# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_2021ncs0528_2b
_database_code_depnum_ccdc_archive 'CCDC 2209866'
loop_
_audit_author_name
_audit_author_address
'Peter N. Horton'
;UK National Crystallographic Service, University of Southampton
United Kingdom
;
_audit_update_record             
;
2022-09-27 deposited with the CCDC.	2024-04-01 downloaded from the CCDC.
;
_audit_creation_date             2022-03-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
keith.andrews@chem.ox.ac.uk
pnh@soton.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C126 H112 N6 O10), 4[C4H8O], 10[CH4O]'
_chemical_formula_sum            'C152 H184 N6 O24'
_chemical_formula_weight         2479.04
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C126 H112 N6 O10'
_chemical_oxdiff_usercomment     k51_270
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   21.54594(12)
_cell_length_b                   25.73674(14)
_cell_length_c                   29.44669(16)
_cell_angle_alpha                73.2304(5)
_cell_angle_beta                 71.3145(5)
_cell_angle_gamma                72.7778(5)
_cell_volume                     14432.24(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    134041
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.0830
_cell_measurement_theta_min      2.3860
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.877
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.118a (Rigaku Oxford Diffraction, 2021)
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    1.141
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5320
_exptl_crystal_recrystallization_method 
"'The material was crystallised by vapour diffusion of methanol into a solution of THF'"
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            430498
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.244
_diffrn_reflns_theta_min         2.390
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel array detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000HE'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  89.00   0.50    2.00    --    0.00   0.00-180.00  356
  2  ω    -84.00  94.00   0.50    2.00    --    5.00  49.00 -60.00  356
  3  ω   -179.00  -1.00   0.50   10.00    --  -90.00  56.00-178.38  356
  4  ω   -179.00  -1.00   0.50   10.00    --  -90.00  49.00 -47.77  356
  5  ω   -179.00  -1.00   0.50   10.00    --  -90.00  59.00 -69.67  356
  6  ω   -179.00  -1.00   0.50   10.00    --  -90.00  30.00 150.00  356
  7  ω   -179.00  -1.00   0.50   10.00    --  -90.00  59.00   6.14  356
  8  ω   -179.00  -1.00   0.50   10.00    --  -90.00  59.00-133.17  356
  9  ω   -179.00  -1.00   0.50   10.00    --  -90.00  59.00 129.47  356
 10  ω   -179.00  -1.00   0.50   10.00    --  -90.00  59.00  39.81  356
 11  ω   -179.00  -1.00   0.50   10.00    --  -90.00  30.00 -90.00  356
 12  ω   -179.00  -1.00   0.50   10.00    --  -90.00  56.00-178.38  356
 13  ω   -179.00  -1.00   0.50   10.00    --  -90.00  59.00 174.00  356
 14  ω   -179.00  -1.00   0.50   10.00    --  -90.00  59.00 174.00  356
 15  ω   -179.00  -1.00   0.50   10.00    --  -90.00  39.00-150.00  356
 16  ω   -179.00  -1.00   0.50   10.00    --  -90.00  59.00-171.04  356
 17  ω   -179.00  -1.00   0.50   10.00    --  -90.00  57.00  81.38  356
 18  ω    -89.00  89.00   0.50    2.00    --    0.00  30.00 150.00  356
 19  ω    -89.00  89.00   0.50    2.00    --    0.00  59.00   0.00  356
 20  ω   -179.00  -1.00   0.50   10.00    --  -90.00  59.00  61.60  356
 21  ω   -179.00-154.00   0.50   10.00    --  -90.00  59.00 -13.74   50
 22  ω   -179.00  -1.00   0.50   10.00    --  -90.00  58.00 -99.46  356
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, UG2 κ goniometer'
_diffrn_measurement_device_type  
'Rigaku 007HF diffractometer with HF Varimax confocal mirrors, an UG2 goniometer and HyPix 6000HE detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen loops'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0167986000
_diffrn_orient_matrix_UB_12      -0.0128549000
_diffrn_orient_matrix_UB_13      0.0564697000
_diffrn_orient_matrix_UB_21      -0.0490010000
_diffrn_orient_matrix_UB_22      -0.0345394000
_diffrn_orient_matrix_UB_23      0.0026678000
_diffrn_orient_matrix_UB_31      0.0575876000
_diffrn_orient_matrix_UB_32      -0.0525134000
_diffrn_orient_matrix_UB_33      -0.0007937000
_diffrn_radiation_collimation    'HF Varimax focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rotating anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_target            Cu
_diffrn_source_type              'Rigaku 007 HF'
_diffrn_source_voltage           40.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                43495
_reflns_number_total             52471
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3255
_refine_ls_number_reflns         52471
_refine_ls_number_restraints     8190
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.1109
_refine_ls_restrained_S_all      1.012
_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)+(0.1991P)²+8.1795P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3439
_refine_ls_wR_factor_ref         0.3530
_refine_special_details          
'Solvent masking was used. There are areas of disorder throughout the structure requiring the use of various restraints (DANG, DFIX, FLAT, SADI, SIMU, RIGU, SUMP) and constraints (EADP, EXYZ).'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Shared sites
{C425, C125, C525}
{C325, C725}
{C2, C2B}
{C202, C602}
3. Restrained distances
 O9B-C2E = O10B-C2E
 1.26 with sigma of 0.02
 C2E-C425
 1.5 with sigma of 0.02
 O10-C126 = O9-C126
 1.26 with sigma of 0.02
 C126-C125
 1.5 with sigma of 0.02
 O9C-C2I = O10C-C2I
 1.26 with sigma of 0.02
 C2I-C525
 1.5 with sigma of 0.02
 C267-C247 = C667-C647
 1.52 with sigma of 0.02
 O603-C644
 1.23 with sigma of 0.02
 C603-C602
 1.5 with sigma of 0.02
 O208-C203 = O207-C203
 1.26 with sigma of 0.02
 O7-C3 = O8-C3
 1.26 with sigma of 0.02
 O610-C726 = O609-C726
 1.26 with sigma of 0.02
 C726-C725
 1.5 with sigma of 0.02
 C3-C2
 1.5 with sigma of 0.02
 O8B-C131 = O7B-C131
 1.26 with sigma of 0.02
 C131-C2B
 1.5 with sigma of 0.02
 O209-C326 = O210-C326
 1.26 with sigma of 0.02
 C326-C325
 1.5 with sigma of 0.02
 C203-C202
 1.5 with sigma of 0.02
 O607-C603 = O608-C603
 1.26 with sigma of 0.02
 O9C-O10C
 2.19 with sigma of 0.04
 O10B-C425
 2.39 with sigma of 0.04
 O9B-O10B
 2.19 with sigma of 0.04
 O10-C125
 2.38 with sigma of 0.04
 O10C-C525
 2.39 with sigma of 0.04
 O9B-C425
 2.38 with sigma of 0.04
 O10-O9
 2.19 with sigma of 0.04
 O9-C125
 2.39 with sigma of 0.04
 O9C-C525
 2.38 with sigma of 0.04
 O7B-C2B
 2.39 with sigma of 0.04
 O209-O210
 2.19 with sigma of 0.04
 O609-C725
 2.39 with sigma of 0.04
 O607-C602
 2.38 with sigma of 0.04
 O210-C325
 2.39 with sigma of 0.04
 O610-O609
 2.19 with sigma of 0.04
 O208-C202
 2.38 with sigma of 0.04
 O209-C325
 2.38 with sigma of 0.04
 O610-C725
 2.38 with sigma of 0.04
 O208-O207
 2.19 with sigma of 0.04
 O207-C202
 2.39 with sigma of 0.04
 O607-O608
 2.19 with sigma of 0.04
 O608-C602
 2.39 with sigma of 0.04
 O7-O8
 2.19 with sigma of 0.04
 O7-C2
 2.38 with sigma of 0.04
 O8-C2
 2.39 with sigma of 0.04
 O8B-O7B
 2.19 with sigma of 0.04
 O8B-C2B
 2.38 with sigma of 0.04
 C2E-O9B \\sim C2E-O10B
 with sigma of 0.02
 O9B-C425 \\sim C425-O10B
 with sigma of 0.04
 C126-O10 \\sim C126-O9
 with sigma of 0.02
 O10-C125 \\sim C125-O9
 with sigma of 0.04
 C2I-O9C \\sim C2I-O10C
 with sigma of 0.02
 O9C-C525 \\sim C525-O10C
 with sigma of 0.04
 O203-C244 \\sim O603-C644
 with sigma of 0.02
 N203-O203 \\sim N603-O603
 with sigma of 0.04
 C51B-C49B \\sim C51B-C54B \\sim C51B-C52B \\sim C51B-C53B
 with sigma of 0.02
 C245-C244 \\sim C644-C645
 with sigma of 0.02
 C244-C219 \\sim C219-C644
 with sigma of 0.04
 C646-C644 \\sim C644-C650
 with sigma of 0.04
 C49B-C54B \\sim C49B-C52B \\sim C49B-C53B \\sim C54B-C52B \\sim C54B-C53B
\\sim C52B-C53B
 with sigma of 0.04
 C246-C244 \\sim C244-C250
 with sigma of 0.04
 N203-C219 \\sim N603-C219
 with sigma of 0.02
 N203-C244 \\sim N603-C644
 with sigma of 0.02
 C296-C317 \\sim C696-C717
 with sigma of 0.04
 C293-C670 \\sim C693-C670
 with sigma of 0.02
 C295-C296 \\sim C695-C696
 with sigma of 0.02
 C295-C317 \\sim C695-C717
 with sigma of 0.02
 C297-C302 \\sim C697-C702
 with sigma of 0.04
 C294-C295 \\sim C694-C695
 with sigma of 0.02
 C293-C270 \\sim C693-C270
 with sigma of 0.02
 C296-C298 \\sim C696-C698
 with sigma of 0.04
 C297-C300 \\sim C697-C700
 with sigma of 0.04
 C298-C270 \\sim C698-C270
 with sigma of 0.04
 C299-C300 \\sim C699-C700
 with sigma of 0.02
 C299-C301 \\sim C699-C701
 with sigma of 0.02
 C317-C318 \\sim C717-C318
 with sigma of 0.04
 C300-C302 \\sim C700-C702
 with sigma of 0.04
 N206-C317 \\sim N606-C717
 with sigma of 0.02
 N206-C318 \\sim N606-C318
 with sigma of 0.02
 C293-C294 \\sim C693-C694
 with sigma of 0.02
 C296-C297 \\sim C696-C697
 with sigma of 0.02
 C293-C298 \\sim C693-C698
 with sigma of 0.02
 C295-C297 \\sim C695-C697
 with sigma of 0.04
 C296-C299 \\sim C696-C699
 with sigma of 0.04
 C297-C301 \\sim C697-C701
 with sigma of 0.04
 C298-C299 \\sim C698-C699
 with sigma of 0.04
 C298-C670 \\sim C698-C670
 with sigma of 0.04
 O206-N206 \\sim O606-N606
 with sigma of 0.04
 O206-C295 \\sim O606-C695
 with sigma of 0.04
 N206-C295 \\sim N606-C695
 with sigma of 0.04
 C300-C301 \\sim C700-C701
 with sigma of 0.04
 C293-C295 \\sim C693-C695
 with sigma of 0.04
 C301-C302 \\sim C701-C702
 with sigma of 0.04
 C293-C297 \\sim C693-C697
 with sigma of 0.04
 C299-C302 \\sim C699-C702
 with sigma of 0.02
 C294-C296 \\sim C694-C696
 with sigma of 0.04
 C670-C693 \\sim C270-C293
 with sigma of 0.02
 C294-C298 \\sim C694-C698
 with sigma of 0.04
 C294-C317 \\sim C694-C717
 with sigma of 0.04
 C294-C270 \\sim C694-C270
 with sigma of 0.04
 C294-C670 \\sim C694-C670
 with sigma of 0.04
 O206-C317 \\sim O606-C717
 with sigma of 0.02
 C297-C298 \\sim C697-C698
 with sigma of 0.02
 C297-C299 \\sim C697-C699
 with sigma of 0.02
 O203-C245 \\sim O603-C645
 with sigma of 0.04
 C3-O7 \\sim C3-O8
 with sigma of 0.02
 O7-C2 \\sim C2-O8
 with sigma of 0.04
 C131-O8B \\sim C131-O7B
 with sigma of 0.02
 O8B-C2B \\sim C2B-O7B
 with sigma of 0.04
 C326-O209 \\sim C326-O210
 with sigma of 0.02
 O209-C325 \\sim C325-O210
 with sigma of 0.04
 C726-O610 \\sim C726-O609
 with sigma of 0.02
 O610-C725 \\sim C725-O609
 with sigma of 0.04
 C203-O208 \\sim C203-O207
 with sigma of 0.02
 O208-C202 \\sim C202-O207
 with sigma of 0.04
 C603-O607 \\sim C603-O608
 with sigma of 0.02
 O607-C602 \\sim C602-O608
 with sigma of 0.04
 C238-C243 \\sim C241-C242 \\sim C242-C243
 with sigma of 0.06
 C240-C238 \\sim C240-C241 \\sim C240-C242 \\sim C240-C243
 with sigma of 0.03
 C642-C641 \\sim C642-C643 \\sim C642-C638 \\sim C641-C638 \\sim C643-C638
 with sigma of 0.06
 C642-C641 \\sim C642-C643 \\sim C642-C638 \\sim C641-C643 \\sim C641-C638
\\sim C643-C638
 with sigma of 0.06
 C640-C642 \\sim C640-C641 \\sim C640-C643 \\sim C640-C638
 with sigma of 0.03
4. Restrained planarity
 O9, O10, C125, C126
 with sigma of 0.1
 O9B, O10B, C2E, C425
 with sigma of 0.1
 O9C, O10C, C2I, C525
 with sigma of 0.1
 O209, O210, C325, C326
 with sigma of 0.1
 O7B, O8B, C2B, C131
 with sigma of 0.1
 O609, O610, C725, C726
 with sigma of 0.1
 O7, O8, C2, C3
 with sigma of 0.1
 O207, O208, C202, C203
 with sigma of 0.1
 O607, O608, C602, C603
 with sigma of 0.1
5. 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 within 2A
Uanis(C425) = Uanis(C125) = Uanis(C525)
Uanis(C325) = Uanis(C725)
Uanis(C2) = Uanis(C2B)
Uanis(C202) = Uanis(C602)
6. 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
7. Others
 1*[Sof(O9B)+Sof(O10B)+Sof(H10J)+Sof(C2E)+Sof(C425)]+1*[Sof(O9)+Sof(H9A)+
