# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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. 
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#######################################################################

data_H2L1
_database_code_depnum_ccdc_archive 'CCDC 1854630'
_audit_update_record             
;
2018-07-09 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;

#2013acc0046
_audit_creation_date             2016-08-12
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2016.07.25 svn.r3318 for OlexSys, GUI svn.r5204)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H25 N5 O6, H2 O'
_chemical_formula_sum            'C29 H27 N5 O7'
_chemical_formula_weight         557.55
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.4201(16)
_cell_length_b                   13.601(2)
_cell_length_c                   10.9510(18)
_cell_angle_alpha                90
_cell_angle_beta                 109.325(8)
_cell_angle_gamma                90
_cell_volume                     1324.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12875
_cell_measurement_temperature    170
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear-SM Expert 2.1 b31 (Rigaku, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_unetI/netI     0.1082
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16382
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.995
_diffrn_ambient_temperature      170(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 13.6612
_diffrn_detector_type            
;
'Rigaku Mercury375R (2x2 bin mode)'
;
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
scan:
	Number of images: 195
	           Slice: -75.0000 - 120.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 240.0000
	             XTD: 50.1908
	          2theta: 29.8397
scan:
	Number of images: 195
	           Slice: -75.0000 - 120.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 120.0000
	             XTD: 50.1908
	          2theta: 29.8397
scan:
	Number of images: 117
	           Slice: -75.0000 - 42.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 60.0000
	             XTD: 50.1908
	          2theta: 29.8397
scan:
	Number of images: 67
	           Slice: -8.0000 - 59.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 300.0000
	             XTD: 50.1908
	          2theta: 29.8397
scan:
	Number of images: 45
	           Slice: 37.0000 - 82.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 0.0000
	             XTD: 50.1908
	          2theta: 29.8397
scan:
	Number of images: 30
	           Slice: 15.0000 - 45.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 180.0000
	             XTD: 50.1908
	          2theta: 29.8397
;
_diffrn_measurement_device       'XtaLABmini: Fixed Chi 2 circle'
_diffrn_measurement_device_type  'XtaLAB mini'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_orient_matrix_type       FS_PROCESS
_diffrn_orient_matrix_UB_11      -0.095984
_diffrn_orient_matrix_UB_12      -0.023081
_diffrn_orient_matrix_UB_13      0.010706
_diffrn_orient_matrix_UB_21      0.030012
_diffrn_orient_matrix_UB_22      -0.069768
_diffrn_orient_matrix_UB_23      -0.006857
_diffrn_orient_matrix_UB_31      0.050410
_diffrn_orient_matrix_UB_32      -0.002411
_diffrn_orient_matrix_UB_33      0.095930
_diffrn_radiation_collimation    0.8
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           12.0
_diffrn_source_power             0.6
_diffrn_source_target            Mo
_diffrn_source_type              'Sealed tube'
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.913
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                3718
_reflns_number_total             6061
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Flack x determined using 1183 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   2.2(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         6061
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_gt           0.0634
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0389P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1204
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 H61-H1WB
 2.2 with sigma of 0.02
 H61-H1WA
 2.2 with sigma of 0.02
3.a Free rotating group:
 O1W(H1WA,H1WB)
3.b Ternary CH refined with riding coordinates:
 C10(H10), C19(H19)
3.c Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C21(H21A,H21B)
3.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C14(H14), C15(H15), C16(H16),
 C24(H24), C25(H25), C26(H26), C27(H27), C29(H29)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
O1 O 0.4470(4) 0.2438(3) -0.6701(3) 0.0430(10) Uani 1 1 d . . . . .
H11 H 0.517(6) 0.284(5) -0.650(5) 0.065 Uiso 1 1 d R . . . .
O2 O 0.4219(4) 0.2675(3) -0.8792(3) 0.0396(9) Uani 1 1 d . . . . .
O3 O -0.0587(3) 0.2494(2) -0.9213(3) 0.0342(8) Uani 1 1 d . . . . .
O4 O -0.0153(4) 0.1521(3) -1.5377(3) 0.0477(10) Uani 1 1 d . . . . .
O5 O 0.3620(4) -0.1079(2) -1.4089(3) 0.0388(9) Uani 1 1 d . . . . .
O6 O 0.2195(5) -0.0903(3) -1.2834(4) 0.0511(11) Uani 1 1 d . . . . .
H61 H 0.222(8) -0.146(3) -1.275(6) 0.077 Uiso 1 1 d DR . . . .
N1 N 0.4576(6) -0.0822(3) -0.9611(4) 0.0391(12) Uani 1 1 d . . . . .
H1N H 0.465(6) -0.103(4) -1.027(5) 0.047 Uiso 1 1 d R . . . .
N2 N 0.1437(5) 0.1815(3) -0.9557(4) 0.0318(10) Uani 1 1 d . . . . .
H2N H 0.179(5) 0.167(3) -1.013(4) 0.025(14) Uiso 1 1 d . . . . .
N3 N 0.0028(4) 0.1825(3) -1.2113(3) 0.0259(9) Uani 1 1 d . . . . .
N4 N 0.1433(5) 0.0907(3) -1.3523(4) 0.0328(11) Uani 1 1 d . . . . .
H4N H 0.161(5) 0.087(3) -1.269(4) 0.030(14) Uiso 1 1 d . . . . .
N5 N 0.5949(5) 0.1264(3) -1.0255(4) 0.0348(11) Uani 1 1 d . . . . .
H5N H 0.603(6) 0.149(4) -0.949(5) 0.042 Uiso 1 1 d R . . . .
C1 C 0.5704(6) -0.0795(4) -0.8444(5) 0.0353(13) Uani 1 1 d . . . . .
C2 C 0.7129(6) -0.1224(4) -0.8039(6) 0.0429(14) Uani 1 1 d . . . . .
H2 H 0.7478 -0.1597 -0.8616 0.052 Uiso 1 1 calc R . . . .
C3 C 0.8006(7) -0.1085(4) -0.6775(6) 0.0512(16) Uani 1 1 d . . . . .
H3 H 0.8976 -0.1377 -0.6469 0.061 Uiso 1 1 calc R . . . .
C4 C 0.7514(7) -0.0527(5) -0.5930(6) 0.0531(17) Uani 1 1 d . . . . .
H4 H 0.8156 -0.0445 -0.5061 0.064 Uiso 1 1 calc R . . . .
C5 C 0.6120(6) -0.0092(4) -0.6326(5) 0.0416(14) Uani 1 1 d . . . . .
H5 H 0.5798 0.0290 -0.5740 0.050 Uiso 1 1 calc R . . . .
C6 C 0.5182(6) -0.0222(3) -0.7604(4) 0.0297(12) Uani 1 1 d . . . . .
C7 C 0.3684(6) 0.0095(3) -0.8330(4) 0.0304(12) Uani 1 1 d . . . . .
C8 C 0.3378(6) -0.0288(4) -0.9541(5) 0.0360(13) Uani 1 1 d . . . . .
H8 H 0.2464 -0.0196 -1.0235 0.043 Uiso 1 1 calc R . . . .
C9 C 0.2678(6) 0.0658(4) -0.7768(4) 0.0323(12) Uani 1 1 d . . . . .
H9A H 0.3136 0.0651 -0.6814 0.039 Uiso 1 1 calc R . . . .
H9B H 0.1704 0.0307 -0.7990 0.039 Uiso 1 1 calc R . . . .
C10 C 0.2360(5) 0.1738(4) -0.8214(4) 0.0289(12) Uani 1 1 d . . . . .
H10 H 0.1780 0.2039 -0.7691 0.035 Uiso 1 1 calc R . . . .
C11 C 0.3777(5) 0.2342(4) -0.7969(4) 0.0301(11) Uani 1 1 d . . . . .
C12 C 0.0046(5) 0.2185(3) -0.9957(4) 0.0268(10) Uani 1 1 d . . . . .
C13 C -0.0708(5) 0.2226(3) -1.1393(4) 0.0251(10) Uani 1 1 d . . . . .
C14 C -0.2117(5) 0.2663(4) -1.1906(4) 0.0310(11) Uani 1 1 d . . . . .
H14 H -0.2605 0.2945 -1.1356 0.037 Uiso 1 1 calc R . . . .
C15 C -0.2788(5) 0.2676(4) -1.3233(4) 0.0368(13) Uani 1 1 d . . . . .
H15 H -0.3748 0.2970 -1.3617 0.044 Uiso 1 1 calc R . . . .
C16 C -0.2042(5) 0.2256(4) -1.3992(4) 0.0342(12) Uani 1 1 d . . . . .
H16 H -0.2487 0.2248 -1.4908 0.041 Uiso 1 1 calc R . . . .
C17 C -0.0635(5) 0.1844(3) -1.3405(4) 0.0256(11) Uani 1 1 d . . . . .
C18 C 0.0230(5) 0.1413(4) -1.4200(5) 0.0302(11) Uani 1 1 d . . . . .
C19 C 0.2474(5) 0.0469(4) -1.4085(5) 0.0320(12) Uani 1 1 d . . . . .
H19 H 0.1980 0.0473 -1.5046 0.038 Uiso 1 1 calc R . . . .
C20 C 0.2811(6) -0.0594(4) -1.3664(4) 0.0325(12) Uani 1 1 d . . . . .
C21 C 0.3926(5) 0.1072(4) -1.3774(5) 0.0348(12) Uani 1 1 d . . . . .
H21A H 0.4493 0.0843 -1.4338 0.042 Uiso 1 1 calc R . . . .
H21B H 0.3657 0.1769 -1.3988 0.042 Uiso 1 1 calc R . . . .
C22 C 0.4936(6) 0.1009(3) -1.2388(5) 0.0311(12) Uani 1 1 d . . . . .
C23 C 0.6290(5) 0.0454(3) -1.1914(4) 0.0272(11) Uani 1 1 d . . . . .
C24 C 0.7088(6) -0.0144(3) -1.2494(5) 0.0348(13) Uani 1 1 d . . . . .
H24 H 0.6696 -0.0278 -1.3395 0.042 Uiso 1 1 calc R . . . .
C25 C 0.8449(6) -0.0542(4) -1.1752(5) 0.0378(13) Uani 1 1 d . . . . .
H25 H 0.9007 -0.0940 -1.2144 0.045 Uiso 1 1 calc R . . . .
C26 C 0.9005(6) -0.0356(4) -1.0418(5) 0.0392(14) Uani 1 1 d . . . . .
H26 H 0.9930 -0.0648 -0.9915 0.047 Uiso 1 1 calc R . . . .
C27 C 0.8262(6) 0.0230(4) -0.9817(5) 0.0356(13) Uani 1 1 d . . . . .
H27 H 0.8659 0.0355 -0.8913 0.043 Uiso 1 1 calc R . . . .
C28 C 0.6899(6) 0.0638(3) -1.0577(5) 0.0313(12) Uani 1 1 d . . . . .
C29 C 0.4770(6) 0.1492(4) -1.1352(5) 0.0380(13) Uani 1 1 d . . . . .
H29 H 0.3963 0.1921 -1.1384 0.046 Uiso 1 1 calc R . . . .
O1W O 0.2159(4) -0.2749(3) -1.2421(3) 0.0371(9) Uani 1 1 d . . . . .
H1WA H 0.1699 -0.2793 -1.1874 0.056 Uiso 1 1 d DG . . . .
H1WB H 0.1628 -0.3008 -1.3131 0.056 Uiso 1 1 d DG . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 H11 0.82(6) . ?
O1 C11 1.331(5) . ?
O2 C11 1.199(5) . ?
O3 C12 1.231(5) . ?
O4 C18 1.227(5) . ?
O5 C20 1.212(6) . ?
O6 H61 0.76(4) . ?
O6 C20 1.300(6) . ?
N1 H1N 0.81(5) . ?
N1 C1 1.365(7) . ?
N1 C8 1.365(7) . ?
N2 H2N 0.83(4) . ?
N2 C10 1.444(6) . ?
N2 C12 1.335(6) . ?
N3 C13 1.327(5) . ?
N3 C17 1.344(5) . ?
N4 H4N 0.87(4) . ?
N4 C18 1.324(6) . ?
N4 C19 1.447(6) . ?
N5 H5N 0.87(5) . ?
N5 C28 1.363(6) . ?
N5 C29 1.375(6) . ?
C1 C2 1.395(7) . ?
C1 C6 1.412(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.370(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(7) . ?
C6 C7 1.437(7) . ?
C7 C8 1.363(6) . ?
C7 C9 1.500(7) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.546(7) . ?
C10 H10 1.0000 . ?
C10 C11 1.514(6) . ?
C12 C13 1.498(6) . ?
C13 C14 1.392(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(6) . ?
C17 C18 1.496(7) . ?
C19 H19 1.0000 . ?
C19 C20 1.519(7) . ?
C19 C21 1.534(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.503(7) . ?
C22 C23 1.425(7) . ?
C22 C29 1.364(7) . ?
C23 C24 1.394(6) . ?
C23 C28 1.407(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.402(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.365(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.394(7) . ?
C29 H29 0.9500 . ?
O1W H1WA 0.8496 . ?
O1W H1WB 0.8498 . ?

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
C11 O1 H11 115(4) . . ?
C20 O6 H61 114(5) . . ?
C1 N1 H1N 126(4) . . ?
C1 N1 C8 109.5(4) . . ?
C8 N1 H1N 124(4) . . ?
C10 N2 H2N 120(3) . . ?
C12 N2 H2N 116(3) . . ?
C12 N2 C10 123.8(4) . . ?
C13 N3 C17 117.7(4) . . ?
C18 N4 H4N 117(3) . . ?
C18 N4 C19 123.4(4) . . ?
C19 N4 H4N 120(3) . . ?
C28 N5 H5N 128(3) . . ?
C28 N5 C29 108.9(4) . . ?
C29 N5 H5N 123(3) . . ?
N1 C1 C2 130.9(5) . . ?
N1 C1 C6 107.1(5) . . ?
C2 C1 C6 121.9(5) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 C1 117.3(5) . . ?
C3 C2 H2 121.3 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.7(5) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.3(5) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.9(5) . . ?
C6 C5 H5 120.6 . . ?
C1 C6 C7 107.1(4) . . ?
C5 C6 C1 118.8(5) . . ?
C5 C6 C7 134.1(5) . . ?
C6 C7 C9 124.4(4) . . ?
C8 C7 C6 106.0(4) . . ?
C8 C7 C9 129.4(5) . . ?
N1 C8 H8 124.9 . . ?
C7 C8 N1 110.2(5) . . ?
C7 C8 H8 124.9 . . ?
C7 C9 H9A 108.3 . . ?
C7 C9 H9B 108.3 . . ?
C7 C9 C10 116.0(4) . . ?
H9A C9 H9B 107.4 . . ?
C10 C9 H9A 108.3 . . ?
C10 C9 H9B 108.3 . . ?
N2 C10 C9 112.3(4) . . ?
N2 C10 H10 107.1 . . ?
N2 C10 C11 109.8(4) . . ?
C9 C10 H10 107.1 . . ?
C11 C10 C9 113.1(4) . . ?
C11 C10 H10 107.1 . . ?
O1 C11 C10 109.7(4) . . ?
O2 C11 O1 125.1(5) . . ?
O2 C11 C10 125.3(4) . . ?
O3 C12 N2 123.3(4) . . ?
O3 C12 C13 121.1(4) . . ?
N2 C12 C13 115.6(4) . . ?
N3 C13 C12 116.7(4) . . ?
N3 C13 C14 123.5(4) . . ?
C14 C13 C12 119.8(4) . . ?
C13 C14 H14 120.9 . . ?
C15 C14 C13 118.3(4) . . ?
C15 C14 H14 120.9 . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.9(4) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.2(4) . . ?
C17 C16 H16 120.4 . . ?
N3 C17 C16 122.4(4) . . ?
N3 C17 C18 116.9(4) . . ?
C16 C17 C18 120.7(4) . . ?
O4 C18 N4 123.4(5) . . ?
O4 C18 C17 122.5(4) . . ?
N4 C18 C17 114.1(4) . . ?
N4 C19 H19 107.5 . . ?
N4 C19 C20 111.5(4) . . ?
N4 C19 C21 111.5(4) . . ?
C20 C19 H19 107.5 . . ?
C20 C19 C21 111.1(4) . . ?
C21 C19 H19 107.5 . . ?
O5 C20 O6 125.1(5) . . ?
O5 C20 C19 119.8(5) . . ?
O6 C20 C19 115.0(5) . . ?
C19 C21 H21A 108.7 . . ?
C19 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 C19 114.4(4) . . ?
C22 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
C23 C22 C21 126.1(5) . . ?
C29 C22 C21 127.2(5) . . ?
C29 C22 C23 106.7(4) . . ?
C24 C23 C22 134.1(5) . . ?
C24 C23 C28 118.8(4) . . ?
C28 C23 C22 107.0(4) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.7(5) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.8(5) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 118.9 . . ?
C27 C26 C25 122.2(5) . . ?
C27 C26 H26 118.9 . . ?
C26 C27 H27 121.2 . . ?
C26 C27 C28 117.6(5) . . ?
C28 C27 H27 121.2 . . ?
N5 C28 C23 107.7(4) . . ?
N5 C28 C27 130.4(5) . . ?
C27 C28 C23 121.9(5) . . ?
N5 C29 H29 125.2 . . ?
C22 C29 N5 109.7(5) . . ?
C22 C29 H29 125.2 . . ?
H1WA O1W H1WB 109.5 . . ?

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
N2 H2N N3 0.83(4) 2.26(4) 2.672(5) 111(4) .
N4 H4N N3 0.87(4) 2.23(5) 2.655(6) 110(4) .
N5 H5N O2 0.87(5) 2.64(5) 3.262(6) 130(4) .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 C12 C13 N3 -176.3(4) . . . . ?
O3 C12 C13 C14 3.2(6) . . . . ?
N1 C1 C2 C3 -178.1(5) . . . . ?
N1 C1 C6 C5 178.8(4) . . . . ?
N1 C1 C6 C7 -0.1(5) . . . . ?
N2 C10 C11 O1 167.2(4) . . . . ?
N2 C10 C11 O2 -13.6(7) . . . . ?
N2 C12 C13 N3 5.0(6) . . . . ?
N2 C12 C13 C14 -175.5(4) . . . . ?
N3 C13 C14 C15 0.3(7) . . . . ?
N3 C17 C18 O4 -168.6(5) . . . . ?
N3 C17 C18 N4 11.5(6) . . . . ?
N4 C19 C20 O5 177.2(4) . . . . ?
N4 C19 C20 O6 -3.8(6) . . . . ?
N4 C19 C21 C22 71.7(5) . . . . ?
C1 N1 C8 C7 -0.4(6) . . . . ?
C1 C2 C3 C4 -1.0(8) . . . . ?
C1 C6 C7 C8 -0.1(5) . . . . ?
C1 C6 C7 C9 175.1(4) . . . . ?
C2 C1 C6 C5 -0.7(7) . . . . ?
C2 C1 C6 C7 -179.6(4) . . . . ?
C2 C3 C4 C5 0.2(9) . . . . ?
C3 C4 C5 C6 0.3(9) . . . . ?
C4 C5 C6 C1 -0.1(8) . . . . ?
C4 C5 C6 C7 178.5(5) . . . . ?
C5 C6 C7 C8 -178.8(6) . . . . ?
C5 C6 C7 C9 -3.5(8) . . . . ?
C6 C1 C2 C3 1.2(8) . . . . ?
C6 C7 C8 N1 0.3(5) . . . . ?
C6 C7 C9 C10 110.8(5) . . . . ?
C7 C9 C10 N2 69.1(5) . . . . ?
C7 C9 C10 C11 -55.9(5) . . . . ?
C8 N1 C1 C2 179.8(5) . . . . ?
C8 N1 C1 C6 0.3(6) . . . . ?
C8 C7 C9 C10 -75.1(7) . . . . ?
C9 C7 C8 N1 -174.6(5) . . . . ?
C9 C10 C11 O1 -66.5(5) . . . . ?
C9 C10 C11 O2 112.7(5) . . . . ?
C10 N2 C12 O3 -0.2(7) . . . . ?
C10 N2 C12 C13 178.4(4) . . . . ?
C12 N2 C10 C9 114.3(5) . . . . ?
C12 N2 C10 C11 -118.8(5) . . . . ?
C12 C13 C14 C15 -179.2(4) . . . . ?
C13 N3 C17 C16 -0.5(6) . . . . ?
C13 N3 C17 C18 178.4(4) . . . . ?
C13 C14 C15 C16 0.2(7) . . . . ?
C14 C15 C16 C17 -0.9(7) . . . . ?
C15 C16 C17 N3 1.0(7) . . . . ?
C15 C16 C17 C18 -177.8(4) . . . . ?
C16 C17 C18 O4 10.3(7) . . . . ?
C16 C17 C18 N4 -169.5(5) . . . . ?
C17 N3 C13 C12 179.3(4) . . . . ?
C17 N3 C13 C14 -0.2(6) . . . . ?
C18 N4 C19 C20 -131.8(5) . . . . ?
C18 N4 C19 C21 103.4(5) . . . . ?
C19 N4 C18 O4 3.4(8) . . . . ?
C19 N4 C18 C17 -176.8(4) . . . . ?
C19 C21 C22 C23 104.1(6) . . . . ?
C19 C21 C22 C29 -78.3(6) . . . . ?
C20 C19 C21 C22 -53.3(6) . . . . ?
C21 C19 C20 O5 -57.8(6) . . . . ?
C21 C19 C20 O6 121.2(5) . . . . ?
C21 C22 C23 C24 1.3(9) . . . . ?
C21 C22 C23 C28 177.7(4) . . . . ?
C21 C22 C29 N5 -178.2(5) . . . . ?
C22 C23 C24 C25 176.0(5) . . . . ?
C22 C23 C28 N5 0.7(5) . . . . ?
C22 C23 C28 C27 -177.9(4) . . . . ?
C23 C22 C29 N5 -0.2(6) . . . . ?
C23 C24 C25 C26 1.2(7) . . . . ?
C24 C23 C28 N5 177.8(4) . . . . ?
C24 C23 C28 C27 -0.9(7) . . . . ?
C24 C25 C26 C27 -1.6(8) . . . . ?
C25 C26 C27 C28 0.7(7) . . . . ?
C26 C27 C28 N5 -177.8(5) . . . . ?
C26 C27 C28 C23 0.5(7) . . . . ?
C28 N5 C29 C22 0.7(6) . . . . ?
C28 C23 C24 C25 0.0(7) . . . . ?
C29 N5 C28 C23 -0.9(5) . . . . ?
C29 N5 C28 C27 177.6(5) . . . . ?
C29 C22 C23 C24 -176.7(5) . . . . ?
C29 C22 C23 C28 -0.3(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_exptl_crystal_mounting_method 'MiTeGen mount'
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_STRVA01_H2L1                
;
PROBLEM: Chirality of atom sites is inverted?
RESPONSE: Flack parameter not determined from data - light atom structure.
 Chirality known from synthesis as L-amino acids used
;
####################################################################### 
# 
# 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_TBA_HL1-
_database_code_depnum_ccdc_archive 'CCDC 1854632'
_audit_update_record             
;
2018-07-09 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;

