 calc R U . . .
H4GB H 0.4873 0.7202 0.2475 0.134 Uiso 1 1 calc R U . . .
H4GC H 0.4624 0.7669 0.2643 0.134 Uiso 1 1 calc R U . . .
C5G C 0.48661(13) 0.72183(18) 0.41039(12) 0.0497(10) Uani 1 1 d . . . . .
H5GA H 0.4607 0.7337 0.3912 0.060 Uiso 1 1 calc R U . . .
H5GB H 0.4830 0.7325 0.4343 0.060 Uiso 1 1 calc R U . . .
C6G C 0.49078(16) 0.65569(19) 0.40895(15) 0.0637(12) Uani 1 1 d . . . . .
H6GA H 0.4906 0.6441 0.3840 0.076 Uiso 1 1 calc R U . . .
H6GB H 0.5181 0.6437 0.4261 0.076 Uiso 1 1 calc R U . . .
C7G C 0.45639(17) 0.6242(2) 0.41858(16) 0.0712(14) Uani 1 1 d . . . . .
H7GA H 0.4293 0.6339 0.4003 0.085 Uiso 1 1 calc R U . . .
H7GB H 0.4552 0.6382 0.4427 0.085 Uiso 1 1 calc R U . . .
C8G C 0.46190(19) 0.5590(2) 0.42006(19) 0.0862(18) Uani 1 1 d . . . . .
H8GA H 0.4608 0.5444 0.3957 0.129 Uiso 1 1 calc R U . . .
H8GB H 0.4394 0.5409 0.4279 0.129 Uiso 1 1 calc R U . . .
H8GC H 0.4891 0.5491 0.4375 0.129 Uiso 1 1 calc R U . . .
C9G C 0.56257(13) 0.74280(18) 0.43685(11) 0.0493(10) Uani 1 1 d . . . . .
H9GA H 0.5558 0.7467 0.4602 0.059 Uiso 1 1 calc R U . . .
H9GB H 0.5704 0.7014 0.4346 0.059 Uiso 1 1 calc R U . . .
C10G C 0.60011(14) 0.78108(19) 0.43869(12) 0.0549(11) Uani 1 1 d . . . . .
H10E H 0.5919 0.8228 0.4386 0.066 Uiso 1 1 calc R U . . .
H10F H 0.6093 0.7741 0.4167 0.066 Uiso 1 1 calc R U . . .
C11G C 0.63635(14) 0.7689(2) 0.47262(13) 0.0610(12) Uani 1 1 d . . . . .
H11E H 0.6450 0.7274 0.4724 0.073 Uiso 1 1 calc R U . . .
H11F H 0.6270 0.7751 0.4945 0.073 Uiso 1 1 calc R U . . .
C12G C 0.67370(16) 0.8082(2) 0.47490(15) 0.0720(14) Uani 1 1 d . . . . .
H12G H 0.6848 0.7994 0.4546 0.108 Uiso 1 1 calc R U . . .
H12H H 0.6956 0.8014 0.4981 0.108 Uiso 1 1 calc R U . . .
H12I H 0.6648 0.8493 0.4735 0.108 Uiso 1 1 calc R U . . .
C13G C 0.51218(13) 0.82159(17) 0.40480(11) 0.0457(9) Uani 1 1 d . . . . .
H13E H 0.5347 0.8441 0.3990 0.055 Uiso 1 1 calc R U . . .
H13F H 0.4859 0.8285 0.3847 0.055 Uiso 1 1 calc R U . . .
C14G C 0.50648(14) 0.84598(18) 0.43993(11) 0.0491(10) Uani 1 1 d . . . . .
H14E H 0.4795 0.8321 0.4426 0.059 Uiso 1 1 calc R U . . .
H14F H 0.5294 0.8315 0.4611 0.059 Uiso 1 1 calc R U . . .
C15G C 0.50694(14) 0.91236(19) 0.43952(12) 0.0537(11) Uani 1 1 d . . . . .
H15E H 0.5360 0.9260 0.4427 0.064 Uiso 1 1 calc R U . . .
H15F H 0.4892 0.9263 0.4154 0.064 Uiso 1 1 calc R U . . .
C16G C 0.49118(17) 0.9392(2) 0.46910(13) 0.0681(14) Uani 1 1 d . . . . .
H16G H 0.4623 0.9262 0.4659 0.082 Uiso 1 1 calc R U . . .
H16H H 0.4919 0.9820 0.4674 0.082 Uiso 1 1 calc R U . . .
H16I H 0.5092 0.9266 0.4931 0.082 Uiso 1 1 calc R U . . .
N1H N 0.70974(11) 0.51473(14) 0.34532(9) 0.0447(8) Uani 1 1 d . . . . .
C1H C 0.74441(13) 0.47507(17) 0.34150(11) 0.0485(10) Uani 1 1 d . . . . .
H1HA H 0.7479 0.4813 0.3170 0.058 Uiso 1 1 calc R U . . .
H1HB H 0.7710 0.4869 0.3598 0.058 Uiso 1 1 calc R U . . .
C2H C 0.73754(16) 0.41085(19) 0.34616(15) 0.0636(12) Uani 1 1 d . . . . .
H2HA H 0.7099 0.3994 0.3293 0.076 Uiso 1 1 calc R U . . .
H2HB H 0.7369 0.4037 0.3715 0.076 Uiso 1 1 calc R U . . .
C3H C 0.77111(16) 0.3728(2) 0.33868(14) 0.0639(13) Uani 1 1 d . . . . .
H3HA H 0.7720 0.3804 0.3135 0.077 Uiso 1 1 calc R U . . .
H3HB H 0.7987 0.3839 0.3557 0.077 Uiso 1 1 calc R U . . .
C4H C 0.7641(2) 0.3086(2) 0.3428(2) 0.091(2) Uani 1 1 d . . . . .
H4HA H 0.7731 0.2983 0.3688 0.137 Uiso 1 1 calc R U . . .
H4HB H 0.7804 0.2861 0.3301 0.137 Uiso 1 1 calc R U . . .
H4HC H 0.7342 0.2996 0.3322 0.137 Uiso 1 1 calc R U . . .
C5H C 0.67003(13) 0.50210(18) 0.31397(11) 0.0490(10) Uani 1 1 d . . . . .
H5HA H 0.6775 0.5014 0.2909 0.059 Uiso 1 1 calc R U . . .
H5HB H 0.6598 0.4625 0.3176 0.059 Uiso 1 1 calc R U . . .
C6H C 0.63426(14) 0.5453(2) 0.30971(13) 0.0581(11) Uani 1 1 d . . . . .
H6HA H 0.6263 0.5465 0.3326 0.070 Uiso 1 1 calc R U . . .
H6HB H 0.6436 0.5850 0.3052 0.070 Uiso 1 1 calc R U . . .
C7H C 0.59651(15) 0.5278(2) 0.27818(13) 0.0654(13) Uani 1 1 d . . . . .
H7HA H 0.5872 0.4881 0.2828 0.078 Uiso 1 1 calc R U . . .
H7HB H 0.6048 0.5261 0.2555 0.078 Uiso 1 1 calc R U . . .
C8H C 0.56019(17) 0.5702(3) 0.27286(17) 0.0822(17) Uani 1 1 d . . . . .
H8HA H 0.5518 0.5719 0.2952 0.123 Uiso 1 1 calc R U . . .
H8HB H 0.5364 0.5569 0.2525 0.123 Uiso 1 1 calc R U . . .
H8HC H 0.5689 0.6093 0.2674 0.123 Uiso 1 1 calc R U . . .
C9H C 0.69992(14) 0.50430(18) 0.38105(11) 0.0493(10) Uani 1 1 d . . . . .
H9HA H 0.6882 0.4643 0.3805 0.059 Uiso 1 1 calc R U . . .
H9HB H 0.6778 0.5323 0.3826 0.059 Uiso 1 1 calc R U . . .
C10H C 0.73702(16) 0.5105(2) 0.41548(11) 0.0593(12) Uani 1 1 d . . . . .
H10G H 0.7609 0.4867 0.4131 0.071 Uiso 1 1 calc R U . . .
H10H H 0.7461 0.5520 0.4187 0.071 Uiso 1 1 calc R U . . .
C11H C 0.72496(19) 0.4904(2) 0.44855(13) 0.0718(14) Uani 1 1 d . . . . .
H11G H 0.6979 0.5087 0.4480 0.086 Uiso 1 1 calc R U . . .
H11H H 0.7464 0.5042 0.4709 0.086 Uiso 1 1 calc R U . . .
C12H C 0.72086(18) 0.4240(3) 0.45057(16) 0.0789(16) Uani 1 1 d . . . . .
H12J H 0.7006 0.4098 0.4280 0.118 Uiso 1 1 calc R U . . .
H12K H 0.7111 0.4139 0.4715 0.118 Uiso 1 1 calc R U . . .
H12L H 0.7483 0.4058 0.4535 0.118 Uiso 1 1 calc R U . . .
C13H C 0.72289(13) 0.57830(17) 0.34415(11) 0.0467(9) Uani 1 1 d . . . . .
H13G H 0.7007 0.6036 0.3484 0.056 Uiso 1 1 calc R U . . .
H13H H 0.7488 0.5849 0.3646 0.056 Uiso 1 1 calc R U . . .
C14H C 0.73091(14) 0.59791(18) 0.30900(11) 0.0502(10) Uani 1 1 d . . . . .
H14G H 0.7578 0.5814 0.3076 0.060 Uiso 1 1 calc R U . . .
H14H H 0.7082 0.5836 0.2877 0.060 Uiso 1 1 calc R U . . .
C15H C 0.73258(16) 0.66435(19) 0.30837(12) 0.0570(11) Uani 1 1 d . . . . .
H15G H 0.7042 0.6802 0.3058 0.068 Uiso 1 1 calc R U . . .
H15H H 0.7516 0.6785 0.3320 0.068 Uiso 1 1 calc R U . . .
C16H C 0.7477(2) 0.6875(2) 0.27752(14) 0.0765(15) Uani 1 1 d . . . . .
H16J H 0.7759 0.6724 0.2801 0.092 Uiso 1 1 calc R U . . .
H16K H 0.7486 0.7305 0.2784 0.092 Uiso 1 1 calc R U . . .
H16L H 0.7285 0.6748 0.2540 0.092 Uiso 1 1 calc R U . . .
Cl1I Cl 0.62187(6) 0.13891(5) 0.19556(4) 0.0905(5) Uani 1 1 d . . . . .
Cl1J Cl 0.65933(5) 0.39722(5) 0.55545(4) 0.0726(4) Uani 1 1 d . . . . .