 Sof(O10)+Sof(C125)+Sof(C126)]+1*[Sof(O9C)+Sof(H9C)+Sof(O10C)+Sof(C2I)+
 Sof(C525)]=1 with esd of 0.000001
 1*[Sof(O7)+Sof(O8)+Sof(H8A)+Sof(C2)+Sof(C3)]+1*[Sof(O7B)+Sof(O8B)+Sof(H8B)+
 Sof(C2B)+Sof(C131)]=1 with esd of 0.000001
 1*[Sof(O209)+Sof(H20C)+Sof(O210)+Sof(C325)+Sof(C326)]+1*[Sof(O609)+Sof(H609)+
 Sof(O610)+Sof(C725)+Sof(C726)]=1 with esd of 0.000001
 1*[Sof(O207)+Sof(O208)+Sof(H20B)+Sof(C202)+Sof(C203)]+1*[Sof(O607)+Sof(O608)+
 Sof(H608)+Sof(C602)+Sof(C603)]=1 with esd of 0.000001
 Sof(O603)=Sof(O606)=Sof(N603)=Sof(H603)=Sof(N606)=Sof(H606)=Sof(C251)=
 Sof(C252)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C253)=Sof(H25D)=Sof(H25E)=
 Sof(H25F)=Sof(C254)=Sof(H25G)=Sof(H25H)=Sof(H25I)=Sof(C644)=Sof(C647)=
 Sof(C648)=Sof(H648)=Sof(C649)=Sof(C650)=Sof(H650)=Sof(C645)=Sof(C646)=
 Sof(H646)=Sof(C667)=Sof(C668)=Sof(H668)=Sof(C669)=Sof(H669)=Sof(C670)=
 Sof(C671)=Sof(H671)=Sof(C672)=Sof(H672)=Sof(C695)=Sof(C694)=Sof(H694)=
 Sof(C693)=Sof(C698)=Sof(H698)=Sof(C697)=Sof(C696)=Sof(H696)=Sof(C699)=
 Sof(C700)=Sof(H70A)=Sof(H70B)=Sof(H70C)=Sof(C701)=Sof(H70D)=Sof(H70E)=
 Sof(H70F)=Sof(C702)=Sof(H70G)=Sof(H70H)=Sof(H70I)=Sof(C717)=1-FVAR(1)
 Sof(O203)=Sof(O206)=Sof(N203)=Sof(H203)=Sof(N206)=Sof(H20D)=Sof(C244)=
 Sof(C247)=Sof(C246)=Sof(H246)=Sof(C245)=Sof(C250)=Sof(H250)=Sof(C249)=
 Sof(C248)=Sof(H248)=Sof(C267)=Sof(C272)=Sof(H272)=Sof(C271)=Sof(H271)=
 Sof(C270)=Sof(C269)=Sof(H269)=Sof(C268)=Sof(H268)=Sof(C295)=Sof(C294)=
 Sof(H294)=Sof(C293)=Sof(C298)=Sof(H298)=Sof(C297)=Sof(C296)=Sof(H296)=
 Sof(C299)=Sof(C300)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C301)=Sof(H30D)=
 Sof(H30E)=Sof(H30F)=Sof(C302)=Sof(H30G)=Sof(H30H)=Sof(H30I)=Sof(C317)=
 Sof(C651)=Sof(C652)=Sof(H65A)=Sof(H65B)=Sof(H65C)=Sof(C653)=Sof(H65D)=
 Sof(H65E)=Sof(H65F)=Sof(C654)=Sof(H65G)=Sof(H65H)=Sof(H65I)=FVAR(1)
 Sof(C47B)=Sof(C46B)=Sof(H46B)=Sof(C45B)=Sof(C50B)=Sof(H50B)=Sof(C49B)=
 Sof(C48B)=Sof(H48B)=Sof(C51B)=Sof(C52B)=Sof(H52D)=Sof(H52E)=Sof(H52F)=
 Sof(C53B)=Sof(H53D)=Sof(H53E)=Sof(H53F)=Sof(C54B)=Sof(H54D)=Sof(H54E)=
 Sof(H54F)=Sof(C67)=Sof(C72)=Sof(H72)=Sof(C71)=Sof(H71)=Sof(C70)=Sof(C69)=
 Sof(H69)=Sof(C68)=Sof(H68)=1-FVAR(2)
 Sof(C47)=Sof(C46)=Sof(H46)=Sof(C45)=Sof(C50)=Sof(H50)=Sof(C49)=Sof(C48)=
 Sof(H48)=Sof(C51)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C53)=Sof(H53A)=
 Sof(H53B)=Sof(H53C)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C67B)=Sof(C68B)=
 Sof(H68B)=Sof(C69B)=Sof(H69B)=Sof(C70B)=Sof(C71B)=Sof(H71B)=Sof(C72B)=
 Sof(H72B)=FVAR(2)
 Sof(C64B)=Sof(C63B)=Sof(H63B)=Sof(C62B)=Sof(H62B)=Sof(C61B)=Sof(C66B)=
 Sof(H66B)=Sof(C65B)=Sof(H65J)=1-FVAR(3)
 Sof(C64)=Sof(C65)=Sof(H65)=Sof(C66)=Sof(H66)=Sof(C61)=Sof(C62)=Sof(H62)=
 Sof(C63)=Sof(H63)=FVAR(3)
 Sof(C80B)=Sof(C81B)=Sof(H81D)=Sof(H81E)=Sof(H81F)=Sof(C82B)=Sof(H82D)=
 Sof(H82E)=Sof(H82F)=Sof(C83B)=Sof(H83D)=Sof(H83E)=Sof(H83F)=1-FVAR(4)
 Sof(C80)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=Sof(C82)=Sof(H82A)=Sof(H82B)=
 Sof(H82C)=Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=FVAR(4)
 Sof(O602)=Sof(N602)=Sof(H602)=Sof(C633)=Sof(C636)=Sof(C637)=Sof(H637)=
 Sof(C638)=Sof(C639)=Sof(H639)=Sof(C634)=Sof(C635)=Sof(H635)=Sof(C640)=
 Sof(C641)=Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(C642)=Sof(H64D)=Sof(H64E)=
 Sof(H64F)=Sof(C643)=Sof(H64G)=Sof(H64H)=Sof(H64I)=Sof(C661)=Sof(C666)=
 Sof(H666)=Sof(C665)=Sof(H665)=Sof(C664)=Sof(C663)=Sof(H663)=Sof(C662)=
 Sof(H662)=1-FVAR(5)
 Sof(O202)=Sof(N202)=Sof(H202)=Sof(C233)=Sof(C236)=Sof(C235)=Sof(H235)=
 Sof(C234)=Sof(C239)=Sof(H239)=Sof(C238)=Sof(C237)=Sof(H237)=Sof(C240)=
 Sof(C241)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C242)=Sof(H24D)=Sof(H24E)=
 Sof(H24F)=Sof(C243)=Sof(H24G)=Sof(H24H)=Sof(H24I)=Sof(C261)=Sof(C266)=
 Sof(H266)=Sof(C265)=Sof(H265)=Sof(C264)=Sof(C263)=Sof(H263)=Sof(C262)=
 Sof(H262)=FVAR(5)
 Sof(O9B)=Sof(O10B)=Sof(H10J)=Sof(C2E)=Sof(C425)=FVAR(6)
 Sof(O9)=Sof(H9A)=Sof(O10)=Sof(C125)=Sof(C126)=FVAR(7)
 Sof(O9C)=Sof(H9C)=Sof(O10C)=Sof(C2I)=Sof(C525)=FVAR(8)
 Sof(O7)=Sof(O8)=Sof(H8A)=Sof(C2)=Sof(C3)=FVAR(9)
 Sof(O7B)=Sof(O8B)=Sof(H8B)=Sof(C2B)=Sof(C131)=FVAR(10)
 Sof(O209)=Sof(H20C)=Sof(O210)=Sof(C325)=Sof(C326)=FVAR(11)
 Sof(O609)=Sof(H609)=Sof(O610)=Sof(C725)=Sof(C726)=FVAR(12)
 Sof(O207)=Sof(O208)=Sof(H20B)=Sof(C202)=Sof(C203)=FVAR(13)
 Sof(O607)=Sof(O608)=Sof(H608)=Sof(C602)=Sof(C603)=FVAR(14)
8.a Ternary CH refined with riding coordinates:
 C1(H1A), C124(H124), C201(H20A), C324(H324)
8.b Me refined with riding coordinates:
 C700(H70A,H70B,H70C), C701(H70D,H70E,H70F), C702(H70G,H70H,H70I)
8.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N4(H4), N5(H5), N6(H6), C6(H6A), C8(H8), C9(H9),
 C12(H12), C14(H14), C15(H15), C18(H18), C20(H20), C21(H21), C24(H24), C26(H26),
  C28(H28), C35(H35), C37(H37), C39(H39), C56(H56), C57(H57), C59(H59),
 C60(H60), C74(H74), C76(H76), C78(H78), C85(H85), C87(H87), C89(H89), C96(H96),
  C98(H98), C100(H100), C107(H107), C108(H108), C111(H111), C113(H113),
 C114(H114), C117(H117), C119(H119), C122(H122), C123(H123), C46(H46), C50(H50),
  C48(H48), C65(H65), C66(H66), C62(H62), C63(H63), C68B(H68B), C69B(H69B),
 C71B(H71B), C72B(H72B), C46B(H46B), C50B(H50B), C48B(H48B), C63B(H63B),
 C62B(H62B), C66B(H66B), C65B(H65J), C72(H72), C71(H71), C69(H69), C68(H68),
 N201(H201), N204(H204), N205(H205), C206(H206), C208(H208), C209(H209),
 C212(H212), C214(H214), C215(H215), C218(H218), C220(H220), C221(H221),
 C224(H224), C226(H226), C228(H228), C256(H256), C257(H257), C259(H259),
 C260(H260), C274(H274), C276(H276), C278(H278), C284(H284), C286(H286),
 C288(H288), C305(H305), C308(H308), C309(H309), C312(H312), C315(H315),
 C316(H316), C319(H319), C322(H322), C323(H323), N202(H202), N203(H203),
 N206(H20D), C235(H235), C239(H239), C237(H237), C246(H246), C250(H250),
 C248(H248), C266(H266), C265(H265), C263(H263), C262(H262), C272(H272),
 C271(H271), C269(H269), C268(H268), C294(H294), C298(H298), C296(H296),
 N602(H602), N603(H603), N606(H606), C637(H637), C639(H639), C635(H635),
 C648(H648), C650(H650), C646(H646), C666(H666), C665(H665), C663(H663),
 C662(H662), C668(H668), C669(H669), C671(H671), C672(H672), C694(H694),
 C698(H698), C696(H696)
8.d Fitted hexagon refined as free rotating group:
 C47(C46,C45,C50,C49,C48), C64(C65,C66,C61,C62,C63), C67B(C68B,C69B,C70B,C71B,
 C72B), C47B(C46B,C45B,C50B,C49B,C48B), C64B(C63B,C62B,C61B,C66B,C65B), C67(C72,
 C71,C70,C69,C68), C236(C235,C234,C239,C238,C237), C247(C246,C245,C250,C249,
 C248), C261(C266,C265,C264,C263,C262), C267(C272,C271,C270,C269,C268),
 C295(C294,C293,C298,C297,C296), C636(C637,C638,C639,C634,C635), C647(C648,C649,
 C650,C645,C646), C661(C666,C665,C664,C663,C662), C667(C668,C669,C670,C671,
 C672), C695(C694,C693,C698,C697,C696)
8.e Tetrahedral OH refined with riding coordinates:
 O8(H8A), O10B(H10J), O8B(H8B), O9(H9A), O9C(H9C), O208(H20B), O209(H20C),
 O608(H608), O609(H609)
8.f Idealised Me refined as rotating group:
 C30(H30J,H30K,H30L), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C92(H92A,H92B,H92C), C93(H93A,
 H93B,H93C), C94(H94A,H94B,H94C), C103(H10A,H10B,H10C), C104(H10D,H10E,H10F),
 C105(H10G,H10H,H10I), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,
 H54C), C81(H81A,H81B,H81C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C),
 C52B(H52D,H52E,H52F), C53B(H53D,H53E,H53F), C54B(H54D,H54E,H54F), C81B(H81D,
 H81E,H81F), C82B(H82D,H82E,H82F), C83B(H83D,H83E,H83F), C230(H23A,H23B,H23C),
 C231(H23D,H23E,H23F), C232(H23G,H23H,H23I), C280(H28A,H28B,H28C), C281(H28D,
 H28E,H28F), C282(H28G,H28H,H28I), C290(H29A,H29B,H29C), C291(H29D,H29E,H29F),
 C292(H29G,H29H,H29I), C241(H24A,H24B,H24C), C242(H24D,H24E,H24F), C243(H24G,
 H24H,H24I), C300(H30A,H30B,H30C), C301(H30D,H30E,H30F), C302(H30G,H30H,H30I),
 C652(H65A,H65B,H65C), C653(H65D,H65E,H65F), C654(H65G,H65H,H65I), C252(H25A,
 H25B,H25C), C253(H25D,H25E,H25F), C254(H25G,H25H,H25I), C641(H64A,H64B,H64C),
 C642(H64D,H64E,H64F), C643(H64G,H64H,H64I)
;
_atom_sites_solution_hydrogens   geom
_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
O1 O 1.17720(12) 0.08680(8) 0.32702(8) 0.0752(6) Uani 1 1 d . U . . .
O2 O 0.7160(3) 0.35363(14) 0.50974(13) 0.180(2) Uani 1 1 d . U . . .
O3 O 0.73796(13) -0.04454(9) 0.51275(9) 0.0825(6) Uani 1 1 d . U . . .
O4 O 0.92362(15) 0.60208(15) 0.02172(18) 0.1578(19) Uani 1 1 d . U . . .
O5 O 0.41770(15) 0.73368(12) 0.28169(12) 0.0997(8) Uani 1 1 d . U . . .
O6 O 0.60088(12) 0.34248(9) 0.20522(9) 0.0775(6) Uani 1 1 d . U . . .
N1 N 1.09463(15) 0.16545(10) 0.32861(11) 0.0766(7) Uani 1 1 d . U . . .
H1 H 1.080347 0.198473 0.311222 0.092 Uiso 1 1 calc R U . . .
N2 N 0.75354(16) 0.30847(13) 0.57641(13) 0.0878(8) Uani 1 1 d . U . . .
H2 H 0.748532 0.309676 0.606970 0.105 Uiso 1 1 calc R U . . .
N3 N 0.74164(13) 0.04284(10) 0.46685(10) 0.0686(6) Uani 1 1 d . U . . .
H3 H 0.723897 0.069131 0.444906 0.082 Uiso 1 1 calc R U . . .
N4 N 0.88455(13) 0.53133(12) 0.07935(10) 0.0744(7) Uani 1 1 d . U . . .
H4 H 0.896545 0.498008 0.097215 0.089 Uiso 1 1 calc R U . . .
N5 N 0.51438(18) 0.66826(17) 0.28737(14) 0.1055(11) Uani 1 1 d . U . . .
H5 H 0.541255 0.650096 0.306678 0.127 Uiso 1 1 calc R U . . .
N6 N 0.51533(14) 0.39950(11) 0.17304(10) 0.0721(6) Uani 1 1 d . U . . .
H6 H 0.475566 0.400989 0.169847 0.087 Uiso 1 1 calc R U . . .
C1 C 0.93076(19) 0.11076(12) 0.52181(12) 0.0722(8) Uani 1 1 d . U . . .
H1A H 0.952776 0.084015 0.547329 0.087 Uiso 1 1 calc R U . . .
C4 C 0.98026(18) 0.12569(12) 0.47349(12) 0.0689(7) Uani 1 1 d . U . . .
C5 C 0.94956(17) 0.16249(11) 0.43700(12) 0.0665(7) Uani 1 1 d . U . . .
C6 C 0.98820(17) 0.17515(11) 0.38911(12) 0.0659(7) Uani 1 1 d . U . . .
H6A H 0.967718 0.198964 0.364048 0.079 Uiso 1 1 calc R U . . .
C7 C 1.05745(17) 0.15255(11) 0.37810(12) 0.0680(7) Uani 1 1 d . U . . .
C8 C 1.08841(18) 0.11869(12) 0.41543(13) 0.0695(7) Uani 1 1 d . U . . .
H8 H 1.135813 0.105219 0.408416 0.083 Uiso 1 1 calc R U . . .
C9 C 1.04852(18) 0.10544(11) 0.46246(12) 0.0689(7) Uani 1 1 d . U . . .
H9 H 1.068852 0.081809 0.487653 0.083 Uiso 1 1 calc R U . . .
C10 C 0.88979(19) 0.16495(13) 0.53734(12) 0.0738(8) Uani 1 1 d . U . . .
C11 C 0.85722(19) 0.20173(12) 0.50340(13) 0.0737(8) Uani 1 1 d . U . . .
C12 C 0.81194(18) 0.25129(13) 0.51409(13) 0.0730(8) Uani 1 1 d . U . . .
H12 H 0.789381 0.276816 0.490806 0.088 Uiso 1 1 calc R U . . .
C13 C 0.80150(19) 0.26143(14) 0.56035(14) 0.0787(8) Uani 1 1 d . U . . .
C14 C 0.8345(2) 0.22486(15) 0.59410(14) 0.0834(9) Uani 1 1 d . U . . .
H14 H 0.826788 0.233102 0.625153 0.100 Uiso 1 1 calc R U . . .
C15 C 0.8789(2) 0.17595(14) 0.58299(14) 0.0839(10) Uani 1 1 d . U . . .
H15 H 0.901463 0.150486 0.606306 0.101 Uiso 1 1 calc R U . . .
C16 C 0.88161(17) 0.08787(12) 0.51003(11) 0.0683(7) Uani 1 1 d . U . . .
C17 C 0.84940(16) 0.12418(11) 0.47479(11) 0.0654(7) Uani 1 1 d . U . . .
C18 C 0.80439(16) 0.10766(11) 0.46051(11) 0.0628(7) Uani 1 1 d . U . . .
H18 H 0.783790 0.131667 0.435579 0.075 Uiso 1 1 calc R U . . .
C19 C 0.78921(15) 0.05549(11) 0.48285(10) 0.0616(6) Uani 1 1 d . U . . .
C20 C 0.81907(17) 0.01993(12) 0.51889(11) 0.0682(7) Uani 1 1 d . U . . .
H20 H 0.807964 -0.015197 0.534338 0.082 Uiso 1 1 calc R U . . .
C21 C 0.86547(18) 0.03613(12) 0.53226(12) 0.0698(7) Uani 1 1 d . U . . .
H21 H 0.886516 0.011735 0.556823 0.084 Uiso 1 1 calc R U . . .
C22 C 1.14983(16) 0.13223(12) 0.30534(12) 0.0656(7) Uani 1 1 d . U . . .
C23 C 1.17678(17) 0.15168(12) 0.25125(12) 0.0688(7) Uani 1 1 d . U . . .
C24 C 1.15406(16) 0.20604(13) 0.22627(13) 0.0699(7) Uani 1 1 d . U . . .
H24 H 1.121328 0.232226 0.243750 0.084 Uiso 1 1 calc R U . . .
C25 C 1.17976(16) 0.22143(14) 0.17567(13) 0.0727(8) Uani 1 1 d . U . . .
C26 C 1.22881(17) 0.18274(14) 0.15136(13) 0.0726(8) Uani 1 1 d . U . . .