#2014cag0011

_audit_creation_date             2018-07-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C29 H24 N5 O6), C16 H36 N, 0.86(H2 O)'
_chemical_formula_sum            'C45 H61.72 N6 O6.86'
_chemical_formula_weight         796.40
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C29 H24 N5 O6 C16 H36 N H2O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.4112(3)
_cell_length_b                   14.2754(5)
_cell_length_c                   16.4708(10)
_cell_angle_alpha                84.157(4)
_cell_angle_beta                 88.236(4)
_cell_angle_gamma                85.515(3)
_cell_volume                     2194.01(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11205
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.0190
_cell_measurement_theta_min      1.9960
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.993
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             857
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23844
_diffrn_reflns_point_group_measured_fraction_full 0.783
_diffrn_reflns_point_group_measured_fraction_max 0.783
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_min         1.993
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -107.00  22.00   1.00   60.00    --  -17.00 -72.00  36.00  129
  2  ω   -107.00  20.00   1.00   60.00    --  -17.00   0.00-108.00  127
  3  ω    -85.00  21.00   1.00   60.00    --  -17.00 -72.00-108.00  106
  4  ω    -39.00  -3.00   1.00   60.00    --  -17.00  72.00-180.00   36
  5  ω   -107.00  47.00   1.00   60.00    --  -17.00   0.00-180.00  154
;
_diffrn_measurement_device       'four-circle κ goniometer'
_diffrn_measurement_device_type  
'Rigaku FRE+ equipped with HF Varimax confocal mirrors and an AFC12 goniometer and HG Saturn 724+ detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0089596000
_diffrn_orient_matrix_UB_12      -0.0069160000
_diffrn_orient_matrix_UB_13      0.0430545000
_diffrn_orient_matrix_UB_21      0.0738554000
_diffrn_orient_matrix_UB_22      -0.0134665000
_diffrn_orient_matrix_UB_23      0.0036985000
_diffrn_orient_matrix_UB_31      0.0135433000
_diffrn_orient_matrix_UB_32      0.0477470000
_diffrn_orient_matrix_UB_33      0.0027486000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, HF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.568
_reflns_Friedel_fraction_full    0.567
_reflns_Friedel_fraction_max     0.567
_reflns_number_gt                9130
_reflns_number_total             12127
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 2813 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.4(6)
_refine_ls_extinction_coef       0.0086(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1202
_refine_ls_number_reflns         12127
_refine_ls_number_restraints     1238
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0540
_refine_ls_restrained_S_all      0.971
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0604P)²+0.6247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1249
_refine_special_details          
'There is disorder of one TBA anion and imidazole group. Also a water molecule only exists with one part of the disordered imidazole. As such both geometrical (SADI, DFIX, BUMP) and thermal (RIGU, SIMU, DELU) restraints were employed.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O4-H40A
 1.9 with sigma of 0.03
 H40B-O33
 1.9 with sigma of 0.03
 H40D-O36_$1
 1.9 with sigma of 0.02
 N35-C52 \\sim N35A-C52A
 with sigma of 0.02
 N35-C59 \\sim N35A-C59A
 with sigma of 0.02
 C50-C51 \\sim C50-C51A
 with sigma of 0.02
 C51-C53 \\sim C51A-C53A
 with sigma of 0.02
 C52-C53 \\sim C52A-C53A
 with sigma of 0.02
 C53-C54 \\sim C53A-C54A
 with sigma of 0.02
 C54-C55 \\sim C54A-C55A
 with sigma of 0.02
 C54-C59 \\sim C54A-C59A
 with sigma of 0.02
 C55-C56 \\sim C55A-C56A
 with sigma of 0.02
 C56-C57 \\sim C56A-C57A
 with sigma of 0.02
 C57-C58 \\sim C57A-C58A
 with sigma of 0.02
 C58-C59 \\sim C58A-C59A
 with sigma of 0.02
 N35-C53 \\sim N35A-C53A
 with sigma of 0.04
 N35-C54 \\sim N35A-C54A
 with sigma of 0.04
 N35-C58 \\sim N35A-C58A
 with sigma of 0.04
 C50-C53 \\sim C50-C53A
 with sigma of 0.04
 C51-C52 \\sim C51A-C52A
 with sigma of 0.04
 C51-C54 \\sim C51A-C54A
 with sigma of 0.04
 C52-C54 \\sim C52A-C54A
 with sigma of 0.04
 C52-C59 \\sim C52A-C59A
 with sigma of 0.04
 C53-C55 \\sim C53A-C55A
 with sigma of 0.04
 C53-C59 \\sim C53A-C59A
 with sigma of 0.04
 C54-C56 \\sim C54A-C56A
 with sigma of 0.04
 C54-C58 \\sim C54A-C58A
 with sigma of 0.04
 C55-C57 \\sim C55A-C57A
 with sigma of 0.04
 C55-C59 \\sim C55A-C59A
 with sigma of 0.04
 C56-C58 \\sim C56A-C58A
 with sigma of 0.04
 C57-C59 \\sim C57A-C59A
 with sigma of 0.04
 C51A-C50 \\sim C51-C50
 with sigma of 0.02
 C215-C214 \\sim C214-C315
 with sigma of 0.02
 C316-C315 \\sim C216-C215
 with sigma of 0.02
 C205-C306 \\sim C206-C205
 with sigma of 0.02
 C306-C307 \\sim C207-C206
 with sigma of 0.02
 C308-C307 \\sim C207-C208
 with sigma of 0.02
3. Rigid bond restraints
 N201, C201, C202, C203, C204, C205, C209, C210, C211, C212, C213, C214, C206,
 C207, C208, C215, C216, C306, C307, C308, C315, C316
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
N201 \\sim C201 \\sim C202 \\sim C203 \\sim C204 \\sim C205 \\sim C209 \\sim
C210 \\sim C211 \\sim C212 \\sim C213 \\sim C214 \\sim C206 \\sim C207 \\sim
C208 \\sim C215 \\sim C216 \\sim C306 \\sim C307 \\sim C308 \\sim C315 \\sim
C316: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H50A)=Sof(N35A)=Sof(H35B)=Sof(C51A)=Sof(H51C)=Sof(H51D)=Sof(C52A)=
 Sof(H52A)=Sof(C53A)=Sof(C54A)=Sof(C55A)=Sof(H55A)=Sof(C56A)=Sof(H56A)=
 Sof(C57A)=Sof(H57A)=Sof(C58A)=Sof(H58A)=Sof(C59A)=1-FVAR(1)
 Sof(H50)=Sof(N35)=Sof(H35A)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(C52)=Sof(H52)=
 Sof(C53)=Sof(C54)=Sof(C55)=Sof(H55)=Sof(C56)=Sof(H56)=Sof(C57)=Sof(H57)=
 Sof(C58)=Sof(H58)=Sof(C59)=Sof(O402)=Sof(H40C)=Sof(H40D)=FVAR(1)
 Sof(H20L)=Sof(H20M)=Sof(C306)=Sof(H30A)=Sof(H30B)=Sof(C307)=Sof(H30C)=
 Sof(H30D)=Sof(C308)=Sof(H30E)=Sof(H30F)=Sof(H30G)=1-FVAR(2)
 Sof(H20J)=Sof(H20K)=Sof(C206)=Sof(H20P)=Sof(H20Q)=Sof(C207)=Sof(H20R)=
 Sof(H20S)=Sof(C208)=Sof(H20T)=Sof(H20U)=Sof(H20V)=FVAR(2)
 Sof(H21L)=Sof(H21M)=Sof(C315)=Sof(H31A)=Sof(H31B)=Sof(C316)=Sof(H31C)=
 Sof(H31D)=Sof(H31E)=1-FVAR(3)
 Sof(H21J)=Sof(H21K)=Sof(C215)=Sof(H21N)=Sof(H21O)=Sof(C216)=Sof(H21P)=
 Sof(H21Q)=Sof(H21R)=FVAR(3)
7.a Free rotating group:
 O401(H40A,H40B), O402(H40C,H40D)
7.b Ternary CH refined with riding coordinates:
 C40(H40), C50(H50), C50(H50A), C10(H10), C19(H19)
7.c Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C51(H51A,H51B), C51A(H51C,H51D), C201(H20A,H20B), C202(H20C,
 H20D), C203(H20E,H20F), C205(H20J,H20K), C205(H20L,H20M), C209(H20N,H20O),
 C210(H21A,H21B), C211(H21C,H21D), C213(H21H,H21I), C214(H21L,H21M), C214(H21J,
 H21K), C206(H20P,H20Q), C207(H20R,H20S), C215(H21N,H21O), C306(H30A,H30B),
 C307(H30C,H30D), C315(H31A,H31B), C9(H9A,H9B), C21(H21S,H21T), C101(H10A,H10B),
  C102(H10C,H10D), C103(H10E,H10F), C105(H10J,H10K), C106(H10L,H10M), C107(H10N,
 H10O), C109(H10S,H10T), C110(H11A,H11B), C111(H11C,H11D), C113(H11H,H11I),
 C114(H11J,H11K), C115(H11L,H11M)
7.d Aromatic/amide H refined with riding coordinates:
 N31(H31), N32(H32A), C32(H32B), C33(H33), N34(H34), C34(H34A), C35(H35),
 C38(H38), C44(H44), C45(H45), C46(H46), N35(H35A), C52(H52), C55(H55),
 C56(H56), C57(H57), C58(H58), N35A(H35B), C52A(H52A), C55A(H55A), C56A(H56A),
 C57A(H57A), C58A(H58A), N1(H1), N2(H2), C2(H2A), C3(H3), N4(H4), C4(H4A),
 N5(H5A), C5(H5B), C8(H8), C14(H14), C15(H15), C16(H16), C22(H22), C25(H25),
 C26(H26), C27(H27), C28(H28)
7.e Idealised Me refined as rotating group:
 C204(H20G,H20H,H20I), C212(H21E,H21F,H21G), C208(H20T,H20U,H20V), C216(H21P,
 H21Q,H21R), C308(H30E,H30F,H30G), C316(H31C,H31D,H31E), C104(H10G,H10H,H10I),
 C108(H10P,H10Q,H10R), C112(H11E,H11F,H11G), C116(H11N,H11O,H11P)
7.f Idealised tetrahedral OH refined as rotating group:
 O32(H32), O5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O31 O 0.2106(4) 0.1097(3) 0.8004(2) 0.0544(11) Uani 1 1 d . U . . .
N31 N 0.9152(4) 0.0981(3) 0.8103(3) 0.0358(10) Uani 1 1 d . U . . .
H31 H 1.003589 0.084194 0.794051 0.043 Uiso 1 1 calc R . . . .
C31 C 0.8736(5) 0.1652(3) 0.8609(3) 0.0330(12) Uani 1 1 d . U . . .
O32 O 0.2843(4) 0.0770(3) 0.6766(3) 0.0645(13) Uani 1 1 d . U . . .
H32 H 0.203143 0.056499 0.675269 0.097 Uiso 1 1 calc GR . . . .
N32 N 0.5225(4) 0.1630(3) 0.6812(3) 0.0327(10) Uani 1 1 d . U . . .
H32A H 0.581433 0.117216 0.665051 0.039 Uiso 1 1 calc R . . . .
C32 C 0.9530(6) 0.2221(4) 0.9016(4) 0.0397(13) Uani 1 1 d . U . . .
H32B H 1.053775 0.220157 0.895089 0.048 Uiso 1 1 calc R . . . .
O33 O 0.4339(4) 0.3129(3) 0.6514(3) 0.0541(11) Uani 1 1 d D U . . .
N33 N 0.6913(4) 0.1701(3) 0.5498(3) 0.0300(10) Uani 1 1 d . U . . .
C33 C 0.8812(6) 0.2815(4) 0.9517(4) 0.0464(15) Uani 1 1 d . U . . .
H33 H 0.933631 0.320883 0.980803 0.056 Uiso 1 1 calc R . . . .
O34 O 0.9733(4) 0.0837(3) 0.4235(2) 0.0476(10) Uani 1 1 d . U . . .
N34 N 0.8600(5) 0.0144(3) 0.5338(3) 0.0433(12) Uani 1 1 d . U . . .
H34 H 0.781715 0.018054 0.564257 0.052 Uiso 1 1 calc R . . . .
C34 C 0.7328(6) 0.2856(4) 0.9611(4) 0.0449(14) Uani 1 1 d . U . . .
H34A H 0.686465 0.327826 0.996231 0.054 Uiso 1 1 calc R . . . .
O35 O 1.0524(4) 0.0203(3) 0.6473(3) 0.0531(11) Uani 1 1 d . U . . .
C35 C 0.6526(6) 0.2296(4) 0.9203(3) 0.0365(13) Uani 1 1 d . U . . .
H35 H 0.551639 0.233425 0.926180 0.044 Uiso 1 1 calc R . . . .
O36 O 1.1526(5) -0.1234(3) 0.6325(3) 0.0724(14) Uani 1 1 d D U . . .
C36 C 0.7241(5) 0.1665(4) 0.8695(3) 0.0323(12) Uani 1 1 d . U . . .
C37 C 0.6797(5) 0.0947(4) 0.8240(3) 0.0325(12) Uani 1 1 d . U . . .
C38 C 0.7996(5) 0.0559(4) 0.7887(3) 0.0352(12) Uani 1 1 d . U . . .
H38 H 0.802108 0.006530 0.753965 0.042 Uiso 1 1 calc R . . . .
C39 C 0.5304(5) 0.0699(4) 0.8135(3) 0.0374(13) Uani 1 1 d . U . . .
H39A H 0.481776 0.062665 0.867728 0.045 Uiso 1 1 calc R . . . .
H39B H 0.532992 0.008501 0.790339 0.045 Uiso 1 1 calc R . . . .
C40 C 0.4433(5) 0.1452(4) 0.7571(3) 0.0350(13) Uani 1 1 d . U . . .
H40 H 0.429700 0.205014 0.784176 0.042 Uiso 1 1 calc R . . . .
C41 C 0.2991(5) 0.1096(4) 0.7453(4) 0.0416(14) Uani 1 1 d . U . . .
C42 C 0.5113(5) 0.2445(4) 0.6344(3) 0.0335(12) Uani 1 1 d . U . . .
C43 C 0.6038(5) 0.2469(3) 0.5585(3) 0.0298(11) Uani 1 1 d . U . . .
C44 C 0.6009(5) 0.3267(4) 0.5034(3) 0.0358(13) Uani 1 1 d . U . . .
H44 H 0.536436 0.379901 0.510883 0.043 Uiso 1 1 calc R . . . .
C45 C 0.6948(6) 0.3270(4) 0.4367(3) 0.0395(13) Uani 1 1 d . U . . .
H45 H 0.695404 0.380571 0.397532 0.047 Uiso 1 1 calc R . . . .
C46 C 0.7866(5) 0.2490(4) 0.4281(3) 0.0359(12) Uani 1 1 d . U . . .
H46 H 0.853332 0.248363 0.383603 0.043 Uiso 1 1 calc R . . . .
C47 C 0.7806(5) 0.1714(4) 0.4850(3) 0.0314(12) Uani 1 1 d . U . . .
C48 C 0.8813(5) 0.0857(4) 0.4776(3) 0.0350(12) Uani 1 1 d . U . . .
C49 C 1.0614(6) -0.0570(4) 0.6151(4) 0.0497(15) Uani 1 1 d . U . . .
C50 C 0.9573(6) -0.0688(4) 0.5482(4) 0.0453(14) Uani 1 1 d D U . . .
H50 H 1.016002 -0.073154 0.496874 0.054 Uiso 0.715(10) 1 calc R . P A 1
H50A H 1.013231 -0.077992 0.496624 0.054 Uiso 0.285(10) 1 calc R . P A 2
N35 N 0.5667(9) -0.1480(7) 0.7028(6) 0.042(2) Uani 0.715(10) 1 d D U P A 1
H35A H 0.474319 -0.139629 0.712377 0.050 Uiso 0.715(10) 1 calc R . P A 1
C51 C 0.8854(18) -0.1621(10) 0.5639(11) 0.049(4) Uani 0.715(10) 1 d D U P A 1
H51A H 0.837615 -0.174503 0.513776 0.059 Uiso 0.715(10) 1 calc R . P A 1
H51B H 0.958790 -0.214485 0.577149 0.059 Uiso 0.715(10) 1 calc R . P A 1
C52 C 0.6343(13) -0.1385(13) 0.6280(7) 0.047(3) Uani 0.715(10) 1 d D U P A 1
H52 H 0.587000 -0.119964 0.578081 0.056 Uiso 0.715(10) 1 calc R . P A 1
C53 C 0.7764(12) -0.1587(11) 0.6338(6) 0.037(3) Uani 0.715(10) 1 d D U P A 1
C54 C 0.8025(11) -0.1780(8) 0.7202(6) 0.032(2) Uani 0.715(10) 1 d D U P A 1
C55 C 0.9255(10) -0.2014(7) 0.7663(5) 0.036(2) Uani 0.715(10) 1 d D U P A 1
H55 H 1.017375 -0.206467 0.740840 0.044 Uiso 0.715(10) 1 calc R . P A 1
C56 C 0.9079(11) -0.2167(6) 0.8496(5) 0.041(2) Uani 0.715(10) 1 d D U P A 1
H56 H 0.989765 -0.231330 0.882164 0.049 Uiso 0.715(10) 1 calc R . P A 1
C57 C 0.7725(12) -0.2114(8) 0.8880(6) 0.043(3) Uani 0.715(10) 1 d D U P A 1
H57 H 0.765509 -0.222691 0.945778 0.051 Uiso 0.715(10) 1 calc R . P A 1
C58 C 0.6491(11) -0.1901(12) 0.8441(6) 0.037(3) Uani 0.715(10) 1 d D U P A 1
H58 H 0.557209 -0.187453 0.869610 0.044 Uiso 0.715(10) 1 calc R . P A 1
C59 C 0.6689(10) -0.1730(6) 0.7602(6) 0.035(2) Uani 0.715(10) 1 d D U P A 1
N35A N 0.508(2) -0.1301(19) 0.6749(12) 0.043(5) Uani 0.285(10) 1 d D U P A 2
H35B H 0.414583 -0.119411 0.676546 0.051 Uiso 0.285(10) 1 calc R . P A 2
C51A C 0.861(4) -0.151(2) 0.566(3) 0.039(7) Uani 0.285(10) 1 d D U P A 2
H51C H 0.824672 -0.164771 0.513009 0.047 Uiso 0.285(10) 1 calc R . P A 2
H51D H 0.922528 -0.207138 0.586857 0.047 Uiso 0.285(10) 1 calc R . P A 2
C52A C 0.593(3) -0.126(3) 0.6057(13) 0.029(5) Uani 0.285(10) 1 d D U P A 2
H52A H 0.558610 -0.113059 0.551807 0.035 Uiso 0.285(10) 1 calc R . P A 2
C53A C 0.733(3) -0.144(3) 0.6242(13) 0.041(8) Uani 0.285(10) 1 d D U P A 2
C54A C 0.732(3) -0.167(2) 0.7126(12) 0.037(5) Uani 0.285(10) 1 d D U P A 2
C55A C 0.841(3) -0.191(2) 0.7679(13) 0.054(7) Uani 0.285(10) 1 d D U P A 2
H55A H 0.937300 -0.201915 0.749868 0.064 Uiso 0.285(10) 1 calc R . P A 2
C56A C 0.804(4) -0.197(2) 0.8506(14) 0.056(8) Uani 0.285(10) 1 d D U P A 2
H56A H 0.876563 -0.207789 0.890231 0.068 Uiso 0.285(10) 1 calc R . P A 2
C57A C 0.661(4) -0.186(4) 0.8754(16) 0.072(12) Uani 0.285(10) 1 d D U P A 2
H57A H 0.639401 -0.195223 0.932275 0.087 Uiso 0.285(10) 1 calc R . P A 2
C58A C 0.549(3) -0.1641(17) 0.8230(12) 0.059(7) Uani 0.285(10) 1 d D U P A 2
H58A H 0.452136 -0.156874 0.840843 0.071 Uiso 0.285(10) 1 calc R . P A 2
C59A C 0.593(3) -0.153(3) 0.7409(12) 0.047(7) Uani 0.285(10) 1 d D U P A 2
N201 N 0.7358(6) 0.5191(3) 0.7250(3) 0.0532(12) Uani 1 1 d . U . . .
C201 C 0.7547(7) 0.5839(4) 0.6470(4) 0.0500(15) Uani 1 1 d . U . . .
H20A H 0.707102 0.646727 0.655075 0.060 Uiso 1 1 calc R . . . .
H20B H 0.857690 0.591938 0.637937 0.060 Uiso 1 1 calc R . . . .
C202 C 0.6977(6) 0.5515(4) 0.5710(4) 0.0476(14) Uani 1 1 d . U . . .
H20C H 0.598079 0.534952 0.581198 0.057 Uiso 1 1 calc R . . . .
H20D H 0.755336 0.494349 0.556382 0.057 Uiso 1 1 calc R . . . .
C203 C 0.7030(6) 0.6294(4) 0.5004(4) 0.0452(14) Uani 1 1 d . U . . .
H20E H 0.648611 0.687217 0.516062 0.054 Uiso 1 1 calc R . . . .
H20F H 0.803163 0.644224 0.489127 0.054 Uiso 1 1 calc R . . . .
C204 C 0.6410(6) 0.5999(4) 0.4235(4) 0.0451(14) Uani 1 1 d . U . . .
H20G H 0.642112 0.652233 0.380108 0.068 Uiso 1 1 calc GR . . . .
H20H H 0.542593 0.583639 0.434864 0.068 Uiso 1 1 calc GR . . . .
H20I H 0.698215 0.544930 0.405961 0.068 Uiso 1 1 calc GR . . . .
C205 C 0.8048(9) 0.4201(4) 0.7145(4) 0.077(2) Uani 1 1 d D U . . .
H20J H 0.764517 0.396941 0.666115 0.092 Uiso 0.570(14) 1 calc R . P B 1
H20K H 0.779878 0.376902 0.762855 0.092 Uiso 0.570(14) 1 calc R . P B 1
H20L H 0.808829 0.384909 0.769489 0.092 Uiso 0.430(14) 1 calc R . P B 2
H20M H 0.738546 0.388532 0.682599 0.092 Uiso 0.430(14) 1 calc R . P B 2
C209 C 0.8076(7) 0.5624(4) 0.7917(4) 0.0515(15) Uani 1 1 d . U . . .
H20N H 0.777025 0.630605 0.787810 0.062 Uiso 1 1 calc R . . . .
H20O H 0.911829 0.556554 0.780943 0.062 Uiso 1 1 calc R . . . .
C210 C 0.7785(7) 0.5202(5) 0.8787(4) 0.0592(17) Uani 1 1 d . U . . .
H21A H 0.683984 0.546049 0.897642 0.071 Uiso 1 1 calc R . . . .
H21B H 0.775637 0.450940 0.879393 0.071 Uiso 1 1 calc R . . . .
C211 C 0.8912(7) 0.5411(4) 0.9372(4) 0.0587(17) Uani 1 1 d . U . . .
H21C H 0.981765 0.504922 0.924497 0.070 Uiso 1 1 calc R . . . .
H21D H 0.907605 0.609112 0.928216 0.070 Uiso 1 1 calc R . . . .
C212 C 0.8509(8) 0.5168(5) 1.0265(4) 0.0675(19) Uani 1 1 d . U . . .
H21E H 0.826630 0.450923 1.035010 0.101 Uiso 1 1 calc GR . . . .
H21F H 0.768610 0.558367 1.041515 0.101 Uiso 1 1 calc GR . . . .
H21G H 0.931643 0.525304 1.060510 0.101 Uiso 1 1 calc GR . . . .
C213 C 0.5816(8) 0.5083(5) 0.7460(5) 0.075(2) Uani 1 1 d . U . . .
H21H H 0.541636 0.474016 0.703726 0.090 Uiso 1 1 calc R . . . .
H21I H 0.575609 0.468220 0.798457 0.090 Uiso 1 1 calc R . . . .
C214 C 0.4899(8) 0.5967(7) 0.7531(6) 0.103(3) Uani 1 1 d D U . . .
H21L H 0.466971 0.630308 0.698988 0.124 Uiso 0.602(18) 1 calc R . P C 2
H21M H 0.534078 0.639751 0.786759 0.124 Uiso 0.602(18) 1 calc R . P C 2
H21J H 0.503358 0.634084 0.699798 0.124 Uiso 0.398(18) 1 calc R . P C 1
H21K H 0.539324 0.629445 0.792969 0.124 Uiso 0.398(18) 1 calc R . P C 1
C206 C 0.9677(17) 0.4165(12) 0.7041(13) 0.086(6) Uani 0.570(14) 1 d D U P B 1
H20P H 1.007169 0.431528 0.755905 0.103 Uiso 0.570(14) 1 calc R . P B 1
H20Q H 0.991355 0.467360 0.661553 0.103 Uiso 0.570(14) 1 calc R . P B 1
C207 C 1.0478(13) 0.3210(7) 0.6806(7) 0.049(3) Uani 0.570(14) 1 d D U P B 1
H20R H 1.151920 0.327228 0.679934 0.059 Uiso 0.570(14) 1 calc R . P B 1
H20S H 1.026490 0.269494 0.723042 0.059 Uiso 0.570(14) 1 calc R . P B 1
C208 C 1.0070(17) 0.2951(10) 0.6000(8) 0.057(4) Uani 0.570(14) 1 d D U P B 1
H20T H 1.026023 0.346355 0.557813 0.085 Uiso 0.570(14) 1 calc GR . P B 1
H20U H 0.905238 0.284640 0.601387 0.085 Uiso 0.570(14) 1 calc GR . P B 1
H20V H 1.062755 0.237172 0.587693 0.085 Uiso 0.570(14) 1 calc GR . P B 1
C215 C 0.328(2) 0.617(2) 0.7746(15) 0.098(7) Uani 0.398(18) 1 d D U P C 1
H21N H 0.294599 0.683168 0.756236 0.117 Uiso 0.398(18) 1 calc R . P C 1
H21O H 0.268857 0.573583 0.750269 0.117 Uiso 0.398(18) 1 calc R . P C 1
C216 C 0.327(3) 0.600(2) 0.8648(15) 0.126(10) Uani 0.398(18) 1 d D U P C 1
H21P H 0.403750 0.552397 0.881851 0.189 Uiso 0.398(18) 1 calc GR . P C 1
H21Q H 0.235034 0.577486 0.884231 0.189 Uiso 0.398(18) 1 calc GR . P C 1
H21R H 0.341334 0.659016 0.888165 0.189 Uiso 0.398(18) 1 calc GR . P C 1
C306 C 0.946(2) 0.4071(15) 0.6766(17) 0.093(7) Uani 0.430(14) 1 d D U P B 2
H30A H 1.022532 0.411311 0.715515 0.111 Uiso 0.430(14) 1 calc R . P B 2
H30B H 0.958216 0.452842 0.628007 0.111 Uiso 0.430(14) 1 calc R . P B 2
C307 C 0.9385(16) 0.3032(11) 0.6527(10) 0.052(4) Uani 0.430(14) 1 d D U P B 2
H30C H 0.914870 0.259477 0.700932 0.063 Uiso 0.430(14) 1 calc R . P B 2
H30D H 0.866956 0.300910 0.610286 0.063 Uiso 0.430(14) 1 calc R . P B 2
C308 C 1.084(2) 0.2801(14) 0.6213(13) 0.066(6) Uani 0.430(14) 1 d D U P B 2
H30E H 1.116339 0.334812 0.586981 0.099 Uiso 0.430(14) 1 calc GR . P B 2
H30F H 1.083322 0.226324 0.588831 0.099 Uiso 0.430(14) 1 calc GR . P B 2
H30G H 1.147892 0.263907 0.667144 0.099 Uiso 0.430(14) 1 calc GR . P B 2
C315 C 0.3518(15) 0.5533(11) 0.7982(14) 0.104(6) Uani 0.602(18) 1 d D U P C 2
H31A H 0.318229 0.502775 0.768307 0.125 Uiso 0.602(18) 1 calc R . P C 2
H31B H 0.373284 0.527135 0.854859 0.125 Uiso 0.602(18) 1 calc R . P C 2
C316 C 0.2422(19) 0.6359(13) 0.7973(19) 0.166(12) Uani 0.602(18) 1 d D U P C 2
H31C H 0.167743 0.622047 0.838731 0.249 Uiso 0.602(18) 1 calc GR . P C 2
H31D H 0.199552 0.647395 0.743346 0.249 Uiso 0.602(18) 1 calc GR . P C 2
H31E H 0.287944 0.692166 0.809309 0.249 Uiso 0.602(18) 1 calc GR . P C 2
O1 O 0.7450(3) 0.7305(3) 0.1044(2) 0.0447(10) Uani 1 1 d . U . . .
N1 N 0.0387(4) 0.7154(3) 0.0823(3) 0.0322(10) Uani 1 1 d . U . . .
H1 H -0.047303 0.697268 0.094431 0.039 Uiso 1 1 calc R . . . .
C1 C 0.0692(5) 0.8028(3) 0.0467(3) 0.0298(11) Uani 1 1 d . U . . .
O2 O 0.6749(3) 0.6221(2) 0.2016(2) 0.0411(10) Uani 1 1 d . U . . .
N2 N 0.4218(4) 0.7237(3) 0.2180(3) 0.0304(10) Uani 1 1 d . U . . .
H2 H 0.362021 0.679198 0.227452 0.036 Uiso 1 1 calc R . . . .
C2 C -0.0226(5) 0.8815(4) 0.0232(3) 0.0344(12) Uani 1 1 d . U . . .
H2A H -0.122725 0.880822 0.032117 0.041 Uiso 1 1 calc R . . . .
O3 O 0.5111(4) 0.8491(2) 0.2660(2) 0.0388(9) Uani 1 1 d . U . . .
N3 N 0.2720(4) 0.6880(3) 0.3581(3) 0.0310(10) Uani 1 1 d . U . . .
C3 C 0.0374(6) 0.9601(4) -0.0133(3) 0.0379(13) Uani 1 1 d . U . . .
H3 H -0.022296 1.015163 -0.029595 0.045 Uiso 1 1 calc R . . . .
O4 O 0.0807(4) 0.5409(3) 0.5012(2) 0.0503(10) Uani 1 1 d D U . . .
N4 N 0.0837(4) 0.5549(3) 0.3636(3) 0.0343(10) Uani 1 1 d . U . . .
H4 H 0.104662 0.591883 0.319469 0.041 Uiso 1 1 calc R . . . .
C4 C 0.1848(6) 0.9610(4) -0.0271(3) 0.0373(13) Uani 1 1 d . U . . .
H4A H 0.222924 1.016146 -0.053489 0.045 Uiso 1 1 calc R . . . .
O5 O -0.0764(3) 0.5624(2) 0.2346(2) 0.0349(9) Uani 1 1 d . U . . .
H5 H -0.158243 0.584914 0.220783 0.052 Uiso 1 1 calc GR . . . .
N5 N 0.4766(5) 0.4302(3) 0.2553(3) 0.0541(14) Uani 1 1 d . U . . .
H5A H 0.565751 0.444116 0.257667 0.065 Uiso 1 1 calc R . . . .
C5 C 0.2752(5) 0.8840(3) -0.0034(3) 0.0308(12) Uani 1 1 d . U . . .
H5B H 0.375119 0.885671 -0.012621 0.037 Uiso 1 1 calc R . . . .
O6 O -0.1726(4) 0.4259(2) 0.2742(2) 0.0439(10) Uani 1 1 d . U . . .
C6 C 0.2175(5) 0.8016(3) 0.0351(3) 0.0278(11) Uani 1 1 d . U . . .
C7 C 0.2776(5) 0.7102(3) 0.0681(3) 0.0281(11) Uani 1 1 d . U . . .
C8 C 0.1633(5) 0.6610(4) 0.0959(3) 0.0323(12) Uani 1 1 d . U . . .
H8 H 0.169872 0.597955 0.121120 0.039 Uiso 1 1 calc R . . . .
C9 C 0.4313(5) 0.6790(3) 0.0779(3) 0.0290(11) Uani 1 1 d . U . . .
H9A H 0.481982 0.689870 0.024648 0.035 Uiso 1 1 calc R . . . .
H9B H 0.440982 0.610396 0.095315 0.035 Uiso 1 1 calc R . . . .
C10 C 0.5004(5) 0.7315(3) 0.1406(3) 0.0281(11) Uani 1 1 d . U . . .
H10 H 0.498222 0.799796 0.119505 0.034 Uiso 1 1 calc R . . . .
C11 C 0.6541(5) 0.6940(4) 0.1493(3) 0.0293(11) Uani 1 1 d . U . . .
C12 C 0.4370(5) 0.7812(3) 0.2750(3) 0.0296(11) Uani 1 1 d . U . . .
C13 C 0.3586(5) 0.7590(3) 0.3547(3) 0.0301(11) Uani 1 1 d . U . . .
C14 C 0.3802(6) 0.8083(4) 0.4197(3) 0.0366(13) Uani 1 1 d . U . . .
H14 H 0.440208 0.859143 0.414014 0.044 Uiso 1 1 calc R . . . .
C15 C 0.3133(6) 0.7830(4) 0.4937(4) 0.0444(14) Uani 1 1 d . U . . .
H15 H 0.326825 0.815835 0.539865 0.053 Uiso 1 1 calc R . . . .
C16 C 0.2262(6) 0.7088(4) 0.4988(4) 0.0423(14) Uani 1 1 d . U . . .
H16 H 0.179362 0.689536 0.548952 0.051 Uiso 1 1 calc R . . . .
C17 C 0.2083(5) 0.6634(4) 0.4307(4) 0.0346(12) Uani 1 1 d . U . . .
C18 C 0.1181(5) 0.5808(4) 0.4352(4) 0.0355(12) Uani 1 1 d . U . . .
C19 C 0.0135(5) 0.4697(3) 0.3529(3) 0.0348(12) Uani 1 1 d . U . . .
H19 H -0.047254 0.456283 0.402991 0.042 Uiso 1 1 calc R . . . .
C20 C -0.0863(5) 0.4855(4) 0.2813(3) 0.0336(12) Uani 1 1 d . U . . .
C21 C 0.1246(6) 0.3839(4) 0.3495(4) 0.0413(14) Uani 1 1 d . U . . .
H21S H 0.157890 0.364020 0.405532 0.050 Uiso 1 1 calc R . . . .
H21T H 0.076424 0.330818 0.331099 0.050 Uiso 1 1 calc R . . . .
C22 C 0.3814(6) 0.4233(4) 0.3197(4) 0.0469(15) Uani 1 1 d . U . . .
H22 H 0.402122 0.432925 0.374149 0.056 Uiso 1 1 calc R . . . .
C23 C 0.2525(5) 0.4006(4) 0.2948(4) 0.0393(13) Uani 1 1 d . U . . .
C24 C 0.2685(6) 0.3938(3) 0.2091(4) 0.0379(13) Uani 1 1 d . U . . .
C25 C 0.1775(7) 0.3737(4) 0.1497(4) 0.0493(15) Uani 1 1 d . U . . .
H25 H 0.081295 0.361441 0.162921 0.059 Uiso 1 1 calc R . . . .
C26 C 0.2316(7) 0.3719(4) 0.0695(4) 0.0578(17) Uani 1 1 d . U . . .
H26 H 0.170982 0.359375 0.027461 0.069 Uiso 1 1 calc R . . . .
C27 C 0.3734(7) 0.3884(4) 0.0511(4) 0.0570(17) Uani 1 1 d . U . . .
H27 H 0.407793 0.384984 -0.003482 0.068 Uiso 1 1 calc R . . . .
C28 C 0.4647(6) 0.4091(4) 0.1079(4) 0.0526(16) Uani 1 1 d . U . . .
H28 H 0.560818 0.421009 0.094193 0.063 Uiso 1 1 calc R . . . .
C29 C 0.4104(6) 0.4120(4) 0.1872(4) 0.0420(14) Uani 1 1 d . U . . .
N101 N 0.1773(4) 0.0595(3) 0.2239(2) 0.0248(9) Uani 1 1 d . U . . .
C101 C 0.2700(5) 0.0902(3) 0.1508(3) 0.0290(11) Uani 1 1 d . U . . .
H10A H 0.292434 0.156166 0.154672 0.035 Uiso 1 1 calc R . . . .
H10B H 0.214184 0.089713 0.100874 0.035 Uiso 1 1 calc R . . . .
C102 C 0.4089(5) 0.0305(3) 0.1411(3) 0.0276(11) Uani 1 1 d . U . . .
H10C H 0.388288 -0.034338 0.131312 0.033 Uiso 1 1 calc R . . . .
H10D H 0.463356 0.026610 0.191934 0.033 Uiso 1 1 calc R . . . .
C103 C 0.4981(5) 0.0735(3) 0.0696(3) 0.0331(12) Uani 1 1 d . U . . .
H10E H 0.440336 0.082231 0.019744 0.040 Uiso 1 1 calc R . . . .
H10F H 0.524700 0.136320 0.081463 0.040 Uiso 1 1 calc R . . . .
C104 C 0.6326(5) 0.0107(4) 0.0543(3) 0.0383(13) Uani 1 1 d . U . . .
H10G H 0.688865 0.041013 0.009437 0.057 Uiso 1 1 calc GR . . . .
H10H H 0.606391 -0.050490 0.039850 0.057 Uiso 1 1 calc GR . . . .
H10I H 0.689221 0.001172 0.103838 0.057 Uiso 1 1 calc GR . . . .
C105 C 0.1281(5) -0.0375(3) 0.2125(3) 0.0279(11) Uani 1 1 d . U . . .
H10J H 0.212907 -0.083116 0.212015 0.034 Uiso 1 1 calc R . . . .
H10K H 0.083823 -0.034246 0.158397 0.034 Uiso 1 1 calc R . . . .
C106 C 0.0220(5) -0.0752(3) 0.2775(3) 0.0324(12) Uani 1 1 d . U . . .
H10L H 0.067527 -0.083829 0.331398 0.039 Uiso 1 1 calc R . . . .
H10M H -0.061417 -0.028849 0.280588 0.039 Uiso 1 1 calc R . . . .
C107 C -0.0273(5) -0.1691(3) 0.2572(3) 0.0303(12) Uani 1 1 d . U . . .
H10N H -0.080356 -0.158997 0.205739 0.036 Uiso 1 1 calc R . . . .
H10O H 0.057199 -0.213181 0.248657 0.036 Uiso 1 1 calc R . . . .
C108 C -0.1216(6) -0.2133(3) 0.3242(3) 0.0384(13) Uani 1 1 d . U . . .
H10P H -0.149865 -0.273663 0.309083 0.058 Uiso 1 1 calc GR . . . .
H10Q H -0.206870 -0.170759 0.331740 0.058 Uiso 1 1 calc GR . . . .
H10R H -0.069181 -0.223919 0.375241 0.058 Uiso 1 1 calc GR . . . .
C109 C 0.2595(5) 0.0502(3) 0.3030(3) 0.0261(11) Uani 1 1 d . U . . .
H10S H 0.192988 0.033068 0.348919 0.031 Uiso 1 1 calc R . . . .
H10T H 0.333852 -0.002604 0.301145 0.031 Uiso 1 1 calc R . . . .
C110 C 0.3304(5) 0.1375(3) 0.3211(3) 0.0329(12) Uani 1 1 d . U . . .
H11A H 0.256477 0.188095 0.332222 0.039 Uiso 1 1 calc R . . . .
H11B H 0.387859 0.160557 0.272809 0.039 Uiso 1 1 calc R . . . .
C111 C 0.4264(6) 0.1152(4) 0.3946(3) 0.0386(13) Uani 1 1 d . U . . .
H11C H 0.498626 0.063856 0.382845 0.046 Uiso 1 1 calc R . . . .
H11D H 0.477696 0.171725 0.401551 0.046 Uiso 1 1 calc R . . . .
C112 C 0.3502(7) 0.0861(5) 0.4739(4) 0.0616(18) Uani 1 1 d . U . . .
H11E H 0.305438 0.027142 0.469444 0.092 Uiso 1 1 calc GR . . . .
H11F H 0.276817 0.135680 0.485799 0.092 Uiso 1 1 calc GR . . . .
H11G H 0.418846 0.076407 0.518110 0.092 Uiso 1 1 calc GR . . . .
C113 C 0.0530(5) 0.1322(3) 0.2300(3) 0.0271(11) Uani 1 1 d . U . . .
H11H H 0.091176 0.193913 0.235262 0.032 Uiso 1 1 calc R . . . .
H11I H -0.001869 0.114873 0.280841 0.032 Uiso 1 1 calc R . . . .
C114 C -0.0486(5) 0.1445(4) 0.1599(3) 0.0344(12) Uani 1 1 d . U . . .
H11J H -0.079735 0.082202 0.149473 0.041 Uiso 1 1 calc R . . . .
H11K H 0.000506 0.171483 0.109899 0.041 Uiso 1 1 calc R . . . .
C115 C -0.1791(5) 0.2103(4) 0.1800(4) 0.0434(14) Uani 1 1 d . U . . .
H11L H -0.146148 0.265980 0.203008 0.052 Uiso 1 1 calc R . . . .
H11M H -0.228686 0.232941 0.128736 0.052 Uiso 1 1 calc R . . . .
C116 C -0.2842(5) 0.1640(4) 0.2398(4) 0.0470(15) Uani 1 1 d . U . . .
H11N H -0.327774 0.114356 0.214443 0.070 Uiso 1 1 calc GR . . . .
H11O H -0.358652 0.211468 0.254809 0.070 Uiso 1 1 calc GR . . . .
H11P H -0.234269 0.136177 0.288867 0.070 Uiso 1 1 calc GR . . . .
O401 O 0.3400(5) 0.4927(3) 0.5862(4) 0.0879(18) Uani 1 1 d . U . . .
H40A H 0.251286 0.497488 0.571965 0.132 Uiso 1 1 d DG . . . .
H40B H 0.351855 0.437261 0.613405 0.132 Uiso 1 1 d DG . . . .
O402 O 0.2852(6) -0.1307(4) 0.7755(4) 0.063(2) Uani 0.715(10) 1 d . U P A 1
H40C H 0.269610 -0.173637 0.815519 0.095 Uiso 0.715(10) 1 d G . P A 1
H40D H 0.258971 -0.154522 0.732235 0.095 Uiso 0.715(10) 1 d DG . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O31 C41 1.212(6) . ?
N31 H31 0.8800 . ?
N31 C31 1.359(7) . ?
N31 C38 1.358(7) . ?
C31 C32 1.380(7) . ?
C31 C36 1.408(7) . ?
O32 H32 0.8400 . ?
O32 C41 1.283(7) . ?
N32 H32A 0.8800 . ?
N32 C40 1.447(6) . ?
N32 C42 1.327(6) . ?
C32 H32B 0.9500 . ?
C32 C33 1.369(8) . ?
O33 C42 1.222(6) . ?
N33 C43 1.335(6) . ?
N33 C47 1.337(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.398(8) . ?
O34 C48 1.224(6) . ?
N34 H34 0.8800 . ?
N34 C48 1.327(7) . ?
N34 C50 1.447(7) . ?
C34 H34A 0.9500 . ?
C34 C35 1.377(8) . ?
O35 C49 1.268(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.410(7) . ?
O36 C49 1.245(7) . ?
C36 C37 1.424(7) . ?
C37 C38 1.359(7) . ?
C37 C39 1.495(7) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.548(7) . ?
C40 H40 1.0000 . ?
C40 C41 1.510(7) . ?
C42 C43 1.501(7) . ?
C43 C44 1.382(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.387(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.372(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.380(7) . ?
C47 C48 1.500(7) . ?
C49 C50 1.527(9) . ?
C50 H50 1.0000 . ?
C50 H50A 1.0000 . ?
C50 C51 1.536(11) . ?
C50 C51A 1.54(2) . ?
N35 H35A 0.8800 . ?
N35 C52 1.369(11) . ?
N35 C59 1.371(11) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C53 1.520(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.350(12) . ?
C53 C54 1.447(12) . ?
C54 C55 1.403(12) . ?
C54 C59 1.401(12) . ?
C55 H55 0.9500 . ?
C55 C56 1.374(10) . ?
C56 H56 0.9500 . ?
C56 C57 1.405(14) . ?
C57 H57 0.9500 . ?
C57 C58 1.384(15) . ?
C58 H58 0.9500 . ?
C58 C59 1.387(13) . ?
N35A H35B 0.8800 . ?
N35A C52A 1.372(18) . ?
N35A C59A 1.37(2) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C51A C53A 1.515(19) . ?
C52A H52A 0.9500 . ?
C52A C53A 1.36(2) . ?
C53A C54A 1.46(2) . ?
C54A C55A 1.39(2) . ?
C54A C59A 1.38(2) . ?
C55A H55A 0.9500 . ?
C55A C56A 1.39(2) . ?
C56A H56A 0.9500 . ?
C56A C57A 1.40(3) . ?
C57A H57A 0.9500 . ?
C57A C58A 1.38(3) . ?
C58A H58A 0.9500 . ?
C58A C59A 1.40(2) . ?
N201 C201 1.519(7) . ?
N201 C205 1.532(8) . ?
N201 C209 1.514(8) . ?
N201 C213 1.498(8) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C201 C202 1.506(8) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C202 C203 1.527(8) . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C203 C204 1.521(8) . ?
C204 H20G 0.9800 . ?
C204 H20H 0.9800 . ?
C204 H20I 0.9800 . ?
C205 H20J 0.9900 . ?
C205 H20K 0.9900 . ?
C205 H20L 0.9900 . ?
C205 H20M 0.9900 . ?
C205 C206 1.535(16) . ?
C205 C306 1.456(19) . ?
C209 H20N 0.9900 . ?
C209 H20O 0.9900 . ?
C209 C210 1.523(8) . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C210 C211 1.520(9) . ?
C211 H21C 0.9900 . ?
C211 H21D 0.9900 . ?
C211 C212 1.520(9) . ?
C212 H21E 0.9800 . ?
C212 H21F 0.9800 . ?
C212 H21G 0.9800 . ?
C213 H21H 0.9900 . ?
C213 H21I 0.9900 . ?
C213 C214 1.485(11) . ?
C214 H21L 0.9900 . ?
C214 H21M 0.9900 . ?
C214 H21J 0.9900 . ?
C214 H21K 0.9900 . ?
C214 C215 1.564(19) . ?
C214 C315 1.612(15) . ?
C206 H20P 0.9900 . ?
C206 H20Q 0.9900 . ?
C206 C207 1.583(15) . ?
C207 H20R 0.9900 . ?
C207 H20S 0.9900 . ?
C207 C208 1.483(14) . ?
C208 H20T 0.9800 . ?
C208 H20U 0.9800 . ?
C208 H20V 0.9800 . ?
C215 H21N 0.9900 . ?
C215 H21O 0.9900 . ?
C215 C216 1.48(2) . ?
C216 H21P 0.9800 . ?
C216 H21Q 0.9800 . ?
C216 H21R 0.9800 . ?
C306 H30A 0.9900 . ?
C306 H30B 0.9900 . ?
C306 C307 1.579(19) . ?
C307 H30C 0.9900 . ?
C307 H30D 0.9900 . ?
C307 C308 1.471(18) . ?
C308 H30E 0.9800 . ?
C308 H30F 0.9800 . ?
C308 H30G 0.9800 . ?
C315 H31A 0.9900 . ?
C315 H31B 0.9900 . ?
C315 C316 1.50(2) . ?
C316 H31C 0.9800 . ?
C316 H31D 0.9800 . ?
C316 H31E 0.9800 . ?
O1 C11 1.224(6) . ?
N1 H1 0.8800 . ?
N1 C1 1.371(6) . ?
N1 C8 1.366(6) . ?
C1 C2 1.393(7) . ?
C1 C6 1.402(6) . ?
O2 C11 1.279(6) . ?
N2 H2 0.8800 . ?
N2 C10 1.454(6) . ?
N2 C12 1.327(6) . ?
C2 H2A 0.9500 . ?
C2 C3 1.371(7) . ?
O3 C12 1.232(6) . ?
N3 C13 1.345(6) . ?
N3 C17 1.346(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.400(7) . ?
O4 C18 1.229(6) . ?
N4 H4 0.8800 . ?
N4 C18 1.328(7) . ?
N4 C19 1.457(6) . ?
C4 H4A 0.9500 . ?
C4 C5 1.368(7) . ?
O5 H5 0.8400 . ?
O5 C20 1.283(6) . ?
N5 H5A 0.8800 . ?
N5 C22 1.367(7) . ?
N5 C29 1.357(8) . ?
C5 H5B 0.9500 . ?
C5 C6 1.416(7) . ?
O6 C20 1.238(6) . ?
C6 C7 1.441(6) . ?
C7 C8 1.373(6) . ?
C7 C9 1.489(6) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.524(7) . ?
C10 H10 1.0000 . ?
C10 C11 1.509(6) . ?
C12 C13 1.503(7) . ?
C13 C14 1.367(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.374(8) . ?
C17 C18 1.501(7) . ?
C19 H19 1.0000 . ?
C19 C20 1.518(8) . ?
C19 C21 1.552(7) . ?
C21 H21S 0.9900 . ?
C21 H21T 0.9900 . ?
C21 C23 1.501(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.365(8) . ?
C23 C24 1.427(8) . ?
C24 C25 1.385(8) . ?
C24 C29 1.410(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.403(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.360(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.391(8) . ?
N101 C101 1.513(6) . ?
N101 C105 1.525(6) . ?
N101 C109 1.525(6) . ?
N101 C113 1.510(6) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C101 C102 1.517(6) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C102 C103 1.530(7) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C103 C104 1.523(7) . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C105 H10J 0.9900 . ?
C105 H10K 0.9900 . ?
C105 C106 1.528(7) . ?
C106 H10L 0.9900 . ?
C106 H10M 0.9900 . ?
C106 C107 1.524(7) . ?
C107 H10N 0.9900 . ?
C107 H10O 0.9900 . ?
C107 C108 1.512(7) . ?
C108 H10P 0.9800 . ?
C108 H10Q 0.9800 . ?
C108 H10R 0.9800 . ?
C109 H10S 0.9900 . ?
C109 H10T 0.9900 . ?
C109 C110 1.518(7) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C110 C111 1.526(7) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C111 C112 1.507(8) . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C113 H11H 0.9900 . ?
C113 H11I 0.9900 . ?
C113 C114 1.510(7) . ?
C114 H11J 0.9900 . ?
C114 H11K 0.9900 . ?
C114 C115 1.535(7) . ?
C115 H11L 0.9900 . ?
C115 H11M 0.9900 . ?
C115 C116 1.515(7) . ?
C116 H11N 0.9800 . ?
C116 H11O 0.9800 . ?
C116 H11P 0.9800 . ?
O401 H40A 0.8697 . ?
O401 H40B 0.8697 . ?
O402 H40C 0.8707 . ?
O402 H40D 0.8698 . ?