Cl1K Cl 0.45816(4) 0.06384(6) 0.37308(4) 0.0712(4) Uani 1 1 d . . . . .
Cl1L Cl 0.78840(3) 0.82315(5) 0.37699(3) 0.0618(3) 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 O1A 1.203(6) . ?
C1A C4A 1.472(6) . ?
C1A C2A 1.514(7) . ?
C2A O2A 1.225(6) . ?
C2A C3A 1.468(6) . ?
C3A N3A 1.333(6) . ?
C3A C4A 1.394(6) . ?
N3A C31A 1.408(6) . ?
N3A H3A 0.8800 . ?
C31A C32A 1.383(7) . ?
C31A C39A 1.408(8) . ?
C32A C33A 1.409(8) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.372(10) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.389(10) . ?
C34A H34A 0.9500 . ?
C35A C39A 1.393(7) . ?
C35A C36A 1.411(10) . ?
C36A C37A 1.362(10) . ?
C36A H36A 0.9500 . ?
C37A N38A 1.378(7) . ?
C37A H37A 0.9500 . ?
N38A C39A 1.373(7) . ?
N38A H38A 0.8800 . ?
C4A N4A 1.330(5) . ?
N4A C41A 1.403(5) . ?
N4A H4A 0.8800 . ?
C41A C42A 1.394(6) . ?
C41A C49A 1.396(6) . ?
C42A C43A 1.403(7) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.369(7) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.397(7) . ?
C44A H44A 0.9500 . ?
C45A C49A 1.396(6) . ?
C45A C46A 1.422(7) . ?
C46A C47A 1.347(7) . ?
C46A H46A 0.9500 . ?
C47A N48A 1.387(6) . ?
C47A H47A 0.9500 . ?
N48A C49A 1.363(6) . ?
N48A H48A 0.8800 . ?
C1B O1B 1.198(5) . ?
C1B C4B 1.478(5) . ?
C1B C2B 1.507(6) . ?
C2B O2B 1.225(5) . ?
C2B C3B 1.482(6) . ?
C3B N3B 1.340(5) . ?
C3B C4B 1.398(6) . ?
N3B C31B 1.419(5) . ?
N3B H3B 0.8800 . ?
C31B C32B 1.378(6) . ?
C31B C39B 1.405(6) . ?
C32B C33B 1.409(6) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.376(7) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.400(7) . ?
C34B H34B 0.9500 . ?
C35B C39B 1.414(6) . ?
C35B C36B 1.430(7) . ?
C36B C37B 1.362(7) . ?
C36B H36B 0.9500 . ?
C37B N38B 1.377(6) . ?
C37B H37B 0.9500 . ?
N38B C39B 1.376(6) . ?
N38B H38B 0.8800 . ?
C4B N4B 1.346(5) . ?
N4B C41B 1.411(5) . ?
N4B H4B 0.8800 . ?
C41B C42B 1.369(6) . ?
C41B C49B 1.401(6) . ?
C42B C43B 1.412(6) . ?
C42B H42B 0.9500 . ?
C43B C44B 1.371(7) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.388(6) . ?
C44B H44B 0.9500 . ?
C45B C49B 1.413(6) . ?
C45B C46B 1.440(6) . ?
C46B C47B 1.350(7) . ?
C46B H46B 0.9500 . ?
C47B N48B 1.390(6) . ?
C47B H47B 0.9500 . ?
N48B C49B 1.377(5) . ?
N48B H48B 0.8800 . ?
C1C O1C 1.201(6) . ?
C1C C4C 1.490(6) . ?
C1C C2C 1.494(7) . ?
C2C O2C 1.222(6) . ?
C2C C3C 1.476(6) . ?
C31C C32C 1.376(6) . ?
C31C C39C 1.402(6) . ?
C31C N3C 1.425(5) . ?
C32C C33C 1.401(6) . ?
C32C H32C 0.9500 . ?
C33C C34C 1.368(7) . ?
C33C H33C 0.9500 . ?
C34C C35C 1.393(7) . ?
C34C H34C 0.9500 . ?
C35C C39C 1.418(6) . ?
C35C C36C 1.427(7) . ?
C36C C37C 1.353(7) . ?
C36C H36C 0.9500 . ?
C37C N38C 1.373(6) . ?
C37C H37C 0.9500 . ?
N38C C39C 1.370(6) . ?
N38C H38C 0.8800 . ?
C4C N4C 1.346(5) . ?
C4C C3C 1.402(6) . ?
N4C C41C 1.412(5) . ?
N4C H4C 0.8800 . ?
C3C N3C 1.342(6) . ?
N3C H3C 0.8800 . ?
C41C C42C 1.377(6) . ?
C41C C49C 1.406(6) . ?
C42C C43C 1.405(6) . ?
C42C H42C 0.9500 . ?
C43C C44C 1.369(7) . ?
C43C H43C 0.9500 . ?
C44C C45C 1.395(6) . ?
C44C H44C 0.9500 . ?
C45C C49C 1.412(6) . ?
C45C C46C 1.434(6) . ?
C46C C47C 1.352(6) . ?
C46C H46C 0.9500 . ?
C47C N48C 1.379(6) . ?
C47C H47C 0.9500 . ?
N48C C49C 1.378(5) . ?
N48C H48C 0.8800 . ?
C1D O1D 1.206(6) . ?
C1D C4D 1.471(6) . ?
C1D C2D 1.498(7) . ?
C2D O2D 1.221(6) . ?
C2D C3D 1.489(6) . ?
C3D N3D 1.328(6) . ?
C3D C4D 1.414(6) . ?
N3D C31D 1.416(5) . ?
N3D H3D 0.8800 . ?
C31D C39D 1.390(7) . ?
C31D C32D 1.398(6) . ?
C32D C33D 1.401(7) . ?
C32D H32D 0.9500 . ?
C33D C34D 1.351(8) . ?
C33D H33D 0.9500 . ?
C34D C35D 1.412(8) . ?
C34D H34D 0.9500 . ?
C35D C39D 1.416(6) . ?
C35D C36D 1.417(8) . ?
C36D C37D 1.359(8) . ?
C36D H36D 0.9500 . ?
C37D N38D 1.379(6) . ?
C37D H37D 0.9500 . ?
N38D C39D 1.366(6) . ?
N38D H38D 0.8800 . ?
C4D N4D 1.352(5) . ?
N4D C41D 1.397(5) . ?
N4D H4D 0.8800 . ?
C41D C42D 1.380(6) . ?
C41D C49D 1.398(6) . ?
C42D C43D 1.402(7) . ?
C42D H42D 0.9500 . ?
C43D C44D 1.359(7) . ?
C43D H43D 0.9500 . ?
C44D C45D 1.406(7) . ?
C44D H44D 0.9500 . ?
C45D C49D 1.417(6) . ?
C45D C46D 1.418(7) . ?
C46D C47D 1.353(7) . ?
C46D H46D 0.9500 . ?
C47D N48D 1.375(6) . ?
C47D H47D 0.9500 . ?
N48D C49D 1.377(5) . ?
N48D H48D 0.8800 . ?
N1E C9E 1.501(5) . ?
N1E C1E 1.519(6) . ?
N1E C5E 1.523(5) . ?
N1E C13E 1.553(6) . ?
C1E C2E 1.486(7) . ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
C2E C3E 1.492(8) . ?
C2E H2EA 0.9900 . ?
C2E H2EB 0.9900 . ?
C3E C4E 1.527(10) . ?
C3E H3EA 0.9900 . ?
C3E H3EB 0.9900 . ?
C4E H4EA 0.9800 . ?
C4E H4EB 0.9800 . ?
C4E H4EC 0.9800 . ?
C5E C6E 1.496(6) . ?
C5E H5EA 0.9900 . ?
C5E H5EB 0.9900 . ?
C6E C7E 1.481(6) . ?
C6E H6EA 0.9900 . ?
C6E H6EB 0.9900 . ?
C7E C8E 1.491(7) . ?
C7E H7EA 0.9900 . ?
C7E H7EB 0.9900 . ?
C8E H8EA 0.9800 . ?
C8E H8EB 0.9800 . ?
C8E H8EC 0.9800 . ?
C9E C10E 1.499(7) . ?
C9E H9EA 0.9900 . ?
C9E H9EB 0.9900 . ?
C10E C11E 1.485(7) . ?
C10E H10A 0.9900 . ?
C10E H10B 0.9900 . ?
C11E C12E 1.497(8) . ?
C11E H11A 0.9900 . ?
C11E H11B 0.9900 . ?
C12E H12A 0.9800 . ?
C12E H12B 0.9800 . ?
C12E H12C 0.9800 . ?
C13E C14E 1.489(7) . ?
C13E H13A 0.9900 . ?
C13E H13B 0.9900 . ?
C14E C15E 1.511(7) . ?
C14E H14A 0.9900 . ?
C14E H14B 0.9900 . ?
C15E C16E 1.477(8) . ?
C15E H15A 0.9900 . ?
C15E H15B 0.9900 . ?
C16E H16A 0.9800 . ?
C16E H16B 0.9800 . ?
C16E H16C 0.9800 . ?
N1F C9F 1.503(6) . ?
N1F C1F 1.525(5) . ?
N1F C13F 1.526(6) . ?
N1F C5F 1.555(5) . ?
C1F C2F 1.510(7) . ?
C1F H1FA 0.9900 . ?
C1F H1FB 0.9900 . ?
C2F C3F 1.522(7) . ?
C2F H2FA 0.9900 . ?
C2F H2FB 0.9900 . ?
C3F C4F 1.487(8) . ?
C3F H3FA 0.9900 . ?
C3F H3FB 0.9900 . ?
C4F H4FA 0.9800 . ?
C4F H4FB 0.9800 . ?
C4F H4FC 0.9800 . ?
C5F C6F 1.497(6) . ?
C5F H5FA 0.9900 . ?
C5F H5FB 0.9900 . ?
C6F C7F 1.527(7) . ?
C6F H6FA 0.9900 . ?
C6F H6FB 0.9900 . ?
C7F C8F 1.521(7) . ?
C7F H7FA 0.9900 . ?
C7F H7FB 0.9900 . ?
C8F H8FA 0.9800 . ?
C8F H8FB 0.9800 . ?
C8F H8FC 0.9800 . ?
C9F C10F 1.510(6) . ?
C9F H9FA 0.9900 . ?
C9F H9FB 0.9900 . ?
C10F C11F 1.509(7) . ?
C10F H10C 0.9900 . ?
C10F H10D 0.9900 . ?