H26 H 1.246437 0.193412 0.116916 0.087 Uiso 1 1 calc R U . . .
C27 C 1.25308(18) 0.12931(14) 0.17520(13) 0.0747(8) Uani 1 1 d . U . . .
C28 C 1.22651(17) 0.11436(13) 0.22504(13) 0.0727(8) Uani 1 1 d . U . . .
H28 H 1.242376 0.077749 0.242057 0.087 Uiso 1 1 calc R U . . .
C29 C 1.3066(2) 0.08583(16) 0.14807(15) 0.0883(10) Uani 1 1 d . U . . .
C30 C 1.3344(3) 0.1107(2) 0.09463(17) 0.1116(14) Uani 1 1 d . U . . .
H30J H 1.297696 0.126242 0.078362 0.167 Uiso 1 1 calc R U . . .
H30K H 1.367580 0.081726 0.078663 0.167 Uiso 1 1 calc R U . . .
H30L H 1.355977 0.140370 0.092241 0.167 Uiso 1 1 calc R U . . .
C31 C 1.2758(3) 0.03776(18) 0.1525(2) 0.1057(13) Uani 1 1 d . U . . .
H31A H 1.257326 0.022363 0.187262 0.159 Uiso 1 1 calc R U . . .
H31B H 1.310501 0.008692 0.137580 0.159 Uiso 1 1 calc R U . . .
H31C H 1.239759 0.051350 0.135598 0.159 Uiso 1 1 calc R U . . .
C32 C 1.3657(2) 0.06273(18) 0.17193(17) 0.0960(11) Uani 1 1 d . U . . .
H32A H 1.386559 0.093020 0.169014 0.144 Uiso 1 1 calc R U . . .
H32B H 1.399047 0.034284 0.155331 0.144 Uiso 1 1 calc R U . . .
H32C H 1.349363 0.046109 0.206689 0.144 Uiso 1 1 calc R U . . .
C33 C 0.7149(2) 0.35112(15) 0.55213(15) 0.0904(11) Uani 1 1 d . U . . .
C34 C 0.66962(18) 0.39519(14) 0.57846(14) 0.0797(9) Uani 1 1 d . U . . .
C35 C 0.63129(18) 0.43968(14) 0.55122(14) 0.0798(9) Uani 1 1 d . U . . .
H35 H 0.633404 0.439061 0.518648 0.096 Uiso 1 1 calc R U . . .
C36 C 0.59024(18) 0.48465(14) 0.57155(16) 0.0831(9) Uani 1 1 d . U . . .
C37 C 0.58629(19) 0.48527(17) 0.61926(16) 0.0865(10) Uani 1 1 d . U . . .
H37 H 0.558055 0.516154 0.632822 0.104 Uiso 1 1 calc R U . . .
C38 C 0.62339(18) 0.44086(17) 0.64841(15) 0.0861(10) Uani 1 1 d . U . . .
C39 C 0.66540(18) 0.39591(15) 0.62692(15) 0.0821(9) Uani 1 1 d . U . . .
H39 H 0.691140 0.365751 0.645459 0.099 Uiso 1 1 calc R U . . .
C40 C 0.6242(2) 0.4432(2) 0.69981(17) 0.0982(12) Uani 1 1 d . U . . .
C41 C 0.5657(3) 0.4849(3) 0.7223(2) 0.138(2) Uani 1 1 d . U . . .
H41A H 0.574563 0.522264 0.708744 0.208 Uiso 1 1 calc R U . . .
H41B H 0.559181 0.475863 0.757907 0.208 Uiso 1 1 calc R U . . .
H41C H 0.524989 0.483720 0.714761 0.208 Uiso 1 1 calc R U . . .
C42 C 0.6243(3) 0.3870(3) 0.73489(19) 0.1264(17) Uani 1 1 d . U . . .
H42A H 0.582025 0.376476 0.740245 0.190 Uiso 1 1 calc R U . . .
H42B H 0.629019 0.389277 0.766265 0.190 Uiso 1 1 calc R U . . .
H42C H 0.662084 0.359052 0.720872 0.190 Uiso 1 1 calc R U . . .
C43 C 0.6894(3) 0.4570(3) 0.6954(2) 0.145(2) Uani 1 1 d . U . . .
H43A H 0.727165 0.427446 0.683995 0.218 Uiso 1 1 calc R U . . .
H43B H 0.690417 0.460224 0.727543 0.218 Uiso 1 1 calc R U . . .
H43C H 0.693109 0.492451 0.671879 0.218 Uiso 1 1 calc R U . . .
C44 C 0.71967(16) -0.00566(12) 0.48145(13) 0.0718(8) Uani 1 1 d . U . . .
C55 C 1.15571(16) 0.27935(14) 0.14963(13) 0.0717(8) Uani 1 1 d . U . . .
C56 C 1.20009(16) 0.30596(14) 0.10889(12) 0.0727(8) Uani 1 1 d . U . . .
H56 H 1.245122 0.286583 0.097644 0.087 Uiso 1 1 calc R U . . .
C57 C 1.17822(16) 0.35949(15) 0.08571(12) 0.0773(9) Uani 1 1 d . U . . .
H57 H 1.209108 0.376520 0.058611 0.093 Uiso 1 1 calc R U . . .
C58 C 1.11331(15) 0.39016(14) 0.09975(13) 0.0742(8) Uani 1 1 d . U . . .
C59 C 1.07039(17) 0.36327(17) 0.14011(15) 0.0927(12) Uani 1 1 d . U . . .
H59 H 1.025717 0.382911 0.151985 0.111 Uiso 1 1 calc R U . . .
C60 C 1.09148(17) 0.30857(16) 0.16327(15) 0.0911(11) Uani 1 1 d . U . . .
H60 H 1.060092 0.290985 0.189451 0.109 Uiso 1 1 calc R U . . .
C73 C 1.09098(16) 0.44867(15) 0.07484(13) 0.0764(9) Uani 1 1 d . U . . .
C74 C 1.13789(19) 0.48143(17) 0.05127(17) 0.0973(13) Uani 1 1 d . U . . .
H74 H 1.183457 0.466075 0.052237 0.117 Uiso 1 1 calc R U . . .
C75 C 1.1199(2) 0.53610(19) 0.0263(2) 0.1088(15) Uani 1 1 d . U . . .
C76 C 1.05339(19) 0.55835(16) 0.02806(16) 0.0896(11) Uani 1 1 d . U . . .
H76 H 1.039879 0.596233 0.012652 0.108 Uiso 1 1 calc R U . . .
C77 C 1.00525(16) 0.52715(14) 0.05166(13) 0.0738(8) Uani 1 1 d . U . . .
C78 C 1.02402(16) 0.47280(14) 0.07489(13) 0.0752(8) Uani 1 1 d . U . . .
H78 H 0.990968 0.451372 0.091198 0.090 Uiso 1 1 calc R U . . .
C79 C 0.93412(17) 0.55714(15) 0.05029(15) 0.0841(10) Uani 1 1 d . U . . .
C84 C 0.46486(18) 0.66949(14) 0.43924(15) 0.0825(9) Uani 1 1 d . U . . .
C85 C 0.47441(18) 0.66366(15) 0.39161(16) 0.0861(10) Uani 1 1 d . U . . .
H85 H 0.498281 0.629138 0.382585 0.103 Uiso 1 1 calc R U . . .
C86 C 0.44917(19) 0.70815(17) 0.35709(16) 0.0892(10) Uani 1 1 d . U . . .
C87 C 0.41232(17) 0.75800(16) 0.37163(15) 0.0816(9) Uani 1 1 d . U . . .
H87 H 0.392944 0.787524 0.348755 0.098 Uiso 1 1 calc R U . . .
C88 C 0.40314(17) 0.76587(14) 0.41751(15) 0.0794(9) Uani 1 1 d . U . . .
C89 C 0.42902(17) 0.72117(14) 0.45066(16) 0.0825(9) Uani 1 1 d . U . . .
H89 H 0.422149 0.725721 0.482927 0.099 Uiso 1 1 calc R U . . .
C90 C 0.4575(2) 0.70502(18) 0.30629(18) 0.0927(11) Uani 1 1 d . U . . .
C91 C 0.3693(2) 0.82434(16) 0.42876(17) 0.0926(11) Uani 1 1 d . U . . .
C92 C 0.4152(3) 0.8633(2) 0.3978(2) 0.1280(18) Uani 1 1 d . U . . .
H92A H 0.460109 0.847706 0.403568 0.192 Uiso 1 1 calc R U . . .
H92B H 0.396998 0.899683 0.406835 0.192 Uiso 1 1 calc R U . . .
H92C H 0.418303 0.867712 0.363030 0.192 Uiso 1 1 calc R U . . .
C93 C 0.3017(2) 0.84579(17) 0.41669(18) 0.0974(12) Uani 1 1 d . U . . .
H93A H 0.307557 0.845971 0.382248 0.146 Uiso 1 1 calc R U . . .
H93B H 0.282436 0.883741 0.422184 0.146 Uiso 1 1 calc R U . . .
H93C H 0.271395 0.821542 0.437841 0.146 Uiso 1 1 calc R U . . .
C94 C 0.3587(3) 0.82385(19) 0.4824(2) 0.1163(16) Uani 1 1 d . U . . .
H94A H 0.334227 0.795114 0.503084 0.174 Uiso 1 1 calc R U . . .
H94B H 0.332497 0.860317 0.489092 0.174 Uiso 1 1 calc R U . . .
H94C H 0.402345 0.815788 0.489538 0.174 Uiso 1 1 calc R U . . .
C95 C 0.5160(2) 0.20544(17) 0.2481(2) 0.1104(15) Uani 1 1 d . U . . .
C96 C 0.5428(2) 0.25196(15) 0.23545(15) 0.0841(10) Uani 1 1 d . U . . .
H96 H 0.579266 0.250725 0.247549 0.101 Uiso 1 1 calc R U . . .
C97 C 0.51649(17) 0.30083(14) 0.20490(14) 0.0751(8) Uani 1 1 d . U . . .
C98 C 0.46321(18) 0.30171(14) 0.18711(14) 0.0796(9) Uani 1 1 d . U . . .
H98 H 0.446079 0.334462 0.165698 0.095 Uiso 1 1 calc R U . . .
C99 C 0.4346(2) 0.25593(18) 0.19991(19) 0.1049(14) Uani 1 1 d . U . . .
C100 C 0.4637(3) 0.20776(19) 0.2296(2) 0.134(2) Uani 1 1 d . U . . .
H100 H 0.446745 0.175276 0.237301 0.161 Uiso 1 1 calc R U . . .
C101 C 0.54836(17) 0.34905(14) 0.19439(12) 0.0707(7) Uani 1 1 d . U . . .
C102 C 0.3744(3) 0.2569(2) 0.1826(2) 0.1184(17) Uani 1 1 d . U . . .
C103 C 0.3415(2) 0.31581(18) 0.15989(17) 0.0980(12) Uani 1 1 d . U . . .
H10A H 0.335053 0.341000 0.181236 0.147 Uiso 1 1 calc R U . . .
H10B H 0.297875 0.315886 0.156226 0.147 Uiso 1 1 calc R U . . .
H10C H 0.370556 0.328339 0.127600 0.147 Uiso 1 1 calc R U . . .
C104 C 0.3191(4) 0.2376(4) 0.2294(3) 0.214(4) Uani 1 1 d . U . . .
H10D H 0.337238 0.200043 0.246356 0.321 Uiso 1 1 calc R U . . .
H10E H 0.279924 0.237351 0.219438 0.321 Uiso 1 1 calc R U . . .
H10F H 0.305627 0.263376 0.251432 0.321 Uiso 1 1 calc R U . . .
C105 C 0.3960(3) 0.2222(2) 0.1454(3) 0.152(2) Uani 1 1 d . U . . .
H10G H 0.427596 0.238330 0.116250 0.229 Uiso 1 1 calc R U . . .
H10H H 0.356583 0.221023 0.136260 0.229 Uiso 1 1 calc R U . . .
H10I H 0.417978 0.184324 0.159165 0.229 Uiso 1 1 calc R U . . .
C106 C 0.81416(15) 0.55345(14) 0.08362(13) 0.0727(8) Uani 1 1 d . U . . .
C107 C 0.78982(17) 0.59176(16) 0.04512(13) 0.0827(10) Uani 1 1 d . U . . .
H107 H 0.820135 0.605706 0.015703 0.099 Uiso 1 1 calc R U . . .
C108 C 0.72099(17) 0.60912(15) 0.05040(13) 0.0787(9) Uani 1 1 d . U . . .
H108 H 0.704119 0.635515 0.024636 0.094 Uiso 1 1 calc R U . . .
C109 C 0.67662(15) 0.58828(13) 0.09296(12) 0.0684(7) Uani 1 1 d . U . . .
C110 C 0.70114(15) 0.55089(12) 0.13133(11) 0.0636(7) Uani 1 1 d . U . . .
C111 C 0.76994(15) 0.53273(12) 0.12661(12) 0.0665(7) Uani 1 1 d . U . . .
H111 H 0.786609 0.506409 0.152502 0.080 Uiso 1 1 calc R U . . .
C112 C 0.5343(2) 0.65658(17) 0.23970(16) 0.0906(10) Uani 1 1 d . U . . .
C113 C 0.5117(2) 0.69265(17) 0.20061(17) 0.1009(12) Uani 1 1 d . U . . .
H113 H 0.481742 0.727456 0.204537 0.121 Uiso 1 1 calc R U . . .
C114 C 0.53319(19) 0.67777(14) 0.15549(14) 0.0824(9) Uani 1 1 d . U . . .
H114 H 0.518375 0.702729 0.128262 0.099 Uiso 1 1 calc R U . . .
C115 C 0.57628(15) 0.62650(12) 0.14988(12) 0.0662(7) Uani 1 1 d . U . . .
C116 C 0.59917(15) 0.59040(12) 0.18926(12) 0.0660(7) Uani 1 1 d . U . . .
C117 C 0.57870(16) 0.60544(14) 0.23417(13) 0.0726(8) Uani 1 1 d . U . . .
H117 H 0.594776 0.581119 0.261122 0.087 Uiso 1 1 calc R U . . .
C118 C 0.53801(15) 0.45009(13) 0.15534(12) 0.0671(7) Uani 1 1 d . U . . .
C119 C 0.58140(15) 0.46185(12) 0.17603(11) 0.0642(7) Uani 1 1 d . U . . .
H119 H 0.597491 0.435706 0.202251 0.077 Uiso 1 1 calc R U . . .
C120 C 0.59999(14) 0.51207(12) 0.15742(11) 0.0626(6) Uani 1 1 d . U . . .
C121 C 0.57695(15) 0.55067(12) 0.11852(11) 0.0648(7) Uani 1 1 d . U . . .
C122 C 0.53217(16) 0.53937(14) 0.09919(12) 0.0718(8) Uani 1 1 d . U . . .
H122 H 0.515227 0.565709 0.073424 0.086 Uiso 1 1 calc R U . . .
C123 C 0.51289(16) 0.48860(13) 0.11855(12) 0.0691(7) Uani 1 1 d . U . . .
H123 H 0.481963 0.480538 0.106135 0.083 Uiso 1 1 calc R U . . .
C124 C 0.60104(15) 0.60349(12) 0.10355(12) 0.0675(7) Uani 1 1 d . U . . .
H124 H 0.584520 0.630223 0.075444 0.081 Uiso 1 1 calc R U . . .