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
C31 N31 H31 125.2 . . ?
C38 N31 H31 125.2 . . ?
C38 N31 C31 109.6(4) . . ?
N31 C31 C32 130.6(5) . . ?
N31 C31 C36 107.0(4) . . ?
C32 C31 C36 122.4(5) . . ?
C41 O32 H32 109.5 . . ?
C40 N32 H32A 118.2 . . ?
C42 N32 H32A 118.2 . . ?
C42 N32 C40 123.6(4) . . ?
C31 C32 H32B 121.2 . . ?
C33 C32 C31 117.6(5) . . ?
C33 C32 H32B 121.2 . . ?
C43 N33 C47 118.1(4) . . ?
C32 C33 H33 119.2 . . ?
C32 C33 C34 121.7(5) . . ?
C34 C33 H33 119.2 . . ?
C48 N34 H34 117.9 . . ?
C48 N34 C50 124.2(5) . . ?
C50 N34 H34 117.9 . . ?
C33 C34 H34A 119.4 . . ?
C35 C34 C33 121.1(5) . . ?
C35 C34 H34A 119.4 . . ?
C34 C35 H35 120.8 . . ?
C34 C35 C36 118.3(5) . . ?
C36 C35 H35 120.8 . . ?
C31 C36 C35 118.8(5) . . ?
C31 C36 C37 107.1(4) . . ?
C35 C36 C37 134.0(5) . . ?
C36 C37 C39 127.1(5) . . ?
C38 C37 C36 106.3(4) . . ?
C38 C37 C39 126.5(5) . . ?
N31 C38 C37 109.9(5) . . ?
N31 C38 H38 125.0 . . ?
C37 C38 H38 125.0 . . ?
C37 C39 H39A 109.0 . . ?
C37 C39 H39B 109.0 . . ?
C37 C39 C40 112.8(4) . . ?
H39A C39 H39B 107.8 . . ?
C40 C39 H39A 109.0 . . ?
C40 C39 H39B 109.0 . . ?
N32 C40 C39 108.7(4) . . ?
N32 C40 H40 109.0 . . ?
N32 C40 C41 112.8(5) . . ?
C39 C40 H40 109.0 . . ?
C41 C40 C39 108.3(4) . . ?
C41 C40 H40 109.0 . . ?
O31 C41 O32 125.3(5) . . ?
O31 C41 C40 119.6(6) . . ?
O32 C41 C40 115.0(5) . . ?
N32 C42 C43 114.3(4) . . ?
O33 C42 N32 123.6(5) . . ?
O33 C42 C43 122.1(5) . . ?
N33 C43 C42 116.4(4) . . ?
N33 C43 C44 122.9(5) . . ?
C44 C43 C42 120.6(5) . . ?
C43 C44 H44 120.9 . . ?
C43 C44 C45 118.1(5) . . ?
C45 C44 H44 120.9 . . ?
C44 C45 H45 120.4 . . ?
C46 C45 C44 119.3(5) . . ?
C46 C45 H45 120.4 . . ?
C45 C46 H46 120.6 . . ?
C45 C46 C47 118.9(5) . . ?
C47 C46 H46 120.6 . . ?
N33 C47 C46 122.6(5) . . ?
N33 C47 C48 117.4(4) . . ?
C46 C47 C48 119.9(5) . . ?
O34 C48 N34 124.4(5) . . ?
O34 C48 C47 121.6(5) . . ?
N34 C48 C47 114.0(5) . . ?
O35 C49 C50 118.2(5) . . ?
O36 C49 O35 124.4(6) . . ?
O36 C49 C50 117.3(5) . . ?
N34 C50 C49 110.9(5) . . ?
N34 C50 H50 106.2 . . ?
N34 C50 H50A 108.4 . . ?
N34 C50 C51 114.8(9) . . ?
N34 C50 C51A 104.9(18) . . ?
C49 C50 H50 106.2 . . ?
C49 C50 H50A 108.4 . . ?
C49 C50 C51 111.9(9) . . ?
C49 C50 C51A 116(2) . . ?
C51 C50 H50 106.2 . . ?
C51A C50 H50A 108.4 . . ?
C52 N35 H35A 126.2 . . ?
C52 N35 C59 107.7(8) . . ?
C59 N35 H35A 126.2 . . ?
C50 C51 H51A 109.4 . . ?
C50 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C53 C51 C50 111.3(9) . . ?
C53 C51 H51A 109.4 . . ?
C53 C51 H51B 109.4 . . ?
N35 C52 H52 124.2 . . ?
C53 C52 N35 111.6(9) . . ?
C53 C52 H52 124.2 . . ?
C52 C53 C51 127.0(11) . . ?
C52 C53 C54 105.6(8) . . ?
C54 C53 C51 127.4(11) . . ?
C55 C54 C53 134.1(8) . . ?
C59 C54 C53 106.6(9) . . ?
C59 C54 C55 119.3(8) . . ?
C54 C55 H55 121.3 . . ?
C56 C55 C54 117.4(8) . . ?
C56 C55 H55 121.3 . . ?
C55 C56 H56 119.0 . . ?
C55 C56 C57 122.0(9) . . ?
C57 C56 H56 119.0 . . ?
C56 C57 H57 119.1 . . ?
C58 C57 C56 121.9(9) . . ?
C58 C57 H57 119.1 . . ?
C57 C58 H58 122.3 . . ?
C57 C58 C59 115.4(10) . . ?
C59 C58 H58 122.3 . . ?
N35 C59 C54 108.4(8) . . ?
N35 C59 C58 127.7(9) . . ?
C58 C59 C54 123.9(9) . . ?
C52A N35A H35B 125.8 . . ?
C59A N35A H35B 125.8 . . ?
C59A N35A C52A 108.3(18) . . ?
C50 C51A H51C 107.0 . . ?
C50 C51A H51D 107.0 . . ?
H51C C51A H51D 106.8 . . ?
C53A C51A C50 121(2) . . ?
C53A C51A H51C 107.0 . . ?
C53A C51A H51D 107.0 . . ?
N35A C52A H52A 124.4 . . ?
C53A C52A N35A 111.3(18) . . ?
C53A C52A H52A 124.4 . . ?
C52A C53A C51A 128(2) . . ?
C52A C53A C54A 104.2(16) . . ?
C54A C53A C51A 127(3) . . ?
C55A C54A C53A 132(2) . . ?
C59A C54A C53A 107.8(18) . . ?
C59A C54A C55A 119.8(19) . . ?
C54A C55A H55A 121.2 . . ?
C56A C55A C54A 118(2) . . ?
C56A C55A H55A 121.2 . . ?
C55A C56A H56A 120.0 . . ?
C55A C56A C57A 120(2) . . ?
C57A C56A H56A 120.0 . . ?
C56A C57A H57A 117.8 . . ?
C58A C57A C56A 124(2) . . ?
C58A C57A H57A 117.8 . . ?
C57A C58A H58A 123.5 . . ?
C57A C58A C59A 113(2) . . ?
C59A C58A H58A 123.5 . . ?
N35A C59A C54A 108.1(16) . . ?
N35A C59A C58A 127(2) . . ?
C54A C59A C58A 125(2) . . ?
C201 N201 C205 110.2(5) . . ?
C209 N201 C201 106.7(4) . . ?
C209 N201 C205 110.7(5) . . ?
C213 N201 C201 111.6(5) . . ?
C213 N201 C205 106.8(5) . . ?
C213 N201 C209 110.9(5) . . ?
N201 C201 H20A 108.3 . . ?
N201 C201 H20B 108.3 . . ?
H20A C201 H20B 107.4 . . ?
C202 C201 N201 115.8(5) . . ?
C202 C201 H20A 108.3 . . ?
C202 C201 H20B 108.3 . . ?
C201 C202 H20C 109.6 . . ?
C201 C202 H20D 109.6 . . ?
C201 C202 C203 110.3(5) . . ?
H20C C202 H20D 108.1 . . ?
C203 C202 H20C 109.6 . . ?
C203 C202 H20D 109.6 . . ?
C202 C203 H20E 109.3 . . ?
C202 C203 H20F 109.3 . . ?
H20E C203 H20F 108.0 . . ?
C204 C203 C202 111.4(5) . . ?
C204 C203 H20E 109.3 . . ?
C204 C203 H20F 109.3 . . ?
C203 C204 H20G 109.5 . . ?
C203 C204 H20H 109.5 . . ?
C203 C204 H20I 109.5 . . ?
H20G C204 H20H 109.5 . . ?
H20G C204 H20I 109.5 . . ?
H20H C204 H20I 109.5 . . ?
N201 C205 H20J 108.9 . . ?
N201 C205 H20K 108.9 . . ?
N201 C205 H20L 107.1 . . ?
N201 C205 H20M 107.1 . . ?
N201 C205 C206 113.5(8) . . ?
H20J C205 H20K 107.7 . . ?
H20L C205 H20M 106.8 . . ?
C206 C205 H20J 108.9 . . ?
C206 C205 H20K 108.9 . . ?
C306 C205 N201 121.0(10) . . ?
C306 C205 H20L 107.1 . . ?
C306 C205 H20M 107.1 . . ?
N201 C209 H20N 108.2 . . ?
N201 C209 H20O 108.2 . . ?
N201 C209 C210 116.2(5) . . ?
H20N C209 H20O 107.4 . . ?
C210 C209 H20N 108.2 . . ?
C210 C209 H20O 108.2 . . ?
C209 C210 H21A 109.1 . . ?
C209 C210 H21B 109.1 . . ?
H21A C210 H21B 107.9 . . ?
C211 C210 C209 112.3(5) . . ?
C211 C210 H21A 109.1 . . ?
C211 C210 H21B 109.1 . . ?
C210 C211 H21C 108.9 . . ?
C210 C211 H21D 108.9 . . ?
H21C C211 H21D 107.7 . . ?
C212 C211 C210 113.5(6) . . ?
C212 C211 H21C 108.9 . . ?
C212 C211 H21D 108.9 . . ?
C211 C212 H21E 109.5 . . ?
C211 C212 H21F 109.5 . . ?
C211 C212 H21G 109.5 . . ?
H21E C212 H21F 109.5 . . ?
H21E C212 H21G 109.5 . . ?
H21F C212 H21G 109.5 . . ?
N201 C213 H21H 108.1 . . ?
N201 C213 H21I 108.1 . . ?
H21H C213 H21I 107.3 . . ?
C214 C213 N201 116.6(6) . . ?
C214 C213 H21H 108.1 . . ?
C214 C213 H21I 108.1 . . ?
C213 C214 H21L 111.8 . . ?
C213 C214 H21M 111.8 . . ?
C213 C214 H21J 103.9 . . ?
C213 C214 H21K 103.9 . . ?
C213 C214 C215 133.2(14) . . ?
C213 C214 C315 99.7(9) . . ?
H21L C214 H21M 109.5 . . ?
H21J C214 H21K 105.4 . . ?
C215 C214 H21J 103.9 . . ?
C215 C214 H21K 103.9 . . ?
C315 C214 H21L 111.8 . . ?
C315 C214 H21M 111.8 . . ?
C205 C206 H20P 107.9 . . ?
C205 C206 H20Q 107.9 . . ?
C205 C206 C207 117.7(13) . . ?
H20P C206 H20Q 107.2 . . ?
C207 C206 H20P 107.9 . . ?
C207 C206 H20Q 107.9 . . ?
C206 C207 H20R 109.0 . . ?
C206 C207 H20S 109.0 . . ?
H20R C207 H20S 107.8 . . ?
C208 C207 C206 113.1(12) . . ?
C208 C207 H20R 109.0 . . ?
C208 C207 H20S 109.0 . . ?
C207 C208 H20T 109.5 . . ?
C207 C208 H20U 109.5 . . ?
C207 C208 H20V 109.5 . . ?
H20T C208 H20U 109.5 . . ?
H20T C208 H20V 109.5 . . ?
H20U C208 H20V 109.5 . . ?
C214 C215 H21N 111.4 . . ?
C214 C215 H21O 111.4 . . ?
H21N C215 H21O 109.3 . . ?
C216 C215 C214 101.6(19) . . ?
C216 C215 H21N 111.4 . . ?
C216 C215 H21O 111.4 . . ?
C215 C216 H21P 109.5 . . ?
C215 C216 H21Q 109.5 . . ?
C215 C216 H21R 109.5 . . ?
H21P C216 H21Q 109.5 . . ?
H21P C216 H21R 109.5 . . ?
H21Q C216 H21R 109.5 . . ?
C205 C306 H30A 111.9 . . ?
C205 C306 H30B 111.9 . . ?
C205 C306 C307 99.1(14) . . ?
H30A C306 H30B 109.6 . . ?
C307 C306 H30A 111.9 . . ?
C307 C306 H30B 111.9 . . ?
C306 C307 H30C 111.2 . . ?
C306 C307 H30D 111.2 . . ?
H30C C307 H30D 109.1 . . ?
C308 C307 C306 102.9(15) . . ?
C308 C307 H30C 111.2 . . ?
C308 C307 H30D 111.2 . . ?
C307 C308 H30E 109.5 . . ?
C307 C308 H30F 109.5 . . ?
C307 C308 H30G 109.5 . . ?
H30E C308 H30F 109.5 . . ?
H30E C308 H30G 109.5 . . ?
H30F C308 H30G 109.5 . . ?
C214 C315 H31A 110.9 . . ?
C214 C315 H31B 110.9 . . ?
H31A C315 H31B 108.9 . . ?
C316 C315 C214 104.2(13) . . ?
C316 C315 H31A 110.9 . . ?
C316 C315 H31B 110.9 . . ?
C315 C316 H31C 109.5 . . ?
C315 C316 H31D 109.5 . . ?
C315 C316 H31E 109.5 . . ?
H31C C316 H31D 109.5 . . ?
H31C C316 H31E 109.5 . . ?
H31D C316 H31E 109.5 . . ?
C1 N1 H1 125.5 . . ?
C8 N1 H1 125.5 . . ?
C8 N1 C1 109.1(4) . . ?
N1 C1 C2 129.7(4) . . ?
N1 C1 C6 107.5(4) . . ?
C2 C1 C6 122.8(5) . . ?
C10 N2 H2 118.8 . . ?
C12 N2 H2 118.8 . . ?
C12 N2 C10 122.4(4) . . ?
C1 C2 H2A 121.3 . . ?
C3 C2 C1 117.3(5) . . ?
C3 C2 H2A 121.3 . . ?
C13 N3 C17 117.1(4) . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.4(5) . . ?
C4 C3 H3 119.3 . . ?
C18 N4 H4 117.7 . . ?
C18 N4 C19 124.6(5) . . ?
C19 N4 H4 117.7 . . ?
C3 C4 H4A 119.3 . . ?
C5 C4 C3 121.3(5) . . ?
C5 C4 H4A 119.3 . . ?
C20 O5 H5 109.5 . . ?
C22 N5 H5A 125.8 . . ?
C29 N5 H5A 125.8 . . ?
C29 N5 C22 108.5(5) . . ?
C4 C5 H5B 120.5 . . ?
C4 C5 C6 119.0(5) . . ?
C6 C5 H5B 120.5 . . ?
C1 C6 C5 118.1(4) . . ?
C1 C6 C7 107.5(4) . . ?
C5 C6 C7 134.4(4) . . ?
C6 C7 C9 127.4(4) . . ?
C8 C7 C6 105.4(4) . . ?
C8 C7 C9 126.9(4) . . ?
N1 C8 C7 110.4(4) . . ?
N1 C8 H8 124.8 . . ?
C7 C8 H8 124.8 . . ?
C7 C9 H9A 109.2 . . ?
C7 C9 H9B 109.2 . . ?
C7 C9 C10 112.0(4) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
N2 C10 C9 110.9(4) . . ?
N2 C10 H10 108.2 . . ?
N2 C10 C11 112.1(4) . . ?
C9 C10 H10 108.2 . . ?
C11 C10 C9 109.0(4) . . ?
C11 C10 H10 108.2 . . ?
O1 C11 O2 126.1(5) . . ?
O1 C11 C10 119.0(5) . . ?
O2 C11 C10 114.8(4) . . ?
N2 C12 C13 116.2(4) . . ?
O3 C12 N2 123.9(5) . . ?
O3 C12 C13 119.9(5) . . ?
N3 C13 C12 116.5(4) . . ?
N3 C13 C14 123.4(5) . . ?
C14 C13 C12 120.0(4) . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 119.0(5) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 H15 120.8 . . ?
C14 C15 C16 118.4(5) . . ?
C16 C15 H15 120.8 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.3(5) . . ?
C17 C16 H16 120.4 . . ?
N3 C17 C16 122.8(5) . . ?
N3 C17 C18 116.8(5) . . ?
C16 C17 C18 120.4(5) . . ?
O4 C18 N4 123.6(5) . . ?
O4 C18 C17 121.3(5) . . ?
N4 C18 C17 115.1(5) . . ?
N4 C19 H19 106.7 . . ?
N4 C19 C20 111.2(4) . . ?
N4 C19 C21 110.7(4) . . ?
C20 C19 H19 106.7 . . ?
C20 C19 C21 114.5(5) . . ?
C21 C19 H19 106.7 . . ?
O5 C20 C19 116.1(5) . . ?
O6 C20 O5 125.6(5) . . ?
O6 C20 C19 118.3(5) . . ?
C19 C21 H21S 108.4 . . ?
C19 C21 H21T 108.4 . . ?
H21S C21 H21T 107.5 . . ?
C23 C21 C19 115.5(4) . . ?
C23 C21 H21S 108.4 . . ?
C23 C21 H21T 108.4 . . ?
N5 C22 H22 124.7 . . ?
C23 C22 N5 110.6(6) . . ?
C23 C22 H22 124.7 . . ?
C22 C23 C21 125.3(6) . . ?
C22 C23 C24 105.9(5) . . ?
C24 C23 C21 128.8(5) . . ?
C25 C24 C23 133.7(5) . . ?
C25 C24 C29 119.4(6) . . ?
C29 C24 C23 106.8(5) . . ?
C24 C25 H25 121.0 . . ?
C24 C25 C26 118.1(6) . . ?
C26 C25 H25 121.0 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.5(6) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 118.7 . . ?
C28 C27 C26 122.7(7) . . ?
C28 C27 H27 118.7 . . ?
C27 C28 H28 121.6 . . ?
C27 C28 C29 116.8(6) . . ?
C29 C28 H28 121.6 . . ?
N5 C29 C24 108.1(5) . . ?
N5 C29 C28 129.3(5) . . ?
C28 C29 C24 122.5(6) . . ?
C101 N101 C105 108.2(3) . . ?
C101 N101 C109 111.8(3) . . ?
C109 N101 C105 107.6(4) . . ?
C113 N101 C101 108.7(3) . . ?
C113 N101 C105 111.7(3) . . ?
C113 N101 C109 108.9(4) . . ?
N101 C101 H10A 108.4 . . ?
N101 C101 H10B 108.4 . . ?
N101 C101 C102 115.6(4) . . ?
H10A C101 H10B 107.5 . . ?
C102 C101 H10A 108.4 . . ?
C102 C101 H10B 108.4 . . ?
C101 C102 H10C 109.6 . . ?
C101 C102 H10D 109.6 . . ?
C101 C102 C103 110.4(4) . . ?
H10C C102 H10D 108.1 . . ?
C103 C102 H10C 109.6 . . ?
C103 C102 H10D 109.6 . . ?
C102 C103 H10E 109.3 . . ?
C102 C103 H10F 109.3 . . ?
H10E C103 H10F 108.0 . . ?
C104 C103 C102 111.4(4) . . ?
C104 C103 H10E 109.3 . . ?
C104 C103 H10F 109.3 . . ?
C103 C104 H10G 109.5 . . ?
C103 C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10G C104 H10H 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
N101 C105 H10J 108.5 . . ?
N101 C105 H10K 108.5 . . ?
N101 C105 C106 115.0(4) . . ?
H10J C105 H10K 107.5 . . ?
C106 C105 H10J 108.5 . . ?
C106 C105 H10K 108.5 . . ?
C105 C106 H10L 109.5 . . ?
C105 C106 H10M 109.5 . . ?
H10L C106 H10M 108.1 . . ?
C107 C106 C105 110.6(4) . . ?
C107 C106 H10L 109.5 . . ?
C107 C106 H10M 109.5 . . ?
C106 C107 H10N 109.2 . . ?
C106 C107 H10O 109.2 . . ?
H10N C107 H10O 107.9 . . ?
C108 C107 C106 112.1(4) . . ?
C108 C107 H10N 109.2 . . ?
C108 C107 H10O 109.2 . . ?
C107 C108 H10P 109.5 . . ?
C107 C108 H10Q 109.5 . . ?
C107 C108 H10R 109.5 . . ?
H10P C108 H10Q 109.5 . . ?
H10P C108 H10R 109.5 . . ?
H10Q C108 H10R 109.5 . . ?
N101 C109 H10S 108.4 . . ?
N101 C109 H10T 108.4 . . ?
H10S C109 H10T 107.4 . . ?
C110 C109 N101 115.6(4) . . ?
C110 C109 H10S 108.4 . . ?
C110 C109 H10T 108.4 . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
C109 C110 C111 110.6(4) . . ?
H11A C110 H11B 108.1 . . ?
C111 C110 H11A 109.5 . . ?
C111 C110 H11B 109.5 . . ?
C110 C111 H11C 108.5 . . ?
C110 C111 H11D 108.5 . . ?
H11C C111 H11D 107.5 . . ?
C112 C111 C110 115.0(5) . . ?
C112 C111 H11C 108.5 . . ?
C112 C111 H11D 108.5 . . ?
C111 C112 H11E 109.5 . . ?
C111 C112 H11F 109.5 . . ?
C111 C112 H11G 109.5 . . ?
H11E C112 H11F 109.5 . . ?
H11E C112 H11G 109.5 . . ?
H11F C112 H11G 109.5 . . ?
N101 C113 H11H 108.2 . . ?
N101 C113 H11I 108.2 . . ?
N101 C113 C114 116.3(4) . . ?
H11H C113 H11I 107.4 . . ?
C114 C113 H11H 108.2 . . ?
C114 C113 H11I 108.2 . . ?
C113 C114 H11J 109.6 . . ?
C113 C114 H11K 109.6 . . ?
C113 C114 C115 110.2(4) . . ?
H11J C114 H11K 108.1 . . ?
C115 C114 H11J 109.6 . . ?
C115 C114 H11K 109.6 . . ?
C114 C115 H11L 108.8 . . ?
C114 C115 H11M 108.8 . . ?
H11L C115 H11M 107.7 . . ?
C116 C115 C114 113.7(5) . . ?
C116 C115 H11L 108.8 . . ?
C116 C115 H11M 108.8 . . ?
C115 C116 H11N 109.5 . . ?
C115 C116 H11O 109.5 . . ?
C115 C116 H11P 109.5 . . ?
H11N C116 H11O 109.5 . . ?
H11N C116 H11P 109.5 . . ?
H11O C116 H11P 109.5 . . ?
H40A O401 H40B 104.6 . . ?
H40C O402 H40D 104.5 . . ?

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
_geom_hbond_publ_flag
N31 H31 O31 0.88 2.02 2.797(5) 147.0 1_655 yes
O32 H32 O35 0.84 1.64 2.464(5) 165.2 1_455 yes
N35 H35A O402 0.88 2.03 2.876(11) 159.7 . yes
N1 H1 O1 0.88 1.98 2.771(5) 148.8 1_455 yes
O5 H5 O2 0.84 1.65 2.484(5) 174.1 1_455 yes
O401 H40A O4 0.87 2.03 2.853(6) 156.8 . yes
O401 H40B O33 0.87 1.93 2.768(6) 161.1 . yes
O402 H40D O36 0.87 1.94 2.687(8) 142.6 1_455 yes

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
N31 C31 C32 C33 -177.4(5) . . . . ?
N31 C31 C36 C35 179.1(4) . . . . ?
N31 C31 C36 C37 2.1(6) . . . . ?
C31 N31 C38 C37 0.4(6) . . . . ?
C31 C32 C33 C34 -0.6(9) . . . . ?
C31 C36 C37 C38 -1.8(6) . . . . ?
C31 C36 C37 C39 -178.9(5) . . . . ?
N32 C40 C41 O31 -165.3(5) . . . . ?
N32 C40 C41 O32 17.8(7) . . . . ?
N32 C42 C43 N33 -3.9(6) . . . . ?
N32 C42 C43 C44 178.7(5) . . . . ?
C32 C31 C36 C35 1.3(8) . . . . ?
C32 C31 C36 C37 -175.7(5) . . . . ?
C32 C33 C34 C35 0.2(9) . . . . ?
O33 C42 C43 N33 175.2(5) . . . . ?
O33 C42 C43 C44 -2.2(7) . . . . ?
N33 C43 C44 C45 -0.9(7) . . . . ?
N33 C47 C48 O34 -174.7(5) . . . . ?
N33 C47 C48 N34 5.7(6) . . . . ?
C33 C34 C35 C36 1.0(8) . . . . ?
N34 C50 C51 C53 -54.9(16) . . . . ?
N34 C50 C51A C53A -46(4) . . . . ?
C34 C35 C36 C31 -1.7(7) . . . . ?
C34 C35 C36 C37 174.4(5) . . . . ?
O35 C49 C50 N34 -1.1(7) . . . . ?
O35 C49 C50 C51 -130.6(7) . . . . ?
O35 C49 C50 C51A -120.2(14) . . . . ?
C35 C36 C37 C38 -178.2(6) . . . . ?
C35 C36 C37 C39 4.7(9) . . . . ?
O36 C49 C50 N34 -178.9(5) . . . . ?
O36 C49 C50 C51 51.6(9) . . . . ?
O36 C49 C50 C51A 62.0(15) . . . . ?
C36 C31 C32 C33 -0.1(8) . . . . ?
C36 C37 C38 N31 0.9(6) . . . . ?
C36 C37 C39 C40 71.9(7) . . . . ?
C37 C39 C40 N32 52.6(6) . . . . ?
C37 C39 C40 C41 175.4(5) . . . . ?
C38 N31 C31 C32 176.0(5) . . . . ?
C38 N31 C31 C36 -1.6(6) . . . . ?
C38 C37 C39 C40 -104.6(6) . . . . ?
C39 C37 C38 N31 178.0(5) . . . . ?
C39 C40 C41 O31 74.3(6) . . . . ?
C39 C40 C41 O32 -102.6(6) . . . . ?
C40 N32 C42 O33 0.8(8) . . . . ?
C40 N32 C42 C43 179.9(4) . . . . ?
C42 N32 C40 C39 -152.1(5) . . . . ?
C42 N32 C40 C41 87.7(6) . . . . ?
C42 C43 C44 C45 176.3(4) . . . . ?
C43 N33 C47 C46 0.8(7) . . . . ?
C43 N33 C47 C48 178.1(4) . . . . ?
C43 C44 C45 C46 -0.2(7) . . . . ?
C44 C45 C46 C47 1.6(7) . . . . ?
C45 C46 C47 N33 -1.9(7) . . . . ?
C45 C46 C47 C48 -179.2(5) . . . . ?
C46 C47 C48 O34 2.7(7) . . . . ?
C46 C47 C48 N34 -176.9(5) . . . . ?
C47 N33 C43 C42 -176.7(4) . . . . ?
C47 N33 C43 C44 0.6(7) . . . . ?
C48 N34 C50 C49 93.2(6) . . . . ?
C48 N34 C50 C51 -138.8(8) . . . . ?
C48 N34 C50 C51A -141.4(18) . . . . ?
C49 C50 C51 C53 72.6(15) . . . . ?
C49 C50 C51A C53A 76(4) . . . . ?
C50 N34 C48 O34 11.5(8) . . . . ?
C50 N34 C48 C47 -168.8(5) . . . . ?
C50 C51 C53 C52 96.7(19) . . . . ?
C50 C51 C53 C54 -84.4(19) . . . . ?
C50 C51A C53A C52A 102(5) . . . . ?
C50 C51A C53A C54A -87(6) . . . . ?
N35 C52 C53 C51 175.9(13) . . . . ?
N35 C52 C53 C54 -3.2(17) . . . . ?
C51 C53 C54 C55 2(2) . . . . ?
C51 C53 C54 C59 -175.6(12) . . . . ?
C52 N35 C59 C54 0.7(13) . . . . ?
C52 N35 C59 C58 -180.0(14) . . . . ?
C52 C53 C54 C55 -178.8(13) . . . . ?
C52 C53 C54 C59 3.5(14) . . . . ?
C53 C54 C55 C56 -178.7(12) . . . . ?
C53 C54 C59 N35 -2.6(12) . . . . ?
C53 C54 C59 C58 178.0(13) . . . . ?
C54 C55 C56 C57 1.3(14) . . . . ?
C55 C54 C59 N35 179.3(10) . . . . ?
C55 C54 C59 C58 -0.1(16) . . . . ?
C55 C56 C57 C58 -0.2(16) . . . . ?
C56 C57 C58 C59 -1.1(19) . . . . ?
C57 C58 C59 N35 -178.0(11) . . . . ?
C57 C58 C59 C54 1.2(19) . . . . ?
C59 N35 C52 C53 1.7(17) . . . . ?
C59 C54 C55 C56 -1.2(14) . . . . ?
N35A C52A C53A C51A 177(4) . . . . ?
N35A C52A C53A C54A 4(4) . . . . ?
C51A C53A C54A C55A 8(7) . . . . ?
C51A C53A C54A C59A -178(4) . . . . ?
C52A N35A C59A C54A -2(4) . . . . ?
C52A N35A C59A C58A 180(3) . . . . ?
C52A C53A C54A C55A -179(3) . . . . ?
C52A C53A C54A C59A -5(4) . . . . ?
C53A C54A C55A C56A 172(3) . . . . ?
C53A C54A C59A N35A 5(4) . . . . ?
C53A C54A C59A C58A -177(3) . . . . ?
C54A C55A C56A C57A 5(5) . . . . ?
C55A C54A C59A N35A 179(3) . . . . ?
C55A C54A C59A C58A -3(5) . . . . ?
C55A C56A C57A C58A -4(7) . . . . ?
C56A C57A C58A C59A 0(7) . . . . ?
C57A C58A C59A N35A -179(4) . . . . ?
C57A C58A C59A C54A 3(5) . . . . ?
C59A N35A C52A C53A -2(5) . . . . ?
C59A C54A C55A C56A -1(5) . . . . ?
N201 C201 C202 C203 171.4(5) . . . . ?
N201 C205 C206 C207 -171.7(11) . . . . ?
N201 C205 C306 C307 -160.4(10) . . . . ?
N201 C209 C210 C211 159.4(5) . . . . ?
N201 C213 C214 C215 -179.0(15) . . . . ?
N201 C213 C214 C315 -165.7(10) . . . . ?
C201 N201 C205 C206 66.4(11) . . . . ?
C201 N201 C205 C306 44.9(16) . . . . ?
C201 N201 C209 C210 168.7(5) . . . . ?
C201 N201 C213 C214 -55.2(8) . . . . ?
C201 C202 C203 C204 -177.9(5) . . . . ?
C205 N201 C201 C202 56.7(7) . . . . ?
C205 N201 C209 C210 -71.4(7) . . . . ?
C205 N201 C213 C214 -175.6(7) . . . . ?
C205 C206 C207 C208 63(2) . . . . ?
C205 C306 C307 C308 -174.3(17) . . . . ?
C209 N201 C201 C202 176.8(5) . . . . ?
C209 N201 C205 C206 -51.3(11) . . . . ?
C209 N201 C205 C306 -72.9(16) . . . . ?
C209 N201 C213 C214 63.7(8) . . . . ?
C209 C210 C211 C212 168.9(5) . . . . ?
C213 N201 C201 C202 -61.8(7) . . . . ?
C213 N201 C205 C206 -172.2(11) . . . . ?
C213 N201 C205 C306 166.3(15) . . . . ?
C213 N201 C209 C210 46.9(7) . . . . ?
C213 C214 C215 C216 80(3) . . . . ?
C213 C214 C315 C316 -171.7(18) . . . . ?
N1 C1 C2 C3 -178.5(5) . . . . ?
N1 C1 C6 C5 178.1(4) . . . . ?
N1 C1 C6 C7 -2.0(6) . . . . ?
C1 N1 C8 C7 -1.4(6) . . . . ?
C1 C2 C3 C4 0.5(8) . . . . ?
C1 C6 C7 C8 1.2(6) . . . . ?
C1 C6 C7 C9 -173.0(5) . . . . ?
N2 C10 C11 O1 -147.7(5) . . . . ?
N2 C10 C11 O2 35.9(6) . . . . ?
N2 C12 C13 N3 -5.3(6) . . . . ?
N2 C12 C13 C14 173.0(4) . . . . ?
C2 C1 C6 C5 -1.1(8) . . . . ?
C2 C1 C6 C7 178.7(5) . . . . ?
C2 C3 C4 C5 -1.2(8) . . . . ?
O3 C12 C13 N3 175.4(4) . . . . ?
O3 C12 C13 C14 -6.2(7) . . . . ?
N3 C13 C14 C15 1.9(7) . . . . ?
N3 C17 C18 O4 164.5(5) . . . . ?
N3 C17 C18 N4 -15.3(6) . . . . ?
C3 C4 C5 C6 0.6(8) . . . . ?
N4 C19 C20 O5 11.1(6) . . . . ?
N4 C19 C20 O6 -166.7(4) . . . . ?
N4 C19 C21 C23 -46.7(7) . . . . ?
C4 C5 C6 C1 0.5(7) . . . . ?
C4 C5 C6 C7 -179.3(5) . . . . ?
N5 C22 C23 C21 177.7(5) . . . . ?
N5 C22 C23 C24 -0.6(6) . . . . ?
C5 C6 C7 C8 -179.0(6) . . . . ?
C5 C6 C7 C9 6.8(9) . . . . ?
C6 C1 C2 C3 0.6(8) . . . . ?
C6 C7 C8 N1 0.1(6) . . . . ?
C6 C7 C9 C10 66.3(6) . . . . ?
C7 C9 C10 N2 54.2(5) . . . . ?
C7 C9 C10 C11 178.2(4) . . . . ?
C8 N1 C1 C2 -178.7(5) . . . . ?
C8 N1 C1 C6 2.1(6) . . . . ?
C8 C7 C9 C10 -106.7(6) . . . . ?
C9 C7 C8 N1 174.3(4) . . . . ?
C9 C10 C11 O1 89.1(5) . . . . ?
C9 C10 C11 O2 -87.3(5) . . . . ?
C10 N2 C12 O3 4.6(7) . . . . ?
C10 N2 C12 C13 -174.7(4) . . . . ?
C12 N2 C10 C9 -162.5(4) . . . . ?
C12 N2 C10 C11 75.3(5) . . . . ?
C12 C13 C14 C15 -176.3(5) . . . . ?
C13 N3 C17 C16 1.4(7) . . . . ?
C13 N3 C17 C18 -176.8(4) . . . . ?
C13 C14 C15 C16 -0.4(8) . . . . ?
C14 C15 C16 C17 -0.5(8) . . . . ?
C15 C16 C17 N3 -0.1(8) . . . . ?
C15 C16 C17 C18 178.1(5) . . . . ?
C16 C17 C18 O4 -13.7(7) . . . . ?
C16 C17 C18 N4 166.5(5) . . . . ?
C17 N3 C13 C12 175.9(4) . . . . ?
C17 N3 C13 C14 -2.3(7) . . . . ?
C18 N4 C19 C20 146.0(5) . . . . ?
C18 N4 C19 C21 -85.6(6) . . . . ?
C19 N4 C18 O4 -8.2(8) . . . . ?
C19 N4 C18 C17 171.5(4) . . . . ?
C19 C21 C23 C22 97.0(7) . . . . ?
C19 C21 C23 C24 -85.1(7) . . . . ?
C20 C19 C21 C23 79.9(6) . . . . ?
C21 C19 C20 O5 -115.3(5) . . . . ?
C21 C19 C20 O6 66.9(6) . . . . ?
C21 C23 C24 C25 2.1(10) . . . . ?
C21 C23 C24 C29 -177.3(5) . . . . ?
C22 N5 C29 C24 0.6(6) . . . . ?
C22 N5 C29 C28 -178.7(6) . . . . ?
C22 C23 C24 C25 -179.7(6) . . . . ?
C22 C23 C24 C29 0.9(6) . . . . ?
C23 C24 C25 C26 -179.1(5) . . . . ?
C23 C24 C29 N5 -0.9(6) . . . . ?
C23 C24 C29 C28 178.4(5) . . . . ?
C24 C25 C26 C27 1.1(8) . . . . ?
C25 C24 C29 N5 179.6(5) . . . . ?
C25 C24 C29 C28 -1.1(8) . . . . ?
C25 C26 C27 C28 -1.7(9) . . . . ?
C26 C27 C28 C29 0.9(9) . . . . ?
C27 C28 C29 N5 179.7(6) . . . . ?
C27 C28 C29 C24 0.5(8) . . . . ?
C29 N5 C22 C23 0.0(6) . . . . ?
C29 C24 C25 C26 0.2(8) . . . . ?
N101 C101 C102 C103 -175.2(4) . . . . ?
N101 C105 C106 C107 176.3(4) . . . . ?
N101 C109 C110 C111 -171.7(4) . . . . ?
N101 C113 C114 C115 172.4(4) . . . . ?
C101 N101 C105 C106 -174.7(4) . . . . ?
C101 N101 C109 C110 55.5(5) . . . . ?
C101 N101 C113 C114 63.4(5) . . . . ?
C101 C102 C103 C104 -175.5(4) . . . . ?
C105 N101 C101 C102 -65.0(5) . . . . ?
C105 N101 C109 C110 174.1(4) . . . . ?
C105 N101 C113 C114 -55.9(5) . . . . ?
C105 C106 C107 C108 174.6(4) . . . . ?
C109 N101 C101 C102 53.3(5) . . . . ?
C109 N101 C105 C106 64.4(5) . . . . ?
C109 N101 C113 C114 -174.6(4) . . . . ?
C109 C110 C111 C112 -63.5(6) . . . . ?
C113 N101 C101 C102 173.5(4) . . . . ?
C113 N101 C105 C106 -55.1(5) . . . . ?
C113 N101 C109 C110 -64.6(5) . . . . ?
C113 C114 C115 C116 -75.6(6) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.269
_oxdiff_exptl_absorpt_empirical_full_min 0.734
####################################################################### 
# 
# 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_TBA_HL1-HF
_database_code_depnum_ccdc_archive 'CCDC 1854631'
_audit_update_record             
;
2018-07-09 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;

#2014cag0010

_audit_creation_date             2018-07-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'6(C16 H36 N), 3(C29 H23 N5 O6), 8.5(H2 O), 2(F H)'
_chemical_formula_sum            'C183 H304 F2 N21 O26.50'
_chemical_formula_weight         3260.45
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C29 H24 N5 O6 (C16H36N)2 F (H2O)2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   19.7262(8)
_cell_length_b                   17.6337(6)
_cell_length_c                   28.3261(9)
_cell_angle_alpha                90
_cell_angle_beta                 107.612(4)
_cell_angle_gamma                90
_cell_volume                     9391.3(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17622
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.7040
_cell_measurement_theta_min      2.1250
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.981
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3558
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.1186
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            54455
_diffrn_reflns_point_group_measured_fraction_full 0.795
_diffrn_reflns_point_group_measured_fraction_max 0.795
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_min         1.568
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -107.00   73.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0000    0.0000  -90.0000 180

#__ type_ start__ end____ width___ exp.time_
  2 omega  -53.00   35.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0000   54.0000 -120.0000 88