C11F C12F 1.520(7) . ?
C11F H11C 0.9900 . ?
C11F H11D 0.9900 . ?
C12F H12D 0.9800 . ?
C12F H12E 0.9800 . ?
C12F H12F 0.9800 . ?
C13F C14F 1.489(6) . ?
C13F H13C 0.9900 . ?
C13F H13D 0.9900 . ?
C14F C15F 1.501(6) . ?
C14F H14C 0.9900 . ?
C14F H14D 0.9900 . ?
C15F C16F 1.498(7) . ?
C15F H15C 0.9900 . ?
C15F H15D 0.9900 . ?
C16F H16D 0.9800 . ?
C16F H16E 0.9800 . ?
C16F H16F 0.9800 . ?
N1G C1G 1.508(5) . ?
N1G C5G 1.512(5) . ?
N1G C13G 1.522(5) . ?
N1G C9G 1.536(5) . ?
C1G C2G 1.501(6) . ?
C1G H1GA 0.9900 . ?
C1G H1GB 0.9900 . ?
C2G C3G 1.522(6) . ?
C2G H2GA 0.9900 . ?
C2G H2GB 0.9900 . ?
C3G C4G 1.485(7) . ?
C3G H3GA 0.9900 . ?
C3G H3GB 0.9900 . ?
C4G H4GA 0.9800 . ?
C4G H4GB 0.9800 . ?
C4G H4GC 0.9800 . ?
C5G C6G 1.518(6) . ?
C5G H5GA 0.9900 . ?
C5G H5GB 0.9900 . ?
C6G C7G 1.491(7) . ?
C6G H6GA 0.9900 . ?
C6G H6GB 0.9900 . ?
C7G C8G 1.496(7) . ?
C7G H7GA 0.9900 . ?
C7G H7GB 0.9900 . ?
C8G H8GA 0.9800 . ?
C8G H8GB 0.9800 . ?
C8G H8GC 0.9800 . ?
C9G C10G 1.511(6) . ?
C9G H9GA 0.9900 . ?
C9G H9GB 0.9900 . ?
C10G C11G 1.513(6) . ?
C10G H10E 0.9900 . ?
C10G H10F 0.9900 . ?
C11G C12G 1.517(7) . ?
C11G H11E 0.9900 . ?
C11G H11F 0.9900 . ?
C12G H12G 0.9800 . ?
C12G H12H 0.9800 . ?
C12G H12I 0.9800 . ?
C13G C14G 1.520(5) . ?
C13G H13E 0.9900 . ?
C13G H13F 0.9900 . ?
C14G C15G 1.514(6) . ?
C14G H14E 0.9900 . ?
C14G H14F 0.9900 . ?
C15G C16G 1.514(6) . ?
C15G H15E 0.9900 . ?
C15G H15F 0.9900 . ?
C16G H16G 0.9800 . ?
C16G H16H 0.9800 . ?
C16G H16I 0.9800 . ?
N1H C1H 1.510(5) . ?
N1H C9H 1.519(5) . ?
N1H C13H 1.520(5) . ?
N1H C5H 1.527(5) . ?
C1H C2H 1.502(6) . ?
C1H H1HA 0.9900 . ?
C1H H1HB 0.9900 . ?
C2H C3H 1.511(6) . ?
C2H H2HA 0.9900 . ?
C2H H2HB 0.9900 . ?
C3H C4H 1.498(7) . ?
C3H H3HA 0.9900 . ?
C3H H3HB 0.9900 . ?
C4H H4HA 0.9800 . ?
C4H H4HB 0.9800 . ?
C4H H4HC 0.9800 . ?
C5H C6H 1.519(6) . ?
C5H H5HA 0.9900 . ?
C5H H5HB 0.9900 . ?
C6H C7H 1.515(6) . ?
C6H H6HA 0.9900 . ?
C6H H6HB 0.9900 . ?
C7H C8H 1.517(7) . ?
C7H H7HA 0.9900 . ?
C7H H7HB 0.9900 . ?
C8H H8HA 0.9800 . ?
C8H H8HB 0.9800 . ?
C8H H8HC 0.9800 . ?
C9H C10H 1.522(6) . ?
C9H H9HA 0.9900 . ?
C9H H9HB 0.9900 . ?
C10H C11H 1.511(6) . ?
C10H H10G 0.9900 . ?
C10H H10H 0.9900 . ?
C11H C12H 1.525(7) . ?
C11H H11G 0.9900 . ?
C11H H11H 0.9900 . ?
C12H H12J 0.9800 . ?
C12H H12K 0.9800 . ?
C12H H12L 0.9800 . ?
C13H C14H 1.517(6) . ?
C13H H13G 0.9900 . ?
C13H H13H 0.9900 . ?
C14H C15H 1.517(6) . ?
C14H H14G 0.9900 . ?
C14H H14H 0.9900 . ?
C15H C16H 1.513(7) . ?
C15H H15G 0.9900 . ?
C15H H15H 0.9900 . ?
C16H H16J 0.9800 . ?
C16H H16K 0.9800 . ?
C16H H16L 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A C1A C4A 137.0(4) . . ?
O1A C1A C2A 135.4(4) . . ?
C4A C1A C2A 87.4(4) . . ?
O2A C2A C3A 137.5(5) . . ?
O2A C2A C1A 134.6(5) . . ?
C3A C2A C1A 87.9(3) . . ?
N3A C3A C4A 127.8(4) . . ?
N3A C3A C2A 139.7(4) . . ?
C4A C3A C2A 92.3(4) . . ?
C3A N3A C31A 128.7(4) . . ?
C3A N3A H3A 115.7 . . ?
C31A N3A H3A 115.7 . . ?
C32A C31A C39A 117.3(5) . . ?
C32A C31A N3A 124.4(5) . . ?
C39A C31A N3A 118.3(5) . . ?
C31A C32A C33A 120.3(7) . . ?
C31A C32A H32A 119.9 . . ?
C33A C32A H32A 119.9 . . ?
C34A C33A C32A 122.0(7) . . ?
C34A C33A H33A 119.0 . . ?
C32A C33A H33A 119.0 . . ?
C33A C34A C35A 118.5(6) . . ?
C33A C34A H34A 120.8 . . ?
C35A C34A H34A 120.8 . . ?
C34A C35A C39A 119.9(7) . . ?
C34A C35A C36A 133.5(6) . . ?
C39A C35A C36A 106.6(7) . . ?
C37A C36A C35A 108.0(6) . . ?
C37A C36A H36A 126.0 . . ?
C35A C36A H36A 126.0 . . ?
C36A C37A N38A 108.7(7) . . ?
C36A C37A H37A 125.7 . . ?
N38A C37A H37A 125.7 . . ?
C39A N38A C37A 108.4(5) . . ?
C39A N38A H38A 125.8 . . ?
C37A N38A H38A 125.8 . . ?
N38A C39A C35A 108.2(6) . . ?
N38A C39A C31A 129.6(4) . . ?
C35A C39A C31A 122.1(6) . . ?
N4A C4A C3A 130.8(4) . . ?
N4A C4A C1A 136.8(4) . . ?
C3A C4A C1A 92.4(4) . . ?
C4A N4A C41A 127.1(4) . . ?
C4A N4A H4A 116.5 . . ?
C41A N4A H4A 116.5 . . ?
C42A C41A C49A 117.2(4) . . ?
C42A C41A N4A 123.5(4) . . ?
C49A C41A N4A 119.3(4) . . ?
C41A C42A C43A 120.1(5) . . ?
C41A C42A H42A 120.0 . . ?
C43A C42A H42A 120.0 . . ?
C44A C43A C42A 122.2(5) . . ?
C44A C43A H43A 118.9 . . ?
C42A C43A H43A 118.9 . . ?
C43A C44A C45A 118.7(4) . . ?
C43A C44A H44A 120.7 . . ?
C45A C44A H44A 120.7 . . ?
C49A C45A C44A 119.2(5) . . ?
C49A C45A C46A 106.4(4) . . ?
C44A C45A C46A 134.4(5) . . ?
C47A C46A C45A 107.6(4) . . ?
C47A C46A H46A 126.2 . . ?
C45A C46A H46A 126.2 . . ?
C46A C47A N48A 109.5(5) . . ?
C46A C47A H47A 125.2 . . ?
N48A C47A H47A 125.2 . . ?
C49A N48A C47A 107.9(4) . . ?
C49A N48A H48A 126.0 . . ?
C47A N48A H48A 126.0 . . ?
N48A C49A C41A 128.8(4) . . ?
N48A C49A C45A 108.6(4) . . ?
C41A C49A C45A 122.6(4) . . ?
O1B C1B C4B 138.9(4) . . ?
O1B C1B C2B 133.6(4) . . ?
C4B C1B C2B 87.4(3) . . ?
O2B C2B C3B 137.8(4) . . ?
O2B C2B C1B 133.9(4) . . ?
C3B C2B C1B 88.3(3) . . ?
N3B C3B C4B 128.7(4) . . ?
N3B C3B C2B 139.8(4) . . ?
C4B C3B C2B 91.4(4) . . ?
C3B N3B C31B 129.1(4) . . ?
C3B N3B H3B 115.5 . . ?
C31B N3B H3B 115.5 . . ?
C32B C31B C39B 118.2(4) . . ?
C32B C31B N3B 123.4(4) . . ?
C39B C31B N3B 118.4(4) . . ?
C31B C32B C33B 120.4(4) . . ?
C31B C32B H32B 119.8 . . ?
C33B C32B H32B 119.8 . . ?
C34B C33B C32B 122.2(4) . . ?
C34B C33B H33B 118.9 . . ?
C32B C33B H33B 118.9 . . ?
C33B C34B C35B 118.2(4) . . ?
C33B C34B H34B 120.9 . . ?
C35B C34B H34B 120.9 . . ?
C34B C35B C39B 119.8(5) . . ?
C34B C35B C36B 134.1(5) . . ?
C39B C35B C36B 106.1(4) . . ?
C37B C36B C35B 107.1(4) . . ?
C37B C36B H36B 126.4 . . ?
C35B C36B H36B 126.4 . . ?
C36B C37B N38B 110.4(5) . . ?
C36B C37B H37B 124.8 . . ?
N38B C37B H37B 124.8 . . ?
C39B N38B C37B 107.8(4) . . ?
C39B N38B H38B 126.1 . . ?
C37B N38B H38B 126.1 . . ?
N38B C39B C31B 130.3(4) . . ?
N38B C39B C35B 108.5(4) . . ?
C31B C39B C35B 121.2(4) . . ?