O7 O 0.7807(2) 0.22697(13) 0.41864(18) 0.1291(16) Uani 0.875(3) 1 d D U P A 1
O8 O 0.86556(19) 0.26572(13) 0.39771(16) 0.0914(11) Uani 0.875(3) 1 d D U P A 1
H8A H 0.896688 0.263380 0.410066 0.137 Uiso 0.875(3) 1 calc R U P A 1
O9B O 0.7159(6) 0.5033(8) 0.2310(6) 0.110(6) Uani 0.332(3) 1 d D U P B 1
O10B O 0.6167(6) 0.4785(7) 0.2575(4) 0.090(3) Uani 0.332(3) 1 d D U P B 1
H10J H 0.634504 0.449548 0.275132 0.135 Uiso 0.332(3) 1 calc R U P B 1
C2 C 0.87260(18) 0.18031(11) 0.45545(12) 0.0696(7) Uani 0.875(3) 1 d D U P A 1
C2E C 0.6622(6) 0.5003(6) 0.2252(5) 0.069(4) Uani 0.332(3) 1 d D U P B 1
C3 C 0.8370(2) 0.22633(18) 0.42005(16) 0.0747(11) Uani 0.875(3) 1 d D U P A 1
C47 C 0.5943(3) 0.0279(2) 0.40771(19) 0.0837(19) Uani 0.566(4) 1 d G U P C 1
C46 C 0.6457(3) 0.0327(2) 0.4240(2) 0.0633(17) Uani 0.566(4) 1 d G U P C 1
H46 H 0.666887 0.063187 0.408630 0.076 Uiso 0.566(4) 1 calc R U P C 1
C45 C 0.6663(3) -0.0071(3) 0.4628(2) 0.0705(16) Uani 0.566(4) 1 d G U P C 1
C50 C 0.6354(3) -0.0517(2) 0.4853(2) 0.087(2) Uani 0.566(4) 1 d G U P C 1
H50 H 0.649398 -0.078918 0.511875 0.104 Uiso 0.566(4) 1 calc R U P C 1
C49 C 0.5839(3) -0.0565(2) 0.4690(2) 0.093(2) Uani 0.566(4) 1 d G U P C 1
C48 C 0.5633(3) -0.0167(2) 0.4302(2) 0.093(2) Uani 0.566(4) 1 d G U P C 1
H48 H 0.528171 -0.019970 0.419070 0.111 Uiso 0.566(4) 1 calc R U P C 1
C51 C 0.5495(7) -0.1095(6) 0.4933(5) 0.121(3) Uani 0.566(4) 1 d . U P C 1
C52 C 0.4758(6) -0.0869(6) 0.5043(6) 0.133(4) Uani 0.566(4) 1 d . U P C 1
H52A H 0.464933 -0.052948 0.516809 0.200 Uiso 0.566(4) 1 calc R U P C 1
H52B H 0.453072 -0.114578 0.529163 0.200 Uiso 0.566(4) 1 calc R U P C 1
H52C H 0.460788 -0.078066 0.474352 0.200 Uiso 0.566(4) 1 calc R U P C 1
C53 C 0.5612(10) -0.1376(6) 0.4541(7) 0.173(6) Uani 0.566(4) 1 d . U P C 1
H53A H 0.550324 -0.110199 0.425258 0.260 Uiso 0.566(4) 1 calc R U P C 1
H53B H 0.532748 -0.164633 0.465034 0.260 Uiso 0.566(4) 1 calc R U P C 1
H53C H 0.608599 -0.157074 0.445662 0.260 Uiso 0.566(4) 1 calc R U P C 1
C54 C 0.5677(7) -0.1383(5) 0.5372(6) 0.170(5) Uani 0.566(4) 1 d . U P C 1
H54A H 0.613850 -0.136745 0.533961 0.255 Uiso 0.566(4) 1 calc R U P C 1
H54B H 0.564845 -0.177242 0.544068 0.255 Uiso 0.566(4) 1 calc R U P C 1
H54C H 0.537075 -0.120982 0.564201 0.255 Uiso 0.566(4) 1 calc R U P C 1
C64 C 0.4958(2) 0.62142(16) 0.47421(16) 0.089(3) Uani 0.647(5) 1 d G U P D 1
C65 C 0.46408(16) 0.60986(17) 0.52400(17) 0.0931(17) Uani 0.647(5) 1 d G U P D
1
H65 H 0.421527 0.632287 0.536521 0.112 Uiso 0.647(5) 1 calc R U P D 1
C66 C 0.4947(2) 0.56550(18) 0.55549(13) 0.1001(19) Uani 0.647(5) 1 d G U P D 1
H66 H 0.472993 0.557606 0.589523 0.120 Uiso 0.647(5) 1 calc R U P D 1
C61 C 0.5569(2) 0.53269(16) 0.53717(16) 0.095(3) Uani 0.647(5) 1 d G U P D 1
C62 C 0.58862(18) 0.54425(17) 0.48738(17) 0.106(2) Uani 0.647(5) 1 d G U P D 1
H62 H 0.631174 0.521823 0.474859 0.128 Uiso 0.647(5) 1 calc R U P D 1
C63 C 0.5580(2) 0.58861(18) 0.45589(13) 0.114(2) Uani 0.647(5) 1 d G U P D 1
H63 H 0.579710 0.596504 0.421856 0.136 Uiso 0.647(5) 1 calc R U P D 1
C67B C 0.5709(2) 0.07367(17) 0.36794(15) 0.0764(15) Uani 0.566(4) 1 d G U P C 1
C68B C 0.61822(15) 0.09328(19) 0.32657(17) 0.0886(19) Uani 0.566(4) 1 d G U P C
1
H68B H 0.664763 0.077274 0.323517 0.106 Uiso 0.566(4) 1 calc R U P C 1
C69B C 0.59742(19) 0.1363(2) 0.28966(14) 0.0818(17) Uani 0.566(4) 1 d G U P C 1
H69B H 0.629751 0.149718 0.261387 0.098 Uiso 0.566(4) 1 calc R U P C 1
C70B C 0.5293(2) 0.15973(16) 0.29413(15) 0.0762(17) Uani 0.566(4) 1 d G U P C 1
C71B C 0.48201(16) 0.14012(17) 0.33550(16) 0.0823(16) Uani 0.566(4) 1 d G U P C
1
H71B H 0.435464 0.156126 0.338555 0.099 Uiso 0.566(4) 1 calc R U P C 1
C72B C 0.50281(19) 0.09709(18) 0.37241(13) 0.0826(16) Uani 0.566(4) 1 d G U P C
1
H72B H 0.470474 0.083682 0.400685 0.099 Uiso 0.566(4) 1 calc R U P C 1
C80 C 1.1783(8) 0.5662(6) -0.0113(6) 0.090(3) Uani 0.443(10) 1 d . U P E 1
C81 C 1.1762(7) 0.6086(6) 0.0121(6) 0.117(5) Uani 0.443(10) 1 d . U P E 1
H81A H 1.132674 0.615990 0.036006 0.175 Uiso 0.443(10) 1 calc R U P E 1
H81B H 1.182419 0.642832 -0.012630 0.175 Uiso 0.443(10) 1 calc R U P E 1
H81C H 1.212281 0.596074 0.029009 0.175 Uiso 0.443(10) 1 calc R U P E 1
C82 C 1.2483(7) 0.5303(6) -0.0235(5) 0.085(3) Uani 0.443(10) 1 d . U P E 1
H82A H 1.257649 0.504024 0.006358 0.127 Uiso 0.443(10) 1 calc R U P E 1
H82B H 1.281032 0.553897 -0.037103 0.127 Uiso 0.443(10) 1 calc R U P E 1
H82C H 1.251715 0.509512 -0.047710 0.127 Uiso 0.443(10) 1 calc R U P E 1
C83 C 1.1644(5) 0.5961(4) -0.0628(4) 0.100(4) Uani 0.443(10) 1 d . U P E 1
H83A H 1.168166 0.568124 -0.080737 0.150 Uiso 0.443(10) 1 calc R U P E 1
H83B H 1.197274 0.618892 -0.081478 0.150 Uiso 0.443(10) 1 calc R U P E 1
H83C H 1.118931 0.619942 -0.058323 0.150 Uiso 0.443(10) 1 calc R U P E 1
C425 C 0.64459(15) 0.53445(12) 0.17667(11) 0.0633(6) Uani 0.332(3) 1 d D U P B
1
O7B O 0.8516(10) 0.1892(7) 0.3765(5) 0.081(5) Uani 0.125(3) 1 d D U P A 2
O8B O 0.8290(18) 0.2635(8) 0.4021(12) 0.116(10) Uani 0.125(3) 1 d D U P A 2
H8B H 0.838908 0.275949 0.421680 0.174 Uiso 0.125(3) 1 calc R U P A 2
O9 O 0.6969(7) 0.5143(6) 0.2398(6) 0.094(5) Uani 0.343(3) 1 d D U P B 2
H9A H 0.705038 0.490058 0.264586 0.141 Uiso 0.343(3) 1 calc R U P B 2
O10 O 0.6930(7) 0.4430(5) 0.2142(7) 0.101(4) Uani 0.343(3) 1 d D U P B 2
C2B C 0.87260(18) 0.18031(11) 0.45545(12) 0.0696(7) Uani 0.125(3) 1 d D U P A 2
C47B C 0.6238(5) 0.0160(3) 0.3840(3) 0.105(3) Uani 0.434(4) 1 d G U P C 2
C46B C 0.6653(4) 0.0246(3) 0.4076(4) 0.077(3) Uani 0.434(4) 1 d G U P C 2
H46B H 0.683342 0.056905 0.395628 0.093 Uiso 0.434(4) 1 calc R U P C 2
C45B C 0.6803(5) -0.0142(4) 0.4488(4) 0.103(4) Uani 0.434(4) 1 d G U P C 2
C50B C 0.6538(5) -0.0614(4) 0.4664(3) 0.116(4) Uani 0.434(4) 1 d G U P C 2
H50B H 0.664054 -0.087918 0.494548 0.139 Uiso 0.434(4) 1 calc R U P C 2
C49B C 0.6124(5) -0.0700(3) 0.4428(4) 0.113(3) Uani 0.434(4) 1 d DG U P C 2
C48B C 0.5974(5) -0.0313(3) 0.4016(4) 0.113(3) Uani 0.434(4) 1 d G U P C 2
H48B H 0.569054 -0.037098 0.385438 0.136 Uiso 0.434(4) 1 calc R U P C 2
C51B C 0.5783(7) -0.1176(5) 0.4643(5) 0.122(4) Uani 0.434(4) 1 d D U P C 2
C52B C 0.5062(9) -0.0991(8) 0.4859(8) 0.140(6) Uani 0.434(4) 1 d D U P C 2
H52D H 0.499677 -0.086243 0.515658 0.210 Uiso 0.434(4) 1 calc R U P C 2
H52E H 0.484327 -0.130225 0.494155 0.210 Uiso 0.434(4) 1 calc R U P C 2
H52F H 0.486502 -0.068547 0.462210 0.210 Uiso 0.434(4) 1 calc R U P C 2
C53B C 0.5862(8) -0.1458(5) 0.4241(5) 0.123(4) Uani 0.434(4) 1 d D U P C 2
H53D H 0.562217 -0.120130 0.400199 0.185 Uiso 0.434(4) 1 calc R U P C 2
H53E H 0.567480 -0.179053 0.438105 0.185 Uiso 0.434(4) 1 calc R U P C 2
H53F H 0.633999 -0.156540 0.407734 0.185 Uiso 0.434(4) 1 calc R U P C 2
C54B C 0.6042(9) -0.1622(5) 0.5031(6) 0.132(5) Uani 0.434(4) 1 d D U P C 2
H54D H 0.650647 -0.180486 0.489149 0.198 Uiso 0.434(4) 1 calc R U P C 2
H54E H 0.576148 -0.189636 0.516061 0.198 Uiso 0.434(4) 1 calc R U P C 2
H54F H 0.602975 -0.145833 0.529679 0.198 Uiso 0.434(4) 1 calc R U P C 2
C64B C 0.4933(4) 0.6247(2) 0.4772(3) 0.085(4) Uani 0.353(5) 1 d G U P D 2
C63B C 0.5013(4) 0.5707(3) 0.4727(3) 0.080(3) Uani 0.353(5) 1 d G U P D 2
H63B H 0.487052 0.564456 0.447772 0.095 Uiso 0.353(5) 1 calc R U P D 2
C62B C 0.5303(4) 0.52580(19) 0.5047(3) 0.077(2) Uani 0.353(5) 1 d G U P D 2
H62B H 0.535759 0.488866 0.501595 0.093 Uiso 0.353(5) 1 calc R U P D 2
C61B C 0.5512(4) 0.5349(2) 0.5412(3) 0.081(4) Uani 0.353(5) 1 d G U P D 2
C66B C 0.5432(4) 0.5890(3) 0.5457(2) 0.078(2) Uani 0.353(5) 1 d G U P D 2
H66B H 0.557441 0.595239 0.570651 0.094 Uiso 0.353(5) 1 calc R U P D 2
C65B C 0.5142(4) 0.6339(2) 0.5137(3) 0.082(3) Uani 0.353(5) 1 d G U P D 2
H65J H 0.508735 0.670830 0.516828 0.098 Uiso 0.353(5) 1 calc R U P D 2
C67 C 0.6053(3) 0.06262(17) 0.3398(2) 0.081(2) Uani 0.434(4) 1 d G U P C 2
C72 C 0.5834(3) 0.1157(2) 0.34975(17) 0.085(2) Uani 0.434(4) 1 d G U P C 2
H72 H 0.585084 0.121117 0.379853 0.102 Uiso 0.434(4) 1 calc R U P C 2
C71 C 0.5591(3) 0.16069(16) 0.3156(2) 0.085(2) Uani 0.434(4) 1 d G U P C 2
H71 H 0.544165 0.196933 0.322441 0.102 Uiso 0.434(4) 1 calc R U P C 2
C70 C 0.5567(3) 0.15269(17) 0.27159(18) 0.072(2) Uani 0.434(4) 1 d G U P C 2
C69 C 0.5785(3) 0.0997(2) 0.26164(19) 0.082(2) Uani 0.434(4) 1 d G U P C 2
H69 H 0.576846 0.094200 0.231532 0.098 Uiso 0.434(4) 1 calc R U P C 2
C68 C 0.6028(3) 0.05463(15) 0.2957(2) 0.093(3) Uani 0.434(4) 1 d G U P C 2
H68 H 0.617764 0.018383 0.288944 0.111 Uiso 0.434(4) 1 calc R U P C 2
C80B C 1.1656(7) 0.5774(6) 0.0133(7) 0.118(4) Uani 0.557(10) 1 d . U P E 2
C81B C 1.1879(6) 0.5824(5) 0.0527(7) 0.145(4) Uani 0.557(10) 1 d . U P E 2
H81D H 1.149286 0.587952 0.081003 0.218 Uiso 0.557(10) 1 calc R U P E 2
H81E H 1.209068 0.614297 0.041899 0.218 Uiso 0.557(10) 1 calc R U P E 2
H81F H 1.220588 0.548325 0.062144 0.218 Uiso 0.557(10) 1 calc R U P E 2
C82B C 1.2280(9) 0.5490(6) -0.0189(7) 0.148(5) Uani 0.557(10) 1 d . U P E 2
H82D H 1.255078 0.520397 0.001556 0.222 Uiso 0.557(10) 1 calc R U P E 2
H82E H 1.254171 0.576455 -0.040039 0.222 Uiso 0.557(10) 1 calc R U P E 2
H82F H 1.215670 0.531620 -0.039307 0.222 Uiso 0.557(10) 1 calc R U P E 2
C83B C 1.1389(5) 0.6336(4) -0.0160(6) 0.163(6) Uani 0.557(10) 1 d . U P E 2
H83D H 1.107719 0.629983 -0.032320 0.244 Uiso 0.557(10) 1 calc R U P E 2
H83E H 1.176352 0.647824 -0.040712 0.244 Uiso 0.557(10) 1 calc R U P E 2
H83F H 1.115228 0.659472 0.006021 0.244 Uiso 0.557(10) 1 calc R U P E 2
C125 C 0.64459(15) 0.53445(12) 0.17667(11) 0.0633(6) Uani 0.343(3) 1 d D U P B
2
C126 C 0.6803(7) 0.4932(5) 0.2139(5) 0.061(3) Uani 0.343(3) 1 d D U P B 2
C131 C 0.8500(11) 0.2117(8) 0.4095(7) 0.078(6) Uani 0.125(3) 1 d D U P A 2
O9C O 0.6381(11) 0.4881(7) 0.2623(5) 0.132(6) Uani 0.325(3) 1 d D U P B 3
H9C H 0.659818 0.462021 0.279850 0.198 Uiso 0.325(3) 1 calc R U P B 3
O10C O 0.7155(6) 0.4494(6) 0.2085(7) 0.115(7) Uani 0.325(3) 1 d D U P B 3
C2I C 0.6669(8) 0.4884(7) 0.2182(5) 0.076(4) Uani 0.325(3) 1 d D U P B 3
C525 C 0.64459(15) 0.53445(12) 0.17667(11) 0.0633(6) Uani 0.325(3) 1 d D U P B
3
O201 O 0.62044(12) 0.57228(10) 0.82895(9) 0.0839(6) Uani 1 1 d . U . . .
O204 O 1.1502(2) 0.2929(2) 0.48632(14) 0.1594(19) Uani 1 1 d . U . . .
O205 O 0.77925(14) 0.10824(13) 0.70278(14) 0.1122(10) Uani 1 1 d . U . . .
N201 N 0.70398(14) 0.49561(11) 0.83069(10) 0.0722(6) Uani 1 1 d . U . . .
H201 H 0.742214 0.477824 0.814120 0.087 Uiso 1 1 calc R U . . .
N204 N 1.08357(18) 0.27220(17) 0.56396(13) 0.1022(11) Uani 1 1 d . U . . .
H204 H 1.058072 0.286843 0.589221 0.123 Uiso 1 1 calc R U . . .
N205 N 0.82481(14) 0.02207(11) 0.68483(10) 0.0733(7) Uani 1 1 d . U . . .
H205 H 0.815239 -0.009691 0.687126 0.088 Uiso 1 1 calc R U . . .
C201 C 0.59393(17) 0.39064(14) 1.02744(12) 0.0746(8) Uani 1 1 d . U . . .
H20A H 0.568216 0.415370 1.051171 0.090 Uiso 1 1 calc R U . . .
C204 C 0.62396(16) 0.42229(14) 0.97697(12) 0.0713(8) Uani 1 1 d . U . . .