#__ type_ start__ end____ width___ exp.time_
  3 omega -107.00  -86.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0000    0.0000  -60.0000 21
;
_diffrn_measurement_device       'four-circle κ goniometer'
_diffrn_measurement_device_type  
'Rigaku FRE+ equipped with HF Varimax confocal mirrors and an AFC12 goniometer and HG Saturn 724+ detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_UB_11      0.0204369000
_diffrn_orient_matrix_UB_12      0.0276287000
_diffrn_orient_matrix_UB_13      -0.0078099000
_diffrn_orient_matrix_UB_21      -0.0315620000
_diffrn_orient_matrix_UB_22      0.0200302000
_diffrn_orient_matrix_UB_23      -0.0124061000
_diffrn_orient_matrix_UB_31      0.0031528000
_diffrn_orient_matrix_UB_32      0.0212836000
_diffrn_orient_matrix_UB_33      0.0218072000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, HF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.538
_reflns_Friedel_fraction_full    0.577
_reflns_Friedel_fraction_max     0.577
_reflns_number_gt                14476
_reflns_number_total             26411
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_data_collection       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 
;
 Flack x determined using 3829 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2510
_refine_ls_number_reflns         26411
_refine_ls_number_restraints     4364
_refine_ls_R_factor_all          0.1698
_refine_ls_R_factor_gt           0.0896
_refine_ls_restrained_S_all      0.951
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1354P)²+1.2638P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2068
_refine_ls_wR_factor_ref         0.2547
_refine_special_details          
'There is disorder of the TBA anions. As such various geometrical (SADI, DFIX, BUMP) and displacement (RIGU, SIMU) restraints have been employed.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups, All F(H) groups
2. Restrained distances
 C394-C396 = C209-C401 = C413-C401
 -2.4 with sigma of 0.03
 C374-C376
 -2.4 with sigma of 0.03
 O32-H2B = H1-O2 = H10Y-O65 = H-O62 = H10X-F1
 2 with sigma of 0.04
 C332-C131 = C368-C367 = C168-C167
 1.54 with sigma of 0.03
 H0AA-O62
 2 with sigma of 0.02
 C390-C389
 1.54 with sigma of 0.03
 O6-H3AA = H10W-O5 = O103-H10 = O32-HB
 2 with sigma of 0.04
 HF-O4
 2 with sigma of 0.03
 C183-C182 \\sim C383-C382
 with sigma of 0.02
 C184-C183 \\sim C384-C383
 with sigma of 0.02
 C386-C385 \\sim C186-C185
 with sigma of 0.02
 C387-C386 \\sim C187-C186
 with sigma of 0.02
 C387-C388 \\sim C188-C187
 with sigma of 0.02
 C393-N381 \\sim C193-N181
 with sigma of 0.02
 C396-C395 \\sim C196-C195
 with sigma of 0.02
 C395-C394 \\sim C195-C194
 with sigma of 0.02
 C394-C393 \\sim C194-C193
 with sigma of 0.02
 C181-C189 \\sim C181-C193 \\sim C181-C185 \\sim C189-C193 \\sim C189-C185
\\sim C193-C185
 with sigma of 0.04
 N181-C181 \\sim N181-C189 \\sim N181-C193 \\sim N181-C185
 with sigma of 0.02
 N201-C209 \\sim N201-C401 \\sim N201-C201 \\sim N201-C205 \\sim N201-C405
\\sim N201-C213 \\sim N201-
 C413
 with sigma of 0.02
 C409-C413 \\sim C405-C401
 with sigma of 0.04
 N401-C409 \\sim N401-C413 \\sim N401-C405 \\sim N401-C401
 with sigma of 0.02
 C205-C209 \\sim C205-C213 \\sim C205-C201 \\sim C209-C213 \\sim C209-C201
\\sim C213-C201
 with sigma of 0.04
 N201-C205 \\sim N201-C209 \\sim N201-C213 \\sim N201-C201
 with sigma of 0.02
 C212-C211 \\sim C412-C411
 with sigma of 0.02
 C211-C210 \\sim C411-C410
 with sigma of 0.02
 C210-C209 \\sim C410-C409
 with sigma of 0.02
 C402-C401 \\sim C202-C201
 with sigma of 0.02
 C403-C402 \\sim C203-C202
 with sigma of 0.02
 C404-C403 \\sim C204-C203
 with sigma of 0.02
 C214-C213 \\sim C414-C413
 with sigma of 0.02
 C215-C214 \\sim C415-C414
 with sigma of 0.02
 C416-C415 \\sim C216-C215
 with sigma of 0.02
 C406-C405 \\sim C206-C205
 with sigma of 0.02
 C407-C406 \\sim C207-C206
 with sigma of 0.02
 C208-C207 \\sim C408-C407
 with sigma of 0.02
 C156-C155 \\sim C355-C356
 with sigma of 0.02
 C154-C153 \\sim C354-C153
 with sigma of 0.02
 C155-C154 \\sim C355-C354
 with sigma of 0.02
 C356-C355 \\sim C156-C155
 with sigma of 0.02
 C374-C173 \\sim C174-C173
 with sigma of 0.02
 C375-C374 \\sim C175-C174
 with sigma of 0.02
 C376-C375 \\sim C176-C175
 with sigma of 0.02
 C374-C373 \\sim C174-C173
 with sigma of 0.02
 N161-C173 \\sim N161-C373
 with sigma of 0.02
 C132-C131 \\sim C332-C331
 with sigma of 0.02
 C130-C331 \\sim C131-C130
 with sigma of 0.02
 C332-C331 \\sim C132-C131
 with sigma of 0.02
 C331-C130 \\sim C131-C130
 with sigma of 0.02
 N181-C189 \\sim N381-C389 \\sim N181-C181 \\sim N381-C381 \\sim N381-C385
\\sim N181-C185 \\sim N181-
 C193
 with sigma of 0.02
 C393-C389 \\sim C393-C381 \\sim C385-C389 \\sim C385-C381 \\sim C389-C381
 with sigma of 0.04
 N381-C393 \\sim N381-C385 \\sim N381-C389 \\sim N381-C381
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C412) = Uanis(C212)
Uanis(C388) = Uanis(C188)
Uanis(C332) = Uanis(C132)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(H13K)=Sof(H13L)=Sof(C336)=Sof(H33F)=Sof(H33G)=Sof(H33H)=1-FVAR(1)
 Sof(H13I)=Sof(H13J)=Sof(C136)=Sof(H13R)=Sof(H13S)=Sof(H13T)=FVAR(1)
 Sof(H15J)=Sof(H15K)=Sof(C354)=Sof(H35A)=Sof(H35B)=Sof(C355)=Sof(H35C)=
 Sof(H35D)=Sof(C356)=Sof(H35E)=Sof(H35F)=Sof(H35G)=1-FVAR(2)
 Sof(H15H)=Sof(H15I)=Sof(C154)=Sof(H15L)=Sof(H15M)=Sof(C155)=Sof(H15N)=
 Sof(H15O)=Sof(C156)=Sof(H15P)=Sof(H15Q)=Sof(H15R)=FVAR(2)
 Sof(H16N)=Sof(H16O)=Sof(C367)=Sof(H36A)=Sof(H36B)=Sof(C368)=Sof(H36C)=
 Sof(H36D)=Sof(H36E)=1-FVAR(3)
 Sof(H16L)=Sof(H16M)=Sof(C167)=Sof(H16R)=Sof(H16S)=Sof(C168)=Sof(H16T)=
 Sof(H16U)=Sof(H16V)=FVAR(3)
 Sof(N381)=Sof(C381)=Sof(H38A)=Sof(H38B)=Sof(C382)=Sof(H38C)=Sof(H38D)=
 Sof(C383)=Sof(H38E)=Sof(H38F)=Sof(C384)=Sof(H38G)=Sof(H38H)=Sof(H38I)=
 Sof(C385)=Sof(H38J)=Sof(H38K)=Sof(C386)=Sof(H38L)=Sof(H38M)=Sof(C387)=
 Sof(H38N)=Sof(H38O)=Sof(C388)=Sof(H38P)=Sof(H38Q)=Sof(H38R)=Sof(C389)=
 Sof(H38S)=Sof(H38T)=Sof(C390)=Sof(H39C)=Sof(H39D)=Sof(C391)=Sof(H39E)=
 Sof(H39F)=Sof(C392)=Sof(H39G)=Sof(H39H)=Sof(H39I)=Sof(C393)=Sof(H39J)=
 Sof(H39K)=Sof(C394)=Sof(H39L)=Sof(H39M)=Sof(C395)=Sof(H39N)=Sof(H39O)=
 Sof(C396)=Sof(H39P)=Sof(H39Q)=Sof(H39R)=1-FVAR(4)
 Sof(N181)=Sof(C181)=Sof(H18A)=Sof(H18B)=Sof(C182)=Sof(H18C)=Sof(H18D)=
 Sof(C183)=Sof(H18E)=Sof(H18F)=Sof(C184)=Sof(H18G)=Sof(H18H)=Sof(H18I)=
 Sof(C185)=Sof(H18J)=Sof(H18K)=Sof(C186)=Sof(H18L)=Sof(H18M)=Sof(C187)=
 Sof(H18N)=Sof(H18O)=Sof(C188)=Sof(H18P)=Sof(H18Q)=Sof(H18R)=Sof(C189)=
 Sof(H18S)=Sof(H18T)=Sof(C190)=Sof(H19A)=Sof(H19B)=Sof(C191)=Sof(H19C)=
 Sof(H19D)=Sof(C192)=Sof(H19E)=Sof(H19F)=Sof(H19G)=Sof(C193)=Sof(H19H)=
 Sof(H19I)=Sof(C194)=Sof(H19J)=Sof(H19K)=Sof(C195)=Sof(H19L)=Sof(H19M)=
 Sof(C196)=Sof(H19N)=Sof(H19O)=Sof(H19P)=FVAR(4)
 Sof(N401)=Sof(C401)=Sof(H40A)=Sof(H40B)=Sof(C402)=Sof(H40C)=Sof(H40D)=
 Sof(C403)=Sof(H40E)=Sof(H40F)=Sof(C404)=Sof(H40G)=Sof(H40H)=Sof(H40I)=
 Sof(C405)=Sof(H40J)=Sof(H40K)=Sof(C406)=Sof(H40L)=Sof(H40M)=Sof(C407)=
 Sof(H40N)=Sof(H40O)=Sof(C408)=Sof(H40P)=Sof(H40Q)=Sof(H40R)=Sof(C409)=
 Sof(H40S)=Sof(H40T)=Sof(C410)=Sof(H41A)=Sof(H41B)=Sof(C411)=Sof(H41C)=
 Sof(H41D)=Sof(C412)=Sof(H41E)=Sof(H41F)=Sof(H41G)=Sof(C413)=Sof(H41H)=
 Sof(H41I)=Sof(C414)=Sof(H41J)=Sof(H41K)=Sof(C415)=Sof(H41L)=Sof(H41M)=
 Sof(C416)=Sof(H41N)=Sof(H41O)=Sof(H41P)=1-FVAR(5)
 Sof(N201)=Sof(C201)=Sof(H20A)=Sof(H20B)=Sof(C202)=Sof(H20C)=Sof(H20D)=
 Sof(C203)=Sof(H20E)=Sof(H20F)=Sof(C204)=Sof(H20G)=Sof(H20H)=Sof(H20I)=
 Sof(C205)=Sof(H20J)=Sof(H20K)=Sof(C206)=Sof(H20L)=Sof(H20M)=Sof(C207)=
 Sof(H20N)=Sof(H20O)=Sof(C208)=Sof(H20P)=Sof(H20Q)=Sof(H20R)=Sof(C209)=
 Sof(H20S)=Sof(H20T)=Sof(C210)=Sof(H21C)=Sof(H21D)=Sof(C211)=Sof(H21E)=
 Sof(H21F)=Sof(C212)=Sof(H21G)=Sof(H21H)=Sof(H21I)=Sof(C213)=Sof(H21J)=
 Sof(H21K)=Sof(C214)=Sof(H21L)=Sof(H21M)=Sof(C215)=Sof(H21N)=Sof(H21O)=
 Sof(C216)=Sof(H21P)=Sof(H21Q)=Sof(H21R)=FVAR(5)
 Sof(H13C)=Sof(H13D)=Sof(C331)=Sof(H33A)=Sof(H33B)=Sof(C332)=Sof(H33C)=
 Sof(H33D)=Sof(H33E)=1-FVAR(6)
 Sof(H13A)=Sof(H13B)=Sof(C131)=Sof(H13M)=Sof(H13N)=Sof(C132)=Sof(H13O)=
 Sof(H13P)=Sof(H13Q)=FVAR(6)
 Sof(C373)=Sof(H37A)=Sof(H37B)=Sof(C374)=Sof(H37C)=Sof(H37D)=Sof(C375)=
 Sof(H37E)=Sof(H37F)=Sof(C376)=Sof(H37G)=Sof(H37H)=Sof(H37I)=1-FVAR(7)
 Sof(C173)=Sof(H17H)=Sof(H17I)=Sof(C174)=Sof(H17J)=Sof(H17K)=Sof(C175)=
 Sof(H17L)=Sof(H17M)=Sof(C176)=Sof(H17N)=Sof(H17O)=Sof(H17P)=FVAR(7)
 Fixed Sof: O109(0.5) H10Z(0.5) HA(0.5)
6.a Free rotating group:
 O102(H10U,H10V), O103(H10W,H10X), O101(H10Y,H), O109(H10Z,HA,O104,H10,HB,O108,
 H0AA,HC), O105(H1AA,HD), O106(H2AA,HE,O107,H3AA,HF), F2(H2B,F1,H1)
6.b Ternary CH refined with riding coordinates:
 C37(H37), C49(H49), C67(H67), C79(H79), C7(H7), C19(H19)
6.c Secondary CH2 refined with riding coordinates:
 C161(H16A,H16B), C162(H16C,H16D), C163(H16E,H16F), C165(H16J,H16K), C166(H16L,
 H16M), C166(H16N,H16O), C169(H16P,H16Q), C170(H17A,H17B), C171(H17C,H17D),
 C167(H16R,H16S), C173(H17H,H17I), C174(H17J,H17K), C175(H17L,H17M), C367(H36A,
 H36B), C373(H37A,H37B), C374(H37C,H37D), C375(H37E,H37F), C39(H39A,H39B),
 C51(H51A,H51B), C121(H12A,H12B), C122(H12C,H12D), C123(H12E,H12F), C125(H12J,
 H12K), C126(H12L,H12M), C127(H12N,H12O), C129(H12S,H12T), C130(H13A,H13B),
 C130(H13C,H13D), C133(H13E,H13F), C134(H13G,H13H), C135(H13I,H13J), C135(H13K,
 H13L), C131(H13M,H13N), C331(H33A,H33B), C141(H14A,H14B), C142(H14C,H14D),
 C143(H14E,H14F), C145(H14J,H14K), C146(H14L,H14M), C147(H14N,H14O), C149(H14S,
 H14T), C150(H15A,H15B), C151(H15C,H15D), C153(H15H,H15I), C153(H15J,H15K),
 C154(H15L,H15M), C155(H15N,H15O), C354(H35A,H35B), C355(H35C,H35D), C69(H69A,
 H69B), C81(H81A,H81B), C9(H9A,H9B), C21(H21A,H21B), C381(H38A,H38B), C382(H38C,
 H38D), C383(H38E,H38F), C385(H38J,H38K), C386(H38L,H38M), C387(H38N,H38O),
 C389(H38S,H38T), C390(H39C,H39D), C391(H39E,H39F), C393(H39J,H39K), C394(H39L,
 H39M), C395(H39N,H39O), C201(H20A,H20B), C202(H20C,H20D), C203(H20E,H20F),
 C205(H20J,H20K), C206(H20L,H20M), C207(H20N,H20O), C209(H20S,H20T), C210(H21C,
 H21D), C211(H21E,H21F), C213(H21J,H21K), C214(H21L,H21M), C215(H21N,H21O),
 C181(H18A,H18B), C182(H18C,H18D), C183(H18E,H18F), C185(H18J,H18K), C186(H18L,
 H18M), C187(H18N,H18O), C189(H18S,H18T), C190(H19A,H19B), C191(H19C,H19D),
 C193(H19H,H19I), C194(H19J,H19K), C195(H19L,H19M), C101(H10A,H10B), C102(H10C,
 H10D), C103(H10E,H10F), C105(H10J,H10K), C106(H10L,H10M), C107(H10N,H10O),
 C109(H10S,H10T), C110(H11A,H11B), C111(H11C,H11D), C113(H11H,H11I), C114(H11J,
 H11K), C115(H11L,H11M), C401(H40A,H40B), C402(H40C,H40D), C403(H40E,H40F),
 C405(H40J,H40K), C406(H40L,H40M), C407(H40N,H40O), C409(H40S,H40T), C410(H41A,
 H41B), C411(H41C,H41D), C413(H41H,H41I), C414(H41J,H41K), C415(H41L,H41M)
6.d Me refined with riding coordinates:
 C164(H16G,H16H,H16I), C172(H17E,H17F,H17G), C168(H16T,H16U,H16V), C176(H17N,
 H17O,H17P), C368(H36C,H36D,H36E), C376(H37G,H37H,H37I), C124(H12G,H12H,H12I),
 C128(H12P,H12Q,H12R), C132(H13O,H13P,H13Q), C136(H13R,H13S,H13T), C332(H33C,
 H33D,H33E), C336(H33F,H33G,H33H), C144(H14G,H14H,H14I), C148(H14P,H14Q,H14R),
 C152(H15E,H15F,H15G), C156(H15P,H15Q,H15R), C356(H35E,H35F,H35G), C384(H38G,
 H38H,H38I), C388(H38P,H38Q,H38R), C392(H39G,H39H,H39I), C396(H39P,H39Q,H39R),
 C204(H20G,H20H,H20I), C208(H20P,H20Q,H20R), C212(H21G,H21H,H21I), C216(H21P,
 H21Q,H21R), C184(H18G,H18H,H18I), C188(H18P,H18Q,H18R), C192(H19E,H19F,H19G),
 C196(H19N,H19O,H19P), C104(H10G,H10H,H10I), C108(H10P,H10Q,H10R), C112(H11E,
 H11F,H11G), C116(H11N,H11O,H11P), C404(H40G,H40H,H40I), C408(H40P,H40Q,H40R),
 C412(H41E,H41F,H41G), C416(H41N,H41O,H41P)
6.e Aromatic/amide H refined with riding coordinates:
 N32(H32), N33(H33), N34(H34), N35(H35), C32(H32A), C33(H33I), C34(H34A),
 C42(H42), C43(H43), C44(H44), C45(H45), C47(H47), C54(H54), C55(H55), C56(H56),
  C57(H57), C59(H59), N62(H62), N63(H63), N64(H64), N65(H65), C62(H62A),
 C63(H63A), C64(H64A), C72(H72), C73(H73), C74(H74), C75(H75), C77(H77),
 C84(H84), C85(H85), C86(H86), C87(H87), C89(H89), N2(H2), N3(H3), N4(H4),
 N5(H5), C2(H2A), C3(H3A), C4(H4A), C12(H12), C13(H13), C14(H14), C15(H15),
 C17(H17), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
N161 N -0.5221(4) -0.4993(5) 0.0981(3) 0.0497(17) Uani 1 1 d D U . . .
C161 C -0.5862(5) -0.5220(6) 0.1145(4) 0.052(2) Uani 1 1 d . U . . .
H16A H -0.619710 -0.550399 0.087082 0.063 Uiso 1 1 calc R . . . .
H16B H -0.569677 -0.557209 0.142905 0.063 Uiso 1 1 calc R . . . .
C162 C -0.6261(5) -0.4591(6) 0.1292(4) 0.053(3) Uani 1 1 d . U . . .
H16C H -0.646294 -0.425418 0.100381 0.064 Uiso 1 1 calc R . . . .
H16D H -0.592976 -0.428680 0.155652 0.064 Uiso 1 1 calc R . . . .
C163 C -0.6856(5) -0.4886(6) 0.1475(4) 0.057(3) Uani 1 1 d . U . . .
H16E H -0.664831 -0.515738 0.179221 0.069 Uiso 1 1 calc R . . . .
H16F H -0.714324 -0.525373 0.123218 0.069 Uiso 1 1 calc R . . . .
C164 C -0.7338(6) -0.4254(7) 0.1553(4) 0.071(4) Uani 1 1 d . U . . .
H16G H -0.771371 -0.447181 0.167107 0.106 Uiso 1 1 calc R . . . .
H16H H -0.705740 -0.389420 0.179823 0.106 Uiso 1 1 calc R . . . .
H16I H -0.755231 -0.399055 0.123823 0.106 Uiso 1 1 calc R . . . .
C165 C -0.5429(6) -0.4423(6) 0.0569(4) 0.055(2) Uani 1 1 d . U . . .
H16J H -0.558670 -0.395542 0.069792 0.066 Uiso 1 1 calc R . . . .
H16K H -0.499991 -0.429391 0.047352 0.066 Uiso 1 1 calc R . . . .
C166 C -0.5998(7) -0.4660(7) 0.0116(4) 0.080(3) Uani 1 1 d . U . . .
H16L H -0.587932 -0.518810 0.005153 0.097 Uiso 0.51(2) 1 calc R . P A 1
H16M H -0.643604 -0.469178 0.021625 0.097 Uiso 0.51(2) 1 calc R . P A 1
H16N H -0.643698 -0.481262 0.019116 0.097 Uiso 0.49(2) 1 calc R . P A 2
H16O H -0.583968 -0.507882 -0.005881 0.097 Uiso 0.49(2) 1 calc R . P A 2
C169 C -0.4950(5) -0.5717(6) 0.0811(4) 0.049(2) Uani 1 1 d . U . . .
H16P H -0.534901 -0.595810 0.055455 0.058 Uiso 1 1 calc R . . . .
H16Q H -0.480257 -0.607072 0.109532 0.058 Uiso 1 1 calc R . . . .
C170 C -0.4329(5) -0.5619(7) 0.0600(4) 0.059(3) Uani 1 1 d . U . . .
H17A H -0.448504 -0.532401 0.028874 0.071 Uiso 1 1 calc R . . . .
H17B H -0.394002 -0.533649 0.083928 0.071 Uiso 1 1 calc R . . . .
C171 C -0.4063(5) -0.6392(6) 0.0501(4) 0.052(2) Uani 1 1 d . U . . .
H17C H -0.390884 -0.668185 0.081523 0.063 Uiso 1 1 calc R . . . .
H17D H -0.445899 -0.667378 0.026827 0.063 Uiso 1 1 calc R . . . .
C172 C -0.3449(5) -0.6339(7) 0.0286(4) 0.060(3) Uani 1 1 d . U . . .
H17E H -0.329631 -0.685085 0.022842 0.089 Uiso 1 1 calc R . . . .
H17F H -0.360177 -0.606238 -0.002870 0.089 Uiso 1 1 calc R . . . .
H17G H -0.305160 -0.607045 0.051828 0.089 Uiso 1 1 calc R . . . .
C167 C -0.6213(18) -0.429(2) -0.0368(13) 0.118(10) Uani 0.51(2) 1 d D U P A 1
H16R H -0.660311 -0.392875 -0.038739 0.141 Uiso 0.51(2) 1 calc R . P A 1
H16S H -0.638659 -0.467611 -0.063185 0.141 Uiso 0.51(2) 1 calc R . P A 1
C168 C -0.5548(19) -0.386(3) -0.0439(12) 0.181(17) Uani 0.51(2) 1 d D U P A 1
H16T H -0.568461 -0.361041 -0.076339 0.272 Uiso 0.51(2) 1 calc R . P A 1
H16U H -0.538153 -0.348027 -0.017785 0.272 Uiso 0.51(2) 1 calc R . P A 1
H16V H -0.516571 -0.422522 -0.042152 0.272 Uiso 0.51(2) 1 calc R . P A 1
C173 C -0.4605(11) -0.4706(11) 0.1441(6) 0.051(4) Uani 0.66(2) 1 d D U P B 1
H17H H -0.477595 -0.425794 0.158136 0.062 Uiso 0.66(2) 1 calc R . P B 1
H17I H -0.420344 -0.453910 0.132427 0.062 Uiso 0.66(2) 1 calc R . P B 1
C174 C -0.4315(12) -0.5312(14) 0.1870(8) 0.091(7) Uani 0.66(2) 1 d D U P B 1
H17J H -0.398435 -0.567760 0.179027 0.109 Uiso 0.66(2) 1 calc R . P B 1
H17K H -0.470676 -0.559120 0.194353 0.109 Uiso 0.66(2) 1 calc R . P B 1
C175 C -0.3900(13) -0.4739(18) 0.2327(7) 0.112(8) Uani 0.66(2) 1 d D U P B 1
H17L H -0.420660 -0.429191 0.231841 0.134 Uiso 0.66(2) 1 calc R . P B 1
H17M H -0.384382 -0.500545 0.264416 0.134 Uiso 0.66(2) 1 calc R . P B 1
C176 C -0.3174(13) -0.4462(16) 0.2322(12) 0.124(11) Uani 0.66(2) 1 d D U P B 1
H17N H -0.297356 -0.412816 0.260601 0.187 Uiso 0.66(2) 1 calc R . P B 1
H17O H -0.285833 -0.489795 0.234099 0.187 Uiso 0.66(2) 1 calc R . P B 1
H17P H -0.322210 -0.418245 0.201436 0.187 Uiso 0.66(2) 1 calc R . P B 1
C367 C -0.6116(17) -0.3809(19) -0.0225(9) 0.083(8) Uani 0.49(2) 1 d D U P A 2
H36A H -0.646414 -0.347842 -0.013617 0.099 Uiso 0.49(2) 1 calc R . P A 2
H36B H -0.565904 -0.353216 -0.015475 0.099 Uiso 0.49(2) 1 calc R . P A 2
C368 C -0.639(2) -0.402(2) -0.0767(9) 0.153(15) Uani 0.49(2) 1 d D U P A 2
H36C H -0.645807 -0.356220 -0.096988 0.230 Uiso 0.49(2) 1 calc R . P A 2
H36D H -0.603579 -0.434860 -0.084990 0.230 Uiso 0.49(2) 1 calc R . P A 2
H36E H -0.683722 -0.429511 -0.083140 0.230 Uiso 0.49(2) 1 calc R . P A 2
C373 C -0.468(2) -0.444(2) 0.1343(12) 0.063(7) Uani 0.34(2) 1 d D U P B 2
H37A H -0.491983 -0.397352 0.140548 0.075 Uiso 0.34(2) 1 calc R . P B 2
H37B H -0.428573 -0.430049 0.121270 0.075 Uiso 0.34(2) 1 calc R . P B 2
C374 C -0.441(2) -0.495(2) 0.1835(13) 0.108(11) Uani 0.34(2) 1 d D U P B 2
H37C H -0.457738 -0.547626 0.173607 0.130 Uiso 0.34(2) 1 calc R . P B 2
H37D H -0.466669 -0.477611 0.206355 0.130 Uiso 0.34(2) 1 calc R . P B 2
C375 C -0.356(2) -0.503(3) 0.217(2) 0.140(14) Uani 0.34(2) 1 d D U P B 2
H37E H -0.349502 -0.522985 0.250989 0.167 Uiso 0.34(2) 1 calc R . P B 2
H37F H -0.326950 -0.532684 0.200547 0.167 Uiso 0.34(2) 1 calc R . P B 2
C376 C -0.345(3) -0.418(3) 0.2155(16) 0.121(15) Uani 0.34(2) 1 d D U P B 2
H37G H -0.295990 -0.404903 0.233899 0.182 Uiso 0.34(2) 1 calc R . P B 2
H37H H -0.355422 -0.401240 0.180996 0.182 Uiso 0.34(2) 1 calc R . P B 2
H37I H -0.377578 -0.391711 0.230554 0.182 Uiso 0.34(2) 1 calc R . P B 2
O31 O -0.0264(4) -0.3276(5) 0.2448(2) 0.082(3) Uani 1 1 d . U . . .
O32 O -0.1315(5) -0.1051(6) 0.2438(3) 0.099(3) Uani 1 1 d D U . . .
O33 O -0.0294(5) -0.1101(5) 0.3008(3) 0.094(3) Uani 1 1 d . U . . .
O34 O -0.3610(4) -0.3853(4) 0.0692(3) 0.066(2) Uani 1 1 d . U . . .
O35 O -0.3245(5) -0.1595(5) 0.0046(3) 0.086(3) Uani 1 1 d . U . . .
O36 O -0.4082(5) -0.2346(8) -0.0303(3) 0.134(5) Uani 1 1 d . U . . .
O102 O -0.2348(6) -0.0577(6) 0.0593(3) 0.096(3) Uani 1 1 d . U . . .
H10U H -0.260064 -0.096143 0.044502 0.144 Uiso 1 1 d G . . . .
H10V H -0.226937 -0.066532 0.090687 0.144 Uiso 1 1 d G . . . .
N31 N -0.1946(4) -0.3282(4) 0.1521(2) 0.0390(17) Uani 1 1 d . U . . .
N32 N -0.0879(4) -0.2302(5) 0.1981(3) 0.055(2) Uani 1 1 d . U . . .
H32 H -0.124941 -0.218411 0.172805 0.066 Uiso 1 1 calc R . . . .
N33 N 0.0069(4) -0.1386(5) 0.0664(3) 0.054(2) Uani 1 1 d . U . . .
H33 H -0.003568 -0.132614 0.034140 0.065 Uiso 1 1 calc R . . . .
N34 N -0.3136(3) -0.2692(4) 0.0869(2) 0.0293(15) Uani 1 1 d . U . . .
H34 H -0.276210 -0.242511 0.103472 0.035 Uiso 1 1 calc R . . . .
N35 N -0.4107(4) -0.2243(5) 0.2051(2) 0.0407(19) Uani 1 1 d . U . . .
H35 H -0.393703 -0.234725 0.236935 0.049 Uiso 1 1 calc R . . . .
C31 C -0.2438(5) -0.3764(5) 0.1240(3) 0.0378(18) Uani 1 1 d . U . . .
C32 C -0.2334(6) -0.4541(6) 0.1252(4) 0.058(3) Uani 1 1 d . U . . .
H32A H -0.268431 -0.486441 0.104387 0.070 Uiso 1 1 calc R . . . .
C33 C -0.1710(6) -0.4846(7) 0.1572(4) 0.064(3) Uani 1 1 d . U . . .
H33I H -0.162712 -0.537713 0.159188 0.077 Uiso 1 1 calc R . . . .
C34 C -0.1229(6) -0.4357(7) 0.1850(4) 0.061(3) Uani 1 1 d . U . . .
H34A H -0.079742 -0.454680 0.206926 0.073 Uiso 1 1 calc R . . . .
C35 C -0.1349(5) -0.3594(6) 0.1825(3) 0.048(2) Uani 1 1 d . U . . .
C36 C -0.0788(6) -0.3016(7) 0.2127(3) 0.057(2) Uani 1 1 d . U . . .
C37 C -0.0384(6) -0.1699(7) 0.2225(4) 0.063(2) Uani 1 1 d . U . . .
H37 H 0.008995 -0.192291 0.240338 0.075 Uiso 1 1 calc R . . . .
C38 C -0.0702(8) -0.1274(8) 0.2611(4) 0.075(3) Uani 1 1 d . U . . .
C39 C -0.0303(6) -0.1110(7) 0.1839(4) 0.064(3) Uani 1 1 d . U . . .
H39A H -0.077297 -0.086924 0.169046 0.077 Uiso 1 1 calc R . . . .
H39B H 0.002459 -0.070935 0.201968 0.077 Uiso 1 1 calc R . . . .
C40 C -0.0040(5) -0.1379(6) 0.1424(4) 0.048(2) Uani 1 1 d . U . . .
C41 C 0.0627(5) -0.1726(5) 0.1448(3) 0.0424(19) Uani 1 1 d . U . . .
C42 C 0.1155(6) -0.2054(6) 0.1850(4) 0.055(2) Uani 1 1 d . U . . .
H42 H 0.110522 -0.208839 0.217218 0.066 Uiso 1 1 calc R . . . .
C43 C 0.1783(6) -0.2336(6) 0.1734(4) 0.066(3) Uani 1 1 d . U . . .
H43 H 0.216900 -0.254904 0.198632 0.080 Uiso 1 1 calc R . . . .
C44 C 0.1805(6) -0.2289(7) 0.1261(4) 0.070(3) Uani 1 1 d . U . . .
H44 H 0.221896 -0.246921 0.119235 0.084 Uiso 1 1 calc R . . . .
C45 C 0.1269(6) -0.2000(6) 0.0877(4) 0.066(3) Uani 1 1 d . U . . .
H45 H 0.130436 -0.199438 0.055022 0.079 Uiso 1 1 calc R . . . .
C46 C 0.0683(6) -0.1721(6) 0.0976(4) 0.051(2) Uani 1 1 d . U . . .
C47 C -0.0339(6) -0.1168(6) 0.0953(4) 0.051(2) Uani 1 1 d . U . . .
H47 H -0.077672 -0.090207 0.083575 0.062 Uiso 1 1 calc R . . . .
C48 C -0.3107(5) -0.3424(6) 0.0909(3) 0.041(2) Uani 1 1 d . U . . .
C49 C -0.3761(4) -0.2291(5) 0.0563(3) 0.0327(18) Uani 1 1 d . U . . .
H49 H -0.417291 -0.264885 0.049024 0.039 Uiso 1 1 calc R . . . .
C50 C -0.3669(6) -0.2042(6) 0.0066(3) 0.047(2) Uani 1 1 d . U . . .
C51 C -0.3932(5) -0.1609(5) 0.0854(3) 0.0331(19) Uani 1 1 d . U . . .
H51A H -0.350723 -0.127956 0.096797 0.040 Uiso 1 1 calc R . . . .
H51B H -0.432069 -0.130589 0.063003 0.040 Uiso 1 1 calc R . . . .
C52 C -0.4147(4) -0.1859(5) 0.1287(3) 0.0315(19) Uani 1 1 d . U . . .
C53 C -0.4849(4) -0.2102(5) 0.1282(3) 0.0307(18) Uani 1 1 d . U . . .
C54 C -0.5508(4) -0.2127(6) 0.0920(3) 0.041(2) Uani 1 1 d . U . . .
H54 H -0.555928 -0.197966 0.058858 0.049 Uiso 1 1 calc R . . . .
C55 C -0.6090(5) -0.2374(7) 0.1059(3) 0.055(3) Uani 1 1 d . U . . .
H55 H -0.654306 -0.238616 0.081480 0.066 Uiso 1 1 calc R . . . .
C56 C -0.6041(5) -0.2602(6) 0.1532(3) 0.052(3) Uani 1 1 d . U . . .
H56 H -0.645565 -0.275951 0.160922 0.063 Uiso 1 1 calc R . . . .
C57 C -0.5391(5) -0.2602(6) 0.1894(3) 0.043(2) Uani 1 1 d . U . . .
H57 H -0.534587 -0.277773 0.221945 0.051 Uiso 1 1 calc R . . . .
C58 C -0.4795(5) -0.2333(5) 0.1768(3) 0.0323(18) Uani 1 1 d . U . . .
C59 C -0.3718(5) -0.1960(5) 0.1759(3) 0.036(2) Uani 1 1 d . U . . .
H59 H -0.322353 -0.185200 0.187044 0.043 Uiso 1 1 calc R . . . .
N121 N -0.4725(4) -0.0028(5) 0.2489(3) 0.0475(17) Uani 1 1 d . U . . .
C121 C -0.4574(6) 0.0505(6) 0.2930(3) 0.055(3) Uani 1 1 d . U . . .
H12A H -0.436970 0.097961 0.284478 0.066 Uiso 1 1 calc R . . . .
H12B H -0.503110 0.063608 0.298653 0.066 Uiso 1 1 calc R . . . .
C122 C -0.4073(8) 0.0202(7) 0.3412(4) 0.091(4) Uani 1 1 d . U . . .
H12C H -0.360350 0.009641 0.336635 0.110 Uiso 1 1 calc R . . . .
H12D H -0.426308 -0.028101 0.349684 0.110 Uiso 1 1 calc R . . . .
C123 C -0.3977(7) 0.0770(7) 0.3843(4) 0.080(4) Uani 1 1 d . U . . .
H12E H -0.445115 0.092413 0.386158 0.096 Uiso 1 1 calc R . . . .
H12F H -0.372140 0.051711 0.415860 0.096 Uiso 1 1 calc R . . . .
C124 C -0.3576(6) 0.1455(6) 0.3782(4) 0.062(3) Uani 1 1 d . U . . .
H12G H -0.352823 0.179834 0.406192 0.094 Uiso 1 1 calc R . . . .
H12H H -0.310326 0.130591 0.376982 0.094 Uiso 1 1 calc R . . . .
H12I H -0.383283 0.171283 0.347287 0.094 Uiso 1 1 calc R . . . .
C125 C -0.5037(5) -0.0770(6) 0.2592(4) 0.050(2) Uani 1 1 d . U . . .
H12J H -0.512522 -0.109282 0.229351 0.060 Uiso 1 1 calc R . . . .
H12K H -0.467463 -0.102919 0.286369 0.060 Uiso 1 1 calc R . . . .
C126 C -0.5708(6) -0.0727(6) 0.2729(4) 0.061(3) Uani 1 1 d . U . . .
H12L H -0.608902 -0.050686 0.245005 0.073 Uiso 1 1 calc R . . . .
H12M H -0.563673 -0.039109 0.301933 0.073 Uiso 1 1 calc R . . . .
C127 C -0.5933(5) -0.1507(6) 0.2850(4) 0.054(3) Uani 1 1 d . U . . .
H12N H -0.597754 -0.184374 0.256177 0.065 Uiso 1 1 calc R . . . .
H12O H -0.555048 -0.171596 0.313244 0.065 Uiso 1 1 calc R . . . .
C128 C -0.6622(5) -0.1532(6) 0.2977(4) 0.059(3) Uani 1 1 d . U . . .
H12P H -0.672372 -0.205550 0.304893 0.089 Uiso 1 1 calc R . . . .
H12Q H -0.658071 -0.121370 0.326762 0.089 Uiso 1 1 calc R . . . .
H12R H -0.700874 -0.134177 0.269565 0.089 Uiso 1 1 calc R . . . .
C129 C -0.5222(6) 0.0391(6) 0.2061(3) 0.054(2) Uani 1 1 d . U . . .
H12S H -0.564964 0.053551 0.215395 0.065 Uiso 1 1 calc R . . . .
H12T H -0.498559 0.086506 0.200944 0.065 Uiso 1 1 calc R . . . .
C130 C -0.5459(8) -0.0027(9) 0.1580(4) 0.094(4) Uani 1 1 d D U . . .
H13A H -0.503840 -0.023489 0.150247 0.112 Uiso 0.768(14) 1 calc R . P C 1
H13B H -0.576594 -0.045790 0.160894 0.112 Uiso 0.768(14) 1 calc R . P C 1
H13C H -0.573871 -0.047078 0.162800 0.112 Uiso 0.232(14) 1 calc R . P C 2
H13D H -0.502712 -0.022793 0.151457 0.112 Uiso 0.232(14) 1 calc R . P C 2
C133 C -0.4018(6) -0.0249(6) 0.2396(4) 0.065(3) Uani 1 1 d . U . . .
H13E H -0.373615 -0.056043 0.267775 0.077 Uiso 1 1 calc R . . . .
H13F H -0.412769 -0.056966 0.209491 0.077 Uiso 1 1 calc R . . . .
C134 C -0.3573(7) 0.0404(8) 0.2331(6) 0.101(4) Uani 1 1 d . U . . .
H13G H -0.339159 0.068378 0.264766 0.121 Uiso 1 1 calc R . . . .
H13H H -0.386445 0.075698 0.207879 0.121 Uiso 1 1 calc R . . . .
C135 C -0.2954(7) 0.0113(9) 0.2169(5) 0.097(4) Uani 1 1 d . U . . .
H13I H -0.284294 -0.042442 0.226082 0.116 Uiso 0.630(18) 1 calc R . P D 1
H13J H -0.252180 0.042739 0.229939 0.116 Uiso 0.630(18) 1 calc R . P D 1
H13K H -0.267648 -0.022821 0.243513 0.116 Uiso 0.370(18) 1 calc R . P D 2
H13L H -0.316036 -0.020808 0.187413 0.116 Uiso 0.370(18) 1 calc R . P D 2
C131 C -0.586(3) 0.048(2) 0.1170(7) 0.091(7) Uani 0.768(14) 1 d D U P C 1
H13M H -0.600303 0.019194 0.085637 0.109 Uiso 0.768(14) 1 calc R . P C 1
H13N H -0.554296 0.089859 0.113270 0.109 Uiso 0.768(14) 1 calc R . P C 1
C132 C -0.6520(9) 0.0823(10) 0.1258(5) 0.082(4) Uani 0.768(14) 1 d D U P C 1
H13O H -0.676263 0.115142 0.097884 0.122 Uiso 0.768(14) 1 calc R . P C 1
H13P H -0.684222 0.041454 0.128759 0.122 Uiso 0.768(14) 1 calc R . P C 1
H13Q H -0.638198 0.112145 0.156403 0.122 Uiso 0.768(14) 1 calc R . P C 1
C136 C -0.3302(12) 0.0219(13) 0.1607(8) 0.097(7) Uani 0.630(18) 1 d . U P D 1
H13R H -0.296951 0.005500 0.143045 0.146 Uiso 0.630(18) 1 calc R . P D 1
H13S H -0.373687 -0.008569 0.149700 0.146 Uiso 0.630(18) 1 calc R . P D 1
H13T H -0.341982 0.075528 0.153508 0.146 Uiso 0.630(18) 1 calc R . P D 1
C331 C -0.589(9) 0.037(9) 0.112(2) 0.096(12) Uani 0.232(14) 1 d D U P C 2
H33A H -0.583576 0.091767 0.120181 0.115 Uiso 0.232(14) 1 calc R . P C 2
H33B H -0.638933 0.024279 0.108688 0.115 Uiso 0.232(14) 1 calc R . P C 2
C332 C -0.582(3) 0.031(3) 0.0599(15) 0.082(4) Uani 0.232(14) 1 d D U P C 2
H33C H -0.617688 0.063525 0.037369 0.122 Uiso 0.232(14) 1 calc R . P C 2
H33D H -0.534499 0.046271 0.060153 0.122 Uiso 0.232(14) 1 calc R . P C 2
H33E H -0.590533 -0.022043 0.048519 0.122 Uiso 0.232(14) 1 calc R . P C 2
C336 C -0.2472(17) 0.0590(19) 0.2055(14) 0.085(11) Uani 0.370(18) 1 d . U P D 2
H33F H -0.211726 0.028770 0.195998 0.128 Uiso 0.370(18) 1 calc R . P D 2
H33G H -0.272182 0.092078 0.177927 0.128 Uiso 0.370(18) 1 calc R . P D 2
H33H H -0.223398 0.090048 0.234486 0.128 Uiso 0.370(18) 1 calc R . P D 2
N141 N -0.4564(4) -0.0056(4) -0.4237(2) 0.0324(14) Uani 1 1 d . U . . .
C141 C -0.3946(5) -0.0328(5) -0.4403(3) 0.036(2) Uani 1 1 d . U . . .
H14A H -0.362745 -0.063355 -0.413334 0.043 Uiso 1 1 calc R . . . .
H14B H -0.413376 -0.066732 -0.469184 0.043 Uiso 1 1 calc R . . . .
C142 C -0.3511(5) 0.0285(6) -0.4544(3) 0.045(2) Uani 1 1 d . U . . .
H14C H -0.326564 0.058771 -0.424757 0.053 Uiso 1 1 calc R . . . .
H14D H -0.382921 0.062763 -0.479013 0.053 Uiso 1 1 calc R . . . .
C143 C -0.2957(5) -0.0065(6) -0.4765(3) 0.042(2) Uani 1 1 d . U . . .
H14E H -0.266735 -0.043754 -0.452698 0.051 Uiso 1 1 calc R . . . .
H14F H -0.320926 -0.034075 -0.507211 0.051 Uiso 1 1 calc R . . . .
C144 C -0.2469(6) 0.0517(7) -0.4882(4) 0.062(3) Uani 1 1 d . U . . .
H14G H -0.213027 0.026135 -0.502033 0.092 Uiso 1 1 calc R . . . .
H14H H -0.275061 0.088117 -0.512347 0.092 Uiso 1 1 calc R . . . .
H14I H -0.220831 0.078431 -0.457795 0.092 Uiso 1 1 calc R . . . .
C145 C -0.4306(5) 0.0456(5) -0.3794(3) 0.037(2) Uani 1 1 d . U . . .
H14J H -0.471998 0.060274 -0.368448 0.045 Uiso 1 1 calc R . . . .
H14K H -0.411517 0.092491 -0.389786 0.045 Uiso 1 1 calc R . . . .
C146 C -0.3740(5) 0.0124(6) -0.3353(3) 0.046(2) Uani 1 1 d . U . . .
H14L H -0.386894 -0.040620 -0.330369 0.055 Uiso 1 1 calc R . . . .
H14M H -0.328119 0.011496 -0.342759 0.055 Uiso 1 1 calc R . . . .
C147 C -0.3649(7) 0.0557(7) -0.2886(4) 0.072(3) Uani 1 1 d . U . . .
H14N H -0.409079 0.050359 -0.279160 0.086 Uiso 1 1 calc R . . . .
H14O H -0.326027 0.031864 -0.262156 0.086 Uiso 1 1 calc R . . . .
C148 C -0.3497(10) 0.1339(8) -0.2900(5) 0.142(8) Uani 1 1 d . U . . .
H14P H -0.344808 0.156658 -0.257615 0.213 Uiso 1 1 calc R . . . .
H14Q H -0.305180 0.140388 -0.298229 0.213 Uiso 1 1 calc R . . . .
H14R H -0.388496 0.158941 -0.315287 0.213 Uiso 1 1 calc R . . . .
C149 C -0.4909(5) -0.0767(5) -0.4112(3) 0.0356(19) Uani 1 1 d . U . . .
H14S H -0.511839 -0.105401 -0.442266 0.043 Uiso 1 1 calc R . . . .
H14T H -0.453170 -0.108745 -0.389268 0.043 Uiso 1 1 calc R . . . .
C150 C -0.5480(5) -0.0648(5) -0.3866(3) 0.037(2) Uani 1 1 d . U . . .
H15A H -0.582352 -0.026368 -0.405189 0.045 Uiso 1 1 calc R . . . .
H15B H -0.526231 -0.045631 -0.352470 0.045 Uiso 1 1 calc R . . . .
C151 C -0.5868(5) -0.1395(5) -0.3849(3) 0.040(2) Uani 1 1 d . U . . .
H15C H -0.552237 -0.177752 -0.366395 0.048 Uiso 1 1 calc R . . . .
H15D H -0.608333 -0.158483 -0.419049 0.048 Uiso 1 1 calc R . . . .
C152 C -0.6454(5) -0.1289(6) -0.3599(3) 0.048(2) Uani 1 1 d . U . . .
H15E H -0.669290 -0.177523 -0.359327 0.071 Uiso 1 1 calc R . . . .
H15F H -0.624098 -0.110927 -0.325859 0.071 Uiso 1 1 calc R . . . .
H15G H -0.680144 -0.091676 -0.378465 0.071 Uiso 1 1 calc R . . . .
C153 C -0.5092(5) 0.0391(5) -0.4639(3) 0.042(2) Uani 1 1 d D U . . .
H15H H -0.488040 0.089115 -0.466824 0.050 Uiso 0.73(3) 1 calc R . P E 1
H15I H -0.552043 0.048322 -0.453358 0.050 Uiso 0.73(3) 1 calc R . P E 1
H15J H -0.482343 0.075828 -0.477711 0.050 Uiso 0.27(3) 1 calc R . P E 2
H15K H -0.539313 0.068802 -0.448256 0.050 Uiso 0.27(3) 1 calc R . P E 2
C154 C -0.5328(10) 0.0015(9) -0.5155(5) 0.049(4) Uani 0.73(3) 1 d D U P E 1
H15L H -0.547845 -0.051655 -0.513419 0.059 Uiso 0.73(3) 1 calc R . P E 1
H15M H -0.493813 0.002166 -0.530842 0.059 Uiso 0.73(3) 1 calc R . P E 1
C155 C -0.5979(10) 0.0524(11) -0.5463(6) 0.063(5) Uani 0.73(3) 1 d D U P E 1
H15N H -0.631219 0.059198 -0.526518 0.075 Uiso 0.73(3) 1 calc R . P E 1
H15O H -0.579893 0.103105 -0.551455 0.075 Uiso 0.73(3) 1 calc R . P E 1
C156 C -0.6385(19) 0.0189(14) -0.5964(8) 0.166(15) Uani 0.73(3) 1 d D U P E 1
H15P H -0.677677 0.052746 -0.613318 0.249 Uiso 0.73(3) 1 calc R . P E 1
H15Q H -0.606241 0.013097 -0.616551 0.249 Uiso 0.73(3) 1 calc R . P E 1