N4B C4B C3B 129.2(4) . . ?
N4B C4B C1B 138.0(4) . . ?
C3B C4B C1B 92.8(3) . . ?
C4B N4B C41B 127.5(4) . . ?
C4B N4B H4B 116.2 . . ?
C41B N4B H4B 116.2 . . ?
C42B C41B C49B 117.4(4) . . ?
C42B C41B N4B 124.0(4) . . ?
C49B C41B N4B 118.6(4) . . ?
C41B C42B C43B 120.9(4) . . ?
C41B C42B H42B 119.6 . . ?
C43B C42B H42B 119.6 . . ?
C44B C43B C42B 122.0(4) . . ?
C44B C43B H43B 119.0 . . ?
C42B C43B H43B 119.0 . . ?
C43B C44B C45B 118.0(4) . . ?
C43B C44B H44B 121.0 . . ?
C45B C44B H44B 121.0 . . ?
C44B C45B C49B 120.0(4) . . ?
C44B C45B C46B 134.1(4) . . ?
C49B C45B C46B 105.9(4) . . ?
C47B C46B C45B 107.7(4) . . ?
C47B C46B H46B 126.2 . . ?
C45B C46B H46B 126.2 . . ?
C46B C47B N48B 110.1(4) . . ?
C46B C47B H47B 125.0 . . ?
N48B C47B H47B 125.0 . . ?
C49B N48B C47B 107.8(4) . . ?
C49B N48B H48B 126.1 . . ?
C47B N48B H48B 126.1 . . ?
N48B C49B C41B 129.8(4) . . ?
N48B C49B C45B 108.6(4) . . ?
C41B C49B C45B 121.6(4) . . ?
O1C C1C C4C 137.8(5) . . ?
O1C C1C C2C 134.7(4) . . ?
C4C C1C C2C 87.5(4) . . ?
O2C C2C C3C 136.8(5) . . ?
O2C C2C C1C 134.3(5) . . ?
C3C C2C C1C 88.9(4) . . ?
C32C C31C C39C 118.4(4) . . ?
C32C C31C N3C 123.5(4) . . ?
C39C C31C N3C 118.2(4) . . ?
C31C C32C C33C 120.2(5) . . ?
C31C C32C H32C 119.9 . . ?
C33C C32C H32C 119.9 . . ?
C34C C33C C32C 122.4(5) . . ?
C34C C33C H33C 118.8 . . ?
C32C C33C H33C 118.8 . . ?
C33C C34C C35C 118.7(4) . . ?
C33C C34C H34C 120.7 . . ?
C35C C34C H34C 120.7 . . ?
C34C C35C C39C 119.4(4) . . ?
C34C C35C C36C 135.1(5) . . ?
C39C C35C C36C 105.5(4) . . ?
C37C C36C C35C 108.2(5) . . ?
C37C C36C H36C 125.9 . . ?
C35C C36C H36C 125.9 . . ?
C36C C37C N38C 109.4(5) . . ?
C36C C37C H37C 125.3 . . ?
N38C C37C H37C 125.3 . . ?
C39C N38C C37C 108.8(4) . . ?
C39C N38C H38C 125.6 . . ?
C37C N38C H38C 125.6 . . ?
N38C C39C C31C 130.9(4) . . ?
N38C C39C C35C 108.1(4) . . ?
C31C C39C C35C 121.0(4) . . ?
N4C C4C C3C 129.4(4) . . ?
N4C C4C C1C 138.7(4) . . ?
C3C C4C C1C 91.9(4) . . ?
C4C N4C C41C 128.5(4) . . ?
C4C N4C H4C 115.8 . . ?
C41C N4C H4C 115.8 . . ?
N3C C3C C4C 128.4(4) . . ?
N3C C3C C2C 139.9(4) . . ?
C4C C3C C2C 91.6(4) . . ?
C3C N3C C31C 128.7(4) . . ?
C3C N3C H3C 115.7 . . ?
C31C N3C H3C 115.7 . . ?
C42C C41C C49C 117.2(4) . . ?
C42C C41C N4C 123.8(4) . . ?
C49C C41C N4C 119.1(4) . . ?
C41C C42C C43C 120.7(4) . . ?
C41C C42C H42C 119.7 . . ?
C43C C42C H42C 119.7 . . ?
C44C C43C C42C 122.7(4) . . ?
C44C C43C H43C 118.7 . . ?
C42C C43C H43C 118.7 . . ?
C43C C44C C45C 117.8(4) . . ?
C43C C44C H44C 121.1 . . ?
C45C C44C H44C 121.1 . . ?
C44C C45C C49C 119.8(4) . . ?
C44C C45C C46C 133.7(4) . . ?
C49C C45C C46C 106.5(4) . . ?
C47C C46C C45C 107.1(4) . . ?
C47C C46C H46C 126.4 . . ?
C45C C46C H46C 126.4 . . ?
C46C C47C N48C 110.4(4) . . ?
C46C C47C H47C 124.8 . . ?
N48C C47C H47C 124.8 . . ?
C49C N48C C47C 108.2(4) . . ?
C49C N48C H48C 125.9 . . ?
C47C N48C H48C 125.9 . . ?
N48C C49C C41C 130.3(4) . . ?
N48C C49C C45C 107.9(4) . . ?
C41C C49C C45C 121.8(4) . . ?
O1D C1D C4D 137.9(5) . . ?
O1D C1D C2D 134.3(5) . . ?
C4D C1D C2D 87.8(4) . . ?
O2D C2D C3D 136.6(5) . . ?
O2D C2D C1D 134.4(5) . . ?
C3D C2D C1D 88.9(4) . . ?
N3D C3D C4D 129.3(4) . . ?
N3D C3D C2D 140.4(4) . . ?
C4D C3D C2D 90.3(4) . . ?
C3D N3D C31D 129.2(4) . . ?
C3D N3D H3D 115.4 . . ?
C31D N3D H3D 115.4 . . ?
C39D C31D C32D 117.6(4) . . ?
C39D C31D N3D 118.2(4) . . ?
C32D C31D N3D 124.1(5) . . ?
C31D C32D C33D 119.6(5) . . ?
C31D C32D H32D 120.2 . . ?
C33D C32D H32D 120.2 . . ?
C34D C33D C32D 123.0(5) . . ?
C34D C33D H33D 118.5 . . ?
C32D C33D H33D 118.5 . . ?
C33D C34D C35D 119.2(5) . . ?
C33D C34D H34D 120.4 . . ?
C35D C34D H34D 120.4 . . ?
C34D C35D C39D 117.9(5) . . ?
C34D C35D C36D 134.5(5) . . ?
C39D C35D C36D 107.5(5) . . ?
C37D C36D C35D 106.9(5) . . ?
C37D C36D H36D 126.5 . . ?
C35D C36D H36D 126.5 . . ?
C36D C37D N38D 109.5(5) . . ?
C36D C37D H37D 125.2 . . ?
N38D C37D H37D 125.2 . . ?
C39D N38D C37D 109.3(4) . . ?
C39D N38D H38D 125.3 . . ?
C37D N38D H38D 125.3 . . ?
N38D C39D C31D 130.5(4) . . ?
N38D C39D C35D 106.7(4) . . ?
C31D C39D C35D 122.7(5) . . ?
N4D C4D C3D 129.1(4) . . ?
N4D C4D C1D 137.9(4) . . ?
C3D C4D C1D 92.9(4) . . ?
C4D N4D C41D 127.9(4) . . ?
C4D N4D H4D 116.1 . . ?
C41D N4D H4D 116.1 . . ?
C42D C41D N4D 124.1(4) . . ?
C42D C41D C49D 117.1(4) . . ?
N4D C41D C49D 118.8(4) . . ?
C41D C42D C43D 121.3(5) . . ?
C41D C42D H42D 119.4 . . ?
C43D C42D H42D 119.4 . . ?
C44D C43D C42D 121.5(5) . . ?
C44D C43D H43D 119.2 . . ?
C42D C43D H43D 119.2 . . ?
C43D C44D C45D 119.5(5) . . ?
C43D C44D H44D 120.2 . . ?
C45D C44D H44D 120.2 . . ?
C44D C45D C49D 118.2(5) . . ?
C44D C45D C46D 135.4(5) . . ?
C49D C45D C46D 106.4(4) . . ?
C47D C46D C45D 107.9(4) . . ?
C47D C46D H46D 126.0 . . ?
C45D C46D H46D 126.0 . . ?
C46D C47D N48D 109.6(4) . . ?
C46D C47D H47D 125.2 . . ?
N48D C47D H47D 125.2 . . ?
C47D N48D C49D 108.8(4) . . ?
C47D N48D H48D 125.6 . . ?
C49D N48D H48D 125.6 . . ?
N48D C49D C41D 130.3(4) . . ?
N48D C49D C45D 107.3(4) . . ?
C41D C49D C45D 122.3(4) . . ?
C9E N1E C1E 111.3(4) . . ?
C9E N1E C5E 109.1(3) . . ?
C1E N1E C5E 109.5(4) . . ?
C9E N1E C13E 108.9(4) . . ?
C1E N1E C13E 108.0(3) . . ?
C5E N1E C13E 110.1(4) . . ?
C2E C1E N1E 117.4(4) . . ?
C2E C1E H1EA 108.0 . . ?
N1E C1E H1EA 108.0 . . ?
C2E C1E H1EB 108.0 . . ?
N1E C1E H1EB 108.0 . . ?
H1EA C1E H1EB 107.2 . . ?
C1E C2E C3E 114.2(5) . . ?
C1E C2E H2EA 108.7 . . ?
C3E C2E H2EA 108.7 . . ?
C1E C2E H2EB 108.7 . . ?
C3E C2E H2EB 108.7 . . ?
H2EA C2E H2EB 107.6 . . ?
C2E C3E C4E 112.6(5) . . ?
C2E C3E H3EA 109.1 . . ?
C4E C3E H3EA 109.1 . . ?
C2E C3E H3EB 109.1 . . ?
C4E C3E H3EB 109.1 . . ?
H3EA C3E H3EB 107.8 . . ?
C3E C4E H4EA 109.5 . . ?
C3E C4E H4EB 109.5 . . ?
H4EA C4E H4EB 109.5 . . ?
C3E C4E H4EC 109.5 . . ?
H4EA C4E H4EC 109.5 . . ?
H4EB C4E H4EC 109.5 . . ?
C6E C5E N1E 117.9(4) . . ?
C6E C5E H5EA 107.8 . . ?
N1E C5E H5EA 107.8 . . ?
C6E C5E H5EB 107.8 . . ?