C205 C 0.65906(15) 0.38901(13) 0.94278(12) 0.0671(7) Uani 1 1 d . U . . .
C206 C 0.68595(15) 0.41295(13) 0.89436(12) 0.0683(7) Uani 1 1 d . U . . .
H206 H 0.708894 0.390755 0.870591 0.082 Uiso 1 1 calc R U . . .
C207 C 0.67810(15) 0.47193(12) 0.88137(11) 0.0667(7) Uani 1 1 d . U . . .
C208 C 0.64776(15) 0.50348(13) 0.91600(12) 0.0675(7) Uani 1 1 d . U . . .
H208 H 0.646062 0.542319 0.907275 0.081 Uiso 1 1 calc R U . . .
C209 C 0.61952(16) 0.47908(13) 0.96367(12) 0.0705(7) Uani 1 1 d . U . . .
H209 H 0.596979 0.501379 0.987397 0.085 Uiso 1 1 calc R U . . .
C210 C 0.55054(16) 0.35940(14) 1.01859(13) 0.0762(8) Uani 1 1 d . U . . .
C211 C 0.58609(16) 0.32359(13) 0.98599(12) 0.0699(7) Uani 1 1 d . U . . .
C212 C 0.55299(16) 0.29151(13) 0.97539(13) 0.0736(8) Uani 1 1 d . U . . .
H212 H 0.577206 0.267112 0.953593 0.088 Uiso 1 1 calc R U . . .
C213 C 0.48417(16) 0.29492(15) 0.99662(14) 0.0818(9) Uani 1 1 d . U . . .
C214 C 0.44900(18) 0.33123(17) 1.02951(15) 0.0912(11) Uani 1 1 d . U . . .
H214 H 0.402345 0.333791 1.044435 0.109 Uiso 1 1 calc R U . . .
C215 C 0.48251(17) 0.36275(16) 1.03979(13) 0.0829(9) Uani 1 1 d . U . . .
H215 H 0.458611 0.387079 1.061690 0.099 Uiso 1 1 calc R U . . .
C216 C 0.65102(16) 0.34664(13) 1.04422(12) 0.0728(8) Uani 1 1 d . U . . .
C217 C 0.68831(16) 0.31238(13) 1.01133(12) 0.0680(7) Uani 1 1 d . U . . .
C218 C 0.74305(16) 0.27035(13) 1.02156(13) 0.0714(8) Uani 1 1 d . U . . .
H218 H 0.768464 0.246620 0.999378 0.086 Uiso 1 1 calc R U . . .
C219 C 0.75960(17) 0.26398(14) 1.06511(13) 0.0767(8) Uani 1 1 d D U . . .
C220 C 0.72199(19) 0.29803(16) 1.09812(14) 0.0839(9) Uani 1 1 d . U . . .
H220 H 0.732858 0.292313 1.128275 0.101 Uiso 1 1 calc R U . . .
C221 C 0.66853(18) 0.34034(15) 1.08665(13) 0.0807(9) Uani 1 1 d . U . . .
H221 H 0.644026 0.364982 1.108193 0.097 Uiso 1 1 calc R U . . .
C222 C 0.67154(17) 0.54422(13) 0.80771(12) 0.0698(7) Uani 1 1 d . U . . .
C223 C 0.70154(19) 0.56403(14) 0.75352(13) 0.0757(8) Uani 1 1 d . U . . .
C224 C 0.76566(19) 0.53919(15) 0.72864(13) 0.0771(8) Uani 1 1 d . U . . .
H224 H 0.793155 0.509361 0.746083 0.092 Uiso 1 1 calc R U . . .
C225 C 0.7895(2) 0.55818(16) 0.67804(13) 0.0856(10) Uani 1 1 d . U . . .
C226 C 0.7474(3) 0.60326(19) 0.65423(15) 0.0984(12) Uani 1 1 d . U . . .
H226 H 0.763573 0.617488 0.620149 0.118 Uiso 1 1 calc R U . . .
C227 C 0.6861(3) 0.6268(2) 0.67709(18) 0.1095(14) Uani 1 1 d . U . . .
C228 C 0.6624(2) 0.60745(17) 0.72826(15) 0.0930(11) Uani 1 1 d . U . . .
H228 H 0.619020 0.624679 0.745197 0.112 Uiso 1 1 calc R U . . .
C229 C 0.6393(4) 0.6765(3) 0.6510(2) 0.146(2) Uani 1 1 d . U . . .
C230 C 0.6744(4) 0.6913(3) 0.5957(2) 0.178(3) Uani 1 1 d . U . . .
H23A H 0.711662 0.708268 0.591209 0.266 Uiso 1 1 calc R U . . .
H23B H 0.641939 0.717662 0.578222 0.266 Uiso 1 1 calc R U . . .
H23C H 0.691718 0.657391 0.582533 0.266 Uiso 1 1 calc R U . . .
C231 C 0.5741(5) 0.6609(5) 0.6589(4) 0.241(6) Uani 1 1 d . U . . .
H23D H 0.583372 0.624140 0.651552 0.362 Uiso 1 1 calc R U . . .
H23E H 0.548037 0.688561 0.637237 0.362 Uiso 1 1 calc R U . . .
H23F H 0.548275 0.659802 0.693179 0.362 Uiso 1 1 calc R U . . .
C232 C 0.6243(4) 0.7282(3) 0.6716(3) 0.181(3) Uani 1 1 d . U . . .
H23G H 0.592169 0.723730 0.703915 0.272 Uiso 1 1 calc R U . . .
H23H H 0.604973 0.760958 0.649334 0.272 Uiso 1 1 calc R U . . .
H23I H 0.665999 0.733156 0.674674 0.272 Uiso 1 1 calc R U . . .
C255 C 0.8535(2) 0.53056(17) 0.65043(13) 0.0908(11) Uani 1 1 d . U . . .
C256 C 0.8898(3) 0.5584(2) 0.60682(15) 0.1065(14) Uani 1 1 d . U . . .
H256 H 0.873889 0.597305 0.596015 0.128 Uiso 1 1 calc R U . . .
C257 C 0.9485(3) 0.5313(2) 0.57875(15) 0.1104(15) Uani 1 1 d . U . . .
H257 H 0.971493 0.551907 0.549021 0.133 Uiso 1 1 calc R U . . .
C258 C 0.9750(2) 0.47411(19) 0.59302(15) 0.1009(13) Uani 1 1 d . U . . .
C259 C 0.9389(2) 0.44588(18) 0.63754(14) 0.0946(12) Uani 1 1 d . U . . .
H259 H 0.955393 0.407157 0.648626 0.114 Uiso 1 1 calc R U . . .
C260 C 0.8808(2) 0.47283(16) 0.66525(14) 0.0875(10) Uani 1 1 d . U . . .
H260 H 0.858119 0.452365 0.695214 0.105 Uiso 1 1 calc R U . . .
C273 C 1.0355(2) 0.4457(2) 0.56329(15) 0.1057(14) Uani 1 1 d . U . . .
C274 C 1.0455(2) 0.3910(2) 0.55844(16) 0.1054(14) Uani 1 1 d . U . . .
H274 H 1.010614 0.371560 0.575122 0.127 Uiso 1 1 calc R U . . .
C275 C 1.1044(2) 0.3646(2) 0.53018(17) 0.1105(15) Uani 1 1 d . U . . .
C276 C 1.1553(3) 0.3936(3) 0.50641(17) 0.1208(18) Uani 1 1 d . U . . .
H276 H 1.196067 0.375543 0.487076 0.145 Uiso 1 1 calc R U . . .
C277 C 1.1495(3) 0.4467(3) 0.50959(16) 0.1197(17) Uani 1 1 d . U . . .
C278 C 1.0904(3) 0.4713(2) 0.53886(15) 0.1172(17) Uani 1 1 d . U . . .
H278 H 1.086311 0.507661 0.542803 0.141 Uiso 1 1 calc R U . . .
C279 C 1.2051(3) 0.4791(3) 0.4842(2) 0.149(2) Uani 1 1 d . U . . .
C280 C 1.1765(4) 0.5344(3) 0.4501(2) 0.162(3) Uani 1 1 d . U . . .
H28A H 1.156684 0.525623 0.428312 0.244 Uiso 1 1 calc R U . . .
H28B H 1.212941 0.553218 0.430425 0.244 Uiso 1 1 calc R U . . .
H28C H 1.141868 0.558856 0.470340 0.244 Uiso 1 1 calc R U . . .
C281 C 1.2216(4) 0.4955(4) 0.5255(2) 0.204(4) Uani 1 1 d . U . . .
H28D H 1.180509 0.516572 0.544341 0.307 Uiso 1 1 calc R U . . .
H28E H 1.254957 0.518568 0.510597 0.307 Uiso 1 1 calc R U . . .
H28F H 1.239737 0.461756 0.547380 0.307 Uiso 1 1 calc R U . . .
C282 C 1.2674(3) 0.4464(3) 0.4539(2) 0.155(3) Uani 1 1 d . U . . .
H28G H 1.286030 0.412379 0.475298 0.232 Uiso 1 1 calc R U . . .
H28H H 1.300909 0.469227 0.438402 0.232 Uiso 1 1 calc R U . . .
H28I H 1.255402 0.436587 0.428565 0.232 Uiso 1 1 calc R U . . .
C283 C 0.5871(2) 0.0732(2) 0.75511(18) 0.1053(12) Uani 1 1 d . U . . .
C284 C 0.6541(2) 0.08009(19) 0.74284(18) 0.0986(12) Uani 1 1 d . U . . .
H284 H 0.664398 0.103223 0.758131 0.118 Uiso 1 1 calc R U . . .
C285 C 0.70430(19) 0.05337(17) 0.70891(17) 0.0908(10) Uani 1 1 d . U . . .
C286 C 0.6896(2) 0.02010(17) 0.68679(18) 0.0949(11) Uani 1 1 d . U . . .
H286 H 0.724687 0.001351 0.663938 0.114 Uiso 1 1 calc R U . . .
C287 C 0.6246(2) 0.01300(19) 0.6969(2) 0.1048(13) Uani 1 1 d . U . . .
C288 C 0.5749(2) 0.0403(2) 0.7311(2) 0.1151(14) Uani 1 1 d . U . . .
H288 H 0.530225 0.035991 0.738299 0.138 Uiso 1 1 calc R U . . .
C289 C 0.6118(3) -0.0272(2) 0.6706(2) 0.1289(18) Uani 1 1 d . U . . .
C290 C 0.6178(5) -0.0835(3) 0.7045(3) 0.191(4) Uani 1 1 d . U . . .
H29A H 0.664773 -0.098921 0.705786 0.286 Uiso 1 1 calc R U . . .
H29B H 0.603100 -0.108311 0.692383 0.286 Uiso 1 1 calc R U . . .
H29C H 0.589526 -0.080000 0.737455 0.286 Uiso 1 1 calc R U . . .
C291 C 0.5389(4) -0.0005(3) 0.6625(4) 0.189(4) Uani 1 1 d . U . . .
H29D H 0.505497 -0.003165 0.694308 0.283 Uiso 1 1 calc R U . . .
H29E H 0.530142 -0.020487 0.642274 0.283 Uiso 1 1 calc R U . . .
H29F H 0.535831 0.038755 0.645810 0.283 Uiso 1 1 calc R U . . .
C292 C 0.6610(5) -0.0326(5) 0.6251(3) 0.211(4) Uani 1 1 d . U . . .
H29G H 0.672688 0.003419 0.608267 0.316 Uiso 1 1 calc R U . . .
H29H H 0.642524 -0.044478 0.604318 0.316 Uiso 1 1 calc R U . . .
H29I H 0.701339 -0.060325 0.631385 0.316 Uiso 1 1 calc R U . . .
C303 C 1.1142(2) 0.3080(2) 0.52457(18) 0.1148(16) Uani 1 1 d . U . . .
C304 C 1.0873(2) 0.2157(2) 0.56945(16) 0.1002(12) Uani 1 1 d . U . . .
C305 C 1.0527(2) 0.1882(2) 0.61530(16) 0.1019(13) Uani 1 1 d . U . . .
H305 H 1.026302 0.209118 0.639521 0.122 Uiso 1 1 calc R U . . .
C306 C 1.0561(2) 0.1319(2) 0.62582(15) 0.0960(12) Uani 1 1 d . U . . .
C307 C 1.0950(2) 0.1011(2) 0.58919(16) 0.0942(11) Uani 1 1 d . U . . .
C308 C 1.1276(2) 0.1279(2) 0.54426(15) 0.0967(11) Uani 1 1 d . U . . .
H308 H 1.152459 0.107309 0.519555 0.116 Uiso 1 1 calc R U . . .
C309 C 1.1251(2) 0.1844(2) 0.53423(16) 0.1023(13) Uani 1 1 d . U . . .
H309 H 1.149103 0.201779 0.503198 0.123 Uiso 1 1 calc R U . . .
C310 C 0.77316(19) 0.06290(16) 0.69809(16) 0.0859(10) Uani 1 1 d . U . . .
C311 C 0.89369(17) 0.02397(12) 0.66739(12) 0.0681(7) Uani 1 1 d . U . . .
C312 C 0.91974(17) 0.05916(13) 0.68182(13) 0.0719(8) Uani 1 1 d . U . . .
H312 H 0.892147 0.080861 0.705201 0.086 Uiso 1 1 calc R U . . .
C313 C 0.98647(19) 0.06116(16) 0.66099(14) 0.0804(9) Uani 1 1 d . U . . .
C314 C 1.02721(18) 0.03027(16) 0.62578(13) 0.0782(8) Uani 1 1 d . U . . .
C315 C 1.00201(19) -0.00643(13) 0.61459(13) 0.0746(8) Uani 1 1 d . U . . .
H315 H 1.030225 -0.029658 0.592590 0.090 Uiso 1 1 calc R U . . .
C316 C 0.93604(18) -0.00933(12) 0.63529(12) 0.0699(7) Uani 1 1 d . U . . .
H316 H 0.919025 -0.034808 0.627417 0.084 Uiso 1 1 calc R U . . .
C318 C 1.1565(3) -0.0067(4) 0.7399(2) 0.147(2) Uani 1 1 d D U . . .
C319 C 1.1014(3) 0.0356(3) 0.73365(18) 0.1246(17) Uani 1 1 d . U . . .
H319 H 1.075285 0.054147 0.759530 0.149 Uiso 1 1 calc R U . . .
C320 C 1.0843(2) 0.0508(2) 0.68972(16) 0.1052(13) Uani 1 1 d . U . . .
C321 C 1.1232(2) 0.0217(2) 0.65259(16) 0.1050(13) Uani 1 1 d . U . . .
C322 C 1.1769(2) -0.0213(3) 0.65942(19) 0.137(2) Uani 1 1 d . U . . .
H322 H 1.202398 -0.040018 0.633548 0.164 Uiso 1 1 calc R U . . .
C323 C 1.1945(3) -0.0378(4) 0.7033(2) 0.166(3) Uani 1 1 d . U . . .
H323 H 1.230579 -0.068671 0.708856 0.199 Uiso 1 1 calc R U . . .
C324 C 1.09852(19) 0.03871(19) 0.60714(15) 0.0898(10) Uani 1 1 d . U . . .
H324 H 1.127229 0.016923 0.581656 0.108 Uiso 1 1 calc R U . . .