H15R H -0.657615 -0.030851 -0.591590 0.249 Uiso 0.73(3) 1 calc R . P E 1
C354 C -0.559(2) -0.0061(19) -0.5071(9) 0.036(8) Uani 0.27(3) 1 d D U P E 2
H35A H -0.604669 -0.015650 -0.501036 0.043 Uiso 0.27(3) 1 calc R . P E 2
H35B H -0.536658 -0.055528 -0.510427 0.043 Uiso 0.27(3) 1 calc R . P E 2
C355 C -0.570(3) 0.042(3) -0.5555(11) 0.055(10) Uani 0.27(3) 1 d D U P E 2
H35C H -0.606798 0.081080 -0.556916 0.066 Uiso 0.27(3) 1 calc R . P E 2
H35D H -0.525228 0.068916 -0.553688 0.066 Uiso 0.27(3) 1 calc R . P E 2
C356 C -0.593(3) -0.004(3) -0.6028(13) 0.067(13) Uani 0.27(3) 1 d D U P E 2
H35E H -0.598837 0.029539 -0.631366 0.100 Uiso 0.27(3) 1 calc R . P E 2
H35F H -0.556054 -0.041962 -0.602246 0.100 Uiso 0.27(3) 1 calc R . P E 2
H35G H -0.637730 -0.029782 -0.605478 0.100 Uiso 0.27(3) 1 calc R . P E 2
O61 O -0.0398(4) -0.3886(4) -0.0743(2) 0.0506(18) Uani 1 1 d . U . . .
O62 O -0.1409(4) -0.1405(4) -0.1006(2) 0.0587(19) Uani 1 1 d D U . . .
O63 O -0.0441(4) -0.1150(4) -0.0356(2) 0.069(2) Uani 1 1 d . U . . .
O64 O -0.3570(3) -0.3949(3) -0.2716(2) 0.0445(16) Uani 1 1 d . U . . .
O65 O -0.2677(4) -0.1654(4) -0.3007(2) 0.0584(19) Uani 1 1 d D U . . .
O66 O -0.3713(3) -0.2004(4) -0.3562(2) 0.0548(19) Uani 1 1 d . U . . .
N61 N -0.1933(4) -0.3615(4) -0.1780(2) 0.0287(15) Uani 1 1 d . U . . .
N62 N -0.0905(4) -0.2804(4) -0.1123(2) 0.0320(15) Uani 1 1 d . U . . .
H62 H -0.121242 -0.260084 -0.138530 0.038 Uiso 1 1 calc R . . . .
N63 N 0.0167(4) -0.1446(4) -0.2012(3) 0.0443(18) Uani 1 1 d . U . . .
H63 H -0.006311 -0.125037 -0.230205 0.053 Uiso 1 1 calc R . . . .
N64 N -0.3001(3) -0.2851(4) -0.2425(2) 0.0246(14) Uani 1 1 d . U . . .
H64 H -0.261534 -0.265181 -0.221964 0.030 Uiso 1 1 calc R . . . .
N65 N -0.4064(4) -0.2266(5) -0.1254(2) 0.046(2) Uani 1 1 d . U . . .
H65 H -0.393891 -0.234741 -0.093296 0.055 Uiso 1 1 calc R . . . .
C61 C -0.2434(4) -0.4009(5) -0.2107(3) 0.0315(18) Uani 1 1 d . U . . .
C62 C -0.2402(5) -0.4799(5) -0.2140(4) 0.050(3) Uani 1 1 d . U . . .
H62A H -0.276457 -0.506199 -0.238282 0.061 Uiso 1 1 calc R . . . .
C63 C -0.1851(5) -0.5199(6) -0.1824(4) 0.064(3) Uani 1 1 d . U . . .
H63A H -0.182269 -0.573513 -0.184337 0.077 Uiso 1 1 calc R . . . .
C64 C -0.1330(5) -0.4777(5) -0.1471(4) 0.049(2) Uani 1 1 d . U . . .
H64A H -0.093909 -0.502673 -0.124308 0.059 Uiso 1 1 calc R . . . .
C65 C -0.1393(4) -0.4006(5) -0.1460(3) 0.0312(17) Uani 1 1 d . U . . .
C66 C -0.0856(5) -0.3550(5) -0.1082(3) 0.0326(18) Uani 1 1 d . U . . .
C67 C -0.0455(5) -0.2313(6) -0.0741(3) 0.0409(19) Uani 1 1 d . U . . .
H67 H -0.041546 -0.257236 -0.041935 0.049 Uiso 1 1 calc R . . . .
C68 C -0.0811(6) -0.1549(6) -0.0714(3) 0.049(2) Uani 1 1 d . U . . .
C69 C 0.0304(5) -0.2246(6) -0.0764(3) 0.050(2) Uani 1 1 d . U . . .
H69A H 0.057679 -0.192667 -0.048351 0.060 Uiso 1 1 calc R . . . .
H69B H 0.052105 -0.275753 -0.071480 0.060 Uiso 1 1 calc R . . . .
C70 C 0.0393(5) -0.1917(6) -0.1238(3) 0.045(2) Uani 1 1 d . U . . .
C71 C 0.1030(5) -0.1923(5) -0.1365(3) 0.042(2) Uani 1 1 d . U . . .
C72 C 0.1737(5) -0.2198(6) -0.1138(4) 0.057(3) Uani 1 1 d . U . . .
H72 H 0.186309 -0.241460 -0.081597 0.068 Uiso 1 1 calc R . . . .
C73 C 0.2235(6) -0.2144(7) -0.1391(4) 0.070(3) Uani 1 1 d . U . . .
H73 H 0.271015 -0.230112 -0.123077 0.084 Uiso 1 1 calc R . . . .
C74 C 0.2065(6) -0.1871(6) -0.1868(4) 0.063(3) Uani 1 1 d . U . . .
H74 H 0.241875 -0.185972 -0.203309 0.076 Uiso 1 1 calc R . . . .
C75 C 0.1383(6) -0.1611(6) -0.2113(4) 0.054(2) Uani 1 1 d . U . . .
H75 H 0.126305 -0.142059 -0.244149 0.065 Uiso 1 1 calc R . . . .
C76 C 0.0882(5) -0.1643(5) -0.1853(3) 0.0401(19) Uani 1 1 d . U . . .
C77 C -0.0118(5) -0.1611(6) -0.1639(3) 0.043(2) Uani 1 1 d . U . . .
H77 H -0.060005 -0.152655 -0.165446 0.052 Uiso 1 1 calc R . . . .
C78 C -0.3062(5) -0.3587(5) -0.2444(3) 0.0287(17) Uani 1 1 d . U . . .
C79 C -0.3543(4) -0.2340(5) -0.2730(3) 0.0291(17) Uani 1 1 d . U . . .
H79 H -0.398903 -0.263360 -0.288488 0.035 Uiso 1 1 calc R . . . .
C80 C -0.3280(5) -0.1980(6) -0.3146(3) 0.038(2) Uani 1 1 d . U . . .
C81 C -0.3704(5) -0.1701(5) -0.2415(3) 0.0326(19) Uani 1 1 d . U . . .
H81A H -0.326075 -0.141069 -0.226521 0.039 Uiso 1 1 calc R . . . .
H81B H -0.405197 -0.135124 -0.263426 0.039 Uiso 1 1 calc R . . . .
C82 C -0.3989(5) -0.1959(5) -0.2013(3) 0.0340(18) Uani 1 1 d . U . . .
C83 C -0.4699(5) -0.2178(5) -0.2054(3) 0.0344(19) Uani 1 1 d . U . . .
C84 C -0.5326(5) -0.2231(6) -0.2452(3) 0.045(2) Uani 1 1 d . U . . .
H84 H -0.532342 -0.211510 -0.277874 0.054 Uiso 1 1 calc R . . . .
C85 C -0.5952(6) -0.2457(6) -0.2362(4) 0.056(3) Uani 1 1 d . U . . .
H85 H -0.637752 -0.249223 -0.263198 0.067 Uiso 1 1 calc R . . . .
C86 C -0.5970(6) -0.2632(6) -0.1887(4) 0.056(3) Uani 1 1 d . U . . .
H86 H -0.640548 -0.278011 -0.183653 0.067 Uiso 1 1 calc R . . . .
C87 C -0.5361(5) -0.2592(6) -0.1490(3) 0.048(2) Uani 1 1 d . U . . .
H87 H -0.537218 -0.271152 -0.116590 0.058 Uiso 1 1 calc R . . . .
C88 C -0.4728(5) -0.2374(6) -0.1573(3) 0.041(2) Uani 1 1 d . U . . .
C89 C -0.3617(5) -0.2009(6) -0.1513(3) 0.044(2) Uani 1 1 d . U . . .
H89 H -0.312850 -0.188567 -0.137049 0.053 Uiso 1 1 calc R . . . .
O1 O -0.0316(4) -0.3370(4) 0.5764(3) 0.084(3) Uani 1 1 d . U . . .
O2 O -0.1353(3) -0.1369(4) 0.5767(2) 0.0462(16) Uani 1 1 d D U . . .
O3 O -0.0229(4) -0.1234(5) 0.6249(3) 0.078(3) Uani 1 1 d . U . . .
O4 O -0.3686(4) -0.4001(3) 0.4069(2) 0.0488(17) Uani 1 1 d D U . . .
O5 O -0.3405(4) -0.1573(4) 0.3381(2) 0.059(2) Uani 1 1 d D U . . .
O6 O -0.3982(4) -0.2567(5) 0.3021(2) 0.072(2) Uani 1 1 d D U . . .
N1 N -0.1966(4) -0.3420(4) 0.4811(2) 0.0281(14) Uani 1 1 d . U . . .
N2 N -0.0870(4) -0.2452(4) 0.5218(3) 0.0341(16) Uani 1 1 d . U . . .
H2 H -0.120307 -0.235338 0.493817 0.041 Uiso 1 1 calc R . . . .
N3 N 0.0233(4) -0.1504(4) 0.4008(3) 0.0455(18) Uani 1 1 d . U . . .
H3 H 0.015745 -0.149132 0.368594 0.055 Uiso 1 1 calc R . . . .
N4 N -0.3191(4) -0.2828(4) 0.4186(2) 0.0278(15) Uani 1 1 d . U . . .
H4 H -0.280676 -0.255937 0.432719 0.033 Uiso 1 1 calc R . . . .
N5 N -0.4116(3) -0.2302(4) 0.5401(2) 0.0305(16) Uani 1 1 d . U . . .
H5 H -0.393403 -0.237125 0.572198 0.037 Uiso 1 1 calc R . . . .
C1 C -0.2504(4) -0.3897(5) 0.4611(3) 0.0289(17) Uani 1 1 d . U . . .
C2 C -0.2473(5) -0.4668(5) 0.4715(3) 0.0327(19) Uani 1 1 d . U . . .
H2A H -0.286398 -0.499123 0.456529 0.039 Uiso 1 1 calc R . . . .
C3 C -0.1864(5) -0.4949(5) 0.5039(3) 0.037(2) Uani 1 1 d . U . . .
H3A H -0.182489 -0.547579 0.511178 0.045 Uiso 1 1 calc R . . . .
C4 C -0.1311(5) -0.4475(5) 0.5258(4) 0.042(2) Uani 1 1 d . U . . .
H4A H -0.088740 -0.466110 0.548882 0.050 Uiso 1 1 calc R . . . .
C5 C -0.1389(5) -0.3709(5) 0.5134(3) 0.0342(18) Uani 1 1 d . U . . .
C6 C -0.0803(5) -0.3153(5) 0.5391(4) 0.044(2) Uani 1 1 d . U . . .
C7 C -0.0419(5) -0.1844(5) 0.5471(3) 0.0384(19) Uani 1 1 d . U . . .
H7 H 0.006315 -0.206073 0.563736 0.046 Uiso 1 1 calc R . . . .
C8 C -0.0688(5) -0.1464(5) 0.5876(4) 0.046(2) Uani 1 1 d . U . . .
C9 C -0.0332(5) -0.1214(5) 0.5124(3) 0.042(2) Uani 1 1 d . U . . .
H9A H -0.081046 -0.101191 0.494888 0.051 Uiso 1 1 calc R . . . .
H9B H -0.005754 -0.079728 0.532941 0.051 Uiso 1 1 calc R . . . .
C10 C 0.0024(4) -0.1420(5) 0.4744(3) 0.0326(18) Uani 1 1 d . U . . .
C11 C 0.0752(4) -0.1647(5) 0.4827(3) 0.0294(17) Uani 1 1 d . U . . .
C12 C 0.1318(5) -0.1801(5) 0.5255(3) 0.041(2) Uani 1 1 d . U . . .
H12 H 0.125227 -0.177160 0.557378 0.049 Uiso 1 1 calc R . . . .
C13 C 0.1980(5) -0.1999(5) 0.5205(4) 0.048(2) Uani 1 1 d . U . . .
H13 H 0.237147 -0.211130 0.548814 0.058 Uiso 1 1 calc R . . . .
C14 C 0.2055(5) -0.2028(6) 0.4728(4) 0.054(2) Uani 1 1 d . U . . .
H14 H 0.251054 -0.214615 0.469900 0.065 Uiso 1 1 calc R . . . .
C15 C 0.1522(5) -0.1901(5) 0.4308(4) 0.049(2) Uani 1 1 d . U . . .
H15 H 0.159038 -0.194648 0.399109 0.059 Uiso 1 1 calc R . . . .
C16 C 0.0861(5) -0.1696(5) 0.4360(3) 0.0353(18) Uani 1 1 d . U . . .
C17 C -0.0259(5) -0.1333(5) 0.4252(3) 0.044(2) Uani 1 1 d . U . . .
H17 H -0.073389 -0.117452 0.409255 0.053 Uiso 1 1 calc R . . . .
C18 C -0.3170(5) -0.3574(5) 0.4257(3) 0.0299(17) Uani 1 1 d . U . . .
C19 C -0.3825(4) -0.2437(5) 0.3881(3) 0.0268(17) Uani 1 1 d . U . . .
H19 H -0.423497 -0.279819 0.380253 0.032 Uiso 1 1 calc R . . . .
C20 C -0.3719(5) -0.2157(5) 0.3385(3) 0.0360(19) Uani 1 1 d . U . . .
C21 C -0.3995(4) -0.1760(5) 0.4169(3) 0.0270(18) Uani 1 1 d . U . . .
H21A H -0.357398 -0.142356 0.427374 0.032 Uiso 1 1 calc R . . . .
H21B H -0.439152 -0.146532 0.394642 0.032 Uiso 1 1 calc R . . . .
C22 C -0.4196(4) -0.2004(5) 0.4619(3) 0.0259(16) Uani 1 1 d . U . . .
C23 C -0.4881(4) -0.2262(5) 0.4636(3) 0.0276(17) Uani 1 1 d . U . . .
C24 C -0.5551(4) -0.2353(5) 0.4280(3) 0.036(2) Uani 1 1 d . U . . .
H24 H -0.561617 -0.223952 0.394094 0.043 Uiso 1 1 calc R . . . .
C25 C -0.6104(5) -0.2607(5) 0.4430(3) 0.043(2) Uani 1 1 d . U . . .
H25 H -0.655830 -0.267287 0.419330 0.051 Uiso 1 1 calc R . . . .
C26 C -0.6009(5) -0.2773(5) 0.4925(3) 0.038(2) Uani 1 1 d . U . . .
H26 H -0.640577 -0.294969 0.501742 0.045 Uiso 1 1 calc R . . . .
C27 C -0.5373(4) -0.2691(5) 0.5283(3) 0.0336(19) Uani 1 1 d . U . . .
H27 H -0.532106 -0.280491 0.561965 0.040 Uiso 1 1 calc R . . . .
C28 C -0.4805(4) -0.2436(5) 0.5135(3) 0.0271(17) Uani 1 1 d . U . . .
C29 C -0.3743(5) -0.2043(5) 0.5092(3) 0.0305(18) Uani 1 1 d . U . . .
H29 H -0.325305 -0.191342 0.519165 0.037 Uiso 1 1 calc R . . . .
N381 N 0.0471(12) 0.1311(14) 0.2952(8) 0.050(5) Uani 0.326(7) 1 d D U P F 2
C381 C 0.1105(14) 0.1833(17) 0.3193(11) 0.050(6) Uani 0.326(7) 1 d D U P F 2
H38A H 0.149650 0.168686 0.305947 0.061 Uiso 0.326(7) 1 calc R . P F 2
H38B H 0.096297 0.235548 0.307696 0.061 Uiso 0.326(7) 1 calc R . P F 2
C382 C 0.1387(14) 0.1858(19) 0.3711(10) 0.054(7) Uani 0.326(7) 1 d D U P F 2
H38C H 0.133136 0.135248 0.384680 0.065 Uiso 0.326(7) 1 calc R . P F 2
H38D H 0.110790 0.222454 0.384150 0.065 Uiso 0.326(7) 1 calc R . P F 2
C383 C 0.2177(16) 0.209(3) 0.3896(19) 0.055(9) Uani 0.326(7) 1 d D U P F 2
H38E H 0.224268 0.253939 0.370887 0.066 Uiso 0.326(7) 1 calc R . P F 2
H38F H 0.229092 0.223625 0.424853 0.066 Uiso 0.326(7) 1 calc R . P F 2
C384 C 0.2716(17) 0.1486(18) 0.3855(15) 0.075(10) Uani 0.326(7) 1 d D U P F 2
H38G H 0.319765 0.169301 0.398331 0.113 Uiso 0.326(7) 1 calc R . P F 2
H38H H 0.267132 0.103839 0.404867 0.113 Uiso 0.326(7) 1 calc R . P F 2
H38I H 0.262290 0.134257 0.350715 0.113 Uiso 0.326(7) 1 calc R . P F 2
C385 C 0.0680(19) 0.0473(15) 0.3086(12) 0.047(6) Uani 0.326(7) 1 d D U P F 2
H38J H 0.090030 0.042732 0.344825 0.057 Uiso 0.326(7) 1 calc R . P F 2
H38K H 0.024657 0.015420 0.299043 0.057 Uiso 0.326(7) 1 calc R . P F 2
C386 C 0.1194(19) 0.0187(17) 0.2826(14) 0.057(7) Uani 0.326(7) 1 d D U P F 2
H38L H 0.159691 0.054667 0.288436 0.068 Uiso 0.326(7) 1 calc R . P F 2
H38M H 0.095138 0.016938 0.246461 0.068 Uiso 0.326(7) 1 calc R . P F 2
C387 C 0.1484(17) -0.0607(16) 0.3005(13) 0.061(7) Uani 0.326(7) 1 d D U P F 2
H38N H 0.107499 -0.085568 0.307526 0.073 Uiso 0.326(7) 1 calc R . P F 2
H38O H 0.152020 -0.085193 0.269939 0.073 Uiso 0.326(7) 1 calc R . P F 2
C388 C 0.203(3) -0.088(5) 0.335(2) 0.087(6) Uani 0.326(7) 1 d D U P F 2
H38P H 0.201377 -0.144013 0.333551 0.130 Uiso 0.326(7) 1 calc R . P F 2
H38Q H 0.247228 -0.070934 0.329212 0.130 Uiso 0.326(7) 1 calc R . P F 2
H38R H 0.201901 -0.071316 0.367480 0.130 Uiso 0.326(7) 1 calc R . P F 2
C389 C 0.0195(13) 0.1435(17) 0.2394(8) 0.044(5) Uani 0.326(7) 1 d D U P F 2
H38S H 0.056228 0.125929 0.224563 0.053 Uiso 0.326(7) 1 calc R . P F 2
H38T H 0.013024 0.198645 0.232948 0.053 Uiso 0.326(7) 1 calc R . P F 2
C390 C -0.0533(16) 0.1018(19) 0.2119(12) 0.047(6) Uani 0.326(7) 1 d D U P F 2
H39C H -0.054844 0.051260 0.226748 0.057 Uiso 0.326(7) 1 calc R . P F 2
H39D H -0.094159 0.132030 0.214849 0.057 Uiso 0.326(7) 1 calc R . P F 2
C391 C -0.056(2) 0.094(3) 0.1566(15) 0.060(8) Uani 0.326(7) 1 d . U P F 2
H39E H -0.046799 0.143790 0.143988 0.072 Uiso 0.326(7) 1 calc R . P F 2
H39F H -0.018723 0.058344 0.154061 0.072 Uiso 0.326(7) 1 calc R . P F 2
C392 C -0.127(2) 0.065(3) 0.1250(13) 0.083(13) Uani 0.326(7) 1 d . U P F 2
H39G H -0.127154 0.060961 0.090541 0.125 Uiso 0.326(7) 1 calc R . P F 2
H39H H -0.136684 0.015266 0.136934 0.125 Uiso 0.326(7) 1 calc R . P F 2
H39I H -0.164751 0.100684 0.126864 0.125 Uiso 0.326(7) 1 calc R . P F 2
C393 C -0.0119(13) 0.1468(15) 0.3189(10) 0.043(5) Uani 0.326(7) 1 d D U P F 2
H39J H -0.051081 0.110475 0.304887 0.051 Uiso 0.326(7) 1 calc R . P F 2
H39K H 0.007212 0.136236 0.354816 0.051 Uiso 0.326(7) 1 calc R . P F 2
C394 C -0.0424(17) 0.2253(16) 0.3125(11) 0.054(6) Uani 0.326(7) 1 d D U P F 2
H39L H -0.062413 0.236797 0.276726 0.065 Uiso 0.326(7) 1 calc R . P F 2
H39M H -0.004240 0.262504 0.327103 0.065 Uiso 0.326(7) 1 calc R . P F 2
C395 C -0.1013(17) 0.233(2) 0.3377(13) 0.053(8) Uani 0.326(7) 1 d D U P F 2
H39N H -0.111602 0.287662 0.339359 0.063 Uiso 0.326(7) 1 calc R . P F 2
H39O H -0.081540 0.214753 0.372163 0.063 Uiso 0.326(7) 1 calc R . P F 2
C396 C -0.173(2) 0.192(2) 0.3145(14) 0.060(10) Uani 0.326(7) 1 d D U P F 2
H39P H -0.204965 0.201828 0.334447 0.090 Uiso 0.326(7) 1 calc R . P F 2
H39Q H -0.195069 0.210323 0.280669 0.090 Uiso 0.326(7) 1 calc R . P F 2
H39R H -0.164851 0.137033 0.313644 0.090 Uiso 0.326(7) 1 calc R . P F 2
N201 N -0.0131(6) -0.3892(6) 0.3825(4) 0.027(2) Uani 0.651(6) 1 d D U P G 1
C201 C 0.0174(7) -0.4252(7) 0.4331(4) 0.032(3) Uani 0.651(6) 1 d D U P G 1
H20A H 0.046521 -0.469230 0.429353 0.038 Uiso 0.651(6) 1 calc R . P G 1
H20B H -0.022725 -0.445107 0.443483 0.038 Uiso 0.651(6) 1 calc R . P G 1
C202 C 0.0628(8) -0.3761(8) 0.4749(4) 0.033(3) Uani 0.651(6) 1 d D U P G 1
H20C H 0.035714 -0.330808 0.479262 0.040 Uiso 0.651(6) 1 calc R . P G 1
H20D H 0.106032 -0.358971 0.467075 0.040 Uiso 0.651(6) 1 calc R . P G 1
C203 C 0.0836(9) -0.4236(9) 0.5223(4) 0.044(4) Uani 0.651(6) 1 d D U P G 1
H20E H 0.107075 -0.470866 0.516539 0.053 Uiso 0.651(6) 1 calc R . P G 1
H20F H 0.040170 -0.437868 0.530791 0.053 Uiso 0.651(6) 1 calc R . P G 1
C204 C 0.1341(9) -0.3799(10) 0.5656(5) 0.053(4) Uani 0.651(6) 1 d D U P G 1
H20G H 0.146397 -0.411643 0.595396 0.080 Uiso 0.651(6) 1 calc R . P G 1
H20H H 0.177411 -0.366484 0.557458 0.080 Uiso 0.651(6) 1 calc R . P G 1
H20I H 0.110567 -0.333516 0.571696 0.080 Uiso 0.651(6) 1 calc R . P G 1
C205 C 0.0435(7) -0.3513(8) 0.3641(6) 0.032(3) Uani 0.651(6) 1 d D U P G 1
H20J H 0.019548 -0.325792 0.332301 0.038 Uiso 0.651(6) 1 calc R . P G 1
H20K H 0.066915 -0.311497 0.388160 0.038 Uiso 0.651(6) 1 calc R . P G 1
C206 C 0.1006(7) -0.4028(8) 0.3564(5) 0.030(3) Uani 0.651(6) 1 d D U P G 1
H20L H 0.080959 -0.430709 0.324861 0.037 Uiso 0.651(6) 1 calc R . P G 1
H20M H 0.113714 -0.440608 0.383485 0.037 Uiso 0.651(6) 1 calc R . P G 1
C207 C 0.1693(9) -0.3596(9) 0.3549(5) 0.031(3) Uani 0.651(6) 1 d D U P G 1
H20N H 0.191079 -0.334472 0.387189 0.037 Uiso 0.651(6) 1 calc R . P G 1
H20O H 0.204147 -0.396578 0.349636 0.037 Uiso 0.651(6) 1 calc R . P G 1
C208 C 0.1534(9) -0.3003(9) 0.3138(6) 0.043(4) Uani 0.651(6) 1 d D U P G 1
H20P H 0.197521 -0.274636 0.314107 0.065 Uiso 0.651(6) 1 calc R . P G 1
H20Q H 0.132675 -0.325170 0.281745 0.065 Uiso 0.651(6) 1 calc R . P G 1
H20R H 0.119613 -0.263091 0.319282 0.065 Uiso 0.651(6) 1 calc R . P G 1
C209 C -0.0676(7) -0.3295(8) 0.3842(5) 0.027(3) Uani 0.651(6) 1 d D U P G 1
H20S H -0.101033 -0.352088 0.400238 0.032 Uiso 0.651(6) 1 calc R . P G 1
H20T H -0.042565 -0.287487 0.405673 0.032 Uiso 0.651(6) 1 calc R . P G 1
C210 C -0.1103(8) -0.2965(8) 0.3355(5) 0.036(3) Uani 0.651(6) 1 d D U P G 1
H21C H -0.122321 -0.337125 0.310204 0.043 Uiso 0.651(6) 1 calc R . P G 1
H21D H -0.081257 -0.258182 0.324830 0.043 Uiso 0.651(6) 1 calc R . P G 1
C211 C -0.1781(13) -0.2597(11) 0.3384(7) 0.043(5) Uani 0.651(6) 1 d D U P G 1
H21E H -0.166160 -0.218538 0.363288 0.051 Uiso 0.651(6) 1 calc R . P G 1
H21F H -0.206961 -0.297801 0.349437 0.051 Uiso 0.651(6) 1 calc R . P G 1
C212 C -0.2230(8) -0.2263(10) 0.2870(5) 0.053(4) Uani 0.651(6) 1 d D U P G 1
H21G H -0.266449 -0.202985 0.290217 0.079 Uiso 0.651(6) 1 calc R . P G 1
H21H H -0.194855 -0.187921 0.276222 0.079 Uiso 0.651(6) 1 calc R . P G 1
H21I H -0.235632 -0.267136 0.262380 0.079 Uiso 0.651(6) 1 calc R . P G 1
C213 C -0.0473(6) -0.4520(7) 0.3459(4) 0.033(3) Uani 0.651(6) 1 d D U P G 1
H21J H -0.059941 -0.431149 0.311897 0.040 Uiso 0.651(6) 1 calc R . P G 1
H21K H -0.011855 -0.492754 0.348372 0.040 Uiso 0.651(6) 1 calc R . P G 1
C214 C -0.1133(15) -0.4862(15) 0.3541(8) 0.041(4) Uani 0.651(6) 1 d D U P G 1
H21L H -0.149724 -0.446428 0.351544 0.050 Uiso 0.651(6) 1 calc R . P G 1
H21M H -0.101512 -0.509167 0.387534 0.050 Uiso 0.651(6) 1 calc R . P G 1
C215 C -0.1416(7) -0.5466(9) 0.3146(5) 0.046(4) Uani 0.651(6) 1 d D U P G 1
H21N H -0.152221 -0.523294 0.281323 0.056 Uiso 0.651(6) 1 calc R . P G 1
H21O H -0.104915 -0.586111 0.317512 0.056 Uiso 0.651(6) 1 calc R . P G 1
C216 C -0.2071(16) -0.582(2) 0.3203(14) 0.061(8) Uani 0.651(6) 1 d D U P G 1
H21P H -0.224621 -0.620305 0.294620 0.091 Uiso 0.651(6) 1 calc R . P G 1
H21Q H -0.196297 -0.605235 0.353032 0.091 Uiso 0.651(6) 1 calc R . P G 1
H21R H -0.243523 -0.542524 0.316904 0.091 Uiso 0.651(6) 1 calc R . P G 1
N181 N 0.0282(6) 0.1377(7) 0.2791(4) 0.044(3) Uani 0.674(7) 1 d D U P F 1
C181 C 0.0883(6) 0.1871(8) 0.2722(5) 0.040(3) Uani 0.674(7) 1 d D U P F 1
H18A H 0.067158 0.228582 0.248806 0.048 Uiso 0.674(7) 1 calc R . P F 1
H18B H 0.117840 0.155963 0.256975 0.048 Uiso 0.674(7) 1 calc R . P F 1
C182 C 0.1367(7) 0.2221(9) 0.3203(5) 0.044(3) Uani 0.674(7) 1 d D U P F 1
H18C H 0.151810 0.272743 0.312194 0.053 Uiso 0.674(7) 1 calc R . P F 1
H18D H 0.107679 0.230163 0.342939 0.053 Uiso 0.674(7) 1 calc R . P F 1
C183 C 0.2027(7) 0.1786(9) 0.3483(5) 0.045(4) Uani 0.674(7) 1 d D U P F 1
H18E H 0.234795 0.174678 0.327504 0.054 Uiso 0.674(7) 1 calc R . P F 1
H18F H 0.188939 0.126540 0.354803 0.054 Uiso 0.674(7) 1 calc R . P F 1
C184 C 0.2426(8) 0.2159(12) 0.3974(7) 0.044(5) Uani 0.674(7) 1 d D U P F 1
H18G H 0.284781 0.185621 0.414041 0.066 Uiso 0.674(7) 1 calc R . P F 1
H18H H 0.257358 0.267047 0.391201 0.066 Uiso 0.674(7) 1 calc R . P F 1
H18I H 0.211493 0.218900 0.418507 0.066 Uiso 0.674(7) 1 calc R . P F 1
C185 C 0.0548(8) 0.0749(9) 0.3177(5) 0.043(3) Uani 0.674(7) 1 d D U P F 1
H18J H 0.081338 0.098809 0.349526 0.051 Uiso 0.674(7) 1 calc R . P F 1
H18K H 0.012974 0.049024 0.322683 0.051 Uiso 0.674(7) 1 calc R . P F 1
C186 C 0.1024(8) 0.0152(8) 0.3051(6) 0.044(3) Uani 0.674(7) 1 d D U P F 1
H18L H 0.136169 0.040471 0.290551 0.053 Uiso 0.674(7) 1 calc R . P F 1
H18M H 0.072643 -0.019736 0.279900 0.053 Uiso 0.674(7) 1 calc R . P F 1
C187 C 0.1445(8) -0.0311(9) 0.3505(6) 0.055(4) Uani 0.674(7) 1 d D U P F 1
H18N H 0.165366 0.004283 0.378291 0.066 Uiso 0.674(7) 1 calc R . P F 1
H18O H 0.111110 -0.064717 0.360571 0.066 Uiso 0.674(7) 1 calc R . P F 1
C188 C 0.1961(16) -0.073(2) 0.3433(11) 0.087(6) Uani 0.674(7) 1 d D U P F 1
H18P H 0.220331 -0.100562 0.373803 0.130 Uiso 0.674(7) 1 calc R . P F 1
H18Q H 0.176002 -0.109253 0.316537 0.130 Uiso 0.674(7) 1 calc R . P F 1
H18R H 0.230346 -0.040141 0.334286 0.130 Uiso 0.674(7) 1 calc R . P F 1
C189 C -0.0098(9) 0.0959(9) 0.2302(4) 0.042(3) Uani 0.674(7) 1 d D U P F 1
H18S H 0.024966 0.062545 0.221466 0.050 Uiso 0.674(7) 1 calc R . P F 1
H18T H -0.047605 0.063279 0.235580 0.050 Uiso 0.674(7) 1 calc R . P F 1
C190 C -0.0415(9) 0.1469(10) 0.1885(6) 0.060(4) Uani 0.674(7) 1 d . U P F 1
H19A H -0.003437 0.172971 0.178666 0.072 Uiso 0.674(7) 1 calc R . P F 1
H19B H -0.070434 0.185939 0.198635 0.072 Uiso 0.674(7) 1 calc R . P F 1
C191 C -0.0931(12) 0.0973(12) 0.1402(6) 0.053(4) Uani 0.674(7) 1 d . U P F 1
H19C H -0.104663 0.129634 0.110266 0.064 Uiso 0.674(7) 1 calc R . P F 1
H19D H -0.066063 0.052973 0.134301 0.064 Uiso 0.674(7) 1 calc R . P F 1
C192 C -0.1558(9) 0.0723(11) 0.1472(7) 0.075(5) Uani 0.674(7) 1 d . U P F 1
H19E H -0.183366 0.043952 0.117976 0.113 Uiso 0.674(7) 1 calc R . P F 1
H19F H -0.144879 0.039233 0.176391 0.113 Uiso 0.674(7) 1 calc R . P F 1
H19G H -0.183509 0.115955 0.152336 0.113 Uiso 0.674(7) 1 calc R . P F 1
C193 C -0.0238(7) 0.1887(9) 0.2957(5) 0.044(3) Uani 0.674(7) 1 d D U P F 1
H19H H -0.001150 0.202926 0.330764 0.053 Uiso 0.674(7) 1 calc R . P F 1
H19I H -0.031209 0.235865 0.275902 0.053 Uiso 0.674(7) 1 calc R . P F 1
C194 C -0.0950(7) 0.1549(8) 0.2913(5) 0.045(3) Uani 0.674(7) 1 d D U P F 1
H19J H -0.089259 0.104656 0.307570 0.054 Uiso 0.674(7) 1 calc R . P F 1
H19K H -0.122483 0.148352 0.255955 0.054 Uiso 0.674(7) 1 calc R . P F 1
C195 C -0.1341(9) 0.2091(10) 0.3164(6) 0.045(4) Uani 0.674(7) 1 d D U P F 1
H19L H -0.108935 0.210449 0.352423 0.054 Uiso 0.674(7) 1 calc R . P F 1
H19M H -0.133016 0.260908 0.303201 0.054 Uiso 0.674(7) 1 calc R . P F 1
C196 C -0.2115(9) 0.1858(13) 0.3084(8) 0.063(6) Uani 0.674(7) 1 d D U P F 1
H19N H -0.234193 0.222038 0.325121 0.095 Uiso 0.674(7) 1 calc R . P F 1
H19O H -0.237036 0.185452 0.272854 0.095 Uiso 0.674(7) 1 calc R . P F 1
H19P H -0.212953 0.134988 0.322082 0.095 Uiso 0.674(7) 1 calc R . P F 1
N101 N 0.0152(4) 0.0862(4) -0.0648(2) 0.0335(15) Uani 1 1 d . U . . .
C101 C -0.0231(5) 0.1030(5) -0.1195(3) 0.039(2) Uani 1 1 d . U . . .
H10A H -0.054672 0.147294 -0.121331 0.046 Uiso 1 1 calc R . . . .
H10B H 0.012862 0.117416 -0.135762 0.046 Uiso 1 1 calc R . . . .
C102 C -0.0667(5) 0.0390(6) -0.1481(3) 0.043(2) Uani 1 1 d . U . . .
H10C H -0.101664 0.022161 -0.131469 0.052 Uiso 1 1 calc R . . . .
H10D H -0.035415 -0.004430 -0.149097 0.052 Uiso 1 1 calc R . . . .
C103 C -0.1056(5) 0.0648(6) -0.2005(3) 0.040(2) Uani 1 1 d . U . . .
H10E H -0.070260 0.081480 -0.216878 0.049 Uiso 1 1 calc R . . . .
H10F H -0.136013 0.108873 -0.199156 0.049 Uiso 1 1 calc R . . . .
C104 C -0.1518(5) 0.0018(6) -0.2316(3) 0.050(3) Uani 1 1 d . U . . .
H10G H -0.175735 0.020907 -0.264948 0.075 Uiso 1 1 calc R . . . .
H10H H -0.121766 -0.041525 -0.233624 0.075 Uiso 1 1 calc R . . . .
H10I H -0.187511 -0.014136 -0.215904 0.075 Uiso 1 1 calc R . . . .
C105 C -0.0364(5) 0.0633(5) -0.0369(3) 0.040(2) Uani 1 1 d . U . . .
H10J H -0.058431 0.014439 -0.050664 0.048 Uiso 1 1 calc R . . . .
H10K H -0.008742 0.054286 -0.001890 0.048 Uiso 1 1 calc R . . . .
C106 C -0.0950(5) 0.1185(6) -0.0380(3) 0.049(2) Uani 1 1 d . U . . .
H10L H -0.074200 0.167620 -0.023828 0.059 Uiso 1 1 calc R . . . .
H10M H -0.124248 0.127376 -0.072746 0.059 Uiso 1 1 calc R . . . .
C107 C -0.1410(6) 0.0880(8) -0.0089(4) 0.073(3) Uani 1 1 d . U . . .
H10N H -0.110765 0.077133 0.025249 0.087 Uiso 1 1 calc R . . . .
H10O H -0.162283 0.039556 -0.023933 0.087 Uiso 1 1 calc R . . . .
C108 C -0.2010(6) 0.1423(8) -0.0067(4) 0.085(4) Uani 1 1 d . U . . .
H10P H -0.228883 0.119033 0.012834 0.127 Uiso 1 1 calc R . . . .
H10Q H -0.180348 0.190050 0.008934 0.127 Uiso 1 1 calc R . . . .
H10R H -0.231918 0.152435 -0.040298 0.127 Uiso 1 1 calc R . . . .
C109 C 0.0664(5) 0.0226(5) -0.0617(3) 0.0368(19) Uani 1 1 d . U . . .
H10S H 0.093055 0.032302 -0.085594 0.044 Uiso 1 1 calc R . . . .
H10T H 0.039064 -0.024849 -0.071885 0.044 Uiso 1 1 calc R . . . .
C110 C 0.1194(5) 0.0106(5) -0.0109(3) 0.038(2) Uani 1 1 d . U . . .
H11A H 0.148588 0.056989 -0.001146 0.045 Uiso 1 1 calc R . . . .
H11B H 0.093074 0.002820 0.013487 0.045 Uiso 1 1 calc R . . . .
C111 C 0.1682(5) -0.0565(6) -0.0088(3) 0.051(3) Uani 1 1 d . U . . .
H11C H 0.138930 -0.103158 -0.015766 0.061 Uiso 1 1 calc R . . . .
H11D H 0.190698 -0.050760 -0.035400 0.061 Uiso 1 1 calc R . . . .
C112 C 0.2250(5) -0.0666(6) 0.0389(3) 0.046(2) Uani 1 1 d . U . . .
H11E H 0.253732 -0.111077 0.036869 0.069 Uiso 1 1 calc R . . . .
H11F H 0.255355 -0.021418 0.045897 0.069 Uiso 1 1 calc R . . . .
H11G H 0.203470 -0.073935 0.065575 0.069 Uiso 1 1 calc R . . . .
C113 C 0.0536(5) 0.1584(5) -0.0416(3) 0.0351(19) Uani 1 1 d . U . . .
H11H H 0.017890 0.199338 -0.046168 0.042 Uiso 1 1 calc R . . . .
H11I H 0.074116 0.149807 -0.005568 0.042 Uiso 1 1 calc R . . . .
C114 C 0.1123(5) 0.1861(5) -0.0613(3) 0.038(2) Uani 1 1 d . U . . .
H11J H 0.091110 0.210290 -0.094003 0.045 Uiso 1 1 calc R . . . .
H11K H 0.141101 0.142360 -0.065916 0.045 Uiso 1 1 calc R . . . .
C115 C 0.1604(5) 0.2431(5) -0.0260(3) 0.044(2) Uani 1 1 d . U . . .
H11L H 0.188771 0.270607 -0.043934 0.053 Uiso 1 1 calc R . . . .
H11M H 0.130125 0.280822 -0.015958 0.053 Uiso 1 1 calc R . . . .
C116 C 0.2100(5) 0.2084(6) 0.0197(4) 0.055(3) Uani 1 1 d . U . . .
H11N H 0.238943 0.248208 0.040428 0.082 Uiso 1 1 calc R . . . .
H11O H 0.182462 0.182168 0.038337 0.082 Uiso 1 1 calc R . . . .
H11P H 0.241194 0.171938 0.010320 0.082 Uiso 1 1 calc R . . . .
N401 N -0.0356(10) -0.3895(12) 0.3902(8) 0.040(4) Uani 0.349(6) 1 d D U P G 2
C401 C -0.0009(13) -0.3555(13) 0.4419(8) 0.036(5) Uani 0.349(6) 1 d D U P G 2
H40A H 0.032943 -0.315235 0.439492 0.043 Uiso 0.349(6) 1 calc R . P G 2
H40B H -0.038082 -0.331794 0.453936 0.043 Uiso 0.349(6) 1 calc R . P G 2
C402 C 0.0380(14) -0.4142(14) 0.4786(8) 0.040(5) Uani 0.349(6) 1 d D U P G 2
H40C H 0.066450 -0.446909 0.463402 0.048 Uiso 0.349(6) 1 calc R . P G 2
H40D H 0.003352 -0.446593 0.488240 0.048 Uiso 0.349(6) 1 calc R . P G 2
C403 C 0.0868(14) -0.3747(15) 0.5244(8) 0.036(5) Uani 0.349(6) 1 d D U P G 2
H40E H 0.060370 -0.333194 0.534454 0.043 Uiso 0.349(6) 1 calc R . P G 2
H40F H 0.127609 -0.352052 0.515973 0.043 Uiso 0.349(6) 1 calc R . P G 2
C404 C 0.1146(18) -0.4303(17) 0.5679(10) 0.053(7) Uani 0.349(6) 1 d D U P G 2
H40G H 0.145658 -0.403154 0.596530 0.080 Uiso 0.349(6) 1 calc R . P G 2
H40H H 0.074374 -0.452146 0.576709 0.080 Uiso 0.349(6) 1 calc R . P G 2
H40I H 0.141574 -0.470992 0.558239 0.080 Uiso 0.349(6) 1 calc R . P G 2
C405 C 0.0201(12) -0.4164(15) 0.3655(9) 0.038(5) Uani 0.349(6) 1 d D U P G 2
H40J H 0.044079 -0.462303 0.382883 0.046 Uiso 0.349(6) 1 calc R . P G 2
H40K H -0.004709 -0.430789 0.330732 0.046 Uiso 0.349(6) 1 calc R . P G 2
C406 C 0.0754(14) -0.3575(16) 0.3659(11) 0.033(6) Uani 0.349(6) 1 d D U P G 2
H40L H 0.101047 -0.343007 0.400480 0.040 Uiso 0.349(6) 1 calc R . P G 2
H40M H 0.052240 -0.311614 0.348037 0.040 Uiso 0.349(6) 1 calc R . P G 2
C407 C 0.1294(17) -0.3908(17) 0.3402(11) 0.043(7) Uani 0.349(6) 1 d D U P G 2
H40N H 0.153470 -0.435445 0.359087 0.051 Uiso 0.349(6) 1 calc R . P G 2
H40O H 0.102747 -0.407988 0.306378 0.051 Uiso 0.349(6) 1 calc R . P G 2
C408 C 0.184(2) -0.334(3) 0.3369(18) 0.078(12) Uani 0.349(6) 1 d D U P G 2
H40P H 0.216633 -0.357123 0.320664 0.118 Uiso 0.349(6) 1 calc R . P G 2
H40Q H 0.160902 -0.289956 0.317591 0.118 Uiso 0.349(6) 1 calc R . P G 2
H40R H 0.211628 -0.317415 0.370303 0.118 Uiso 0.349(6) 1 calc R . P G 2
C409 C -0.0801(15) -0.3268(16) 0.3573(12) 0.042(5) Uani 0.349(6) 1 d D U P G 2
H40S H -0.048499 -0.283313 0.357000 0.050 Uiso 0.349(6) 1 calc R . P G 2
H40T H -0.098349 -0.346180 0.323008 0.050 Uiso 0.349(6) 1 calc R . P G 2
C410 C -0.1422(12) -0.2986(14) 0.3731(9) 0.038(5) Uani 0.349(6) 1 d D U P G 2
H41A H -0.125120 -0.277767 0.407072 0.046 Uiso 0.349(6) 1 calc R . P G 2
H41B H -0.175280 -0.340907 0.372823 0.046 Uiso 0.349(6) 1 calc R . P G 2
C411 C -0.180(3) -0.238(2) 0.3371(14) 0.053(8) Uani 0.349(6) 1 d D U P G 2
H41C H -0.144634 -0.202770 0.330091 0.064 Uiso 0.349(6) 1 calc R . P G 2
H41D H -0.211265 -0.207588 0.351434 0.064 Uiso 0.349(6) 1 calc R . P G 2
C412 C -0.2250(16) -0.2778(19) 0.2880(11) 0.053(4) Uani 0.349(6) 1 d D U P G 2
H41E H -0.249997 -0.239454 0.263999 0.079 Uiso 0.349(6) 1 calc R . P G 2
H41F H -0.193310 -0.307090 0.274123 0.079 Uiso 0.349(6) 1 calc R . P G 2
H41G H -0.259680 -0.311889 0.295384 0.079 Uiso 0.349(6) 1 calc R . P G 2
C413 C -0.0827(14) -0.4579(14) 0.3953(10) 0.049(5) Uani 0.349(6) 1 d D U P G 2
H41H H -0.052111 -0.498180 0.415150 0.058 Uiso 0.349(6) 1 calc R . P G 2
H41I H -0.116308 -0.441403 0.413095 0.058 Uiso 0.349(6) 1 calc R . P G 2
C414 C -0.124(3) -0.490(3) 0.3448(16) 0.052(9) Uani 0.349(6) 1 d D U P G 2
H41J H -0.157542 -0.451247 0.325027 0.062 Uiso 0.349(6) 1 calc R . P G 2
H41K H -0.091840 -0.506068 0.326156 0.062 Uiso 0.349(6) 1 calc R . P G 2
C415 C -0.166(2) -0.558(2) 0.3556(12) 0.078(9) Uani 0.349(6) 1 d D U P G 2
H41L H -0.130679 -0.595844 0.373726 0.094 Uiso 0.349(6) 1 calc R . P G 2
H41M H -0.192228 -0.540373 0.378206 0.094 Uiso 0.349(6) 1 calc R . P G 2
C416 C -0.217(3) -0.596(4) 0.313(3) 0.051(12) Uani 0.349(6) 1 d D U P G 2
H41N H -0.239580 -0.638203 0.324448 0.076 Uiso 0.349(6) 1 calc R . P G 2
H41O H -0.253139 -0.559621 0.294799 0.076 Uiso 0.349(6) 1 calc R . P G 2
H41P H -0.191338 -0.615319 0.290300 0.076 Uiso 0.349(6) 1 calc R . P G 2
O103 O -0.2317(5) -0.0653(4) 0.3931(3) 0.070(2) Uani 1 1 d D U . . .
H10W H -0.250229 -0.106967 0.378300 0.106 Uiso 1 1 d DG . . . .
H10X H -0.222206 -0.075474 0.424574 0.106 Uiso 1 1 d DG . . . .
O101 O -0.1841(4) -0.1826(4) -0.2013(3) 0.070(2) Uani 1 1 d . U . . .
H10Y H -0.212750 -0.161882 -0.227695 0.105 Uiso 1 1 d DG . . . .
H H -0.193634 -0.159869 -0.176814 0.105 Uiso 1 1 d DG . . . .
O109 O -0.4487(7) -0.3376(8) -0.3628(2) 0.093(6) Uani 0.5 1 d . U P . .
H10Z H -0.433545 -0.357635 -0.333479 0.140 Uiso 0.5 1 d G . P . .
HA H -0.420843 -0.298935 -0.361678 0.140 Uiso 0.5 1 d G . P . .
O104 O -0.1424(4) -0.0261(4) 0.33066(19) 0.080(3) Uani 1 1 d G U . . .
H10 H -0.176162 -0.048366 0.339251 0.120 Uiso 1 1 d DG . . . .
HB H -0.147811 -0.041608 0.300652 0.120 Uiso 1 1 d DG . . . .
O108 O -0.2311(4) -0.0843(4) -0.04121(19) 0.089(3) Uani 1 1 d G U . . .
H0AA H -0.200514 -0.103100 -0.054547 0.134 Uiso 1 1 d DG . . . .
HC H -0.246805 -0.123508 -0.028958 0.134 Uiso 1 1 d G . . . .
O105 O -0.1991(4) -0.0731(4) -0.3535(2) 0.0449(17) Uani 1 1 d . U . . .
H1AA H -0.224767 -0.106148 -0.343891 0.067 Uiso 1 1 d G . . . .
HD H -0.178122 -0.099115 -0.371224 0.067 Uiso 1 1 d G . . . .
O106 O -0.0529(3) -0.0853(4) -0.2939(2) 0.061(2) Uani 1 1 d . U . . .
H2AA H -0.096949 -0.072307 -0.298458 0.092 Uiso 1 1 d G . . . .
HE H -0.050135 -0.113888 -0.318210 0.092 Uiso 1 1 d G . . . .
O107 O -0.4595(5) -0.3967(6) 0.3080(2) 0.126(4) Uani 1 1 d G U . . .
H3AA H -0.420931 -0.373433 0.307313 0.189 Uiso 1 1 d DG . . . .
HF H -0.450035 -0.413346 0.338145 0.189 Uiso 1 1 d DG . . . .
F2 F -0.2134(3) -0.1433(4) 0.14522(19) 0.094(2) Uani 1 1 d . U . . .
H2B H -0.189602 -0.128202 0.174827 0.140 Uiso 1 1 d DG . . . .
F1 F -0.2189(3) -0.1576(3) 0.47597(19) 0.0703(18) Uani 1 1 d DG U . . .
H1 H -0.196882 -0.160695 0.507558 0.105 Uiso 1 1 d DG . . . .