N1E C5E H5EB 107.8 . . ?
H5EA C5E H5EB 107.2 . . ?
C7E C6E C5E 112.5(4) . . ?
C7E C6E H6EA 109.1 . . ?
C5E C6E H6EA 109.1 . . ?
C7E C6E H6EB 109.1 . . ?
C5E C6E H6EB 109.1 . . ?
H6EA C6E H6EB 107.8 . . ?
C6E C7E C8E 115.7(5) . . ?
C6E C7E H7EA 108.3 . . ?
C8E C7E H7EA 108.3 . . ?
C6E C7E H7EB 108.3 . . ?
C8E C7E H7EB 108.3 . . ?
H7EA C7E H7EB 107.4 . . ?
C7E C8E H8EA 109.5 . . ?
C7E C8E H8EB 109.5 . . ?
H8EA C8E H8EB 109.5 . . ?
C7E C8E H8EC 109.5 . . ?
H8EA C8E H8EC 109.5 . . ?
H8EB C8E H8EC 109.5 . . ?
C10E C9E N1E 114.0(4) . . ?
C10E C9E H9EA 108.8 . . ?
N1E C9E H9EA 108.8 . . ?
C10E C9E H9EB 108.8 . . ?
N1E C9E H9EB 108.8 . . ?
H9EA C9E H9EB 107.6 . . ?
C11E C10E C9E 115.3(5) . . ?
C11E C10E H10A 108.4 . . ?
C9E C10E H10A 108.4 . . ?
C11E C10E H10B 108.4 . . ?
C9E C10E H10B 108.4 . . ?
H10A C10E H10B 107.5 . . ?
C10E C11E C12E 113.2(5) . . ?
C10E C11E H11A 108.9 . . ?
C12E C11E H11A 108.9 . . ?
C10E C11E H11B 108.9 . . ?
C12E C11E H11B 108.9 . . ?
H11A C11E H11B 107.7 . . ?
C11E C12E H12A 109.5 . . ?
C11E C12E H12B 109.5 . . ?
H12A C12E H12B 109.5 . . ?
C11E C12E H12C 109.5 . . ?
H12A C12E H12C 109.5 . . ?
H12B C12E H12C 109.5 . . ?
C14E C13E N1E 116.9(4) . . ?
C14E C13E H13A 108.1 . . ?
N1E C13E H13A 108.1 . . ?
C14E C13E H13B 108.1 . . ?
N1E C13E H13B 108.1 . . ?
H13A C13E H13B 107.3 . . ?
C13E C14E C15E 110.7(4) . . ?
C13E C14E H14A 109.5 . . ?
C15E C14E H14A 109.5 . . ?
C13E C14E H14B 109.5 . . ?
C15E C14E H14B 109.5 . . ?
H14A C14E H14B 108.1 . . ?
C16E C15E C14E 114.5(5) . . ?
C16E C15E H15A 108.6 . . ?
C14E C15E H15A 108.6 . . ?
C16E C15E H15B 108.6 . . ?
C14E C15E H15B 108.6 . . ?
H15A C15E H15B 107.6 . . ?
C15E C16E H16A 109.5 . . ?
C15E C16E H16B 109.5 . . ?
H16A C16E H16B 109.5 . . ?
C15E C16E H16C 109.5 . . ?
H16A C16E H16C 109.5 . . ?
H16B C16E H16C 109.5 . . ?
C9F N1F C1F 111.6(4) . . ?
C9F N1F C13F 110.2(3) . . ?
C1F N1F C13F 109.5(3) . . ?
C9F N1F C5F 108.2(3) . . ?
C1F N1F C5F 107.1(3) . . ?
C13F N1F C5F 110.2(3) . . ?
C2F C1F N1F 115.6(4) . . ?
C2F C1F H1FA 108.4 . . ?
N1F C1F H1FA 108.4 . . ?
C2F C1F H1FB 108.4 . . ?
N1F C1F H1FB 108.4 . . ?
H1FA C1F H1FB 107.4 . . ?
C1F C2F C3F 111.5(4) . . ?
C1F C2F H2FA 109.3 . . ?
C3F C2F H2FA 109.3 . . ?
C1F C2F H2FB 109.3 . . ?
C3F C2F H2FB 109.3 . . ?
H2FA C2F H2FB 108.0 . . ?
C4F C3F C2F 112.3(5) . . ?
C4F C3F H3FA 109.1 . . ?
C2F C3F H3FA 109.1 . . ?
C4F C3F H3FB 109.1 . . ?
C2F C3F H3FB 109.1 . . ?
H3FA C3F H3FB 107.9 . . ?
C3F C4F H4FA 109.5 . . ?
C3F C4F H4FB 109.5 . . ?
H4FA C4F H4FB 109.5 . . ?
C3F C4F H4FC 109.5 . . ?
H4FA C4F H4FC 109.5 . . ?
H4FB C4F H4FC 109.5 . . ?
C6F C5F N1F 116.1(4) . . ?
C6F C5F H5FA 108.3 . . ?
N1F C5F H5FA 108.3 . . ?
C6F C5F H5FB 108.3 . . ?
N1F C5F H5FB 108.3 . . ?
H5FA C5F H5FB 107.4 . . ?
C5F C6F C7F 110.6(4) . . ?
C5F C6F H6FA 109.5 . . ?
C7F C6F H6FA 109.5 . . ?
C5F C6F H6FB 109.5 . . ?
C7F C6F H6FB 109.5 . . ?
H6FA C6F H6FB 108.1 . . ?
C8F C7F C6F 113.2(4) . . ?
C8F C7F H7FA 108.9 . . ?
C6F C7F H7FA 108.9 . . ?
C8F C7F H7FB 108.9 . . ?
C6F C7F H7FB 108.9 . . ?
H7FA C7F H7FB 107.7 . . ?
C7F C8F H8FA 109.5 . . ?
C7F C8F H8FB 109.5 . . ?
H8FA C8F H8FB 109.5 . . ?
C7F C8F H8FC 109.5 . . ?
H8FA C8F H8FC 109.5 . . ?
H8FB C8F H8FC 109.5 . . ?
N1F C9F C10F 114.8(4) . . ?
N1F C9F H9FA 108.6 . . ?
C10F C9F H9FA 108.6 . . ?
N1F C9F H9FB 108.6 . . ?
C10F C9F H9FB 108.6 . . ?
H9FA C9F H9FB 107.6 . . ?
C11F C10F C9F 109.8(4) . . ?
C11F C10F H10C 109.7 . . ?
C9F C10F H10C 109.7 . . ?
C11F C10F H10D 109.7 . . ?
C9F C10F H10D 109.7 . . ?
H10C C10F H10D 108.2 . . ?
C10F C11F C12F 113.2(5) . . ?
C10F C11F H11C 108.9 . . ?
C12F C11F H11C 108.9 . . ?
C10F C11F H11D 108.9 . . ?
C12F C11F H11D 108.9 . . ?
H11C C11F H11D 107.7 . . ?
C11F C12F H12D 109.5 . . ?
C11F C12F H12E 109.5 . . ?
H12D C12F H12E 109.5 . . ?
C11F C12F H12F 109.5 . . ?
H12D C12F H12F 109.5 . . ?
H12E C12F H12F 109.5 . . ?
C14F C13F N1F 117.2(4) . . ?
C14F C13F H13C 108.0 . . ?
N1F C13F H13C 108.0 . . ?
C14F C13F H13D 108.0 . . ?
N1F C13F H13D 108.0 . . ?
H13C C13F H13D 107.2 . . ?
C13F C14F C15F 111.9(4) . . ?
C13F C14F H14C 109.2 . . ?
C15F C14F H14C 109.2 . . ?
C13F C14F H14D 109.2 . . ?
C15F C14F H14D 109.2 . . ?
H14C C14F H14D 107.9 . . ?
C16F C15F C14F 114.2(4) . . ?
C16F C15F H15C 108.7 . . ?
C14F C15F H15C 108.7 . . ?
C16F C15F H15D 108.7 . . ?
C14F C15F H15D 108.7 . . ?
H15C C15F H15D 107.6 . . ?
C15F C16F H16D 109.5 . . ?
C15F C16F H16E 109.5 . . ?
H16D C16F H16E 109.5 . . ?
C15F C16F H16F 109.5 . . ?
H16D C16F H16F 109.5 . . ?
H16E C16F H16F 109.5 . . ?
C1G N1G C5G 111.4(3) . . ?
C1G N1G C13G 109.1(3) . . ?
C5G N1G C13G 108.5(3) . . ?
C1G N1G C9G 108.2(3) . . ?
C5G N1G C9G 108.9(3) . . ?
C13G N1G C9G 110.8(3) . . ?
C2G C1G N1G 117.4(3) . . ?
C2G C1G H1GA 107.9 . . ?
N1G C1G H1GA 107.9 . . ?
C2G C1G H1GB 107.9 . . ?
N1G C1G H1GB 107.9 . . ?
H1GA C1G H1GB 107.2 . . ?
C1G C2G C3G 109.7(4) . . ?
C1G C2G H2GA 109.7 . . ?
C3G C2G H2GA 109.7 . . ?
C1G C2G H2GB 109.7 . . ?
C3G C2G H2GB 109.7 . . ?
H2GA C2G H2GB 108.2 . . ?
C4G C3G C2G 113.4(4) . . ?
C4G C3G H3GA 108.9 . . ?
C2G C3G H3GA 108.9 . . ?
C4G C3G H3GB 108.9 . . ?
C2G C3G H3GB 108.9 . . ?
H3GA C3G H3GB 107.7 . . ?
C3G C4G H4GA 109.5 . . ?
C3G C4G H4GB 109.5 . . ?
H4GA C4G H4GB 109.5 . . ?
C3G C4G H4GC 109.5 . . ?
H4GA C4G H4GC 109.5 . . ?
H4GB C4G H4GC 109.5 . . ?
N1G C5G C6G 115.6(4) . . ?
N1G C5G H5GA 108.4 . . ?
C6G C5G H5GA 108.4 . . ?
N1G C5G H5GB 108.4 . . ?
C6G C5G H5GB 108.4 . . ?
H5GA C5G H5GB 107.4 . . ?
C7G C6G C5G 112.6(4) . . ?
C7G C6G H6GA 109.1 . . ?
C5G C6G H6GA 109.1 . . ?
C7G C6G H6GB 109.1 . . ?
C5G C6G H6GB 109.1 . . ?
H6GA C6G H6GB 107.8 . . ?
C6G C7G C8G 113.2(5) . . ?
C6G C7G H7GA 108.9 . . ?