O202 O 0.3491(7) 0.2712(5) 1.0271(5) 0.078(2) Uani 0.474(4) 1 d . U P F 1
O203 O 0.8770(2) 0.2062(2) 1.0022(2) 0.1088(18) Uani 0.554(3) 1 d D U P G 1
O206 O 1.2451(4) -0.1204(5) 0.7828(3) 0.144(3) Uani 0.554(3) 1 d D U P G 1
O207 O 0.7518(3) 0.29820(16) 0.89852(19) 0.133(2) Uani 0.757(3) 1 d D U P H 1
O208 O 0.69724(17) 0.23616(13) 0.94771(16) 0.0950(11) Uani 0.757(3) 1 d D U P H
1
H20B H 0.728590 0.215333 0.931200 0.143 Uiso 0.757(3) 1 calc R U P H 1
O209 O 0.9671(4) 0.1223(4) 0.7510(2) 0.161(3) Uani 0.749(3) 1 d D U P I 1
H20C H 0.963352 0.150600 0.761264 0.242 Uiso 0.749(3) 1 calc R U P I 1
O210 O 0.9263(2) 0.17158(18) 0.69025(18) 0.1063(13) Uani 0.749(3) 1 d D U P I 1
N202 N 0.4599(11) 0.2543(8) 0.9848(10) 0.077(3) Uani 0.474(4) 1 d . U P F 1
H202 H 0.490897 0.230185 0.968873 0.092 Uiso 0.474(4) 1 calc R U P F 1
N203 N 0.8154(4) 0.2208(4) 1.0750(3) 0.0616(15) Uani 0.554(3) 1 d D U P G 1
H203 H 0.811717 0.207281 1.106582 0.074 Uiso 0.554(3) 1 calc R U P G 1
N206 N 1.1793(5) -0.0334(5) 0.7860(3) 0.106(3) Uani 0.554(3) 1 d D U P G 1
H20D H 1.161010 -0.011405 0.807040 0.127 Uiso 0.554(3) 1 calc R U P G 1
C202 C 0.66076(15) 0.32652(12) 0.96506(12) 0.0685(7) Uani 0.757(3) 1 d D U P H
1
C203 C 0.7054(3) 0.2850(3) 0.9329(2) 0.0716(14) Uani 0.757(3) 1 d D U P H 1
C233 C 0.3919(7) 0.2487(5) 0.9958(6) 0.066(2) Uani 0.474(4) 1 d . U P F 1
C236 C 0.3951(3) 0.1598(3) 0.9107(3) 0.081(2) Uani 0.474(4) 1 d G U P F 1
C235 C 0.4163(3) 0.1912(3) 0.9317(4) 0.070(2) Uani 0.474(4) 1 d G U P F 1
H235 H 0.460830 0.196805 0.919442 0.084 Uiso 0.474(4) 1 calc R U P F 1
C234 C 0.3722(3) 0.2146(3) 0.9705(3) 0.0674(19) Uani 0.474(4) 1 d G U P F 1
C239 C 0.3070(3) 0.2064(3) 0.9884(2) 0.075(2) Uani 0.474(4) 1 d G U P F 1
H239 H 0.276943 0.222368 1.014973 0.089 Uiso 0.474(4) 1 calc R U P F 1
C238 C 0.2858(3) 0.1750(3) 0.9675(3) 0.093(2) Uani 0.474(4) 1 d DG U P F 1
C237 C 0.3298(3) 0.1516(3) 0.9286(3) 0.085(2) Uani 0.474(4) 1 d G U P F 1
H237 H 0.315361 0.130124 0.914340 0.102 Uiso 0.474(4) 1 calc R U P F 1
C240 C 0.2130(4) 0.1604(5) 0.9891(4) 0.106(3) Uani 0.474(4) 1 d D U P F 1
C241 C 0.1792(7) 0.1791(9) 0.9470(5) 0.121(5) Uani 0.474(4) 1 d D U P F 1
H24A H 0.181050 0.217911 0.930956 0.182 Uiso 0.474(4) 1 calc R U P F 1
H24B H 0.132226 0.176017 0.959782 0.182 Uiso 0.474(4) 1 calc R U P F 1
H24C H 0.202763 0.155409 0.923058 0.182 Uiso 0.474(4) 1 calc R U P F 1
C242 C 0.1706(8) 0.1794(6) 1.0344(5) 0.102(4) Uani 0.474(4) 1 d D U P F 1
H24D H 0.189730 0.157701 1.062034 0.153 Uiso 0.474(4) 1 calc R U P F 1
H24E H 0.125016 0.174226 1.040960 0.153 Uiso 0.474(4) 1 calc R U P F 1
H24F H 0.168847 0.218961 1.030288 0.153 Uiso 0.474(4) 1 calc R U P F 1
C243 C 0.2217(6) 0.0974(5) 1.0046(5) 0.128(4) Uani 0.474(4) 1 d D U P F 1
H24G H 0.210420 0.083977 0.981007 0.191 Uiso 0.474(4) 1 calc R U P F 1
H24H H 0.191796 0.087785 1.037283 0.191 Uiso 0.474(4) 1 calc R U P F 1
H24I H 0.268436 0.079985 1.005639 0.191 Uiso 0.474(4) 1 calc R U P F 1
C244 C 0.8670(3) 0.1985(3) 1.0496(3) 0.0841(17) Uani 0.554(3) 1 d D U P G 1
C247 C 1.0211(2) 0.0803(2) 1.0624(2) 0.0749(17) Uani 0.554(3) 1 d DG U P G 1
C246 C 0.9670(2) 0.1172(2) 1.04598(16) 0.0813(17) Uani 0.554(3) 1 d DG U P G 1
H246 H 0.960014 0.116289 1.015975 0.098 Uiso 0.554(3) 1 calc R U P G 1
C245 C 0.9231(2) 0.1553(2) 1.0735(2) 0.0828(19) Uani 0.554(3) 1 d DG U P G 1
C250 C 0.9333(2) 0.1566(2) 1.1174(2) 0.0845(19) Uani 0.554(3) 1 d DG U P G 1
H250 H 0.903323 0.182671 1.136196 0.101 Uiso 0.554(3) 1 calc R U P G 1
C249 C 0.9874(3) 0.1198(3) 1.13379(19) 0.092(2) Uani 0.554(3) 1 d G U P G 1
C248 C 1.0313(3) 0.0816(3) 1.1063(2) 0.087(2) Uani 0.554(3) 1 d G U P G 1
H248 H 1.068229 0.056429 1.117491 0.104 Uiso 0.554(3) 1 calc R U P G 1
C261 C 0.4409(3) 0.1363(2) 0.8691(2) 0.081(2) Uani 0.474(4) 1 d G U P F 1
C266 C 0.4866(3) 0.16660(18) 0.8359(3) 0.100(3) Uani 0.474(4) 1 d G U P F 1
H266 H 0.485834 0.202215 0.839705 0.120 Uiso 0.474(4) 1 calc R U P F 1
C265 C 0.5334(3) 0.1448(2) 0.7971(2) 0.102(3) Uani 0.474(4) 1 d G U P F 1
H265 H 0.564608 0.165503 0.774435 0.122 Uiso 0.474(4) 1 calc R U P F 1
C264 C 0.5344(2) 0.0927(2) 0.79156(19) 0.090(3) Uani 0.474(4) 1 d G U P F 1
C263 C 0.4887(3) 0.06238(18) 0.8248(2) 0.0772(18) Uani 0.474(4) 1 d G U P F 1
H263 H 0.489473 0.026763 0.820955 0.093 Uiso 0.474(4) 1 calc R U P F 1
C262 C 0.4419(2) 0.0842(2) 0.86353(19) 0.0807(19) Uani 0.474(4) 1 d G U P F 1
H262 H 0.410698 0.063473 0.886225 0.097 Uiso 0.474(4) 1 calc R U P F 1
C267 C 1.0688(2) 0.0370(2) 1.0318(2) 0.096(2) Uani 0.554(3) 1 d DG U P G 1
C272 C 1.1376(2) 0.0274(2) 1.0262(2) 0.102(2) Uani 0.554(3) 1 d G U P G 1
H272 H 1.153856 0.043122 1.044350 0.123 Uiso 0.554(3) 1 calc R U P G 1
C271 C 1.18250(17) -0.0053(2) 0.9940(2) 0.096(2) Uani 0.554(3) 1 d G U P G 1
H271 H 1.229485 -0.011848 0.990149 0.115 Uiso 0.554(3) 1 calc R U P G 1
C270 C 1.1587(2) -0.0283(2) 0.96743(18) 0.0840(19) Uani 0.554(3) 1 d DG U P G 1
C269 C 1.0899(2) -0.0187(2) 0.9731(2) 0.096(2) Uani 0.554(3) 1 d G U P G 1
H269 H 1.073644 -0.034451 0.954912 0.115 Uiso 0.554(3) 1 calc R U P G 1
C268 C 1.04500(16) 0.0139(2) 1.0053(2) 0.0954(19) Uani 0.554(3) 1 d G U P G 1
H268 H 0.998013 0.020519 1.009113 0.114 Uiso 0.554(3) 1 calc R U P G 1
C295 C 1.2351(3) -0.0858(3) 0.8514(2) 0.099(2) Uani 0.554(3) 1 d DG U P G 1
C294 C 1.1904(3) -0.0586(3) 0.8876(2) 0.085(2) Uani 0.554(3) 1 d DG U P G 1
H294 H 1.146982 -0.038271 0.883879 0.102 Uiso 0.554(3) 1 calc R U P G 1
C293 C 1.2091(3) -0.0610(3) 0.9293(2) 0.0839(19) Uani 0.554(3) 1 d DG U P G 1
C298 C 1.2726(3) -0.0907(3) 0.9347(2) 0.082(2) Uani 0.554(3) 1 d DG U P G 1
H298 H 1.285450 -0.092314 0.963214 0.098 Uiso 0.554(3) 1 calc R U P G 1
C297 C 1.3174(2) -0.1179(3) 0.8985(2) 0.0839(18) Uani 0.554(3) 1 d DG U P G 1
C296 C 1.2986(3) -0.1155(3) 0.8568(2) 0.095(2) Uani 0.554(3) 1 d DG U P G 1
H296 H 1.329200 -0.134129 0.832062 0.114 Uiso 0.554(3) 1 calc R U P G 1
C299 C 1.3893(4) -0.1476(3) 0.9009(3) 0.088(2) Uani 0.554(3) 1 d D U P G 1
C300 C 1.4067(5) -0.2085(3) 0.8953(4) 0.100(3) Uani 0.554(3) 1 d D U P G 1
H30A H 1.376933 -0.229314 0.922214 0.150 Uiso 0.554(3) 1 calc R U P G 1
H30B H 1.453539 -0.225533 0.896321 0.150 Uiso 0.554(3) 1 calc R U P G 1
H30C H 1.400783 -0.209143 0.863891 0.150 Uiso 0.554(3) 1 calc R U P G 1
C301 C 1.4397(5) -0.1150(4) 0.8609(6) 0.128(4) Uani 0.554(3) 1 d D U P G 1
H30D H 1.431430 -0.109256 0.828762 0.192 Uiso 0.554(3) 1 calc R U P G 1
H30E H 1.485799 -0.136493 0.860298 0.192 Uiso 0.554(3) 1 calc R U P G 1
H30F H 1.433712 -0.078898 0.868401 0.192 Uiso 0.554(3) 1 calc R U P G 1
C302 C 1.3957(11) -0.1520(6) 0.9548(5) 0.189(8) Uani 0.554(3) 1 d D U P G 1
H30G H 1.394827 -0.115095 0.958401 0.283 Uiso 0.554(3) 1 calc R U P G 1
H30H H 1.438240 -0.177568 0.959367 0.283 Uiso 0.554(3) 1 calc R U P G 1
H30I H 1.358130 -0.166064 0.979459 0.283 Uiso 0.554(3) 1 calc R U P G 1
C317 C 1.2172(6) -0.0784(7) 0.8049(4) 0.109(3) Uani 0.554(3) 1 d D U P G 1
C325 C 1.0240(2) 0.0964(2) 0.67354(15) 0.0953(11) Uani 0.749(3) 1 d D U P I 1
C326 C 0.9685(3) 0.1357(3) 0.7079(2) 0.0922(15) Uani 0.749(3) 1 d D U P I 1
C651 C 0.9974(6) 0.1229(5) 1.1839(5) 0.109(3) Uani 0.554(3) 1 d . U P G 1
C652 C 0.9446(9) 0.1654(9) 1.2068(6) 0.199(6) Uani 0.554(3) 1 d . U P G 1
H65A H 0.956325 0.201731 1.192743 0.298 Uiso 0.554(3) 1 calc R U P G 1
H65B H 0.940302 0.155940 1.242262 0.298 Uiso 0.554(3) 1 calc R U P G 1
H65C H 0.901797 0.166880 1.200914 0.298 Uiso 0.554(3) 1 calc R U P G 1
C653 C 1.0602(8) 0.1408(7) 1.1729(5) 0.154(4) Uani 0.554(3) 1 d . U P G 1
H65D H 1.059945 0.174865 1.147126 0.232 Uiso 0.554(3) 1 calc R U P G 1
H65E H 1.098429 0.111409 1.161739 0.232 Uiso 0.554(3) 1 calc R U P G 1
H65F H 1.064278 0.148164 1.202597 0.232 Uiso 0.554(3) 1 calc R U P G 1
C654 C 0.9893(9) 0.0720(7) 1.2188(5) 0.166(5) Uani 0.554(3) 1 d . U P G 1
H65G H 0.979390 0.077979 1.252051 0.249 Uiso 0.554(3) 1 calc R U P G 1
H65H H 1.030813 0.043350 1.212574 0.249 Uiso 0.554(3) 1 calc R U P G 1
H65I H 0.952085 0.059808 1.215760 0.249 Uiso 0.554(3) 1 calc R U P G 1
O602 O 0.3440(6) 0.2913(4) 1.0324(5) 0.082(2) Uani 0.526(4) 1 d . U P F 2
O603 O 0.7851(3) 0.2048(2) 1.1836(3) 0.109(2) Uani 0.446(3) 1 d D U P G 2
O606 O 1.2132(10) -0.0947(4) 0.7893(6) 0.158(5) Uani 0.446(3) 1 d D U P G 2
N602 N 0.4498(10) 0.2670(7) 0.9823(10) 0.077(3) Uani 0.526(4) 1 d . U P F 2
H602 H 0.472048 0.249228 0.958432 0.092 Uiso 0.526(4) 1 calc R U P F 2
N603 N 0.8153(8) 0.2242(8) 1.0869(6) 0.115(5) Uani 0.446(3) 1 d D U P G 2
H603 H 0.847697 0.206221 1.066117 0.138 Uiso 0.446(3) 1 calc R U P G 2
N606 N 1.1621(8) -0.0028(5) 0.7881(4) 0.118(3) Uani 0.446(3) 1 d D U P G 2
H606 H 1.149205 0.027777 0.799520 0.141 Uiso 0.446(3) 1 calc R U P G 2
C251 C 1.0144(8) 0.1160(6) 1.2063(6) 0.125(4) Uani 0.446(3) 1 d . U P G 2
C252 C 1.0199(10) 0.1748(7) 1.2020(8) 0.162(6) Uani 0.446(3) 1 d . U P G 2
H25A H 1.020617 0.178973 1.233868 0.243 Uiso 0.446(3) 1 calc R U P G 2
H25B H 0.981250 0.201553 1.191756 0.243 Uiso 0.446(3) 1 calc R U P G 2
H25C H 1.061494 0.181868 1.177576 0.243 Uiso 0.446(3) 1 calc R U P G 2
C253 C 1.0709(10) 0.0736(7) 1.2076(6) 0.173(7) Uani 0.446(3) 1 d . U P G 2
H25D H 1.105117 0.079832 1.176506 0.260 Uiso 0.446(3) 1 calc R U P G 2
H25E H 1.059284 0.037945 1.212497 0.260 Uiso 0.446(3) 1 calc R U P G 2
H25F H 1.088503 0.072764 1.234675 0.260 Uiso 0.446(3) 1 calc R U P G 2
C254 C 0.9593(11) 0.1030(8) 1.2445(7) 0.175(7) Uani 0.446(3) 1 d . U P G 2
H25G H 0.953582 0.120972 1.271156 0.262 Uiso 0.446(3) 1 calc R U P G 2
H25H H 0.966858 0.062579 1.256636 0.262 Uiso 0.446(3) 1 calc R U P G 2
H25I H 0.918658 0.116443 1.232401 0.262 Uiso 0.446(3) 1 calc R U P G 2
C633 C 0.3854(8) 0.2656(5) 1.0024(6) 0.067(2) Uani 0.526(4) 1 d . U P F 2
C636 C 0.3870(3) 0.1803(3) 0.9160(3) 0.081(2) Uani 0.526(4) 1 d G U P F 2
C637 C 0.3191(3) 0.1803(2) 0.9282(2) 0.0810(19) Uani 0.526(4) 1 d G U P F 2
H637 H 0.303503 0.162170 0.911511 0.097 Uiso 0.526(4) 1 calc R U P F 2
C638 C 0.2740(2) 0.2070(2) 0.9647(2) 0.0804(18) Uani 0.526(4) 1 d DG U P F 2
C639 C 0.2968(3) 0.2335(2) 0.9890(2) 0.0732(18) Uani 0.526(4) 1 d G U P F 2
H639 H 0.266005 0.251739 1.014012 0.088 Uiso 0.526(4) 1 calc R U P F 2
C634 C 0.3647(3) 0.2335(3) 0.9769(3) 0.073(2) Uani 0.526(4) 1 d G U P F 2
C635 C 0.4098(2) 0.2068(3) 0.9404(3) 0.076(2) Uani 0.526(4) 1 d G U P F 2
H635 H 0.456232 0.206782 0.932057 0.091 Uiso 0.526(4) 1 calc R U P F 2
C640 C 0.1994(3) 0.2059(3) 0.9771(3) 0.0859(19) Uani 0.526(4) 1 d D U P F 2
C641 C 0.1621(5) 0.2621(5) 0.9623(6) 0.182(7) Uani 0.526(4) 1 d D U P F 2
H64A H 0.116190 0.261279 0.963923 0.274 Uiso 0.526(4) 1 calc R U P F 2
H64B H 0.184273 0.278088 0.928537 0.274 Uiso 0.526(4) 1 calc R U P F 2