_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
N161 C161 1.526(11) . ?
N161 C165 1.500(12) . ?
N161 C169 1.520(12) . ?
N161 C173 1.571(15) . ?
N161 C373 1.57(2) . ?
C161 H16A 0.9900 . ?
C161 H16B 0.9900 . ?
C161 C162 1.491(14) . ?
C162 H16C 0.9900 . ?
C162 H16D 0.9900 . ?
C162 C163 1.511(12) . ?
C163 H16E 0.9900 . ?
C163 H16F 0.9900 . ?
C163 C164 1.523(14) . ?
C164 H16G 0.9800 . ?
C164 H16H 0.9800 . ?
C164 H16I 0.9800 . ?
C165 H16J 0.9900 . ?
C165 H16K 0.9900 . ?
C165 C166 1.487(15) . ?
C166 H16L 0.9900 . ?
C166 H16M 0.9900 . ?
C166 H16N 0.9900 . ?
C166 H16O 0.9900 . ?
C166 C167 1.46(3) . ?
C166 C367 1.76(3) . ?
C169 H16P 0.9900 . ?
C169 H16Q 0.9900 . ?
C169 C170 1.526(12) . ?
C170 H17A 0.9900 . ?
C170 H17B 0.9900 . ?
C170 C171 1.517(14) . ?
C171 H17C 0.9900 . ?
C171 H17D 0.9900 . ?
C171 C172 1.516(12) . ?
C172 H17E 0.9800 . ?
C172 H17F 0.9800 . ?
C172 H17G 0.9800 . ?
C167 H16R 0.9900 . ?
C167 H16S 0.9900 . ?
C167 C168 1.58(3) . ?
C168 H16T 0.9800 . ?
C168 H16U 0.9800 . ?
C168 H16V 0.9800 . ?
C173 H17H 0.9900 . ?
C173 H17I 0.9900 . ?
C173 C174 1.59(2) . ?
C174 H17J 0.9900 . ?
C174 H17K 0.9900 . ?
C174 C175 1.65(3) . ?
C175 H17L 0.9900 . ?
C175 H17M 0.9900 . ?
C175 C176 1.52(3) . ?
C176 H17N 0.9800 . ?
C176 H17O 0.9800 . ?
C176 H17P 0.9800 . ?
C367 H36A 0.9900 . ?
C367 H36B 0.9900 . ?
C367 C368 1.51(3) . ?
C368 H36C 0.9800 . ?
C368 H36D 0.9800 . ?
C368 H36E 0.9800 . ?
C373 H37A 0.9900 . ?
C373 H37B 0.9900 . ?
C373 C374 1.61(3) . ?
C374 H37C 0.9900 . ?
C374 H37D 0.9900 . ?
C374 C375 1.66(3) . ?
C375 H37E 0.9900 . ?
C375 H37F 0.9900 . ?
C375 C376 1.53(3) . ?
C376 H37G 0.9800 . ?
C376 H37H 0.9800 . ?
C376 H37I 0.9800 . ?
O31 C36 1.239(11) . ?
O32 C38 1.225(14) . ?
O33 C38 1.206(13) . ?
O34 C48 1.250(11) . ?
O35 C50 1.164(12) . ?
O36 C50 1.236(13) . ?
O102 H10U 0.8703 . ?
O102 H10V 0.8691 . ?
N31 C31 1.353(12) . ?
N31 C35 1.349(11) . ?
N32 H32 0.8800 . ?
N32 C36 1.320(13) . ?
N32 C37 1.467(13) . ?
N33 H33 0.8800 . ?
N33 C46 1.396(12) . ?
N33 C47 1.366(12) . ?
N34 H34 0.8800 . ?
N34 C48 1.296(11) . ?
N34 C49 1.458(10) . ?
N35 H35 0.8800 . ?
N35 C58 1.363(10) . ?
N35 C59 1.381(10) . ?
C31 C32 1.385(13) . ?
C31 C48 1.494(13) . ?
C32 H32A 0.9500 . ?
C32 C33 1.397(15) . ?
C33 H33I 0.9500 . ?
C33 C34 1.346(16) . ?
C34 H34A 0.9500 . ?
C34 C35 1.364(15) . ?
C35 C36 1.556(15) . ?
C37 H37 1.0000 . ?
C37 C38 1.601(16) . ?
C37 C39 1.552(15) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.499(14) . ?
C40 C41 1.434(13) . ?
C40 C47 1.337(13) . ?
C41 C42 1.414(13) . ?
C41 C46 1.374(13) . ?
C42 H42 0.9500 . ?
C42 C43 1.460(15) . ?
C43 H43 0.9500 . ?
C43 C44 1.357(15) . ?
C44 H44 0.9500 . ?
C44 C45 1.365(15) . ?
C45 H45 0.9500 . ?
C45 C46 1.361(14) . ?
C47 H47 0.9500 . ?
C49 H49 1.0000 . ?
C49 C50 1.537(11) . ?
C49 C51 1.551(12) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.482(10) . ?
C52 C53 1.445(11) . ?
C52 C59 1.360(11) . ?
C53 C54 1.393(11) . ?
C53 C58 1.407(11) . ?
C54 H54 0.9500 . ?
C54 C55 1.391(12) . ?
C55 H55 0.9500 . ?
C55 C56 1.374(13) . ?
C56 H56 0.9500 . ?
C56 C57 1.379(13) . ?
C57 H57 0.9500 . ?
C57 C58 1.410(12) . ?
C59 H59 0.9500 . ?
N121 C121 1.520(12) . ?
N121 C125 1.510(12) . ?
N121 C129 1.502(12) . ?
N121 C133 1.545(12) . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C121 C122 1.518(14) . ?
C122 H12C 0.9900 . ?
C122 H12D 0.9900 . ?
C122 C123 1.546(16) . ?
C123 H12E 0.9900 . ?
C123 H12F 0.9900 . ?
C123 C124 1.482(15) . ?
C124 H12G 0.9800 . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
C125 H12J 0.9900 . ?
C125 H12K 0.9900 . ?
C125 C126 1.489(13) . ?
C126 H12L 0.9900 . ?
C126 H12M 0.9900 . ?
C126 C127 1.516(14) . ?
C127 H12N 0.9900 . ?
C127 H12O 0.9900 . ?
C127 C128 1.509(13) . ?
C128 H12P 0.9800 . ?
C128 H12Q 0.9800 . ?
C128 H12R 0.9800 . ?
C129 H12S 0.9900 . ?
C129 H12T 0.9900 . ?
C129 C130 1.495(15) . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C130 H13C 0.9900 . ?
C130 H13D 0.9900 . ?
C130 C131 1.49(2) . ?
C130 C331 1.50(3) . ?
C133 H13E 0.9900 . ?
C133 H13F 0.9900 . ?
C133 C134 1.494(15) . ?
C134 H13G 0.9900 . ?
C134 H13H 0.9900 . ?
C134 C135 1.517(16) . ?
C135 H13I 0.9900 . ?
C135 H13J 0.9900 . ?
C135 H13K 0.9900 . ?
C135 H13L 0.9900 . ?
C135 C136 1.54(2) . ?
C135 C336 1.38(3) . ?
C131 H13M 0.9900 . ?
C131 H13N 0.9900 . ?
C131 C132 1.52(5) . ?
C132 H13O 0.9800 . ?
C132 H13P 0.9800 . ?
C132 H13Q 0.9800 . ?
C136 H13R 0.9800 . ?
C136 H13S 0.9800 . ?
C136 H13T 0.9800 . ?
C331 H33A 0.9900 . ?
C331 H33B 0.9900 . ?
C331 C332 1.53(6) . ?
C332 H33C 0.9800 . ?
C332 H33D 0.9800 . ?
C332 H33E 0.9800 . ?
C336 H33F 0.9800 . ?
C336 H33G 0.9800 . ?
C336 H33H 0.9800 . ?
N141 C141 1.511(10) . ?
N141 C145 1.504(10) . ?
N141 C149 1.518(11) . ?
N141 C153 1.513(10) . ?
C141 H14A 0.9900 . ?
C141 H14B 0.9900 . ?
C141 C142 1.506(12) . ?
C142 H14C 0.9900 . ?
C142 H14D 0.9900 . ?
C142 C143 1.542(12) . ?
C143 H14E 0.9900 . ?
C143 H14F 0.9900 . ?
C143 C144 1.511(13) . ?
C144 H14G 0.9800 . ?
C144 H14H 0.9800 . ?
C144 H14I 0.9800 . ?
C145 H14J 0.9900 . ?
C145 H14K 0.9900 . ?
C145 C146 1.517(12) . ?
C146 H14L 0.9900 . ?
C146 H14M 0.9900 . ?
C146 C147 1.490(13) . ?
C147 H14N 0.9900 . ?
C147 H14O 0.9900 . ?
C147 C148 1.415(18) . ?
C148 H14P 0.9800 . ?
C148 H14Q 0.9800 . ?
C148 H14R 0.9800 . ?
C149 H14S 0.9900 . ?
C149 H14T 0.9900 . ?
C149 C150 1.509(11) . ?
C150 H15A 0.9900 . ?
C150 H15B 0.9900 . ?
C150 C151 1.532(12) . ?
C151 H15C 0.9900 . ?
C151 H15D 0.9900 . ?
C151 C152 1.539(12) . ?
C152 H15E 0.9800 . ?
C152 H15F 0.9800 . ?
C152 H15G 0.9800 . ?
C153 H15H 0.9900 . ?
C153 H15I 0.9900 . ?
C153 H15J 0.9900 . ?
C153 H15K 0.9900 . ?
C153 C154 1.546(15) . ?
C153 C354 1.54(2) . ?
C154 H15L 0.9900 . ?
C154 H15M 0.9900 . ?
C154 C155 1.594(19) . ?
C155 H15N 0.9900 . ?
C155 H15O 0.9900 . ?
C155 C156 1.523(19) . ?
C156 H15P 0.9800 . ?
C156 H15Q 0.9800 . ?
C156 H15R 0.9800 . ?
C354 H35A 0.9900 . ?
C354 H35B 0.9900 . ?
C354 C355 1.57(3) . ?
C355 H35C 0.9900 . ?
C355 H35D 0.9900 . ?
C355 C356 1.52(3) . ?
C356 H35E 0.9800 . ?
C356 H35F 0.9800 . ?
C356 H35G 0.9800 . ?
O61 C66 1.249(10) . ?
O62 C68 1.244(12) . ?
O63 C68 1.268(11) . ?
O64 C78 1.241(10) . ?
O65 C80 1.272(11) . ?
O66 C80 1.231(10) . ?
N61 C61 1.328(10) . ?
N61 C65 1.359(10) . ?
N62 H62 0.8800 . ?
N62 C66 1.322(11) . ?
N62 C67 1.459(10) . ?
N63 H63 0.8800 . ?
N63 C76 1.388(11) . ?
N63 C77 1.370(10) . ?
N64 H64 0.8800 . ?
N64 C78 1.303(10) . ?
N64 C79 1.464(10) . ?
N65 H65 0.8800 . ?
N65 C88 1.360(11) . ?
N65 C89 1.384(11) . ?
C61 C62 1.399(12) . ?
C61 C78 1.510(12) . ?
C62 H62A 0.9500 . ?
C62 C63 1.374(13) . ?
C63 H63A 0.9500 . ?
C63 C64 1.410(13) . ?
C64 H64A 0.9500 . ?
C64 C65 1.367(12) . ?
C65 C66 1.493(12) . ?
C67 H67 1.0000 . ?
C67 C68 1.533(14) . ?
C67 C69 1.523(12) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.519(12) . ?
C70 C71 1.409(12) . ?
C70 C77 1.381(12) . ?
C71 C72 1.431(13) . ?
C71 C76 1.412(12) . ?
C72 H72 0.9500 . ?
C72 C73 1.385(14) . ?
C73 H73 0.9500 . ?
C73 C74 1.377(15) . ?
C74 H74 0.9500 . ?
C74 C75 1.390(15) . ?
C75 H75 0.9500 . ?
C75 C76 1.402(12) . ?
C77 H77 0.9500 . ?
C79 H79 1.0000 . ?
C79 C80 1.559(11) . ?
C79 C81 1.529(11) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.486(10) . ?
C82 C83 1.424(12) . ?
C82 C89 1.386(11) . ?
C83 C84 1.402(12) . ?
C83 C88 1.423(11) . ?
C84 H84 0.9500 . ?
C84 C85 1.392(13) . ?
C85 H85 0.9500 . ?
C85 C86 1.391(13) . ?
C86 H86 0.9500 . ?
C86 C87 1.377(13) . ?
C87 H87 0.9500 . ?
C87 C88 1.392(13) . ?
C89 H89 0.9500 . ?
O1 C6 1.254(11) . ?
O2 C8 1.265(11) . ?
O3 C8 1.232(11) . ?
O4 C18 1.248(10) . ?
O5 C20 1.204(11) . ?
O6 C20 1.238(11) . ?
N1 C1 1.337(10) . ?
N1 C5 1.327(10) . ?
N2 H2 0.8800 . ?
N2 C6 1.321(11) . ?
N2 C7 1.439(11) . ?
N3 H3 0.8800 . ?
N3 C16 1.379(11) . ?
N3 C17 1.383(11) . ?
N4 H4 0.8800 . ?
N4 C18 1.331(10) . ?
N4 C19 1.461(10) . ?
N5 H5 0.8800 . ?
N5 C28 1.361(10) . ?
N5 C29 1.378(9) . ?
C1 C2 1.390(11) . ?
C1 C18 1.503(11) . ?
C2 H2A 0.9500 . ?
C2 C3 1.364(11) . ?
C3 H3A 0.9500 . ?
C3 C4 1.366(12) . ?
C4 H4A 0.9500 . ?
C4 C5 1.393(12) . ?
C5 C6 1.523(13) . ?
C7 H7 1.0000 . ?
C7 C8 1.555(12) . ?
C7 C9 1.526(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.497(11) . ?
C10 C11 1.439(11) . ?
C10 C17 1.346(12) . ?
C11 C12 1.405(12) . ?
C11 C16 1.405(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.402(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.405(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.346(14) . ?
C15 H15 0.9500 . ?
C15 C16 1.403(12) . ?
C17 H17 0.9500 . ?
C19 H19 1.0000 . ?
C19 C20 1.561(11) . ?
C19 C21 1.538(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.509(10) . ?
C22 C23 1.440(11) . ?
C22 C29 1.369(10) . ?
C23 C24 1.410(11) . ?
C23 C28 1.410(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.359(12) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.362(12) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(11) . ?
C29 H29 0.9500 . ?
N381 C381 1.536(19) . ?
N381 C385 1.550(19) . ?
N381 C389 1.526(18) . ?
N381 C393 1.534(18) . ?
C381 H38A 0.9900 . ?
C381 H38B 0.9900 . ?
C381 C382 1.40(4) . ?
C382 H38C 0.9900 . ?
C382 H38D 0.9900 . ?
C382 C383 1.54(3) . ?
C383 H38E 0.9900 . ?
C383 H38F 0.9900 . ?
C383 C384 1.53(3) . ?
C384 H38G 0.9800 . ?
C384 H38H 0.9800 . ?
C384 H38I 0.9800 . ?
C385 H38J 0.9900 . ?
C385 H38K 0.9900 . ?
C385 C386 1.51(3) . ?
C386 H38L 0.9900 . ?
C386 H38M 0.9900 . ?
C386 C387 1.54(3) . ?
C387 H38N 0.9900 . ?
C387 H38O 0.9900 . ?
C387 C388 1.31(3) . ?
C388 H38P 0.9800 . ?
C388 H38Q 0.9800 . ?
C388 H38R 0.9800 . ?
C389 H38S 0.9900 . ?
C389 H38T 0.9900 . ?
C389 C390 1.59(3) . ?
C390 H39C 0.9900 . ?
C390 H39D 0.9900 . ?
C390 C391 1.56(5) . ?
C391 H39E 0.9900 . ?
C391 H39F 0.9900 . ?
C391 C392 1.50(5) . ?
C392 H39G 0.9800 . ?
C392 H39H 0.9800 . ?
C392 H39I 0.9800 . ?
C393 H39J 0.9900 . ?
C393 H39K 0.9900 . ?
C393 C394 1.50(2) . ?
C394 H39L 0.9900 . ?
C394 H39M 0.9900 . ?
C394 C395 1.54(2) . ?
C395 H39N 0.9900 . ?
C395 H39O 0.9900 . ?
C395 C396 1.55(3) . ?
C396 H39P 0.9800 . ?
C396 H39Q 0.9800 . ?
C396 H39R 0.9800 . ?
N201 C201 1.514(13) . ?
N201 C205 1.522(13) . ?
N201 C209 1.517(13) . ?
N201 C213 1.527(13) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C201 C202 1.521(16) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C202 C203 1.529(16) . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C203 C204 1.535(17) . ?
C204 H20G 0.9800 . ?
C204 H20H 0.9800 . ?
C204 H20I 0.9800 . ?
C205 H20J 0.9900 . ?
C205 H20K 0.9900 . ?
C205 C206 1.513(16) . ?
C206 H20L 0.9900 . ?
C206 H20M 0.9900 . ?
C206 C207 1.567(19) . ?
C207 H20N 0.9900 . ?
C207 H20O 0.9900 . ?
C207 C208 1.524(19) . ?
C208 H20P 0.9800 . ?
C208 H20Q 0.9800 . ?
C208 H20R 0.9800 . ?
C209 H20S 0.9900 . ?
C209 H20T 0.9900 . ?
C209 C210 1.501(15) . ?
C210 H21C 0.9900 . ?
C210 H21D 0.9900 . ?
C210 C211 1.51(3) . ?
C211 H21E 0.9900 . ?
C211 H21F 0.9900 . ?
C211 C212 1.573(18) . ?
C212 H21G 0.9800 . ?
C212 H21H 0.9800 . ?
C212 H21I 0.9800 . ?
C213 H21J 0.9900 . ?
C213 H21K 0.9900 . ?
C213 C214 1.52(3) . ?
C214 H21L 0.9900 . ?
C214 H21M 0.9900 . ?
C214 C215 1.52(2) . ?
C215 H21N 0.9900 . ?
C215 H21O 0.9900 . ?
C215 C216 1.48(3) . ?
C216 H21P 0.9800 . ?
C216 H21Q 0.9800 . ?
C216 H21R 0.9800 . ?
N181 C181 1.531(13) . ?
N181 C185 1.533(14) . ?
N181 C189 1.547(14) . ?
N181 C193 1.541(14) . ?
C181 H18A 0.9900 . ?
C181 H18B 0.9900 . ?
C181 C182 1.536(19) . ?
C182 H18C 0.9900 . ?
C182 H18D 0.9900 . ?
C182 C183 1.514(18) . ?
C183 H18E 0.9900 . ?
C183 H18F 0.9900 . ?
C183 C184 1.523(18) . ?
C184 H18G 0.9800 . ?
C184 H18H 0.9800 . ?
C184 H18I 0.9800 . ?
C185 H18J 0.9900 . ?
C185 H18K 0.9900 . ?
C185 C186 1.522(19) . ?
C186 H18L 0.9900 . ?
C186 H18M 0.9900 . ?
C186 C187 1.537(19) . ?
C187 H18N 0.9900 . ?
C187 H18O 0.9900 . ?
C187 C188 1.32(2) . ?
C188 H18P 0.9800 . ?
C188 H18Q 0.9800 . ?
C188 H18R 0.9800 . ?
C189 H18S 0.9900 . ?
C189 H18T 0.9900 . ?
C189 C190 1.47(2) . ?
C190 H19A 0.9900 . ?
C190 H19B 0.9900 . ?
C190 C191 1.68(3) . ?
C191 H19C 0.9900 . ?
C191 H19D 0.9900 . ?
C191 C192 1.38(2) . ?
C192 H19E 0.9800 . ?
C192 H19F 0.9800 . ?
C192 H19G 0.9800 . ?
C193 H19H 0.9900 . ?
C193 H19I 0.9900 . ?
C193 C194 1.495(17) . ?
C194 H19J 0.9900 . ?
C194 H19K 0.9900 . ?
C194 C195 1.533(18) . ?
C195 H19L 0.9900 . ?
C195 H19M 0.9900 . ?
C195 C196 1.53(2) . ?
C196 H19N 0.9800 . ?
C196 H19O 0.9800 . ?
C196 H19P 0.9800 . ?
N101 C101 1.532(10) . ?
N101 C105 1.520(10) . ?
N101 C109 1.495(11) . ?
N101 C113 1.524(11) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C101 C102 1.500(12) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C102 C103 1.521(12) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C103 C104 1.534(13) . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C105 H10J 0.9900 . ?
C105 H10K 0.9900 . ?
C105 C106 1.505(13) . ?
C106 H10L 0.9900 . ?
C106 H10M 0.9900 . ?
C106 C107 1.498(13) . ?
C107 H10N 0.9900 . ?
C107 H10O 0.9900 . ?
C107 C108 1.539(15) . ?
C108 H10P 0.9800 . ?
C108 H10Q 0.9800 . ?
C108 H10R 0.9800 . ?
C109 H10S 0.9900 . ?
C109 H10T 0.9900 . ?
C109 C110 1.516(11) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C110 C111 1.515(13) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C111 C112 1.482(12) . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C113 H11H 0.9900 . ?
C113 H11I 0.9900 . ?
C113 C114 1.509(11) . ?
C114 H11J 0.9900 . ?
C114 H11K 0.9900 . ?
C114 C115 1.529(12) . ?
C115 H11L 0.9900 . ?
C115 H11M 0.9900 . ?
C115 C116 1.498(13) . ?
C116 H11N 0.9800 . ?
C116 H11O 0.9800 . ?
C116 H11P 0.9800 . ?
N401 C401 1.54(2) . ?
N401 C405 1.545(19) . ?
N401 C409 1.54(2) . ?
N401 C413 1.56(2) . ?
C401 H40A 0.9900 . ?
C401 H40B 0.9900 . ?
C401 C402 1.50(2) . ?
C402 H40C 0.9900 . ?
C402 H40D 0.9900 . ?
C402 C403 1.53(2) . ?
C403 H40E 0.9900 . ?
C403 H40F 0.9900 . ?
C403 C404 1.54(2) . ?
C404 H40G 0.9800 . ?
C404 H40H 0.9800 . ?
C404 H40I 0.9800 . ?
C405 H40J 0.9900 . ?
C405 H40K 0.9900 . ?
C405 C406 1.50(2) . ?
C406 H40L 0.9900 . ?
C406 H40M 0.9900 . ?
C406 C407 1.57(2) . ?
C407 H40N 0.9900 . ?
C407 H40O 0.9900 . ?
C407 C408 1.50(3) . ?
C408 H40P 0.9800 . ?
C408 H40Q 0.9800 . ?
C408 H40R 0.9800 . ?
C409 H40S 0.9900 . ?
C409 H40T 0.9900 . ?
C409 C410 1.51(2) . ?
C410 H41A 0.9900 . ?
C410 H41B 0.9900 . ?
C410 C411 1.51(3) . ?
C411 H41C 0.9900 . ?
C411 H41D 0.9900 . ?
C411 C412 1.58(3) . ?
C412 H41E 0.9800 . ?
C412 H41F 0.9800 . ?
C412 H41G 0.9800 . ?
C413 H41H 0.9900 . ?
C413 H41I 0.9900 . ?
C413 C414 1.53(3) . ?
C414 H41J 0.9900 . ?
C414 H41K 0.9900 . ?
C414 C415 1.53(3) . ?
C415 H41L 0.9900 . ?
C415 H41M 0.9900 . ?
C415 C416 1.49(3) . ?
C416 H41N 0.9800 . ?
C416 H41O 0.9800 . ?
C416 H41P 0.9800 . ?
O103 H10W 0.8694 . ?
O103 H10X 0.8714 . ?
O101 H10Y 0.8695 . ?
O101 H 0.8697 . ?
O109 H10Z 0.8690 . ?
O109 HA 0.8702 . ?
O104 H10 0.8694 . ?
O104 HB 0.8683 . ?
O108 H0AA 0.8686 . ?
O108 HC 0.8706 . ?
O105 H1AA 0.8693 . ?
O105 HD 0.8704 . ?
O106 H2AA 0.8692 . ?
O106 HE 0.8697 . ?
O107 H3AA 0.8704 . ?
O107 HF 0.8690 . ?
F2 H2B 0.8697 . ?
F1 H1 0.8700 . ?