C8G C7G H7GA 108.9 . . ?
C6G C7G H7GB 108.9 . . ?
C8G C7G H7GB 108.9 . . ?
H7GA C7G H7GB 107.8 . . ?
C7G C8G H8GA 109.5 . . ?
C7G C8G H8GB 109.5 . . ?
H8GA C8G H8GB 109.5 . . ?
C7G C8G H8GC 109.5 . . ?
H8GA C8G H8GC 109.5 . . ?
H8GB C8G H8GC 109.5 . . ?
C10G C9G N1G 115.1(3) . . ?
C10G C9G H9GA 108.5 . . ?
N1G C9G H9GA 108.5 . . ?
C10G C9G H9GB 108.5 . . ?
N1G C9G H9GB 108.5 . . ?
H9GA C9G H9GB 107.5 . . ?
C9G C10G C11G 111.9(4) . . ?
C9G C10G H10E 109.2 . . ?
C11G C10G H10E 109.2 . . ?
C9G C10G H10F 109.2 . . ?
C11G C10G H10F 109.2 . . ?
H10E C10G H10F 107.9 . . ?
C10G C11G C12G 111.9(4) . . ?
C10G C11G H11E 109.2 . . ?
C12G C11G H11E 109.2 . . ?
C10G C11G H11F 109.2 . . ?
C12G C11G H11F 109.2 . . ?
H11E C11G H11F 107.9 . . ?
C11G C12G H12G 109.5 . . ?
C11G C12G H12H 109.5 . . ?
H12G C12G H12H 109.5 . . ?
C11G C12G H12I 109.5 . . ?
H12G C12G H12I 109.5 . . ?
H12H C12G H12I 109.5 . . ?
C14G C13G N1G 115.9(3) . . ?
C14G C13G H13E 108.3 . . ?
N1G C13G H13E 108.3 . . ?
C14G C13G H13F 108.3 . . ?
N1G C13G H13F 108.3 . . ?
H13E C13G H13F 107.4 . . ?
C15G C14G C13G 110.6(4) . . ?
C15G C14G H14E 109.5 . . ?
C13G C14G H14E 109.5 . . ?
C15G C14G H14F 109.5 . . ?
C13G C14G H14F 109.5 . . ?
H14E C14G H14F 108.1 . . ?
C16G C15G C14G 112.9(4) . . ?
C16G C15G H15E 109.0 . . ?
C14G C15G H15E 109.0 . . ?
C16G C15G H15F 109.0 . . ?
C14G C15G H15F 109.0 . . ?
H15E C15G H15F 107.8 . . ?
C15G C16G H16G 109.5 . . ?
C15G C16G H16H 109.5 . . ?
H16G C16G H16H 109.5 . . ?
C15G C16G H16I 109.5 . . ?
H16G C16G H16I 109.5 . . ?
H16H C16G H16I 109.5 . . ?
C1H N1H C9H 111.8(3) . . ?
C1H N1H C13H 109.4(3) . . ?
C9H N1H C13H 108.5(3) . . ?
C1H N1H C5H 108.7(3) . . ?
C9H N1H C5H 108.0(3) . . ?
C13H N1H C5H 110.3(3) . . ?
C2H C1H N1H 115.1(4) . . ?
C2H C1H H1HA 108.5 . . ?
N1H C1H H1HA 108.5 . . ?
C2H C1H H1HB 108.5 . . ?
N1H C1H H1HB 108.5 . . ?
H1HA C1H H1HB 107.5 . . ?
C1H C2H C3H 112.9(4) . . ?
C1H C2H H2HA 109.0 . . ?
C3H C2H H2HA 109.0 . . ?
C1H C2H H2HB 109.0 . . ?
C3H C2H H2HB 109.0 . . ?
H2HA C2H H2HB 107.8 . . ?
C4H C3H C2H 113.2(5) . . ?
C4H C3H H3HA 108.9 . . ?
C2H C3H H3HA 108.9 . . ?
C4H C3H H3HB 108.9 . . ?
C2H C3H H3HB 108.9 . . ?
H3HA C3H H3HB 107.8 . . ?
C3H C4H H4HA 109.5 . . ?
C3H C4H H4HB 109.5 . . ?
H4HA C4H H4HB 109.5 . . ?
C3H C4H H4HC 109.5 . . ?
H4HA C4H H4HC 109.5 . . ?
H4HB C4H H4HC 109.5 . . ?
C6H C5H N1H 115.6(3) . . ?
C6H C5H H5HA 108.4 . . ?
N1H C5H H5HA 108.4 . . ?
C6H C5H H5HB 108.4 . . ?
N1H C5H H5HB 108.4 . . ?
H5HA C5H H5HB 107.4 . . ?
C7H C6H C5H 110.7(4) . . ?
C7H C6H H6HA 109.5 . . ?
C5H C6H H6HA 109.5 . . ?
C7H C6H H6HB 109.5 . . ?
C5H C6H H6HB 109.5 . . ?
H6HA C6H H6HB 108.1 . . ?
C6H C7H C8H 112.3(4) . . ?
C6H C7H H7HA 109.2 . . ?
C8H C7H H7HA 109.2 . . ?
C6H C7H H7HB 109.2 . . ?
C8H C7H H7HB 109.2 . . ?
H7HA C7H H7HB 107.9 . . ?
C7H C8H H8HA 109.5 . . ?
C7H C8H H8HB 109.5 . . ?
H8HA C8H H8HB 109.5 . . ?
C7H C8H H8HC 109.5 . . ?
H8HA C8H H8HC 109.5 . . ?
H8HB C8H H8HC 109.5 . . ?
N1H C9H C10H 115.3(4) . . ?
N1H C9H H9HA 108.4 . . ?
C10H C9H H9HA 108.4 . . ?
N1H C9H H9HB 108.4 . . ?
C10H C9H H9HB 108.4 . . ?
H9HA C9H H9HB 107.5 . . ?
C11H C10H C9H 110.3(4) . . ?
C11H C10H H10G 109.6 . . ?
C9H C10H H10G 109.6 . . ?
C11H C10H H10H 109.6 . . ?
C9H C10H H10H 109.6 . . ?
H10G C10H H10H 108.1 . . ?
C10H C11H C12H 113.2(5) . . ?
C10H C11H H11G 108.9 . . ?
C12H C11H H11G 108.9 . . ?
C10H C11H H11H 108.9 . . ?
C12H C11H H11H 108.9 . . ?
H11G C11H H11H 107.7 . . ?
C11H C12H H12J 109.5 . . ?
C11H C12H H12K 109.5 . . ?
H12J C12H H12K 109.5 . . ?
C11H C12H H12L 109.5 . . ?
H12J C12H H12L 109.5 . . ?
H12K C12H H12L 109.5 . . ?
C14H C13H N1H 115.9(3) . . ?
C14H C13H H13G 108.3 . . ?
N1H C13H H13G 108.3 . . ?
C14H C13H H13H 108.3 . . ?
N1H C13H H13H 108.3 . . ?
H13G C13H H13H 107.4 . . ?
C15H C14H C13H 109.0(4) . . ?
C15H C14H H14G 109.9 . . ?
C13H C14H H14G 109.9 . . ?
C15H C14H H14H 109.9 . . ?
C13H C14H H14H 109.9 . . ?
H14G C14H H14H 108.3 . . ?
C16H C15H C14H 112.6(4) . . ?
C16H C15H H15G 109.1 . . ?
C14H C15H H15G 109.1 . . ?
C16H C15H H15H 109.1 . . ?
C14H C15H H15H 109.1 . . ?
H15G C15H H15H 107.8 . . ?
C15H C16H H16J 109.5 . . ?
C15H C16H H16K 109.5 . . ?
H16J C16H H16K 109.5 . . ?
C15H C16H H16L 109.5 . . ?
H16J C16H H16L 109.5 . . ?
H16K C16H H16L 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1A C1A C2A O2A 4.3(10) . . . . ?
C4A C1A C2A O2A -179.0(6) . . . . ?
O1A C1A C2A C3A -175.0(6) . . . . ?
C4A C1A C2A C3A 1.7(3) . . . . ?
O2A C2A C3A N3A -5.5(11) . . . . ?
C1A C2A C3A N3A 173.8(6) . . . . ?
O2A C2A C3A C4A 179.0(6) . . . . ?
C1A C2A C3A C4A -1.8(4) . . . . ?
C4A C3A N3A C31A -178.9(4) . . . . ?
C2A C3A N3A C31A 6.8(9) . . . . ?
C3A N3A C31A C32A 12.3(8) . . . . ?
C3A N3A C31A C39A -169.5(4) . . . . ?
C39A C31A C32A C33A -0.8(7) . . . . ?
N3A C31A C32A C33A 177.5(5) . . . . ?
C31A C32A C33A C34A 0.9(9) . . . . ?
C32A C33A C34A C35A -0.2(9) . . . . ?
C33A C34A C35A C39A -0.5(8) . . . . ?
C33A C34A C35A C36A -178.7(6) . . . . ?
C34A C35A C36A C37A 176.9(6) . . . . ?
C39A C35A C36A C37A -1.5(7) . . . . ?
C35A C36A C37A N38A 1.2(7) . . . . ?
C36A C37A N38A C39A -0.4(7) . . . . ?
C37A N38A C39A C35A -0.6(6) . . . . ?
C37A N38A C39A C31A -178.3(5) . . . . ?
C34A C35A C39A N38A -177.4(5) . . . . ?
C36A C35A C39A N38A 1.2(6) . . . . ?
C34A C35A C39A C31A 0.6(8) . . . . ?
C36A C35A C39A C31A 179.2(5) . . . . ?
C32A C31A C39A N38A 177.6(5) . . . . ?
N3A C31A C39A N38A -0.8(8) . . . . ?
C32A C31A C39A C35A 0.1(7) . . . . ?
N3A C31A C39A C35A -178.3(4) . . . . ?
N3A C3A C4A N4A 3.2(8) . . . . ?
C2A C3A C4A N4A 179.5(5) . . . . ?
N3A C3A C4A C1A -174.5(4) . . . . ?
C2A C3A C4A C1A 1.9(4) . . . . ?
O1A C1A C4A N4A -2.7(10) . . . . ?
C2A C1A C4A N4A -179.2(5) . . . . ?
O1A C1A C4A C3A 174.8(6) . . . . ?
C2A C1A C4A C3A -1.8(4) . . . . ?
C3A C4A N4A C41A 179.9(4) . . . . ?
C1A C4A N4A C41A -3.5(9) . . . . ?
C4A N4A C41A C42A -36.2(7) . . . . ?