H64C H 0.160473 0.284952 0.984260 0.274 Uiso 0.526(4) 1 calc R U P F 2
C642 C 0.1758(8) 0.1847(11) 1.0275(7) 0.234(11) Uani 0.526(4) 1 d D U P F 2
H64D H 0.199656 0.194799 1.045842 0.351 Uiso 0.526(4) 1 calc R U P F 2
H64E H 0.183821 0.144055 1.033704 0.351 Uiso 0.526(4) 1 calc R U P F 2
H64F H 0.127512 0.200453 1.038157 0.351 Uiso 0.526(4) 1 calc R U P F 2
C643 C 0.1855(13) 0.1722(11) 0.9491(10) 0.225(10) Uani 0.526(4) 1 d D U P F 2
H64G H 0.217777 0.136218 0.950433 0.338 Uiso 0.526(4) 1 calc R U P F 2
H64H H 0.189721 0.192293 0.914884 0.338 Uiso 0.526(4) 1 calc R U P F 2
H64I H 0.139730 0.166211 0.963790 0.338 Uiso 0.526(4) 1 calc R U P F 2
C644 C 0.8242(7) 0.2117(9) 1.1310(4) 0.218(8) Uani 0.446(3) 1 d D U P G 2
C647 C 1.0036(4) 0.0978(4) 1.0812(3) 0.119(3) Uani 0.446(3) 1 d DG U P G 2
C648 C 1.0283(4) 0.0890(4) 1.1216(4) 0.113(4) Uani 0.446(3) 1 d G U P G 2
H648 H 1.069088 0.062430 1.124348 0.135 Uiso 0.446(3) 1 calc R U P G 2
C649 C 0.9934(4) 0.1190(4) 1.1580(3) 0.110(3) Uani 0.446(3) 1 d G U P G 2
C650 C 0.9338(4) 0.1579(3) 1.1540(3) 0.113(3) Uani 0.446(3) 1 d DG U P G 2
H650 H 0.909957 0.178406 1.178948 0.136 Uiso 0.446(3) 1 calc R U P G 2
C645 C 0.9091(3) 0.1667(4) 1.1136(3) 0.110(3) Uani 0.446(3) 1 d DG U P G 2
C646 C 0.9440(4) 0.1366(4) 1.0772(3) 0.111(3) Uani 0.446(3) 1 d DG U P G 2
H646 H 0.927101 0.142627 1.049540 0.134 Uiso 0.446(3) 1 calc R U P G 2
C661 C 0.4382(2) 0.1551(3) 0.8731(2) 0.084(2) Uani 0.526(4) 1 d G U P F 2
C666 C 0.5042(3) 0.1327(3) 0.87613(19) 0.102(2) Uani 0.526(4) 1 d G U P F 2
H666 H 0.516854 0.132906 0.904178 0.123 Uiso 0.526(4) 1 calc R U P F 2
C665 C 0.5519(2) 0.1101(3) 0.8381(2) 0.107(2) Uani 0.526(4) 1 d G U P F 2
H665 H 0.597011 0.094747 0.840194 0.128 Uiso 0.526(4) 1 calc R U P F 2
C664 C 0.5334(3) 0.1098(3) 0.7971(2) 0.104(3) Uani 0.526(4) 1 d G U P F 2
C663 C 0.4674(3) 0.1322(3) 0.7941(2) 0.114(3) Uani 0.526(4) 1 d G U P F 2
H663 H 0.454745 0.132042 0.766013 0.137 Uiso 0.526(4) 1 calc R U P F 2
C662 C 0.4197(2) 0.1549(3) 0.8321(2) 0.105(2) Uani 0.526(4) 1 d G U P F 2
H662 H 0.374587 0.170201 0.829997 0.126 Uiso 0.526(4) 1 calc R U P F 2
C667 C 1.0536(3) 0.0588(3) 1.0411(2) 0.098(3) Uani 0.446(3) 1 d DG U P G 2
C668 C 1.0600(3) 0.0818(2) 0.9914(3) 0.111(3) Uani 0.446(3) 1 d G U P G 2
H668 H 1.035810 0.118499 0.981029 0.134 Uiso 0.446(3) 1 calc R U P G 2
C669 C 1.1018(4) 0.0509(3) 0.95682(19) 0.113(3) Uani 0.446(3) 1 d G U P G 2
H669 H 1.106148 0.066611 0.922826 0.136 Uiso 0.446(3) 1 calc R U P G 2
C670 C 1.1371(3) -0.0028(3) 0.9720(2) 0.107(3) Uani 0.446(3) 1 d DG U P G 2
C671 C 1.1307(3) -0.0258(2) 1.0217(3) 0.104(3) Uani 0.446(3) 1 d G U P G 2
H671 H 1.154905 -0.062536 1.032066 0.125 Uiso 0.446(3) 1 calc R U P G 2
C672 C 1.0889(3) 0.0050(3) 1.05628(19) 0.107(3) Uani 0.446(3) 1 d G U P G 2
H672 H 1.084568 -0.010647 1.090270 0.128 Uiso 0.446(3) 1 calc R U P G 2
C695 C 1.2128(6) -0.0629(5) 0.8549(3) 0.118(4) Uani 0.446(3) 1 d DG U P G 2
C694 C 1.1685(4) -0.0335(4) 0.8898(4) 0.107(3) Uani 0.446(3) 1 d DG U P G 2
H694 H 1.127236 -0.010128 0.883993 0.128 Uiso 0.446(3) 1 calc R U P G 2
C693 C 1.1846(4) -0.0383(4) 0.9331(3) 0.106(3) Uani 0.446(3) 1 d DG U P G 2
C698 C 1.2449(5) -0.0725(4) 0.9416(3) 0.108(3) Uani 0.446(3) 1 d DG U P G 2
H698 H 1.255943 -0.075796 0.971215 0.130 Uiso 0.446(3) 1 calc R U P G 2
C697 C 1.2892(5) -0.1020(4) 0.9067(4) 0.113(3) Uani 0.446(3) 1 d DG U P G 2
C696 C 1.2731(5) -0.0972(4) 0.8634(4) 0.114(3) Uani 0.446(3) 1 d DG U P G 2
H696 H 1.303396 -0.117274 0.839515 0.137 Uiso 0.446(3) 1 calc R U P G 2
C699 C 1.3588(8) -0.1308(6) 0.9104(6) 0.137(5) Uani 0.446(3) 1 d D U P G 2
C700 C 1.3830(9) -0.1853(6) 0.8892(7) 0.140(5) Uani 0.446(3) 1 d D U P G 2
H70A H 1.428908 -0.203735 0.891912 0.210 Uiso 0.446(3) 1 calc R U P G 2
H70B H 1.352938 -0.210564 0.907834 0.210 Uiso 0.446(3) 1 calc R U P G 2
H70C H 1.382247 -0.175385 0.854600 0.210 Uiso 0.446(3) 1 calc R U P G 2
C701 C 1.4120(9) -0.0946(8) 0.8751(8) 0.184(9) Uani 0.446(3) 1 d D U P G 2
H70D H 1.457295 -0.114612 0.878325 0.276 Uiso 0.446(3) 1 calc R U P G 2
H70E H 1.410442 -0.088365 0.841014 0.276 Uiso 0.446(3) 1 calc R U P G 2
H70F H 1.400739 -0.058656 0.884431 0.276 Uiso 0.446(3) 1 calc R U P G 2
C702 C 1.3996(6) -0.1461(9) 0.9521(6) 0.148(6) Uani 0.446(3) 1 d D U P G 2
H70G H 1.445866 -0.165909 0.939688 0.222 Uiso 0.446(3) 1 calc R U P G 2
H70H H 1.400044 -0.111760 0.959964 0.222 Uiso 0.446(3) 1 calc R U P G 2
H70I H 1.377447 -0.169850 0.981691 0.222 Uiso 0.446(3) 1 calc R U P G 2
C717 C 1.1894(10) -0.0528(6) 0.8109(5) 0.120(4) Uani 0.446(3) 1 d D U P G 2
O607 O 0.7467(9) 0.2646(8) 0.9223(7) 0.131(6) Uani 0.243(3) 1 d D U P H 3
O608 O 0.6630(7) 0.3055(5) 0.8905(4) 0.104(4) Uani 0.243(3) 1 d D U P H 3
H608 H 0.665250 0.274974 0.884389 0.155 Uiso 0.243(3) 1 calc R U P H 3
O609 O 1.0256(7) 0.1441(6) 0.7313(5) 0.112(4) Uani 0.251(3) 1 d D U P I 3
H609 H 0.996866 0.162228 0.751436 0.168 Uiso 0.251(3) 1 calc R U P I 3
O610 O 0.9645(11) 0.0835(9) 0.7600(6) 0.139(6) Uani 0.251(3) 1 d D U P I 3
C602 C 0.66076(15) 0.32652(12) 0.96506(12) 0.0685(7) Uani 0.243(3) 1 d D U P H
3
C603 C 0.6919(8) 0.2970(6) 0.9232(6) 0.070(4) Uani 0.243(3) 1 d D U P H 3
C725 C 1.0240(2) 0.0964(2) 0.67354(15) 0.0953(11) Uani 0.251(3) 1 d D U P I 3
C726 C 0.9999(8) 0.1105(7) 0.7235(5) 0.107(5) Uani 0.251(3) 1 d D U P I 3


_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 C22 1.235(4) . ?
O2 C33 1.224(5) . ?
O3 C44 1.214(4) . ?
O4 C79 1.226(4) . ?
O5 C90 1.232(5) . ?
O6 C101 1.224(4) . ?
N1 H1 0.8800 . ?
N1 C7 1.416(4) . ?
N1 C22 1.352(4) . ?
N2 H2 0.8800 . ?
N2 C13 1.426(4) . ?
N2 C33 1.340(5) . ?
N3 H3 0.8800 . ?
N3 C19 1.405(4) . ?
N3 C44 1.370(4) . ?
N4 H4 0.8800 . ?
N4 C79 1.349(4) . ?
N4 C106 1.431(4) . ?
N5 H5 0.8800 . ?
N5 C90 1.374(5) . ?
N5 C112 1.423(5) . ?
N6 H6 0.8800 . ?
N6 C101 1.362(4) . ?
N6 C118 1.424(4) . ?
C1 H1A 1.0000 . ?
C1 C4 1.505(5) . ?
C1 C10 1.521(4) . ?
C1 C16 1.521(5) . ?
C4 C5 1.409(4) . ?
C4 C9 1.370(5) . ?
C5 C6 1.390(5) . ?
C5 C2 1.540(5) . ?
C5 C2B 1.540(5) . ?
C6 H6A 0.9500 . ?
C6 C7 1.398(5) . ?
C7 C8 1.409(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(5) . ?
C10 C15 1.386(5) . ?
C11 C12 1.406(4) . ?
C11 C2 1.565(5) . ?
C11 C2B 1.565(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.396(5) . ?
C13 C14 1.377(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.396(4) . ?
C16 C21 1.396(4) . ?
C17 C18 1.381(4) . ?
C17 C2 1.559(4) . ?
C17 C2B 1.559(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.398(4) . ?
C19 C20 1.381(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.498(5) . ?
C23 C24 1.403(4) . ?
C23 C28 1.398(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.395(5) . ?
C25 C26 1.387(5) . ?
C25 C55 1.489(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(5) . ?
C27 C28 1.377(5) . ?
C27 C29 1.544(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.512(6) . ?
C29 C31 1.525(6) . ?
C29 C32 1.534(6) . ?
C30 H30J 0.9800 . ?
C30 H30K 0.9800 . ?
C30 H30L 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.486(5) . ?
C34 C35 1.404(5) . ?
C34 C39 1.406(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.391(5) . ?
C36 C37 1.385(6) . ?
C36 C61 1.512(5) . ?
C36 C61B 1.534(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.419(6) . ?
C38 C39 1.412(5) . ?
C38 C40 1.538(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.501(6) . ?
C40 C42 1.515(7) . ?
C40 C43 1.507(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.437(5) . ?
C44 C45B 1.564(7) . ?
C55 C56 1.415(5) . ?
C55 C60 1.358(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.366(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.383(5) . ?
C58 C59 1.395(5) . ?
C58 C73 1.482(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.385(5) . ?
C60 H60 0.9500 . ?
C73 C74 1.390(5) . ?
C73 C78 1.391(4) . ?
C74 H74 0.9500 . ?
C74 C75 1.390(5) . ?
C75 C76 1.366(6) . ?
C75 C80 1.612(15) . ?
C75 C80B 1.547(15) . ?
C76 H76 0.9500 . ?
C76 C77 1.383(5) . ?
C77 C78 1.370(4) . ?
C77 C79 1.506(4) . ?
C78 H78 0.9500 . ?
C84 C85 1.397(6) . ?
C84 C89 1.400(5) . ?
C84 C64 1.500(5) . ?
C84 C64B 1.494(7) . ?
C85 H85 0.9500 . ?
C85 C86 1.398(6) . ?
C86 C87 1.399(5) . ?
C86 C90 1.471(6) . ?
C87 H87 0.9500 . ?
C87 C88 1.367(5) . ?
C88 C89 1.381(6) . ?
C88 C91 1.546(5) . ?
C89 H89 0.9500 . ?
C91 C92 1.516(7) . ?
C91 C93 1.515(6) . ?
C91 C94 1.517(7) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C96 1.385(5) . ?
C95 C100 1.381(6) . ?
C95 C70B 1.559(5) . ?
C95 C70 1.493(5) . ?
C96 H96 0.9500 . ?
C96 C97 1.402(5) . ?
C97 C98 1.399(5) . ?
C97 C101 1.501(5) . ?
C98 H98 0.9500 . ?
C98 C99 1.391(5) . ?
C99 C100 1.399(6) . ?
C99 C102 1.529(5) . ?
C100 H100 0.9500 . ?
C102 C103 1.526(6) . ?
C102 C104 1.571(8) . ?
C102 C105 1.487(9) . ?
C103 H10A 0.9800 . ?
C103 H10B 0.9800 . ?
C103 H10C 0.9800 . ?
C104 H10D 0.9800 . ?
C104 H10E 0.9800 . ?
C104 H10F 0.9800 . ?
C105 H10G 0.9800 . ?
C105 H10H 0.9800 . ?
C105 H10I 0.9800 . ?
C106 C107 1.401(5) . ?
C106 C111 1.391(4) . ?
C107 H107 0.9500 . ?
C107 C108 1.387(5) . ?
C108 H108 0.9500 . ?
C108 C109 1.386(5) . ?
C109 C110 1.391(4) . ?
C109 C124 1.507(4) . ?
C110 C111 1.389(4) . ?
C110 C425 1.544(4) . ?
C110 C125 1.544(4) . ?
C110 C525 1.544(4) . ?
C111 H111 0.9500 . ?
C112 C113 1.377(6) . ?
C112 C117 1.398(5) . ?
C113 H113 0.9500 . ?
C113 C114 1.386(6) . ?
C114 H114 0.9500 . ?
C114 C115 1.390(4) . ?
C115 C116 1.387(4) . ?
C115 C124 1.520(5) . ?
C116 C117 1.383(5) . ?
C116 C425 1.552(4) . ?
C116 C125 1.552(4) . ?
C116 C525 1.552(4) . ?
C117 H117 0.9500 . ?
C118 C119 1.406(4) . ?
C118 C123 1.374(5) . ?
C119 H119 0.9500 . ?
C119 C120 1.374(4) . ?
C120 C121 1.400(4) . ?
C120 C425 1.563(4) . ?
C120 C125 1.563(4) . ?
C120 C525 1.563(4) . ?
C121 C122 1.398(5) . ?
C121 C124 1.496(4) . ?
C122 H122 0.9500 . ?
C122 C123 1.395(5) . ?
C123 H123 0.9500 . ?
C124 H124 1.0000 . ?
O7 C3 1.223(5) . ?
O8 H8A 0.8400 . ?
O8 C3 1.250(5) . ?
O9B C2E 1.251(12) . ?
O10B H10J 0.8400 . ?
O10B C2E 1.265(12) . ?
C2 C3 1.529(5) . ?
C2E C425 1.543(14) . ?
C47 C46 1.3900 . ?
C47 C48 1.3900 . ?
C47 C67B 1.497(5) . ?
C46 H46 0.9500 . ?
C46 C45 1.3900 . ?
C45 C50 1.3900 . ?
C50 H50 0.9500 . ?
C50 C49 1.3900 . ?
C49 C48 1.3900 . ?
C49 C51 1.619(10) . ?
C48 H48 0.9500 . ?
C51 C52 1.481(18) . ?
C51 C53 1.449(19) . ?
C51 C54 1.406(18) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C64 C65 1.3900 . ?
C64 C63 1.3900 . ?
C65 H65 0.9500 . ?
C65 C66 1.3900 . ?
C66 H66 0.9500 . ?
C66 C61 1.3900 . ?
C61 C62 1.3900 . ?
C62 H62 0.9500 . ?
C62 C63 1.3900 . ?
C63 H63 0.9500 . ?
C67B C68B 1.3900 . ?
C67B C72B 1.3900 . ?
C68B H68B 0.9500 . ?
C68B C69B 1.3900 . ?
C69B H69B 0.9500 . ?
C69B C70B 1.3900 . ?
C70B C71B 1.3900 . ?
C71B H71B 0.9500 . ?