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
C161 N161 C173 109.7(11) . . ?
C161 N161 C373 115.2(18) . . ?
C165 N161 C161 110.9(8) . . ?
C165 N161 C169 110.8(7) . . ?
C165 N161 C173 113.0(9) . . ?
C165 N161 C373 93.7(15) . . ?
C169 N161 C161 106.2(7) . . ?
C169 N161 C173 105.9(11) . . ?
C169 N161 C373 119.6(18) . . ?
N161 C161 H16A 108.2 . . ?
N161 C161 H16B 108.2 . . ?
H16A C161 H16B 107.3 . . ?
C162 C161 N161 116.4(9) . . ?
C162 C161 H16A 108.2 . . ?
C162 C161 H16B 108.2 . . ?
C161 C162 H16C 109.3 . . ?
C161 C162 H16D 109.3 . . ?
C161 C162 C163 111.7(9) . . ?
H16C C162 H16D 107.9 . . ?
C163 C162 H16C 109.3 . . ?
C163 C162 H16D 109.3 . . ?
C162 C163 H16E 109.1 . . ?
C162 C163 H16F 109.1 . . ?
C162 C163 C164 112.4(9) . . ?
H16E C163 H16F 107.9 . . ?
C164 C163 H16E 109.1 . . ?
C164 C163 H16F 109.1 . . ?
C163 C164 H16G 109.5 . . ?
C163 C164 H16H 109.5 . . ?
C163 C164 H16I 109.5 . . ?
H16G C164 H16H 109.5 . . ?
H16G C164 H16I 109.5 . . ?
H16H C164 H16I 109.5 . . ?
N161 C165 H16J 108.2 . . ?
N161 C165 H16K 108.2 . . ?
H16J C165 H16K 107.4 . . ?
C166 C165 N161 116.2(9) . . ?
C166 C165 H16J 108.2 . . ?
C166 C165 H16K 108.2 . . ?
C165 C166 H16L 105.3 . . ?
C165 C166 H16M 105.3 . . ?
C165 C166 H16N 111.8 . . ?
C165 C166 H16O 111.8 . . ?
C165 C166 C367 100.0(12) . . ?
H16L C166 H16M 106.0 . . ?
H16N C166 H16O 109.5 . . ?
C167 C166 C165 128.0(19) . . ?
C167 C166 H16L 105.3 . . ?
C167 C166 H16M 105.3 . . ?
C367 C166 H16N 111.8 . . ?
C367 C166 H16O 111.8 . . ?
N161 C169 H16P 108.4 . . ?
N161 C169 H16Q 108.4 . . ?
N161 C169 C170 115.4(8) . . ?
H16P C169 H16Q 107.5 . . ?
C170 C169 H16P 108.4 . . ?
C170 C169 H16Q 108.4 . . ?
C169 C170 H17A 109.8 . . ?
C169 C170 H17B 109.8 . . ?
H17A C170 H17B 108.2 . . ?
C171 C170 C169 109.4(9) . . ?
C171 C170 H17A 109.8 . . ?
C171 C170 H17B 109.8 . . ?
C170 C171 H17C 109.1 . . ?
C170 C171 H17D 109.1 . . ?
H17C C171 H17D 107.8 . . ?
C172 C171 C170 112.5(9) . . ?
C172 C171 H17C 109.1 . . ?
C172 C171 H17D 109.1 . . ?
C171 C172 H17E 109.5 . . ?
C171 C172 H17F 109.5 . . ?
C171 C172 H17G 109.5 . . ?
H17E C172 H17F 109.5 . . ?
H17E C172 H17G 109.5 . . ?
H17F C172 H17G 109.5 . . ?
C166 C167 H16R 110.0 . . ?
C166 C167 H16S 110.0 . . ?
C166 C167 C168 109(2) . . ?
H16R C167 H16S 108.4 . . ?
C168 C167 H16R 110.0 . . ?
C168 C167 H16S 110.0 . . ?
C167 C168 H16T 109.5 . . ?
C167 C168 H16U 109.5 . . ?
C167 C168 H16V 109.5 . . ?
H16T C168 H16U 109.5 . . ?
H16T C168 H16V 109.5 . . ?
H16U C168 H16V 109.5 . . ?
N161 C173 H17H 108.5 . . ?
N161 C173 H17I 108.5 . . ?
N161 C173 C174 115.3(13) . . ?
H17H C173 H17I 107.5 . . ?
C174 C173 H17H 108.5 . . ?
C174 C173 H17I 108.5 . . ?
C173 C174 H17J 111.9 . . ?
C173 C174 H17K 111.9 . . ?
C173 C174 C175 99.6(18) . . ?
H17J C174 H17K 109.6 . . ?
C175 C174 H17J 111.9 . . ?
C175 C174 H17K 111.9 . . ?
C174 C175 H17L 108.3 . . ?
C174 C175 H17M 108.3 . . ?
H17L C175 H17M 107.4 . . ?
C176 C175 C174 116(2) . . ?
C176 C175 H17L 108.3 . . ?
C176 C175 H17M 108.3 . . ?
C175 C176 H17N 109.5 . . ?
C175 C176 H17O 109.5 . . ?
C175 C176 H17P 109.5 . . ?
H17N C176 H17O 109.5 . . ?
H17N C176 H17P 109.5 . . ?
H17O C176 H17P 109.5 . . ?
C166 C367 H36A 110.3 . . ?
C166 C367 H36B 110.3 . . ?
H36A C367 H36B 108.6 . . ?
C368 C367 C166 107(2) . . ?
C368 C367 H36A 110.3 . . ?
C368 C367 H36B 110.3 . . ?
C367 C368 H36C 109.5 . . ?
C367 C368 H36D 109.5 . . ?
C367 C368 H36E 109.5 . . ?
H36C C368 H36D 109.5 . . ?
H36C C368 H36E 109.5 . . ?
H36D C368 H36E 109.5 . . ?
N161 C373 H37A 111.5 . . ?
N161 C373 H37B 111.5 . . ?
N161 C373 C374 101(2) . . ?
H37A C373 H37B 109.3 . . ?
C374 C373 H37A 111.5 . . ?
C374 C373 H37B 111.5 . . ?
C373 C374 H37C 106.3 . . ?
C373 C374 H37D 106.3 . . ?
C373 C374 C375 124(4) . . ?
H37C C374 H37D 106.4 . . ?
C375 C374 H37C 106.3 . . ?
C375 C374 H37D 106.3 . . ?
C374 C375 H37E 113.4 . . ?
C374 C375 H37F 113.4 . . ?
H37E C375 H37F 110.7 . . ?
C376 C375 C374 91(2) . . ?
C376 C375 H37E 113.4 . . ?
C376 C375 H37F 113.4 . . ?
C375 C376 H37G 109.5 . . ?
C375 C376 H37H 109.5 . . ?
C375 C376 H37I 109.5 . . ?
H37G C376 H37H 109.5 . . ?
H37G C376 H37I 109.5 . . ?
H37H C376 H37I 109.5 . . ?
H10U O102 H10V 104.6 . . ?
C35 N31 C31 116.8(8) . . ?
C36 N32 H32 118.8 . . ?
C36 N32 C37 122.4(9) . . ?
C37 N32 H32 118.8 . . ?
C46 N33 H33 126.4 . . ?
C47 N33 H33 126.4 . . ?
C47 N33 C46 107.2(8) . . ?
C48 N34 H34 118.6 . . ?
C48 N34 C49 122.7(8) . . ?
C49 N34 H34 118.6 . . ?
C58 N35 H35 125.6 . . ?
C58 N35 C59 108.8(6) . . ?
C59 N35 H35 125.6 . . ?
N31 C31 C32 122.2(9) . . ?
N31 C31 C48 117.3(8) . . ?
C32 C31 C48 120.5(10) . . ?
C31 C32 H32A 120.3 . . ?
C31 C32 C33 119.4(11) . . ?
C33 C32 H32A 120.3 . . ?
C32 C33 H33I 121.3 . . ?
C34 C33 C32 117.4(11) . . ?
C34 C33 H33I 121.3 . . ?
C33 C34 H34A 119.3 . . ?
C33 C34 C35 121.4(11) . . ?
C35 C34 H34A 119.3 . . ?
N31 C35 C34 122.7(11) . . ?
N31 C35 C36 115.0(9) . . ?
C34 C35 C36 122.2(9) . . ?
O31 C36 N32 125.9(11) . . ?
O31 C36 C35 117.2(11) . . ?
N32 C36 C35 116.5(8) . . ?
N32 C37 H37 109.8 . . ?
N32 C37 C38 108.7(9) . . ?
N32 C37 C39 110.4(8) . . ?
C38 C37 H37 109.8 . . ?
C39 C37 H37 109.8 . . ?
C39 C37 C38 108.2(10) . . ?
O32 C38 C37 114.8(9) . . ?
O33 C38 O32 126.3(13) . . ?
O33 C38 C37 117.8(12) . . ?
C37 C39 H39A 107.7 . . ?
C37 C39 H39B 107.7 . . ?
H39A C39 H39B 107.1 . . ?
C40 C39 C37 118.4(10) . . ?
C40 C39 H39A 107.7 . . ?
C40 C39 H39B 107.7 . . ?
C41 C40 C39 129.0(9) . . ?
C47 C40 C39 122.8(10) . . ?
C47 C40 C41 106.7(9) . . ?
C42 C41 C40 130.9(9) . . ?
C46 C41 C40 107.1(9) . . ?
C46 C41 C42 122.0(10) . . ?
C41 C42 H42 122.4 . . ?
C41 C42 C43 115.3(9) . . ?
C43 C42 H42 122.4 . . ?
C42 C43 H43 120.5 . . ?
C44 C43 C42 118.9(11) . . ?
C44 C43 H43 120.5 . . ?
C43 C44 H44 117.9 . . ?
C43 C44 C45 124.1(12) . . ?
C45 C44 H44 117.9 . . ?
C44 C45 H45 120.9 . . ?
C46 C45 C44 118.2(11) . . ?
C46 C45 H45 120.9 . . ?
C41 C46 N33 108.0(9) . . ?
C45 C46 N33 130.7(10) . . ?
C45 C46 C41 121.3(10) . . ?
N33 C47 H47 124.5 . . ?
C40 C47 N33 111.0(10) . . ?
C40 C47 H47 124.5 . . ?
O34 C48 N34 123.6(9) . . ?
O34 C48 C31 119.0(9) . . ?
N34 C48 C31 117.4(9) . . ?
N34 C49 H49 107.8 . . ?
N34 C49 C50 111.8(7) . . ?
N34 C49 C51 109.9(6) . . ?
C50 C49 H49 107.8 . . ?
C50 C49 C51 111.7(7) . . ?
C51 C49 H49 107.8 . . ?
O35 C50 O36 123.6(10) . . ?
O35 C50 C49 121.6(10) . . ?
O36 C50 C49 114.8(10) . . ?
C49 C51 H51A 109.3 . . ?
C49 C51 H51B 109.3 . . ?
H51A C51 H51B 107.9 . . ?
C52 C51 C49 111.8(7) . . ?
C52 C51 H51A 109.3 . . ?
C52 C51 H51B 109.3 . . ?
C53 C52 C51 126.5(7) . . ?
C59 C52 C51 127.2(8) . . ?
C59 C52 C53 106.2(7) . . ?
C54 C53 C52 134.0(7) . . ?
C54 C53 C58 119.2(8) . . ?
C58 C53 C52 106.8(7) . . ?
C53 C54 H54 121.0 . . ?
C55 C54 C53 118.0(8) . . ?
C55 C54 H54 121.0 . . ?
C54 C55 H55 118.4 . . ?
C56 C55 C54 123.1(9) . . ?
C56 C55 H55 118.4 . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 120.1(9) . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 121.0 . . ?
C56 C57 C58 118.0(8) . . ?
C58 C57 H57 121.0 . . ?
N35 C58 C53 108.0(7) . . ?
N35 C58 C57 130.4(7) . . ?
C53 C58 C57 121.6(8) . . ?
N35 C59 H59 124.9 . . ?
C52 C59 N35 110.2(8) . . ?
C52 C59 H59 124.9 . . ?
C121 N121 C133 109.5(8) . . ?
C125 N121 C121 111.5(7) . . ?
C125 N121 C133 104.8(7) . . ?
C129 N121 C121 106.1(7) . . ?
C129 N121 C125 112.2(8) . . ?
C129 N121 C133 112.9(8) . . ?
N121 C121 H12A 108.4 . . ?
N121 C121 H12B 108.4 . . ?
H12A C121 H12B 107.4 . . ?
C122 C121 N121 115.7(9) . . ?
C122 C121 H12A 108.4 . . ?
C122 C121 H12B 108.4 . . ?
C121 C122 H12C 109.2 . . ?
C121 C122 H12D 109.2 . . ?
C121 C122 C123 111.9(10) . . ?
H12C C122 H12D 107.9 . . ?
C123 C122 H12C 109.2 . . ?
C123 C122 H12D 109.2 . . ?
C122 C123 H12E 109.2 . . ?
C122 C123 H12F 109.2 . . ?
H12E C123 H12F 107.9 . . ?
C124 C123 C122 112.1(10) . . ?
C124 C123 H12E 109.2 . . ?
C124 C123 H12F 109.2 . . ?
C123 C124 H12G 109.5 . . ?
C123 C124 H12H 109.5 . . ?
C123 C124 H12I 109.5 . . ?
H12G C124 H12H 109.5 . . ?
H12G C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
N121 C125 H12J 108.1 . . ?
N121 C125 H12K 108.1 . . ?
H12J C125 H12K 107.3 . . ?
C126 C125 N121 116.9(8) . . ?
C126 C125 H12J 108.1 . . ?
C126 C125 H12K 108.1 . . ?
C125 C126 H12L 109.5 . . ?
C125 C126 H12M 109.5 . . ?
C125 C126 C127 110.9(9) . . ?
H12L C126 H12M 108.0 . . ?
C127 C126 H12L 109.5 . . ?
C127 C126 H12M 109.5 . . ?
C126 C127 H12N 108.5 . . ?
C126 C127 H12O 108.5 . . ?
H12N C127 H12O 107.5 . . ?
C128 C127 C126 115.2(9) . . ?
C128 C127 H12N 108.5 . . ?
C128 C127 H12O 108.5 . . ?
C127 C128 H12P 109.5 . . ?
C127 C128 H12Q 109.5 . . ?
C127 C128 H12R 109.5 . . ?
H12P C128 H12Q 109.5 . . ?
H12P C128 H12R 109.5 . . ?
H12Q C128 H12R 109.5 . . ?
N121 C129 H12S 108.3 . . ?
N121 C129 H12T 108.3 . . ?
H12S C129 H12T 107.4 . . ?
C130 C129 N121 116.1(9) . . ?
C130 C129 H12S 108.3 . . ?
C130 C129 H12T 108.3 . . ?
C129 C130 H13A 109.4 . . ?
C129 C130 H13B 109.4 . . ?
C129 C130 H13C 107.3 . . ?
C129 C130 H13D 107.3 . . ?
C129 C130 C331 120(5) . . ?
H13A C130 H13B 108.0 . . ?
H13C C130 H13D 106.9 . . ?
C131 C130 C129 111.0(17) . . ?
C131 C130 H13A 109.4 . . ?
C131 C130 H13B 109.4 . . ?
C331 C130 H13C 107.3 . . ?
C331 C130 H13D 107.3 . . ?
N121 C133 H13E 108.5 . . ?
N121 C133 H13F 108.5 . . ?
H13E C133 H13F 107.5 . . ?
C134 C133 N121 114.9(9) . . ?
C134 C133 H13E 108.5 . . ?
C134 C133 H13F 108.5 . . ?
C133 C134 H13G 109.8 . . ?
C133 C134 H13H 109.8 . . ?
C133 C134 C135 109.4(11) . . ?
H13G C134 H13H 108.2 . . ?
C135 C134 H13G 109.8 . . ?
C135 C134 H13H 109.8 . . ?
C134 C135 H13I 112.3 . . ?
C134 C135 H13J 112.3 . . ?
C134 C135 H13K 106.7 . . ?
C134 C135 H13L 106.7 . . ?
C134 C135 C136 97.2(13) . . ?
H13I C135 H13J 109.9 . . ?
H13K C135 H13L 106.6 . . ?
C136 C135 H13I 112.3 . . ?
C136 C135 H13J 112.3 . . ?
C336 C135 C134 122.7(18) . . ?
C336 C135 H13K 106.7 . . ?
C336 C135 H13L 106.7 . . ?
C130 C131 H13M 109.0 . . ?
C130 C131 H13N 109.0 . . ?
C130 C131 C132 113(3) . . ?
H13M C131 H13N 107.8 . . ?
C132 C131 H13M 109.0 . . ?
C132 C131 H13N 109.0 . . ?
C131 C132 H13O 109.5 . . ?
C131 C132 H13P 109.5 . . ?
C131 C132 H13Q 109.5 . . ?
H13O C132 H13P 109.5 . . ?
H13O C132 H13Q 109.5 . . ?
H13P C132 H13Q 109.5 . . ?
C135 C136 H13R 109.5 . . ?
C135 C136 H13S 109.5 . . ?
C135 C136 H13T 109.5 . . ?
H13R C136 H13S 109.5 . . ?
H13R C136 H13T 109.5 . . ?
H13S C136 H13T 109.5 . . ?
C130 C331 H33A 105.3 . . ?
C130 C331 H33B 105.3 . . ?
C130 C331 C332 128(7) . . ?
H33A C331 H33B 106.0 . . ?
C332 C331 H33A 105.3 . . ?
C332 C331 H33B 105.3 . . ?
C331 C332 H33C 109.5 . . ?
C331 C332 H33D 109.5 . . ?
C331 C332 H33E 109.5 . . ?
H33C C332 H33D 109.5 . . ?
H33C C332 H33E 109.5 . . ?
H33D C332 H33E 109.5 . . ?
C135 C336 H33F 109.5 . . ?
C135 C336 H33G 109.5 . . ?
C135 C336 H33H 109.5 . . ?
H33F C336 H33G 109.5 . . ?
H33F C336 H33H 109.5 . . ?
H33G C336 H33H 109.5 . . ?
C141 N141 C149 105.7(6) . . ?
C141 N141 C153 111.5(6) . . ?
C145 N141 C141 110.5(7) . . ?
C145 N141 C149 111.4(6) . . ?
C145 N141 C153 107.2(7) . . ?
C153 N141 C149 110.5(7) . . ?
N141 C141 H14A 108.4 . . ?
N141 C141 H14B 108.4 . . ?
H14A C141 H14B 107.4 . . ?
C142 C141 N141 115.7(7) . . ?
C142 C141 H14A 108.4 . . ?
C142 C141 H14B 108.4 . . ?
C141 C142 H14C 109.5 . . ?
C141 C142 H14D 109.5 . . ?
C141 C142 C143 110.6(8) . . ?
H14C C142 H14D 108.1 . . ?
C143 C142 H14C 109.5 . . ?
C143 C142 H14D 109.5 . . ?
C142 C143 H14E 108.9 . . ?
C142 C143 H14F 108.9 . . ?
H14E C143 H14F 107.7 . . ?
C144 C143 C142 113.3(8) . . ?
C144 C143 H14E 108.9 . . ?
C144 C143 H14F 108.9 . . ?
C143 C144 H14G 109.5 . . ?
C143 C144 H14H 109.5 . . ?
C143 C144 H14I 109.5 . . ?
H14G C144 H14H 109.5 . . ?
H14G C144 H14I 109.5 . . ?
H14H C144 H14I 109.5 . . ?
N141 C145 H14J 108.4 . . ?
N141 C145 H14K 108.4 . . ?
N141 C145 C146 115.6(7) . . ?
H14J C145 H14K 107.4 . . ?
C146 C145 H14J 108.4 . . ?
C146 C145 H14K 108.4 . . ?
C145 C146 H14L 109.0 . . ?
C145 C146 H14M 109.0 . . ?
H14L C146 H14M 107.8 . . ?
C147 C146 C145 113.1(9) . . ?
C147 C146 H14L 109.0 . . ?
C147 C146 H14M 109.0 . . ?
C146 C147 H14N 108.2 . . ?
C146 C147 H14O 108.2 . . ?
H14N C147 H14O 107.4 . . ?
C148 C147 C146 116.3(11) . . ?
C148 C147 H14N 108.2 . . ?
C148 C147 H14O 108.2 . . ?
C147 C148 H14P 109.5 . . ?
C147 C148 H14Q 109.5 . . ?
C147 C148 H14R 109.5 . . ?
H14P C148 H14Q 109.5 . . ?
H14P C148 H14R 109.5 . . ?
H14Q C148 H14R 109.5 . . ?
N141 C149 H14S 108.2 . . ?
N141 C149 H14T 108.2 . . ?
H14S C149 H14T 107.4 . . ?
C150 C149 N141 116.3(7) . . ?
C150 C149 H14S 108.2 . . ?
C150 C149 H14T 108.2 . . ?
C149 C150 H15A 109.6 . . ?
C149 C150 H15B 109.6 . . ?
C149 C150 C151 110.2(7) . . ?
H15A C150 H15B 108.1 . . ?
C151 C150 H15A 109.6 . . ?
C151 C150 H15B 109.6 . . ?
C150 C151 H15C 109.4 . . ?
C150 C151 H15D 109.4 . . ?
C150 C151 C152 111.3(7) . . ?
H15C C151 H15D 108.0 . . ?
C152 C151 H15C 109.4 . . ?
C152 C151 H15D 109.4 . . ?
C151 C152 H15E 109.5 . . ?
C151 C152 H15F 109.5 . . ?
C151 C152 H15G 109.5 . . ?
H15E C152 H15F 109.5 . . ?
H15E C152 H15G 109.5 . . ?
H15F C152 H15G 109.5 . . ?
N141 C153 H15H 108.4 . . ?
N141 C153 H15I 108.4 . . ?
N141 C153 H15J 108.0 . . ?
N141 C153 H15K 108.0 . . ?
N141 C153 C154 115.5(9) . . ?
N141 C153 C354 117.1(15) . . ?
H15H C153 H15I 107.5 . . ?
H15J C153 H15K 107.3 . . ?
C154 C153 H15H 108.4 . . ?
C154 C153 H15I 108.4 . . ?
C354 C153 H15J 108.0 . . ?
C354 C153 H15K 108.0 . . ?
C153 C154 H15L 111.0 . . ?
C153 C154 H15M 111.0 . . ?
C153 C154 C155 103.7(13) . . ?
H15L C154 H15M 109.0 . . ?
C155 C154 H15L 111.0 . . ?
C155 C154 H15M 111.0 . . ?
C154 C155 H15N 108.9 . . ?
C154 C155 H15O 108.9 . . ?
H15N C155 H15O 107.7 . . ?
C156 C155 C154 113.6(15) . . ?
C156 C155 H15N 108.9 . . ?
C156 C155 H15O 108.9 . . ?
C155 C156 H15P 109.5 . . ?
C155 C156 H15Q 109.5 . . ?
C155 C156 H15R 109.5 . . ?
H15P C156 H15Q 109.5 . . ?
H15P C156 H15R 109.5 . . ?
H15Q C156 H15R 109.5 . . ?
C153 C354 H35A 110.2 . . ?
C153 C354 H35B 110.2 . . ?
C153 C354 C355 108(2) . . ?
H35A C354 H35B 108.5 . . ?
C355 C354 H35A 110.2 . . ?
C355 C354 H35B 110.2 . . ?
C354 C355 H35C 108.7 . . ?
C354 C355 H35D 108.7 . . ?
H35C C355 H35D 107.6 . . ?
C356 C355 C354 114(3) . . ?
C356 C355 H35C 108.7 . . ?
C356 C355 H35D 108.7 . . ?
C355 C356 H35E 109.5 . . ?
C355 C356 H35F 109.5 . . ?
C355 C356 H35G 109.5 . . ?
H35E C356 H35F 109.5 . . ?
H35E C356 H35G 109.5 . . ?
H35F C356 H35G 109.5 . . ?
C61 N61 C65 117.9(7) . . ?
C66 N62 H62 119.6 . . ?
C66 N62 C67 120.8(7) . . ?
C67 N62 H62 119.6 . . ?
C76 N63 H63 126.0 . . ?
C77 N63 H63 126.0 . . ?
C77 N63 C76 108.1(7) . . ?
C78 N64 H64 118.4 . . ?
C78 N64 C79 123.2(7) . . ?
C79 N64 H64 118.4 . . ?
C88 N65 H65 125.2 . . ?
C88 N65 C89 109.5(7) . . ?
C89 N65 H65 125.2 . . ?
N61 C61 C62 121.8(8) . . ?
N61 C61 C78 118.6(8) . . ?
C62 C61 C78 119.6(8) . . ?
C61 C62 H62A 119.7 . . ?
C63 C62 C61 120.7(9) . . ?
C63 C62 H62A 119.7 . . ?
C62 C63 H63A 121.5 . . ?
C62 C63 C64 117.1(10) . . ?
C64 C63 H63A 121.5 . . ?
C63 C64 H64A 120.4 . . ?
C65 C64 C63 119.2(9) . . ?
C65 C64 H64A 120.4 . . ?
N61 C65 C64 123.2(8) . . ?
N61 C65 C66 116.7(8) . . ?
C64 C65 C66 120.1(8) . . ?
O61 C66 N62 123.8(8) . . ?
O61 C66 C65 119.2(8) . . ?
N62 C66 C65 117.0(7) . . ?
N62 C67 H67 105.5 . . ?
N62 C67 C68 111.9(8) . . ?
N62 C67 C69 113.5(7) . . ?
C68 C67 H67 105.5 . . ?
C69 C67 H67 105.5 . . ?
C69 C67 C68 113.9(8) . . ?
O62 C68 O63 128.2(11) . . ?
O62 C68 C67 120.2(9) . . ?
O63 C68 C67 111.5(10) . . ?
C67 C69 H69A 108.2 . . ?
C67 C69 H69B 108.2 . . ?
H69A C69 H69B 107.3 . . ?
C70 C69 C67 116.5(8) . . ?
C70 C69 H69A 108.2 . . ?
C70 C69 H69B 108.2 . . ?
C71 C70 C69 125.0(9) . . ?
C77 C70 C69 128.7(9) . . ?
C77 C70 C71 106.1(8) . . ?
C70 C71 C72 135.3(9) . . ?
C70 C71 C76 108.1(9) . . ?
C76 C71 C72 116.3(9) . . ?
C71 C72 H72 120.3 . . ?
C73 C72 C71 119.5(10) . . ?
C73 C72 H72 120.3 . . ?
C72 C73 H73 118.9 . . ?
C74 C73 C72 122.1(11) . . ?
C74 C73 H73 118.9 . . ?
C73 C74 H74 119.5 . . ?
C73 C74 C75 121.1(10) . . ?
C75 C74 H74 119.5 . . ?
C74 C75 H75 121.5 . . ?
C74 C75 C76 117.1(10) . . ?
C76 C75 H75 121.5 . . ?
N63 C76 C71 107.2(8) . . ?
N63 C76 C75 128.9(9) . . ?
C75 C76 C71 123.9(10) . . ?
N63 C77 C70 110.5(8) . . ?
N63 C77 H77 124.7 . . ?
C70 C77 H77 124.7 . . ?
O64 C78 N64 125.8(8) . . ?
O64 C78 C61 119.6(8) . . ?
N64 C78 C61 114.7(7) . . ?
N64 C79 H79 109.2 . . ?
N64 C79 C80 110.2(6) . . ?
N64 C79 C81 110.7(6) . . ?
C80 C79 H79 109.2 . . ?
C81 C79 H79 109.2 . . ?
C81 C79 C80 108.4(7) . . ?
O65 C80 C79 116.5(7) . . ?
O66 C80 O65 128.6(8) . . ?
O66 C80 C79 114.7(8) . . ?
C79 C81 H81A 108.6 . . ?
C79 C81 H81B 108.6 . . ?
H81A C81 H81B 107.6 . . ?
C82 C81 C79 114.5(7) . . ?
C82 C81 H81A 108.6 . . ?
C82 C81 H81B 108.6 . . ?
C83 C82 C81 127.8(7) . . ?
C89 C82 C81 126.6(8) . . ?
C89 C82 C83 105.6(7) . . ?
C84 C83 C82 133.6(7) . . ?
C84 C83 C88 118.2(8) . . ?
C88 C83 C82 108.2(8) . . ?
C83 C84 H84 120.4 . . ?
C85 C84 C83 119.2(8) . . ?
C85 C84 H84 120.4 . . ?
C84 C85 H85 119.3 . . ?
C86 C85 C84 121.5(10) . . ?
C86 C85 H85 119.3 . . ?
C85 C86 H86 119.7 . . ?
C87 C86 C85 120.5(10) . . ?
C87 C86 H86 119.7 . . ?
C86 C87 H87 120.6 . . ?
C86 C87 C88 118.8(9) . . ?
C88 C87 H87 120.6 . . ?
N65 C88 C83 107.0(8) . . ?
N65 C88 C87 131.3(8) . . ?
C87 C88 C83 121.7(9) . . ?
N65 C89 C82 109.7(8) . . ?
N65 C89 H89 125.2 . . ?
C82 C89 H89 125.2 . . ?
C5 N1 C1 117.2(7) . . ?
C6 N2 H2 118.9 . . ?
C6 N2 C7 122.3(8) . . ?
C7 N2 H2 118.9 . . ?
C16 N3 H3 126.1 . . ?
C16 N3 C17 107.8(7) . . ?
C17 N3 H3 126.1 . . ?
C18 N4 H4 118.7 . . ?
C18 N4 C19 122.5(7) . . ?
C19 N4 H4 118.7 . . ?
C28 N5 H5 125.0 . . ?
C28 N5 C29 110.0(6) . . ?
C29 N5 H5 125.0 . . ?
N1 C1 C2 123.1(8) . . ?
N1 C1 C18 117.8(7) . . ?
C2 C1 C18 119.1(8) . . ?
C1 C2 H2A 120.9 . . ?
C3 C2 C1 118.1(8) . . ?
C3 C2 H2A 120.9 . . ?
C2 C3 H3A 119.9 . . ?
C2 C3 C4 120.2(8) . . ?
C4 C3 H3A 119.9 . . ?
C3 C4 H4A 121.1 . . ?
C3 C4 C5 117.8(8) . . ?
C5 C4 H4A 121.1 . . ?
N1 C5 C4 123.5(8) . . ?
N1 C5 C6 116.8(8) . . ?
C4 C5 C6 119.6(8) . . ?
O1 C6 N2 124.4(9) . . ?
O1 C6 C5 118.9(8) . . ?
N2 C6 C5 116.6(8) . . ?
N2 C7 H7 107.8 . . ?
N2 C7 C8 113.0(7) . . ?
N2 C7 C9 113.2(7) . . ?
C8 C7 H7 107.8 . . ?
C9 C7 H7 107.8 . . ?
C9 C7 C8 106.9(7) . . ?
O2 C8 C7 115.9(8) . . ?
O3 C8 O2 127.2(9) . . ?
O3 C8 C7 116.6(8) . . ?
C7 C9 H9A 108.1 . . ?
C7 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
C10 C9 C7 117.0(7) . . ?
C10 C9 H9A 108.1 . . ?
C10 C9 H9B 108.1 . . ?
C11 C10 C9 127.8(8) . . ?
C17 C10 C9 125.4(8) . . ?
C17 C10 C11 106.3(8) . . ?
C12 C11 C10 133.4(8) . . ?
C16 C11 C10 107.1(8) . . ?
C16 C11 C12 119.5(8) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.8(8) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 120.7 . . ?
C12 C13 C14 118.6(9) . . ?
C14 C13 H13 120.7 . . ?
C13 C14 H14 117.8 . . ?
C15 C14 C13 124.3(9) . . ?
C15 C14 H14 117.8 . . ?
C14 C15 H15 121.6 . . ?
C14 C15 C16 116.8(9) . . ?
C16 C15 H15 121.6 . . ?
N3 C16 C11 107.7(7) . . ?
N3 C16 C15 130.4(8) . . ?
C15 C16 C11 121.9(9) . . ?
N3 C17 H17 124.5 . . ?
C10 C17 N3 111.0(8) . . ?
C10 C17 H17 124.5 . . ?
O4 C18 N4 123.3(8) . . ?
O4 C18 C1 119.5(8) . . ?
N4 C18 C1 117.1(8) . . ?
N4 C19 H19 108.7 . . ?
N4 C19 C20 110.9(6) . . ?
N4 C19 C21 109.8(6) . . ?
C20 C19 H19 108.7 . . ?
C21 C19 H19 108.7 . . ?
C21 C19 C20 110.0(7) . . ?
O5 C20 O6 125.4(8) . . ?
O5 C20 C19 119.2(8) . . ?
O6 C20 C19 115.4(8) . . ?
C19 C21 H21A 109.1 . . ?
C19 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 C19 112.4(7) . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C23 C22 C21 127.4(7) . . ?
C29 C22 C21 125.6(7) . . ?
C29 C22 C23 107.0(7) . . ?
C24 C23 C22 134.3(7) . . ?
C24 C23 C28 119.0(7) . . ?
C28 C23 C22 106.7(7) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 C23 118.7(8) . . ?
C25 C24 H24 120.6 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.6(8) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 118.6 . . ?
C27 C26 C25 122.8(8) . . ?
C27 C26 H26 118.6 . . ?
C26 C27 H27 121.4 . . ?
C26 C27 C28 117.2(8) . . ?
C28 C27 H27 121.4 . . ?
N5 C28 C23 107.5(7) . . ?
N5 C28 C27 130.9(7) . . ?
C27 C28 C23 121.6(8) . . ?
N5 C29 H29 125.6 . . ?
C22 C29 N5 108.8(7) . . ?
C22 C29 H29 125.6 . . ?
C381 N381 C385 110.0(18) . . ?
C389 N381 C381 111.2(18) . . ?
C389 N381 C385 112.0(18) . . ?
C389 N381 C393 110.3(17) . . ?
C393 N381 C381 108.8(18) . . ?
C393 N381 C385 104(2) . . ?
N381 C381 H38A 107.4 . . ?
N381 C381 H38B 107.4 . . ?
H38A C381 H38B 107.0 . . ?
C382 C381 N381 120(2) . . ?
C382 C381 H38A 107.4 . . ?
C382 C381 H38B 107.4 . . ?
C381 C382 H38C 108.8 . . ?
C381 C382 H38D 108.8 . . ?
C381 C382 C383 114(3) . . ?
H38C C382 H38D 107.7 . . ?
C383 C382 H38C 108.8 . . ?
C383 C382 H38D 108.8 . . ?
C382 C383 H38E 108.1 . . ?
C382 C383 H38F 108.1 . . ?
H38E C383 H38F 107.3 . . ?
C384 C383 C382 117(3) . . ?
C384 C383 H38E 108.1 . . ?
C384 C383 H38F 108.1 . . ?
C383 C384 H38G 109.5 . . ?
C383 C384 H38H 109.5 . . ?
C383 C384 H38I 109.5 . . ?
H38G C384 H38H 109.5 . . ?
H38G C384 H38I 109.5 . . ?
H38H C384 H38I 109.5 . . ?
N381 C385 H38J 109.3 . . ?
N381 C385 H38K 109.3 . . ?
H38J C385 H38K 108.0 . . ?
C386 C385 N381 112(2) . . ?
C386 C385 H38J 109.3 . . ?
C386 C385 H38K 109.3 . . ?
C385 C386 H38L 109.1 . . ?
C385 C386 H38M 109.1 . . ?
C385 C386 C387 112(3) . . ?
H38L C386 H38M 107.9 . . ?
C387 C386 H38L 109.1 . . ?
C387 C386 H38M 109.1 . . ?
C386 C387 H38N 103.0 . . ?
C386 C387 H38O 103.0 . . ?
H38N C387 H38O 105.1 . . ?
C388 C387 C386 137(5) . . ?
C388 C387 H38N 103.0 . . ?
C388 C387 H38O 103.0 . . ?
C387 C388 H38P 109.5 . . ?
C387 C388 H38Q 109.5 . . ?
C387 C388 H38R 109.5 . . ?
H38P C388 H38Q 109.5 . . ?
H38P C388 H38R 109.5 . . ?
H38Q C388 H38R 109.5 . . ?
N381 C389 H38S 108.5 . . ?
N381 C389 H38T 108.5 . . ?
N381 C389 C390 115(2) . . ?
H38S C389 H38T 107.5 . . ?
C390 C389 H38S 108.5 . . ?
C390 C389 H38T 108.5 . . ?
C389 C390 H39C 110.4 . . ?
C389 C390 H39D 110.4 . . ?
H39C C390 H39D 108.6 . . ?
C391 C390 C389 107(3) . . ?
C391 C390 H39C 110.4 . . ?
C391 C390 H39D 110.4 . . ?
C390 C391 H39E 109.2 . . ?
C390 C391 H39F 109.2 . . ?
H39E C391 H39F 107.9 . . ?
C392 C391 C390 112(3) . . ?
C392 C391 H39E 109.2 . . ?
C392 C391 H39F 109.2 . . ?
C391 C392 H39G 109.5 . . ?
C391 C392 H39H 109.5 . . ?
C391 C392 H39I 109.5 . . ?
H39G C392 H39H 109.5 . . ?
H39G C392 H39I 109.5 . . ?
H39H C392 H39I 109.5 . . ?
N381 C393 H39J 108.2 . . ?
N381 C393 H39K 108.2 . . ?
H39J C393 H39K 107.3 . . ?
C394 C393 N381 116(2) . . ?
C394 C393 H39J 108.2 . . ?
C394 C393 H39K 108.2 . . ?
C393 C394 H39L 109.5 . . ?
C393 C394 H39M 109.5 . . ?
C393 C394 C395 111(2) . . ?
H39L C394 H39M 108.1 . . ?
C395 C394 H39L 109.5 . . ?
C395 C394 H39M 109.5 . . ?
C394 C395 H39N 107.6 . . ?
C394 C395 H39O 107.6 . . ?
C394 C395 C396 119(3) . . ?
H39N C395 H39O 107.0 . . ?
C396 C395 H39N 107.6 . . ?
C396 C395 H39O 107.6 . . ?
C395 C396 H39P 109.5 . . ?
C395 C396 H39Q 109.5 . . ?
C395 C396 H39R 109.5 . . ?
H39P C396 H39Q 109.5 . . ?
H39P C396 H39R 109.5 . . ?
H39Q C396 H39R 109.5 . . ?
C201 N201 C205 112.6(10) . . ?
C201 N201 C209 110.1(9) . . ?
C201 N201 C213 107.8(9) . . ?
C205 N201 C213 107.8(10) . . ?
C209 N201 C205 107.9(10) . . ?
C209 N201 C213 110.7(10) . . ?
N201 C201 H20A 107.8 . . ?
N201 C201 H20B 107.8 . . ?
N201 C201 C202 118.1(10) . . ?
H20A C201 H20B 107.1 . . ?
C202 C201 H20A 107.8 . . ?
C202 C201 H20B 107.8 . . ?
C201 C202 H20C 110.1 . . ?
C201 C202 H20D 110.1 . . ?
C201 C202 C203 108.1(11) . . ?
H20C C202 H20D 108.4 . . ?
C203 C202 H20C 110.1 . . ?
C203 C202 H20D 110.1 . . ?
C202 C203 H20E 109.4 . . ?
C202 C203 H20F 109.4 . . ?
C202 C203 C204 111.3(13) . . ?
H20E C203 H20F 108.0 . . ?
C204 C203 H20E 109.4 . . ?
C204 C203 H20F 109.4 . . ?
C203 C204 H20G 109.5 . . ?
C203 C204 H20H 109.5 . . ?
C203 C204 H20I 109.5 . . ?
H20G C204 H20H 109.5 . . ?
H20G C204 H20I 109.5 . . ?
H20H C204 H20I 109.5 . . ?
N201 C205 H20J 108.2 . . ?
N201 C205 H20K 108.2 . . ?
H20J C205 H20K 107.4 . . ?
C206 C205 N201 116.2(11) . . ?
C206 C205 H20J 108.2 . . ?
C206 C205 H20K 108.2 . . ?
C205 C206 H20L 108.8 . . ?
C205 C206 H20M 108.8 . . ?
C205 C206 C207 113.6(11) . . ?
H20L C206 H20M 107.7 . . ?
C207 C206 H20L 108.8 . . ?
C207 C206 H20M 108.8 . . ?
C206 C207 H20N 109.2 . . ?
C206 C207 H20O 109.2 . . ?
H20N C207 H20O 107.9 . . ?
C208 C207 C206 111.9(13) . . ?
C208 C207 H20N 109.2 . . ?
C208 C207 H20O 109.2 . . ?
C207 C208 H20P 109.5 . . ?
C207 C208 H20Q 109.5 . . ?
C207 C208 H20R 109.5 . . ?
H20P C208 H20Q 109.5 . . ?
H20P C208 H20R 109.5 . . ?
H20Q C208 H20R 109.5 . . ?
N201 C209 H20S 108.2 . . ?
N201 C209 H20T 108.2 . . ?
H20S C209 H20T 107.3 . . ?
C210 C209 N201 116.5(11) . . ?
C210 C209 H20S 108.2 . . ?
C210 C209 H20T 108.2 . . ?
C209 C210 H21C 109.2 . . ?
C209 C210 H21D 109.2 . . ?
C209 C210 C211 112.1(12) . . ?
H21C C210 H21D 107.9 . . ?
C211 C210 H21C 109.2 . . ?
C211 C210 H21D 109.2 . . ?
C210 C211 H21E 109.3 . . ?
C210 C211 H21F 109.3 . . ?
C210 C211 C212 111.7(19) . . ?
H21E C211 H21F 107.9 . . ?
C212 C211 H21E 109.3 . . ?
C212 C211 H21F 109.3 . . ?
C211 C212 H21G 109.5 . . ?
C211 C212 H21H 109.5 . . ?
C211 C212 H21I 109.5 . . ?
H21G C212 H21H 109.5 . . ?
H21G C212 H21I 109.5 . . ?