C4A N4A C41A C49A 143.3(5) . . . . ?
C49A C41A C42A C43A -1.4(6) . . . . ?
N4A C41A C42A C43A 178.1(4) . . . . ?
C41A C42A C43A C44A 0.4(7) . . . . ?
C42A C43A C44A C45A 0.2(7) . . . . ?
C43A C44A C45A C49A 0.3(7) . . . . ?
C43A C44A C45A C46A -178.7(5) . . . . ?
C49A C45A C46A C47A 0.8(5) . . . . ?
C44A C45A C46A C47A 179.9(5) . . . . ?
C45A C46A C47A N48A -0.3(6) . . . . ?
C46A C47A N48A C49A -0.3(6) . . . . ?
C47A N48A C49A C41A -177.9(4) . . . . ?
C47A N48A C49A C45A 0.7(5) . . . . ?
C42A C41A C49A N48A -179.5(4) . . . . ?
N4A C41A C49A N48A 0.9(7) . . . . ?
C42A C41A C49A C45A 2.0(6) . . . . ?
N4A C41A C49A C45A -177.6(4) . . . . ?
C44A C45A C49A N48A 179.8(4) . . . . ?
C46A C45A C49A N48A -0.9(5) . . . . ?
C44A C45A C49A C41A -1.4(7) . . . . ?
C46A C45A C49A C41A 177.9(4) . . . . ?
O1B C1B C2B O2B -1.1(9) . . . . ?
C4B C1B C2B O2B 179.1(5) . . . . ?
O1B C1B C2B C3B 179.3(6) . . . . ?
C4B C1B C2B C3B -0.5(3) . . . . ?
O2B C2B C3B N3B -0.1(10) . . . . ?
C1B C2B C3B N3B 179.5(5) . . . . ?
O2B C2B C3B C4B -179.1(6) . . . . ?
C1B C2B C3B C4B 0.5(3) . . . . ?
C4B C3B N3B C31B 179.5(4) . . . . ?
C2B C3B N3B C31B 0.8(8) . . . . ?
C3B N3B C31B C32B 2.7(7) . . . . ?
C3B N3B C31B C39B -177.0(4) . . . . ?
C39B C31B C32B C33B 0.5(6) . . . . ?
N3B C31B C32B C33B -179.1(4) . . . . ?
C31B C32B C33B C34B 0.2(7) . . . . ?
C32B C33B C34B C35B -1.0(7) . . . . ?
C33B C34B C35B C39B 1.2(7) . . . . ?
C33B C34B C35B C36B -179.7(5) . . . . ?
C34B C35B C36B C37B -179.8(5) . . . . ?
C39B C35B C36B C37B -0.6(6) . . . . ?
C35B C36B C37B N38B 0.4(6) . . . . ?
C36B C37B N38B C39B -0.1(6) . . . . ?
C37B N38B C39B C31B -179.8(5) . . . . ?
C37B N38B C39B C35B -0.2(5) . . . . ?
C32B C31B C39B N38B 179.2(4) . . . . ?
N3B C31B C39B N38B -1.2(7) . . . . ?
C32B C31B C39B C35B -0.4(6) . . . . ?
N3B C31B C39B C35B 179.3(4) . . . . ?
C34B C35B C39B N38B 179.9(4) . . . . ?
C36B C35B C39B N38B 0.5(5) . . . . ?
C34B C35B C39B C31B -0.5(7) . . . . ?
C36B C35B C39B C31B -179.9(4) . . . . ?
N3B C3B C4B N4B 1.7(8) . . . . ?
C2B C3B C4B N4B -179.1(4) . . . . ?
N3B C3B C4B C1B -179.7(4) . . . . ?
C2B C3B C4B C1B -0.5(3) . . . . ?
O1B C1B C4B N4B -0.9(10) . . . . ?
C2B C1B C4B N4B 178.9(5) . . . . ?
O1B C1B C4B C3B -179.2(6) . . . . ?
C2B C1B C4B C3B 0.5(3) . . . . ?
C3B C4B N4B C41B -176.9(4) . . . . ?
C1B C4B N4B C41B 5.2(8) . . . . ?
C4B N4B C41B C42B 17.3(7) . . . . ?
C4B N4B C41B C49B -164.5(4) . . . . ?
C49B C41B C42B C43B 2.4(7) . . . . ?
N4B C41B C42B C43B -179.4(4) . . . . ?
C41B C42B C43B C44B -0.8(7) . . . . ?
C42B C43B C44B C45B -0.3(7) . . . . ?
C43B C44B C45B C49B -0.2(6) . . . . ?
C43B C44B C45B C46B -179.4(5) . . . . ?
C44B C45B C46B C47B 179.0(5) . . . . ?
C49B C45B C46B C47B -0.3(5) . . . . ?
C45B C46B C47B N48B 0.6(5) . . . . ?
C46B C47B N48B C49B -0.6(5) . . . . ?
C47B N48B C49B C41B 178.9(4) . . . . ?
C47B N48B C49B C45B 0.4(5) . . . . ?
C42B C41B C49B N48B 178.7(4) . . . . ?
N4B C41B C49B N48B 0.5(7) . . . . ?
C42B C41B C49B C45B -3.0(6) . . . . ?
N4B C41B C49B C45B 178.8(4) . . . . ?
C44B C45B C49B N48B -179.5(4) . . . . ?
C46B C45B C49B N48B -0.1(5) . . . . ?
C44B C45B C49B C41B 1.9(6) . . . . ?
C46B C45B C49B C41B -178.7(4) . . . . ?
O1C C1C C2C O2C -3.6(11) . . . . ?
C4C C1C C2C O2C 177.5(6) . . . . ?
O1C C1C C2C C3C 178.4(7) . . . . ?
C4C C1C C2C C3C -0.5(4) . . . . ?
C39C C31C C32C C33C 0.3(7) . . . . ?
N3C C31C C32C C33C 179.4(4) . . . . ?
C31C C32C C33C C34C 0.6(7) . . . . ?
C32C C33C C34C C35C -0.6(7) . . . . ?
C33C C34C C35C C39C -0.2(7) . . . . ?
C33C C34C C35C C36C -179.2(5) . . . . ?
C34C C35C C36C C37C 179.4(6) . . . . ?
C39C C35C C36C C37C 0.3(6) . . . . ?
C35C C36C C37C N38C -0.6(6) . . . . ?
C36C C37C N38C C39C 0.7(6) . . . . ?
C37C N38C C39C C31C 179.3(5) . . . . ?
C37C N38C C39C C35C -0.5(5) . . . . ?
C32C C31C C39C N38C 179.2(5) . . . . ?
N3C C31C C39C N38C 0.0(8) . . . . ?
C32C C31C C39C C35C -1.1(7) . . . . ?
N3C C31C C39C C35C 179.8(4) . . . . ?
C34C C35C C39C N38C -179.2(4) . . . . ?
C36C C35C C39C N38C 0.1(5) . . . . ?
C34C C35C C39C C31C 1.0(7) . . . . ?
C36C C35C C39C C31C -179.7(4) . . . . ?
O1C C1C C4C N4C 1.1(11) . . . . ?
C2C C1C C4C N4C -180.0(6) . . . . ?
O1C C1C C4C C3C -178.3(7) . . . . ?
C2C C1C C4C C3C 0.6(4) . . . . ?
C3C C4C N4C C41C -173.2(4) . . . . ?
C1C C4C N4C C41C 7.5(9) . . . . ?
N4C C4C C3C N3C 0.9(8) . . . . ?
C1C C4C C3C N3C -179.6(5) . . . . ?
N4C C4C C3C C2C 179.9(5) . . . . ?
C1C C4C C3C C2C -0.6(4) . . . . ?
O2C C2C C3C N3C 1.4(11) . . . . ?
C1C C2C C3C N3C 179.4(6) . . . . ?
O2C C2C C3C C4C -177.4(7) . . . . ?
C1C C2C C3C C4C 0.6(4) . . . . ?
C4C C3C N3C C31C -175.7(4) . . . . ?
C2C C3C N3C C31C 5.9(9) . . . . ?
C32C C31C N3C C3C 10.4(7) . . . . ?
C39C C31C N3C C3C -170.5(4) . . . . ?
C4C N4C C41C C42C 6.0(7) . . . . ?
C4C N4C C41C C49C -175.1(4) . . . . ?
C49C C41C C42C C43C 0.6(7) . . . . ?
N4C C41C C42C C43C 179.5(4) . . . . ?
C41C C42C C43C C44C -0.3(8) . . . . ?
C42C C43C C44C C45C 0.3(8) . . . . ?
C43C C44C C45C C49C -0.6(7) . . . . ?
C43C C44C C45C C46C -179.2(5) . . . . ?
C44C C45C C46C C47C 179.0(5) . . . . ?
C49C C45C C46C C47C 0.2(5) . . . . ?
C45C C46C C47C N48C -0.6(5) . . . . ?
C46C C47C N48C C49C 0.7(5) . . . . ?
C47C N48C C49C C41C 179.7(4) . . . . ?
C47C N48C C49C C45C -0.6(5) . . . . ?
C42C C41C C49C N48C 178.7(4) . . . . ?
N4C C41C C49C N48C -0.2(7) . . . . ?
C42C C41C C49C C45C -1.0(6) . . . . ?
N4C C41C C49C C45C -179.9(4) . . . . ?
C44C C45C C49C N48C -178.7(4) . . . . ?
C46C C45C C49C N48C 0.2(5) . . . . ?
C44C C45C C49C C41C 1.0(6) . . . . ?
C46C C45C C49C C41C 179.9(4) . . . . ?
O1D C1D C2D O2D -1.4(12) . . . . ?
C4D C1D C2D O2D 178.4(7) . . . . ?
O1D C1D C2D C3D -178.8(6) . . . . ?
C4D C1D C2D C3D 1.0(4) . . . . ?
O2D C2D C3D N3D 1.3(11) . . . . ?
C1D C2D C3D N3D 178.6(6) . . . . ?
O2D C2D C3D C4D -178.3(7) . . . . ?
C1D C2D C3D C4D -1.0(4) . . . . ?
C4D C3D N3D C31D -172.8(4) . . . . ?
C2D C3D N3D C31D 7.7(9) . . . . ?
C3D N3D C31D C39D 169.8(4) . . . . ?
C3D N3D C31D C32D -9.2(7) . . . . ?
C39D C31D C32D C33D -1.2(6) . . . . ?
N3D C31D C32D C33D 177.8(4) . . . . ?
C31D C32D C33D C34D 0.7(7) . . . . ?
C32D C33D C34D C35D 0.6(7) . . . . ?
C33D C34D C35D C39D -1.3(7) . . . . ?
C33D C34D C35D C36D -176.2(5) . . . . ?
C34D C35D C36D C37D 175.7(5) . . . . ?
C39D C35D C36D C37D 0.5(6) . . . . ?
C35D C36D C37D N38D -0.5(6) . . . . ?
C36D C37D N38D C39D 0.4(6) . . . . ?
C37D N38D C39D C31D -177.1(4) . . . . ?
C37D N38D C39D C35D -0.1(5) . . . . ?
C32D C31D C39D N38D 177.0(4) . . . . ?
N3D C31D C39D N38D -2.1(7) . . . . ?
C32D C31D C39D C35D 0.4(6) . . . . ?
N3D C31D C39D C35D -178.6(4) . . . . ?
C34D C35D C39D N38D -176.4(4) . . . . ?
C36D C35D C39D N38D -0.3(5) . . . . ?
C34D C35D C39D C31D 0.9(6) . . . . ?
C36D C35D C39D C31D 177.0(4) . . . . ?
N3D C3D C4D N4D -0.1(8) . . . . ?
C2D C3D C4D N4D 179.6(5) . . . . ?
N3D C3D C4D C1D -178.6(5) . . . . ?
C2D C3D C4D C1D 1.0(4) . . . . ?
O1D C1D C4D N4D 0.4(11) . . . . ?
C2D C1D C4D N4D -179.3(5) . . . . ?
O1D C1D C4D C3D 178.8(7) . . . . ?
C2D C1D C4D C3D -1.0(4) . . . . ?
C3D C4D N4D C41D 178.6(4) . . . . ?
C1D C4D N4D C41D -3.6(8) . . . . ?
C4D N4D C41D C42D -21.1(7) . . . . ?
C4D N4D C41D C49D 159.3(4) . . . . ?
N4D C41D C42D C43D 178.9(4) . . . . ?
C49D C41D C42D C43D -1.5(6) . . . . ?
C41D C42D C43D C44D 0.6(7) . . . . ?
C42D C43D C44D C45D 0.0(7) . . . . ?
C43D C44D C45D C49D 0.3(6) . . . . ?
C43D C44D C45D C46D -179.6(5) . . . . ?
C44D C45D C46D C47D 179.9(5) . . . . ?
C49D C45D C46D C47D 0.0(5) . . . . ?
C45D C46D C47D N48D -0.4(5) . . . . ?
C46D C47D N48D C49D 0.6(5) . . . . ?
C47D N48D C49D C41D -178.7(4) . . . . ?
C47D N48D C49D C45D -0.6(5) . . . . ?
C42D C41D C49D N48D 179.7(4) . . . . ?
N4D C41D C49D N48D -0.6(7) . . . . ?
C42D C41D C49D C45D 1.8(6) . . . . ?
N4D C41D C49D C45D -178.5(4) . . . . ?
C44D C45D C49D N48D -179.6(4) . . . . ?
C46D C45D C49D N48D 0.3(5) . . . . ?
C44D C45D C49D C41D -1.2(6) . . . . ?
C46D C45D C49D C41D 178.7(4) . . . . ?
C9E N1E C1E C2E -51.5(6) . . . . ?
C5E N1E C1E C2E -172.2(4) . . . . ?
C13E N1E C1E C2E 68.0(5) . . . . ?
N1E C1E C2E C3E 163.6(5) . . . . ?
C1E C2E C3E C4E -68.0(7) . . . . ?
C9E N1E C5E C6E 172.7(5) . . . . ?
C1E N1E C5E C6E -65.3(6) . . . . ?
C13E N1E C5E C6E 53.2(6) . . . . ?
N1E C5E C6E C7E 176.3(5) . . . . ?
C5E C6E C7E C8E 179.9(5) . . . . ?
C1E N1E C9E C10E -59.3(5) . . . . ?
C5E N1E C9E C10E 61.6(5) . . . . ?
C13E N1E C9E C10E -178.2(4) . . . . ?
N1E C9E C10E C11E 164.2(4) . . . . ?
C9E C10E C11E C12E -177.7(5) . . . . ?
C9E N1E C13E C14E -62.2(5) . . . . ?
C1E N1E C13E C14E 176.8(4) . . . . ?
C5E N1E C13E C14E 57.4(5) . . . . ?
N1E C13E C14E C15E -166.9(4) . . . . ?
C13E C14E C15E C16E -167.5(4) . . . . ?
C9F N1F C1F C2F -41.0(5) . . . . ?
C13F N1F C1F C2F -163.2(4) . . . . ?
C5F N1F C1F C2F 77.3(5) . . . . ?
N1F C1F C2F C3F -172.9(4) . . . . ?
C1F C2F C3F C4F -167.7(5) . . . . ?
C9F N1F C5F C6F -63.0(5) . . . . ?
C1F N1F C5F C6F 176.5(4) . . . . ?
C13F N1F C5F C6F 57.5(5) . . . . ?
N1F C5F C6F C7F -171.2(4) . . . . ?
C5F C6F C7F C8F 78.7(5) . . . . ?
C1F N1F C9F C10F -59.7(5) . . . . ?
C13F N1F C9F C10F 62.2(5) . . . . ?
C5F N1F C9F C10F -177.3(4) . . . . ?
N1F C9F C10F C11F 165.3(4) . . . . ?
C9F C10F C11F C12F 179.1(4) . . . . ?
C9F N1F C13F C14F 170.7(4) . . . . ?
C1F N1F C13F C14F -66.2(5) . . . . ?
C5F N1F C13F C14F 51.3(5) . . . . ?
N1F C13F C14F C15F -178.4(4) . . . . ?
C13F C14F C15F C16F 166.9(4) . . . . ?
C5G N1G C1G C2G 55.1(5) . . . . ?
C13G N1G C1G C2G -64.7(5) . . . . ?
C9G N1G C1G C2G 174.7(4) . . . . ?
N1G C1G C2G C3G -177.8(4) . . . . ?
C1G C2G C3G C4G 178.3(5) . . . . ?
C1G N1G C5G C6G 55.9(5) . . . . ?
C13G N1G C5G C6G 176.1(4) . . . . ?
C9G N1G C5G C6G -63.3(5) . . . . ?
N1G C5G C6G C7G 173.2(4) . . . . ?
C5G C6G C7G C8G -175.6(5) . . . . ?
C1G N1G C9G C10G 67.6(4) . . . . ?
C5G N1G C9G C10G -171.2(4) . . . . ?
C13G N1G C9G C10G -51.9(5) . . . . ?
N1G C9G C10G C11G 174.1(4) . . . . ?
C9G C10G C11G C12G -178.8(4) . . . . ?
C1G N1G C13G C14G -174.9(3) . . . . ?
C5G N1G C13G C14G 63.6(4) . . . . ?
C9G N1G C13G C14G -55.9(5) . . . . ?
N1G C13G C14G C15G 165.6(3) . . . . ?
C13G C14G C15G C16G 166.2(4) . . . . ?
C9H N1H C1H C2H 53.5(5) . . . . ?
C13H N1H C1H C2H 173.8(4) . . . . ?
C5H N1H C1H C2H -65.6(5) . . . . ?
N1H C1H C2H C3H 174.8(4) . . . . ?
C1H C2H C3H C4H -179.2(5) . . . . ?
C1H N1H C5H C6H -169.6(4) . . . . ?
C9H N1H C5H C6H 68.8(5) . . . . ?
C13H N1H C5H C6H -49.6(5) . . . . ?
N1H C5H C6H C7H -179.2(4) . . . . ?
C5H C6H C7H C8H -179.5(5) . . . . ?
C1H N1H C9H C10H 56.1(5) . . . . ?
C13H N1H C9H C10H -64.7(4) . . . . ?
C5H N1H C9H C10H 175.7(4) . . . . ?
N1H C9H C10H C11H -171.5(4) . . . . ?
C9H C10H C11H C12H 73.3(6) . . . . ?
C1H N1H C13H C14H 62.0(4) . . . . ?
C9H N1H C13H C14H -175.7(3) . . . . ?
C5H N1H C13H C14H -57.6(5) . . . . ?
N1H C13H C14H C15H 165.6(4) . . . . ?
C13H C14H C15H C16H 170.2(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3A H3A Cl1J 0.88 2.39 3.257(4) 169.8 .
C32A H32A O2A 0.95 2.31 3.148(8) 146.5 .
N38A H38A Cl1J 0.88 2.39 3.250(5) 166.6 .
N4A H4A Cl1J 0.88 2.28 3.143(4) 165.1 .
C46A H46A O1B 0.95 2.47 3.359(6) 155.3 8_565
N48A H48A Cl1J 0.88 2.54 3.328(4) 150.2 .
N3B H3B Cl1L 0.88 2.38 3.245(3) 167.3 .
C32B H32B O2B 0.95 2.24 3.128(6) 155.3 .
N38B H38B Cl1L 0.88 2.38 3.223(4) 160.7 .
N4B H4B Cl1L 0.88 2.33 3.204(4) 172.3 .
C42B H42B O1B 0.95 2.32 3.107(6) 139.3 .
C47B H47B Cl1K 0.95 2.62 3.551(5) 165.5 6_665
N48B H48B Cl1L 0.88 2.38 3.224(4) 161.1 .
C32C H32C O2C 0.95 2.30 3.141(6) 146.8 .
N38C H38C Cl1K 0.88 2.41 3.238(4) 157.0 .
N4C H4C Cl1K 0.88 2.31 3.184(4) 170.1 .
N3C H3C Cl1K 0.88 2.33 3.200(4) 171.6 .
C42C H42C O1C 0.95 2.24 3.103(6) 150.4 .
N48C H48C Cl1K 0.88 2.38 3.215(4) 159.2 .
N3D H3D Cl1I 0.88 2.36 3.229(4) 171.7 .
C32D H32D O2D 0.95 2.27 3.144(7) 151.9 .
N38D H38D Cl1I 0.88 2.39 3.246(4) 165.0 .
N4D H4D Cl1I 0.88 2.26 3.136(3) 174.4 .
C42D H42D O1D 0.95 2.36 3.108(6) 135.2 .
C47D H47D Cl1J 0.95 2.71 3.660(5) 177.5 8_554
N48D H48D Cl1I 0.88 2.43 3.241(4) 153.0 .
C5F H5FA O1B 0.99 2.47 3.300(5) 140.8 .

_refine_diff_density_max         0.804
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.085

_shelxl_version_number           2013-4