H21H C212 H21I 109.5 . . ?
N201 C213 H21J 108.7 . . ?
N201 C213 H21K 108.7 . . ?
H21J C213 H21K 107.6 . . ?
C214 C213 N201 114.0(13) . . ?
C214 C213 H21J 108.7 . . ?
C214 C213 H21K 108.7 . . ?
C213 C214 H21L 110.2 . . ?
C213 C214 H21M 110.2 . . ?
C213 C214 C215 108(2) . . ?
H21L C214 H21M 108.5 . . ?
C215 C214 H21L 110.2 . . ?
C215 C214 H21M 110.2 . . ?
C214 C215 H21N 109.6 . . ?
C214 C215 H21O 109.6 . . ?
H21N C215 H21O 108.1 . . ?
C216 C215 C214 110(2) . . ?
C216 C215 H21N 109.6 . . ?
C216 C215 H21O 109.6 . . ?
C215 C216 H21P 109.5 . . ?
C215 C216 H21Q 109.5 . . ?
C215 C216 H21R 109.5 . . ?
H21P C216 H21Q 109.5 . . ?
H21P C216 H21R 109.5 . . ?
H21Q C216 H21R 109.5 . . ?
C181 N181 C185 113.0(10) . . ?
C181 N181 C189 109.9(10) . . ?
C181 N181 C193 108.7(10) . . ?
C185 N181 C189 105.2(11) . . ?
C185 N181 C193 108.6(10) . . ?
C193 N181 C189 111.4(10) . . ?
N181 C181 H18A 108.7 . . ?
N181 C181 H18B 108.7 . . ?
N181 C181 C182 114.4(11) . . ?
H18A C181 H18B 107.6 . . ?
C182 C181 H18A 108.7 . . ?
C182 C181 H18B 108.7 . . ?
C181 C182 H18C 107.9 . . ?
C181 C182 H18D 107.9 . . ?
H18C C182 H18D 107.2 . . ?
C183 C182 C181 117.8(12) . . ?
C183 C182 H18C 107.9 . . ?
C183 C182 H18D 107.9 . . ?
C182 C183 H18E 109.1 . . ?
C182 C183 H18F 109.1 . . ?
C182 C183 C184 112.7(12) . . ?
H18E C183 H18F 107.8 . . ?
C184 C183 H18E 109.1 . . ?
C184 C183 H18F 109.1 . . ?
C183 C184 H18G 109.5 . . ?
C183 C184 H18H 109.5 . . ?
C183 C184 H18I 109.5 . . ?
H18G C184 H18H 109.5 . . ?
H18G C184 H18I 109.5 . . ?
H18H C184 H18I 109.5 . . ?
N181 C185 H18J 108.3 . . ?
N181 C185 H18K 108.3 . . ?
H18J C185 H18K 107.4 . . ?
C186 C185 N181 115.8(11) . . ?
C186 C185 H18J 108.3 . . ?
C186 C185 H18K 108.3 . . ?
C185 C186 H18L 109.0 . . ?
C185 C186 H18M 109.0 . . ?
C185 C186 C187 112.8(13) . . ?
H18L C186 H18M 107.8 . . ?
C187 C186 H18L 109.0 . . ?
C187 C186 H18M 109.0 . . ?
C186 C187 H18N 108.7 . . ?
C186 C187 H18O 108.7 . . ?
H18N C187 H18O 107.6 . . ?
C188 C187 C186 114.4(18) . . ?
C188 C187 H18N 108.7 . . ?
C188 C187 H18O 108.7 . . ?
C187 C188 H18P 109.5 . . ?
C187 C188 H18Q 109.5 . . ?
C187 C188 H18R 109.5 . . ?
H18P C188 H18Q 109.5 . . ?
H18P C188 H18R 109.5 . . ?
H18Q C188 H18R 109.5 . . ?
N181 C189 H18S 108.8 . . ?
N181 C189 H18T 108.8 . . ?
H18S C189 H18T 107.7 . . ?
C190 C189 N181 113.7(13) . . ?
C190 C189 H18S 108.8 . . ?
C190 C189 H18T 108.8 . . ?
C189 C190 H19A 109.7 . . ?
C189 C190 H19B 109.7 . . ?
C189 C190 C191 110.0(15) . . ?
H19A C190 H19B 108.2 . . ?
C191 C190 H19A 109.7 . . ?
C191 C190 H19B 109.7 . . ?
C190 C191 H19C 108.9 . . ?
C190 C191 H19D 108.9 . . ?
H19C C191 H19D 107.7 . . ?
C192 C191 C190 113.4(15) . . ?
C192 C191 H19C 108.9 . . ?
C192 C191 H19D 108.9 . . ?
C191 C192 H19E 109.5 . . ?
C191 C192 H19F 109.5 . . ?
C191 C192 H19G 109.5 . . ?
H19E C192 H19F 109.5 . . ?
H19E C192 H19G 109.5 . . ?
H19F C192 H19G 109.5 . . ?
N181 C193 H19H 108.3 . . ?
N181 C193 H19I 108.3 . . ?
H19H C193 H19I 107.4 . . ?
C194 C193 N181 116.0(11) . . ?
C194 C193 H19H 108.3 . . ?
C194 C193 H19I 108.3 . . ?
C193 C194 H19J 110.2 . . ?
C193 C194 H19K 110.2 . . ?
C193 C194 C195 107.8(13) . . ?
H19J C194 H19K 108.5 . . ?
C195 C194 H19J 110.2 . . ?
C195 C194 H19K 110.2 . . ?
C194 C195 H19L 109.1 . . ?
C194 C195 H19M 109.1 . . ?
H19L C195 H19M 107.8 . . ?
C196 C195 C194 112.5(16) . . ?
C196 C195 H19L 109.1 . . ?
C196 C195 H19M 109.1 . . ?
C195 C196 H19N 109.5 . . ?
C195 C196 H19O 109.5 . . ?
C195 C196 H19P 109.5 . . ?
H19N C196 H19O 109.5 . . ?
H19N C196 H19P 109.5 . . ?
H19O C196 H19P 109.5 . . ?
C105 N101 C101 111.9(7) . . ?
C105 N101 C113 108.8(6) . . ?
C109 N101 C101 108.8(6) . . ?
C109 N101 C105 108.4(7) . . ?
C109 N101 C113 111.2(7) . . ?
C113 N101 C101 107.7(6) . . ?
N101 C101 H10A 108.4 . . ?
N101 C101 H10B 108.4 . . ?
H10A C101 H10B 107.5 . . ?
C102 C101 N101 115.3(7) . . ?
C102 C101 H10A 108.4 . . ?
C102 C101 H10B 108.4 . . ?
C101 C102 H10C 109.7 . . ?
C101 C102 H10D 109.7 . . ?
C101 C102 C103 109.9(8) . . ?
H10C C102 H10D 108.2 . . ?
C103 C102 H10C 109.7 . . ?
C103 C102 H10D 109.7 . . ?
C102 C103 H10E 109.1 . . ?
C102 C103 H10F 109.1 . . ?
C102 C103 C104 112.3(8) . . ?
H10E C103 H10F 107.9 . . ?
C104 C103 H10E 109.1 . . ?
C104 C103 H10F 109.1 . . ?
C103 C104 H10G 109.5 . . ?
C103 C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10G C104 H10H 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
N101 C105 H10J 108.1 . . ?
N101 C105 H10K 108.1 . . ?
H10J C105 H10K 107.3 . . ?
C106 C105 N101 116.6(8) . . ?
C106 C105 H10J 108.1 . . ?
C106 C105 H10K 108.1 . . ?
C105 C106 H10L 109.6 . . ?
C105 C106 H10M 109.6 . . ?
H10L C106 H10M 108.1 . . ?
C107 C106 C105 110.2(9) . . ?
C107 C106 H10L 109.6 . . ?
C107 C106 H10M 109.6 . . ?
C106 C107 H10N 108.8 . . ?
C106 C107 H10O 108.8 . . ?
C106 C107 C108 113.6(11) . . ?
H10N C107 H10O 107.7 . . ?
C108 C107 H10N 108.8 . . ?
C108 C107 H10O 108.8 . . ?
C107 C108 H10P 109.5 . . ?
C107 C108 H10Q 109.5 . . ?
C107 C108 H10R 109.5 . . ?
H10P C108 H10Q 109.5 . . ?
H10P C108 H10R 109.5 . . ?
H10Q C108 H10R 109.5 . . ?
N101 C109 H10S 108.6 . . ?
N101 C109 H10T 108.6 . . ?
N101 C109 C110 114.8(7) . . ?
H10S C109 H10T 107.5 . . ?
C110 C109 H10S 108.6 . . ?
C110 C109 H10T 108.6 . . ?
C109 C110 H11A 109.0 . . ?
C109 C110 H11B 109.0 . . ?
H11A C110 H11B 107.8 . . ?
C111 C110 C109 113.1(7) . . ?
C111 C110 H11A 109.0 . . ?
C111 C110 H11B 109.0 . . ?
C110 C111 H11C 108.5 . . ?
C110 C111 H11D 108.5 . . ?
H11C C111 H11D 107.5 . . ?
C112 C111 C110 115.2(8) . . ?
C112 C111 H11C 108.5 . . ?
C112 C111 H11D 108.5 . . ?
C111 C112 H11E 109.5 . . ?
C111 C112 H11F 109.5 . . ?
C111 C112 H11G 109.5 . . ?
H11E C112 H11F 109.5 . . ?
H11E C112 H11G 109.5 . . ?
H11F C112 H11G 109.5 . . ?
N101 C113 H11H 108.1 . . ?
N101 C113 H11I 108.1 . . ?
H11H C113 H11I 107.3 . . ?
C114 C113 N101 116.6(6) . . ?
C114 C113 H11H 108.1 . . ?
C114 C113 H11I 108.1 . . ?
C113 C114 H11J 109.4 . . ?
C113 C114 H11K 109.4 . . ?
C113 C114 C115 111.4(7) . . ?
H11J C114 H11K 108.0 . . ?
C115 C114 H11J 109.4 . . ?
C115 C114 H11K 109.4 . . ?
C114 C115 H11L 108.7 . . ?
C114 C115 H11M 108.7 . . ?
H11L C115 H11M 107.6 . . ?
C116 C115 C114 114.2(8) . . ?
C116 C115 H11L 108.7 . . ?
C116 C115 H11M 108.7 . . ?
C115 C116 H11N 109.5 . . ?
C115 C116 H11O 109.5 . . ?
C115 C116 H11P 109.5 . . ?
H11N C116 H11O 109.5 . . ?
H11N C116 H11P 109.5 . . ?
H11O C116 H11P 109.5 . . ?
C401 N401 C405 112.2(16) . . ?
C401 N401 C413 108.7(18) . . ?
C405 N401 C413 109.3(19) . . ?
C409 N401 C401 108(2) . . ?
C409 N401 C405 107.5(18) . . ?
C409 N401 C413 111.5(18) . . ?
N401 C401 H40A 109.2 . . ?
N401 C401 H40B 109.2 . . ?
H40A C401 H40B 107.9 . . ?
C402 C401 N401 112.1(19) . . ?
C402 C401 H40A 109.2 . . ?
C402 C401 H40B 109.2 . . ?
C401 C402 H40C 109.8 . . ?
C401 C402 H40D 109.8 . . ?
C401 C402 C403 109(2) . . ?
H40C C402 H40D 108.3 . . ?
C403 C402 H40C 109.8 . . ?
C403 C402 H40D 109.8 . . ?
C402 C403 H40E 109.3 . . ?
C402 C403 H40F 109.3 . . ?
C402 C403 C404 112(2) . . ?
H40E C403 H40F 107.9 . . ?
C404 C403 H40E 109.3 . . ?
C404 C403 H40F 109.3 . . ?
C403 C404 H40G 109.5 . . ?
C403 C404 H40H 109.5 . . ?
C403 C404 H40I 109.5 . . ?
H40G C404 H40H 109.5 . . ?
H40G C404 H40I 109.5 . . ?
H40H C404 H40I 109.5 . . ?
N401 C405 H40J 108.9 . . ?
N401 C405 H40K 108.9 . . ?
H40J C405 H40K 107.7 . . ?
C406 C405 N401 113(2) . . ?
C406 C405 H40J 108.9 . . ?
C406 C405 H40K 108.9 . . ?
C405 C406 H40L 109.8 . . ?
C405 C406 H40M 109.8 . . ?
C405 C406 C407 109(2) . . ?
H40L C406 H40M 108.3 . . ?
C407 C406 H40L 109.8 . . ?
C407 C406 H40M 109.8 . . ?
C406 C407 H40N 109.1 . . ?
C406 C407 H40O 109.1 . . ?
H40N C407 H40O 107.8 . . ?
C408 C407 C406 113(2) . . ?
C408 C407 H40N 109.1 . . ?
C408 C407 H40O 109.1 . . ?
C407 C408 H40P 109.5 . . ?
C407 C408 H40Q 109.5 . . ?
C407 C408 H40R 109.5 . . ?
H40P C408 H40Q 109.5 . . ?
H40P C408 H40R 109.5 . . ?
H40Q C408 H40R 109.5 . . ?
N401 C409 H40S 108.5 . . ?
N401 C409 H40T 108.5 . . ?
H40S C409 H40T 107.5 . . ?
C410 C409 N401 115(2) . . ?
C410 C409 H40S 108.5 . . ?
C410 C409 H40T 108.5 . . ?
C409 C410 H41A 110.1 . . ?
C409 C410 H41B 110.1 . . ?
C409 C410 C411 108(3) . . ?
H41A C410 H41B 108.4 . . ?
C411 C410 H41A 110.1 . . ?
C411 C410 H41B 110.1 . . ?
C410 C411 H41C 110.2 . . ?
C410 C411 H41D 110.2 . . ?
C410 C411 C412 108(3) . . ?
H41C C411 H41D 108.5 . . ?
C412 C411 H41C 110.2 . . ?
C412 C411 H41D 110.2 . . ?
C411 C412 H41E 109.5 . . ?
C411 C412 H41F 109.5 . . ?
C411 C412 H41G 109.5 . . ?
H41E C412 H41F 109.5 . . ?
H41E C412 H41G 109.5 . . ?
H41F C412 H41G 109.5 . . ?
N401 C413 H41H 109.3 . . ?
N401 C413 H41I 109.3 . . ?
H41H C413 H41I 108.0 . . ?
C414 C413 N401 112(2) . . ?
C414 C413 H41H 109.3 . . ?
C414 C413 H41I 109.3 . . ?
C413 C414 H41J 110.6 . . ?
C413 C414 H41K 110.6 . . ?
H41J C414 H41K 108.7 . . ?
C415 C414 C413 106(3) . . ?
C415 C414 H41J 110.6 . . ?
C415 C414 H41K 110.6 . . ?
C414 C415 H41L 107.9 . . ?
C414 C415 H41M 107.9 . . ?
H41L C415 H41M 107.2 . . ?
C416 C415 C414 117(4) . . ?
C416 C415 H41L 107.9 . . ?
C416 C415 H41M 107.9 . . ?
C415 C416 H41N 109.5 . . ?
C415 C416 H41O 109.5 . . ?
C415 C416 H41P 109.5 . . ?
H41N C416 H41O 109.5 . . ?
H41N C416 H41P 109.5 . . ?
H41O C416 H41P 109.5 . . ?
H10W O103 H10X 104.5 . . ?
H10Y O101 H 104.5 . . ?
H10Z O109 HA 104.6 . . ?
H10 O104 HB 104.7 . . ?
H0AA O108 HC 104.4 . . ?
H1AA O105 HD 104.5 . . ?
H2AA O106 HE 109.5 . . ?
H3AA O107 HF 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N161 C161 C162 C163 -176.6(8) . . . . ?
N161 C165 C166 C167 -168(2) . . . . ?
N161 C165 C166 C367 174.7(14) . . . . ?
N161 C169 C170 C171 173.6(8) . . . . ?
N161 C173 C174 C175 -162.5(19) . . . . ?
N161 C373 C374 C375 135(4) . . . . ?
C161 N161 C165 C166 -57.8(11) . . . . ?
C161 N161 C169 C170 176.6(8) . . . . ?
C161 N161 C173 C174 60.9(19) . . . . ?
C161 N161 C373 C374 63(3) . . . . ?
C161 C162 C163 C164 -171.3(9) . . . . ?
C165 N161 C161 C162 -54.8(11) . . . . ?
C165 N161 C169 C170 56.1(11) . . . . ?
C165 N161 C173 C174 -174.8(15) . . . . ?
C165 N161 C373 C374 178(3) . . . . ?
C165 C166 C167 C168 28(4) . . . . ?
C165 C166 C367 C368 153(2) . . . . ?
C169 N161 C161 C162 -175.2(8) . . . . ?
C169 N161 C165 C166 59.9(11) . . . . ?
C169 N161 C173 C174 -53.4(19) . . . . ?
C169 N161 C373 C374 -65(3) . . . . ?
C169 C170 C171 C172 179.4(8) . . . . ?
C173 N161 C161 C162 70.7(13) . . . . ?
C173 N161 C165 C166 178.5(13) . . . . ?
C173 N161 C169 C170 -66.7(12) . . . . ?
C173 C174 C175 C176 -79(3) . . . . ?
C373 N161 C161 C162 50.0(19) . . . . ?
C373 N161 C165 C166 -176.5(19) . . . . ?
C373 N161 C169 C170 -51(2) . . . . ?
C373 C374 C375 C376 45(5) . . . . ?
N31 C31 C32 C33 1.6(14) . . . . ?
N31 C31 C48 O34 -170.8(8) . . . . ?
N31 C31 C48 N34 7.9(11) . . . . ?
N31 C35 C36 O31 172.7(8) . . . . ?
N31 C35 C36 N32 -14.1(12) . . . . ?
N32 C37 C38 O32 -52.3(15) . . . . ?
N32 C37 C38 O33 139.1(12) . . . . ?
N32 C37 C39 C40 -58.9(12) . . . . ?
N34 C49 C50 O35 -65.4(13) . . . . ?
N34 C49 C50 O36 115.2(11) . . . . ?
N34 C49 C51 C52 -65.6(9) . . . . ?
C31 N31 C35 C34 0.8(13) . . . . ?
C31 N31 C35 C36 177.9(7) . . . . ?
C31 C32 C33 C34 -1.1(15) . . . . ?
C32 C31 C48 O34 9.5(13) . . . . ?
C32 C31 C48 N34 -171.7(8) . . . . ?
C32 C33 C34 C35 0.6(15) . . . . ?
C33 C34 C35 N31 -0.4(16) . . . . ?
C33 C34 C35 C36 -177.3(9) . . . . ?
C34 C35 C36 O31 -10.2(14) . . . . ?
C34 C35 C36 N32 163.0(9) . . . . ?
C35 N31 C31 C32 -1.4(12) . . . . ?
C35 N31 C31 C48 179.0(7) . . . . ?
C36 N32 C37 C38 -97.6(12) . . . . ?
C36 N32 C37 C39 143.9(10) . . . . ?
C37 N32 C36 O31 -6.4(16) . . . . ?
C37 N32 C36 C35 -178.9(8) . . . . ?
C37 C39 C40 C41 -61.3(14) . . . . ?
C37 C39 C40 C47 135.1(11) . . . . ?
C38 C37 C39 C40 -177.7(9) . . . . ?
C39 C37 C38 O32 67.6(15) . . . . ?
C39 C37 C38 O33 -101.0(13) . . . . ?
C39 C40 C41 C42 14.9(17) . . . . ?
C39 C40 C41 C46 -167.3(10) . . . . ?
C39 C40 C47 N33 169.8(9) . . . . ?
C40 C41 C42 C43 -178.3(10) . . . . ?
C40 C41 C46 N33 -0.4(10) . . . . ?
C40 C41 C46 C45 178.7(10) . . . . ?
C41 C40 C47 N33 3.0(11) . . . . ?
C41 C42 C43 C44 -2.2(15) . . . . ?
C42 C41 C46 N33 177.7(9) . . . . ?
C42 C41 C46 C45 -3.2(15) . . . . ?
C42 C43 C44 C45 -0.8(18) . . . . ?
C43 C44 C45 C46 2.0(19) . . . . ?
C44 C45 C46 N33 178.9(11) . . . . ?
C44 C45 C46 C41 0.0(16) . . . . ?
C46 N33 C47 C40 -3.3(11) . . . . ?
C46 C41 C42 C43 4.1(14) . . . . ?
C47 N33 C46 C41 2.1(11) . . . . ?
C47 N33 C46 C45 -176.9(11) . . . . ?
C47 C40 C41 C42 -179.4(10) . . . . ?
C47 C40 C41 C46 -1.6(10) . . . . ?
C48 N34 C49 C50 -101.0(10) . . . . ?
C48 N34 C49 C51 134.5(8) . . . . ?
C48 C31 C32 C33 -178.8(8) . . . . ?
C49 N34 C48 O34 -0.5(13) . . . . ?
C49 N34 C48 C31 -179.2(6) . . . . ?
C49 C51 C52 C53 -82.8(10) . . . . ?
C49 C51 C52 C59 92.0(11) . . . . ?
C50 C49 C51 C52 169.8(8) . . . . ?
C51 C49 C50 O35 58.2(12) . . . . ?
C51 C49 C50 O36 -121.2(11) . . . . ?
C51 C52 C53 C54 -5.5(16) . . . . ?
C51 C52 C53 C58 176.2(8) . . . . ?
C51 C52 C59 N35 -176.3(8) . . . . ?
C52 C53 C54 C55 -177.4(10) . . . . ?
C52 C53 C58 N35 -0.3(10) . . . . ?
C52 C53 C58 C57 179.6(8) . . . . ?
C53 C52 C59 N35 -0.6(10) . . . . ?
C53 C54 C55 C56 -0.9(16) . . . . ?
C54 C53 C58 N35 -178.8(8) . . . . ?
C54 C53 C58 C57 1.1(13) . . . . ?
C54 C55 C56 C57 -0.9(17) . . . . ?
C55 C56 C57 C58 2.6(15) . . . . ?
C56 C57 C58 N35 177.1(9) . . . . ?
C56 C57 C58 C53 -2.8(14) . . . . ?
C58 N35 C59 C52 0.5(10) . . . . ?
C58 C53 C54 C55 0.7(13) . . . . ?
C59 N35 C58 C53 -0.1(10) . . . . ?
C59 N35 C58 C57 180.0(9) . . . . ?
C59 C52 C53 C54 178.8(10) . . . . ?
C59 C52 C53 C58 0.5(9) . . . . ?
N121 C121 C122 C123 -177.6(9) . . . . ?
N121 C125 C126 C127 -176.7(9) . . . . ?
N121 C129 C130 C131 -172(3) . . . . ?
N121 C129 C130 C331 -173(9) . . . . ?
N121 C133 C134 C135 -171.8(11) . . . . ?
C121 N121 C125 C126 57.8(12) . . . . ?
C121 N121 C129 C130 -179.2(10) . . . . ?
C121 N121 C133 C134 -54.7(13) . . . . ?
C121 C122 C123 C124 -69.1(15) . . . . ?
C125 N121 C121 C122 58.0(12) . . . . ?
C125 N121 C129 C130 -57.2(12) . . . . ?
C125 N121 C133 C134 -174.5(11) . . . . ?
C125 C126 C127 C128 -178.0(9) . . . . ?
C129 N121 C121 C122 -179.6(10) . . . . ?
C129 N121 C125 C126 -61.0(11) . . . . ?
C129 N121 C133 C134 63.2(13) . . . . ?
C129 C130 C131 C132 -60(4) . . . . ?
C129 C130 C331 C332 139(13) . . . . ?
C133 N121 C121 C122 -57.6(12) . . . . ?
C133 N121 C125 C126 176.2(9) . . . . ?
C133 N121 C129 C130 60.9(12) . . . . ?
C133 C134 C135 C136 95.1(16) . . . . ?
C133 C134 C135 C336 176(2) . . . . ?
N141 C141 C142 C143 -173.3(7) . . . . ?
N141 C145 C146 C147 -164.2(9) . . . . ?
N141 C149 C150 C151 169.8(7) . . . . ?
N141 C153 C154 C155 169.2(14) . . . . ?
N141 C153 C354 C355 -144(3) . . . . ?
C141 N141 C145 C146 -55.4(9) . . . . ?
C141 N141 C149 C150 171.6(7) . . . . ?
C141 N141 C153 C154 49.0(13) . . . . ?
C141 N141 C153 C354 75.7(19) . . . . ?
C141 C142 C143 C144 -176.1(8) . . . . ?
C145 N141 C141 C142 -58.8(9) . . . . ?
C145 N141 C149 C150 51.4(10) . . . . ?
C145 N141 C153 C154 170.2(11) . . . . ?
C145 N141 C153 C354 -163.2(18) . . . . ?
C145 C146 C147 C148 -55.8(16) . . . . ?
C149 N141 C141 C142 -179.5(7) . . . . ?
C149 N141 C145 C146 61.8(9) . . . . ?
C149 N141 C153 C154 -68.3(12) . . . . ?
C149 N141 C153 C354 -41.6(19) . . . . ?
C149 C150 C151 C152 180.0(7) . . . . ?
C153 N141 C141 C142 60.4(9) . . . . ?
C153 N141 C145 C146 -177.2(7) . . . . ?
C153 N141 C149 C150 -67.6(9) . . . . ?
C153 C154 C155 C156 -170.4(19) . . . . ?
C153 C354 C355 C356 158(3) . . . . ?
N61 C61 C62 C63 1.2(15) . . . . ?
N61 C61 C78 O64 -172.7(7) . . . . ?
N61 C61 C78 N64 9.2(11) . . . . ?
N61 C65 C66 O61 171.4(7) . . . . ?
N61 C65 C66 N62 -7.4(11) . . . . ?
N62 C67 C68 O62 -1.2(12) . . . . ?
N62 C67 C68 O63 174.9(7) . . . . ?
N62 C67 C69 C70 60.8(12) . . . . ?
N64 C79 C80 O65 -53.0(10) . . . . ?
N64 C79 C80 O66 132.1(8) . . . . ?
N64 C79 C81 C82 -61.3(9) . . . . ?
C61 N61 C65 C64 2.1(12) . . . . ?
C61 N61 C65 C66 -177.3(7) . . . . ?
C61 C62 C63 C64 0.1(16) . . . . ?
C62 C61 C78 O64 5.9(12) . . . . ?
C62 C61 C78 N64 -172.2(8) . . . . ?
C62 C63 C64 C65 -0.3(16) . . . . ?
C63 C64 C65 N61 -0.8(15) . . . . ?
C63 C64 C65 C66 178.6(9) . . . . ?
C64 C65 C66 O61 -8.0(12) . . . . ?
C64 C65 C66 N62 173.1(8) . . . . ?
C65 N61 C61 C62 -2.3(12) . . . . ?
C65 N61 C61 C78 176.3(7) . . . . ?
C66 N62 C67 C68 -151.8(8) . . . . ?
C66 N62 C67 C69 77.6(10) . . . . ?
C67 N62 C66 O61 -5.7(13) . . . . ?
C67 N62 C66 C65 173.1(7) . . . . ?
C67 C69 C70 C71 -169.0(9) . . . . ?
C67 C69 C70 C77 5.8(16) . . . . ?
C68 C67 C69 C70 -68.8(11) . . . . ?
C69 C67 C68 O62 129.1(9) . . . . ?
C69 C67 C68 O63 -54.7(10) . . . . ?
C69 C70 C71 C72 0.1(18) . . . . ?
C69 C70 C71 C76 173.7(9) . . . . ?
C69 C70 C77 N63 -174.0(9) . . . . ?
C70 C71 C72 C73 176.0(11) . . . . ?
C70 C71 C76 N63 1.9(10) . . . . ?
C70 C71 C76 C75 -176.0(9) . . . . ?
C71 C70 C77 N63 1.6(11) . . . . ?
C71 C72 C73 C74 -3.5(17) . . . . ?
C72 C71 C76 N63 176.8(8) . . . . ?
C72 C71 C76 C75 -1.1(13) . . . . ?
C72 C73 C74 C75 2.1(18) . . . . ?
C73 C74 C75 C76 -0.2(15) . . . . ?
C74 C75 C76 N63 -177.7(9) . . . . ?
C74 C75 C76 C71 -0.3(14) . . . . ?
C76 N63 C77 C70 -0.4(10) . . . . ?
C76 C71 C72 C73 2.9(14) . . . . ?
C77 N63 C76 C71 -0.9(10) . . . . ?
C77 N63 C76 C75 176.8(10) . . . . ?
C77 C70 C71 C72 -175.6(11) . . . . ?
C77 C70 C71 C76 -2.1(11) . . . . ?
C78 N64 C79 C80 -107.3(9) . . . . ?
C78 N64 C79 C81 132.8(8) . . . . ?
C78 C61 C62 C63 -177.3(9) . . . . ?
C79 N64 C78 O64 0.6(13) . . . . ?
C79 N64 C78 C61 178.6(6) . . . . ?
C79 C81 C82 C83 -79.6(11) . . . . ?
C79 C81 C82 C89 102.9(10) . . . . ?
C80 C79 C81 C82 177.7(7) . . . . ?
C81 C79 C80 O65 68.3(10) . . . . ?
C81 C79 C80 O66 -106.6(9) . . . . ?
C81 C82 C83 C84 0.6(17) . . . . ?
C81 C82 C83 C88 -179.4(8) . . . . ?
C81 C82 C89 N65 179.5(8) . . . . ?
C82 C83 C84 C85 -178.7(10) . . . . ?
C82 C83 C88 N65 0.8(10) . . . . ?
C82 C83 C88 C87 178.1(9) . . . . ?
C83 C82 C89 N65 1.5(10) . . . . ?
C83 C84 C85 C86 -0.1(16) . . . . ?
C84 C83 C88 N65 -179.2(8) . . . . ?
C84 C83 C88 C87 -1.9(14) . . . . ?
C84 C85 C86 C87 -0.5(16) . . . . ?
C85 C86 C87 C88 0.0(15) . . . . ?
C86 C87 C88 N65 177.8(10) . . . . ?
C86 C87 C88 C83 1.2(14) . . . . ?
C88 N65 C89 C82 -1.0(11) . . . . ?
C88 C83 C84 C85 1.3(14) . . . . ?
C89 N65 C88 C83 0.1(11) . . . . ?
C89 N65 C88 C87 -176.8(10) . . . . ?
C89 C82 C83 C84 178.6(10) . . . . ?
C89 C82 C83 C88 -1.4(10) . . . . ?
N1 C1 C2 C3 0.3(12) . . . . ?
N1 C1 C18 O4 -178.9(7) . . . . ?
N1 C1 C18 N4 -3.0(10) . . . . ?
N1 C5 C6 O1 166.0(9) . . . . ?
N1 C5 C6 N2 -10.0(12) . . . . ?
N2 C7 C8 O2 -39.9(12) . . . . ?
N2 C7 C8 O3 145.7(9) . . . . ?
N2 C7 C9 C10 -63.6(10) . . . . ?
N4 C19 C20 O5 -81.8(10) . . . . ?
N4 C19 C20 O6 99.1(9) . . . . ?
N4 C19 C21 C22 -65.1(8) . . . . ?
C1 N1 C5 C4 2.0(12) . . . . ?
C1 N1 C5 C6 -175.3(7) . . . . ?
C1 C2 C3 C4 1.2(13) . . . . ?
C2 C1 C18 O4 1.0(11) . . . . ?
C2 C1 C18 N4 177.0(7) . . . . ?
C2 C3 C4 C5 -1.1(13) . . . . ?
C3 C4 C5 N1 -0.6(14) . . . . ?
C3 C4 C5 C6 176.6(8) . . . . ?
C4 C5 C6 O1 -11.4(14) . . . . ?
C4 C5 C6 N2 172.6(8) . . . . ?
C5 N1 C1 C2 -1.8(11) . . . . ?
C5 N1 C1 C18 178.2(7) . . . . ?
C6 N2 C7 C8 -85.6(10) . . . . ?
C6 N2 C7 C9 152.7(8) . . . . ?
C7 N2 C6 O1 -5.6(14) . . . . ?
C7 N2 C6 C5 170.2(7) . . . . ?
C7 C9 C10 C11 -66.2(11) . . . . ?
C7 C9 C10 C17 123.1(10) . . . . ?
C8 C7 C9 C10 171.3(8) . . . . ?
C9 C7 C8 O2 85.3(10) . . . . ?
C9 C7 C8 O3 -89.1(11) . . . . ?
C9 C10 C11 C12 5.8(15) . . . . ?
C9 C10 C11 C16 -173.2(8) . . . . ?
C9 C10 C17 N3 173.7(8) . . . . ?
C10 C11 C12 C13 -178.8(9) . . . . ?
C10 C11 C16 N3 0.5(9) . . . . ?
C10 C11 C16 C15 179.6(8) . . . . ?
C11 C10 C17 N3 1.3(10) . . . . ?
C11 C12 C13 C14 0.6(13) . . . . ?
C12 C11 C16 N3 -178.7(8) . . . . ?
C12 C11 C16 C15 0.3(12) . . . . ?
C12 C13 C14 C15 -2.1(15) . . . . ?
C13 C14 C15 C16 2.6(15) . . . . ?
C14 C15 C16 N3 177.2(9) . . . . ?
C14 C15 C16 C11 -1.7(13) . . . . ?
C16 N3 C17 C10 -1.1(10) . . . . ?
C16 C11 C12 C13 0.2(12) . . . . ?
C17 N3 C16 C11 0.3(9) . . . . ?
C17 N3 C16 C15 -178.7(9) . . . . ?
C17 C10 C11 C12 178.0(9) . . . . ?
C17 C10 C11 C16 -1.1(9) . . . . ?
C18 N4 C19 C20 -108.7(9) . . . . ?
C18 N4 C19 C21 129.6(7) . . . . ?
C18 C1 C2 C3 -179.7(7) . . . . ?
C19 N4 C18 O4 0.5(12) . . . . ?
C19 N4 C18 C1 -175.3(6) . . . . ?
C19 C21 C22 C23 -82.0(10) . . . . ?
C19 C21 C22 C29 95.7(10) . . . . ?
C20 C19 C21 C22 172.6(7) . . . . ?
C21 C19 C20 O5 39.8(11) . . . . ?
C21 C19 C20 O6 -139.4(8) . . . . ?
C21 C22 C23 C24 -1.8(15) . . . . ?
C21 C22 C23 C28 179.1(8) . . . . ?
C21 C22 C29 N5 -178.9(7) . . . . ?
C22 C23 C24 C25 -179.1(9) . . . . ?
C22 C23 C28 N5 -0.8(9) . . . . ?
C22 C23 C28 C27 179.0(8) . . . . ?
C23 C22 C29 N5 -0.8(9) . . . . ?
C23 C24 C25 C26 0.1(14) . . . . ?
C24 C23 C28 N5 179.9(7) . . . . ?
C24 C23 C28 C27 -0.3(12) . . . . ?
C24 C25 C26 C27 0.1(14) . . . . ?
C25 C26 C27 C28 -0.3(13) . . . . ?
C26 C27 C28 N5 -179.8(9) . . . . ?
C26 C27 C28 C23 0.4(12) . . . . ?
C28 N5 C29 C22 0.2(10) . . . . ?
C28 C23 C24 C25 0.0(12) . . . . ?
C29 N5 C28 C23 0.4(9) . . . . ?
C29 N5 C28 C27 -179.4(9) . . . . ?
C29 C22 C23 C24 -179.9(9) . . . . ?
C29 C22 C23 C28 1.0(9) . . . . ?
N381 C381 C382 C383 154(3) . . . . ?
N381 C385 C386 C387 172(3) . . . . ?
N381 C389 C390 C391 -158(3) . . . . ?
N381 C393 C394 C395 180(2) . . . . ?
C381 N381 C385 C386 -71(3) . . . . ?
C381 N381 C389 C390 -171(2) . . . . ?
C381 N381 C393 C394 62(3) . . . . ?
C381 C382 C383 C384 -74(5) . . . . ?
C385 N381 C381 C382 -62(3) . . . . ?
C385 N381 C389 C390 66(3) . . . . ?
C385 N381 C393 C394 179(3) . . . . ?
C385 C386 C387 C388 -91(6) . . . . ?
C389 N381 C381 C382 173(3) . . . . ?
C389 N381 C385 C386 53(3) . . . . ?
C389 N381 C393 C394 -60(3) . . . . ?
C389 C390 C391 C392 -172(3) . . . . ?
C393 N381 C381 C382 52(3) . . . . ?
C393 N381 C385 C386 173(3) . . . . ?
C393 N381 C389 C390 -50(3) . . . . ?
C393 C394 C395 C396 -71(4) . . . . ?
N201 C201 C202 C203 176.9(12) . . . . ?
N201 C205 C206 C207 -160.8(11) . . . . ?
N201 C209 C210 C211 160.1(14) . . . . ?
N201 C213 C214 C215 179.2(14) . . . . ?
C201 N201 C205 C206 62.3(15) . . . . ?
C201 N201 C209 C210 -171.5(11) . . . . ?
C201 N201 C213 C214 68.3(17) . . . . ?
C201 C202 C203 C204 176.0(12) . . . . ?
C205 N201 C201 C202 53.5(15) . . . . ?
C205 N201 C209 C210 65.3(14) . . . . ?
C205 N201 C213 C214 -169.9(15) . . . . ?
C205 C206 C207 C208 -58.7(16) . . . . ?
C209 N201 C201 C202 -66.9(14) . . . . ?
C209 N201 C205 C206 -176.0(12) . . . . ?
C209 N201 C213 C214 -52.2(18) . . . . ?
C209 C210 C211 C212 -179.2(15) . . . . ?
C213 N201 C201 C202 172.3(10) . . . . ?
C213 N201 C205 C206 -56.4(15) . . . . ?
C213 N201 C209 C210 -52.4(15) . . . . ?
C213 C214 C215 C216 -179(2) . . . . ?
N181 C181 C182 C183 92.0(15) . . . . ?
N181 C185 C186 C187 162.9(12) . . . . ?
N181 C189 C190 C191 -170.2(13) . . . . ?
N181 C193 C194 C195 171.9(12) . . . . ?
C181 N181 C185 C186 -64.1(16) . . . . ?
C181 N181 C189 C190 -60.0(16) . . . . ?
C181 N181 C193 C194 164.2(12) . . . . ?
C181 C182 C183 C184 -175.2(14) . . . . ?
C185 N181 C181 C182 -54.2(15) . . . . ?
C185 N181 C189 C190 178.0(13) . . . . ?
C185 N181 C193 C194 -72.5(15) . . . . ?
C185 C186 C187 C188 -168(3) . . . . ?
C189 N181 C181 C182 -171.4(11) . . . . ?
C189 N181 C185 C186 55.9(15) . . . . ?
C189 N181 C193 C194 43.0(16) . . . . ?
C189 C190 C191 C192 72(2) . . . . ?
C193 N181 C181 C182 66.4(14) . . . . ?
C193 N181 C185 C186 175.2(12) . . . . ?
C193 N181 C189 C190 60.5(16) . . . . ?
C193 C194 C195 C196 172.5(14) . . . . ?
N101 C101 C102 C103 176.3(7) . . . . ?
N101 C105 C106 C107 -179.8(8) . . . . ?
N101 C109 C110 C111 177.5(8) . . . . ?
N101 C113 C114 C115 -163.1(7) . . . . ?
C101 N101 C105 C106 -56.8(10) . . . . ?
C101 N101 C109 C110 167.4(7) . . . . ?
C101 N101 C113 C114 -64.1(9) . . . . ?
C101 C102 C103 C104 -179.4(8) . . . . ?
C105 N101 C101 C102 -58.0(9) . . . . ?
C105 N101 C109 C110 -70.6(9) . . . . ?
C105 N101 C113 C114 174.5(7) . . . . ?
C105 C106 C107 C108 178.1(8) . . . . ?
C109 N101 C101 C102 61.8(9) . . . . ?
C109 N101 C105 C106 -176.8(7) . . . . ?
C109 N101 C113 C114 55.1(9) . . . . ?
C109 C110 C111 C112 174.9(8) . . . . ?
C113 N101 C101 C102 -177.5(7) . . . . ?
C113 N101 C105 C106 62.0(9) . . . . ?
C113 N101 C109 C110 49.0(9) . . . . ?
C113 C114 C115 C116 74.5(10) . . . . ?
N401 C401 C402 C403 165.1(19) . . . . ?
N401 C405 C406 C407 180(2) . . . . ?
N401 C409 C410 C411 180(3) . . . . ?
N401 C413 C414 C415 178(3) . . . . ?
C401 N401 C405 C406 -50(3) . . . . ?
C401 N401 C409 C410 -65(3) . . . . ?
C401 N401 C413 C414 175(3) . . . . ?
C401 C402 C403 C404 167(2) . . . . ?
C405 N401 C401 C402 -68(3) . . . . ?
C405 N401 C409 C410 174(2) . . . . ?
C405 N401 C413 C414 -63(4) . . . . ?
C405 C406 C407 C408 177(3) . . . . ?
C409 N401 C401 C402 174(2) . . . . ?
C409 N401 C405 C406 68(3) . . . . ?
C409 N401 C413 C414 56(4) . . . . ?
C409 C410 C411 C412 76(5) . . . . ?
C413 N401 C401 C402 53(2) . . . . ?
C413 N401 C405 C406 -171(2) . . . . ?
C413 N401 C409 C410 55(3) . . . . ?
C413 C414 C415 C416 174(5) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