C71B C72B 1.3900 . ?
C72B H72B 0.9500 . ?
C80 C81 1.44(2) . ?
C80 C82 1.510(17) . ?
C80 C83 1.568(17) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
O7B C131 1.255(13) . ?
O8B H8B 0.8400 . ?
O8B C131 1.252(14) . ?
O9 H9A 0.8400 . ?
O9 C126 1.237(12) . ?
O10 C126 1.237(12) . ?
C2B C131 1.510(17) . ?
C47B C46B 1.3900 . ?
C47B C48B 1.3900 . ?
C47B C67 1.563(7) . ?
C46B H46B 0.9500 . ?
C46B C45B 1.3900 . ?
C45B C50B 1.3900 . ?
C50B H50B 0.9500 . ?
C50B C49B 1.3900 . ?
C49B C48B 1.3900 . ?
C49B C51B 1.492(11) . ?
C48B H48B 0.9500 . ?
C51B C52B 1.465(13) . ?
C51B C53B 1.499(14) . ?
C51B C54B 1.486(12) . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
C64B C63B 1.3900 . ?
C64B C65B 1.3900 . ?
C63B H63B 0.9500 . ?
C63B C62B 1.3900 . ?
C62B H62B 0.9500 . ?
C62B C61B 1.3900 . ?
C61B C66B 1.3900 . ?
C66B H66B 0.9500 . ?
C66B C65B 1.3900 . ?
C65B H65J 0.9500 . ?
C67 C72 1.3900 . ?
C67 C68 1.3900 . ?
C72 H72 0.9500 . ?
C72 C71 1.3900 . ?
C71 H71 0.9500 . ?
C71 C70 1.3900 . ?
C70 C69 1.3900 . ?
C69 H69 0.9500 . ?
C69 C68 1.3900 . ?
C68 H68 0.9500 . ?
C80B C81B 1.44(2) . ?
C80B C82B 1.50(2) . ?
C80B C83B 1.506(17) . ?
C81B H81D 0.9800 . ?
C81B H81E 0.9800 . ?
C81B H81F 0.9800 . ?
C82B H82D 0.9800 . ?
C82B H82E 0.9800 . ?
C82B H82F 0.9800 . ?
C83B H83D 0.9800 . ?
C83B H83E 0.9800 . ?
C83B H83F 0.9800 . ?
C125 C126 1.520(13) . ?
O9C H9C 0.8400 . ?
O9C C2I 1.245(12) . ?
O10C C2I 1.240(12) . ?
C2I C525 1.527(15) . ?
O201 C222 1.214(4) . ?
O204 C303 1.240(5) . ?
O205 C310 1.262(5) . ?
N201 H201 0.8800 . ?
N201 C207 1.433(4) . ?
N201 C222 1.345(4) . ?
N204 H204 0.8800 . ?
N204 C303 1.372(6) . ?
N204 C304 1.395(6) . ?
N205 H205 0.8800 . ?
N205 C310 1.327(5) . ?
N205 C311 1.417(4) . ?
C201 H20A 1.0000 . ?
C201 C204 1.513(5) . ?
C201 C210 1.520(5) . ?
C201 C216 1.510(5) . ?
C204 C205 1.395(5) . ?
C204 C209 1.382(5) . ?
C205 C206 1.387(4) . ?
C205 C202 1.546(4) . ?
C205 C602 1.546(4) . ?
C206 H206 0.9500 . ?
C206 C207 1.426(4) . ?
C207 C208 1.365(4) . ?
C208 H208 0.9500 . ?
C208 C209 1.380(5) . ?
C209 H209 0.9500 . ?
C210 C211 1.407(5) . ?
C210 C215 1.384(5) . ?
C211 C212 1.389(5) . ?
C211 C202 1.544(4) . ?
C211 C602 1.544(4) . ?
C212 H212 0.9500 . ?
C212 C213 1.399(5) . ?
C213 C214 1.421(6) . ?
C213 N202 1.46(3) . ?
C213 N602 1.39(2) . ?
C214 H214 0.9500 . ?
C214 C215 1.378(6) . ?
C215 H215 0.9500 . ?
C216 C217 1.391(5) . ?
C216 C221 1.371(5) . ?
C217 C218 1.391(4) . ?
C217 C202 1.564(5) . ?
C217 C602 1.564(5) . ?
C218 H218 0.9500 . ?
C218 C219 1.391(5) . ?
C219 C220 1.391(5) . ?
C219 N203 1.419(8) . ?
C219 N603 1.513(11) . ?
C220 H220 0.9500 . ?
C220 C221 1.386(5) . ?
C221 H221 0.9500 . ?
C222 C223 1.513(5) . ?
C223 C224 1.397(5) . ?
C223 C228 1.370(5) . ?
C224 H224 0.9500 . ?
C224 C225 1.400(5) . ?
C225 C226 1.405(6) . ?
C225 C255 1.450(6) . ?
C226 H226 0.9500 . ?
C226 C227 1.324(7) . ?
C227 C228 1.416(6) . ?
C227 C229 1.552(8) . ?
C228 H228 0.9500 . ?
C229 C230 1.548(9) . ?
C229 C231 1.503(10) . ?
C229 C232 1.526(11) . ?
C230 H23A 0.9800 . ?
C230 H23B 0.9800 . ?
C230 H23C 0.9800 . ?
C231 H23D 0.9800 . ?
C231 H23E 0.9800 . ?
C231 H23F 0.9800 . ?
C232 H23G 0.9800 . ?
C232 H23H 0.9800 . ?
C232 H23I 0.9800 . ?
C255 C256 1.391(5) . ?
C255 C260 1.420(6) . ?
C256 H256 0.9500 . ?
C256 C257 1.382(7) . ?
C257 H257 0.9500 . ?
C257 C258 1.403(7) . ?
C258 C259 1.408(5) . ?
C258 C273 1.441(6) . ?
C259 H259 0.9500 . ?
C259 C260 1.369(6) . ?
C260 H260 0.9500 . ?
C273 C274 1.400(6) . ?
C273 C278 1.412(5) . ?
C274 H274 0.9500 . ?
C274 C275 1.380(6) . ?
C275 C276 1.394(5) . ?
C275 C303 1.459(7) . ?
C276 H276 0.9500 . ?
C276 C277 1.361(7) . ?
C277 C278 1.379(7) . ?
C277 C279 1.532(6) . ?
C278 H278 0.9500 . ?
C279 C280 1.571(11) . ?
C279 C281 1.564(8) . ?
C279 C282 1.516(9) . ?
C280 H28A 0.9800 . ?
C280 H28B 0.9800 . ?
C280 H28C 0.9800 . ?
C281 H28D 0.9800 . ?
C281 H28E 0.9800 . ?
C281 H28F 0.9800 . ?
C282 H28G 0.9800 . ?
C282 H28H 0.9800 . ?
C282 H28I 0.9800 . ?
C283 C284 1.423(6) . ?
C283 C288 1.372(8) . ?
C283 C264 1.372(6) . ?
C283 C664 1.692(7) . ?
C284 H284 0.9500 . ?
C284 C285 1.380(6) . ?
C285 C286 1.369(6) . ?
C285 C310 1.493(5) . ?
C286 H286 0.9500 . ?
C286 C287 1.391(6) . ?
C287 C288 1.390(8) . ?
C287 C289 1.584(8) . ?
C288 H288 0.9500 . ?
C289 C290 1.498(8) . ?
C289 C291 1.584(9) . ?
C289 C292 1.433(10) . ?
C290 H29A 0.9800 . ?
C290 H29B 0.9800 . ?
C290 H29C 0.9800 . ?
C291 H29D 0.9800 . ?
C291 H29E 0.9800 . ?
C291 H29F 0.9800 . ?
C292 H29G 0.9800 . ?
C292 H29H 0.9800 . ?
C292 H29I 0.9800 . ?
C304 C305 1.414(6) . ?
C304 C309 1.394(6) . ?
C305 H305 0.9500 . ?
C305 C306 1.375(6) . ?
C306 C307 1.419(5) . ?
C306 C325 1.516(6) . ?
C306 C725 1.516(6) . ?
C307 C308 1.373(6) . ?
C307 C324 1.527(6) . ?
C308 H308 0.9500 . ?
C308 C309 1.384(7) . ?
C309 H309 0.9500 . ?
C311 C312 1.411(5) . ?
C311 C316 1.383(5) . ?
C312 H312 0.9500 . ?
C312 C313 1.381(5) . ?
C313 C314 1.399(5) . ?
C313 C325 1.559(5) . ?
C313 C725 1.559(5) . ?
C314 C315 1.376(5) . ?
C314 C324 1.516(5) . ?
C315 H315 0.9500 . ?
C315 C316 1.371(5) . ?
C316 H316 0.9500 . ?
C318 C319 1.373(10) . ?
C318 C323 1.419(10) . ?
C318 N206 1.499(10) . ?
C318 N606 1.496(11) . ?
C319 H319 0.9500 . ?
C319 C320 1.375(7) . ?
C320 C321 1.404(6) . ?
C320 C325 1.570(7) . ?
C320 C725 1.570(7) . ?
C321 C322 1.365(8) . ?
C321 C324 1.499(6) . ?
C322 H322 0.9500 . ?
C322 C323 1.378(8) . ?
C323 H323 0.9500 . ?
C324 H324 1.0000 . ?
O202 C233 1.217(14) . ?
O203 C244 1.305(9) . ?
O206 C317 1.313(14) . ?
O207 C203 1.221(7) . ?
O208 H20B 0.8400 . ?
O208 C203 1.253(7) . ?
O209 H20C 0.8400 . ?
O209 C326 1.209(7) . ?
O210 C326 1.214(7) . ?
N202 H202 0.8800 . ?
N202 C233 1.44(3) . ?
N203 H203 0.8800 . ?
N203 C244 1.209(11) . ?
N206 H20D 0.8800 . ?
N206 C317 1.296(15) . ?
C202 C203 1.534(7) . ?
C233 C234 1.519(14) . ?
C236 C235 1.3900 . ?
C236 C237 1.3900 . ?
C236 C261 1.463(7) . ?
C235 H235 0.9500 . ?
C235 C234 1.3900 . ?
C234 C239 1.3900 . ?
C239 H239 0.9500 . ?
C239 C238 1.3900 . ?
C238 C237 1.3900 . ?
C238 C240 1.605(10) . ?
C237 H237 0.9500 . ?
C240 C241 1.526(14) . ?
C240 C242 1.478(14) . ?
C240 C243 1.523(14) . ?
C241 H24A 0.9800 . ?
C241 H24B 0.9800 . ?
C241 H24C 0.9800 . ?
C242 H24D 0.9800 . ?
C242 H24E 0.9800 . ?
C242 H24F 0.9800 . ?
C243 H24G 0.9800 . ?
C243 H24H 0.9800 . ?
C243 H24I 0.9800 . ?
C244 C245 1.578(7) . ?
C247 C246 1.3900 . ?
C247 C248 1.3900 . ?
C247 C267 1.555(5) . ?
C246 H246 0.9500 . ?
C246 C245 1.3900 . ?
C245 C250 1.3900 . ?
C250 H250 0.9500 . ?
C250 C249 1.3900 . ?
C249 C248 1.3900 . ?
C249 C651 1.585(11) . ?
C248 H248 0.9500 . ?
C261 C266 1.3900 . ?
C261 C262 1.3900 . ?
C266 H266 0.9500 . ?
C266 C265 1.3900 . ?
C265 H265 0.9500 . ?
C265 C264 1.3900 . ?
C264 C263 1.3900 . ?
C263 H263 0.9500 . ?
C263 C262 1.3900 . ?
C262 H262 0.9500 . ?
C267 C272 1.3900 . ?
C267 C268 1.3900 . ?
C272 H272 0.9500 . ?
C272 C271 1.3900 . ?
C271 H271 0.9500 . ?
C271 C270 1.3900 . ?
C270 C269 1.3900 . ?
C270 C293 1.540(5) . ?
C269 H269 0.9500 . ?
C269 C268 1.3900 . ?
C268 H268 0.9500 . ?
C295 C294 1.3900 . ?
C295 C296 1.3900 . ?
C295 C317 1.485(10) . ?
C294 H294 0.9500 . ?
C294 C293 1.3900 . ?
C293 C298 1.3900 . ?
C298 H298 0.9500 . ?
C298 C297 1.3900 . ?
C297 C296 1.3900 . ?
C297 C299 1.526(9) . ?
C296 H296 0.9500 . ?
C299 C300 1.543(10) . ?
C299 C301 1.556(11) . ?
C299 C302 1.605(12) . ?
C300 H30A 0.9800 . ?
C300 H30B 0.9800 . ?
C300 H30C 0.9800 . ?
C301 H30D 0.9800 . ?
C301 H30E 0.9800 . ?
C301 H30F 0.9800 . ?
C302 H30G 0.9800 . ?
C302 H30H 0.9800 . ?
C302 H30I 0.9800 . ?
C325 C326 1.605(7) . ?
C651 C652 1.464(18) . ?
C651 C653 1.467(16) . ?
C651 C654 1.432(18) . ?
C652 H65A 0.9800 . ?
C652 H65B 0.9800 . ?
C652 H65C 0.9800 . ?
C653 H65D 0.9800 . ?
C653 H65E 0.9800 . ?
C653 H65F 0.9800 . ?
C654 H65G 0.9800 . ?
C654 H65H 0.9800 . ?
C654 H65I 0.9800 . ?
O602 C633 1.223(15) . ?
O603 C644 1.494(11) . ?
O606 C717 1.299(16) . ?
N602 H602 0.8800 . ?
N602 C633 1.33(3) . ?
N603 H603 0.8800 . ?
N603 C644 1.307(16) . ?
N606 H606 0.8800 . ?
N606 C717 1.326(16) . ?
C251 C252 1.52(2) . ?
C251 C253 1.38(2) . ?
C251 C254 1.39(2) . ?
C251 C649 1.598(17) . ?
C252 H25A 0.9800 . ?
C252 H25B 0.9800 . ?
C252 H25C 0.9800 . ?
C253 H25D 0.9800 . ?
C253 H25E 0.9800 . ?
C253 H25F 0.9800 . ?
C254 H25G 0.9800 . ?
C254 H25H 0.9800 . ?
C254 H25I 0.9800 . ?
C633 C634 1.495(12) . ?
C636 C637 1.3900 . ?
C636 C635 1.3900 . ?
C636 C661 1.545(7) . ?
C637 H637 0.9500 . ?
C637 C638 1.3900 . ?
C638 C639 1.3900 . ?
C638 C640 1.537(7) . ?
C639 H639 0.9500 . ?
C639 C634 1.3900 . ?
C634 C635 1.3900 . ?
C635 H635 0.9500 . ?
C640 C641 1.450(11) . ?
C640 C642 1.404(16) . ?
C640 C643 1.498(17) . ?
C641 H64A 0.9800 . ?
C641 H64B 0.9800 . ?
C641 H64C 0.9800 . ?
C642 H64D 0.9800 . ?
C642 H64E 0.9800 . ?
C642 H64F 0.9800 . ?
C643 H64G 0.9800 . ?
C643 H64H 0.9800 . ?
C643 H64I 0.9800 . ?
C644 C645 1.854(13) . ?
C647 C648 1.3900 . ?
C647 C646 1.3900 . ?
C647 C667 1.669(9) . ?
C648 H648 0.9500 . ?
C648 C649 1.3900 . ?
C649 C650 1.3900 . ?
C650 H650 0.9500 . ?
C650 C645 1.3900 . ?
C645 C646 1.3900 . ?
C646 H646 0.9500 . ?
C661 C666 1.3900 . ?
C661 C662 1.3900 . ?
C666 H666 0.9500 . ?
C666 C665 1.3900 . ?
C665 H665 0.9500 . ?
C665 C664 1.3900 . ?
C664 C663 1.3900 . ?
C663 H663 0.9500 . ?
C663 C662 1.3900 . ?
C662 H662 0.9500 . ?
C667 C668 1.3900 . ?
C667 C672 1.3900 . ?
C668 H668 0.9500 . ?
C668 C669 1.3900 . ?
C669 H669 0.9500 . ?
C669 C670 1.3900 . ?
C670 C671 1.3900 . ?
C670 C693 1.577(10) . ?
C671 H671 0.9500 . ?
C671 C672 1.3900 . ?
C672 H672 0.9500 . ?
C695 C694 1.3900 . ?
C695 C696 1.3900 . ?
C695 C717 1.466(12) . ?
C694 H694 0.9500 . ?
C694 C693 1.3900 . ?
C693 C698 1.3900 . ?
C698 H698 0.9500 . ?
C698 C697 1.3900 . ?
C697 C696 1.3900 . ?
C697 C699 1.487(14) . ?
C696 H696 0.9500 . ?
C699 C700 1.579(16) . ?
C699 C701 1.604(15) . ?
C699 C702 1.625(15) . ?
C700 H70A 0.9800 . ?
C700 H70B 0.9800 . ?
C700 H70C 0.9800 . ?
C701 H70D 0.9800 . ?
C701 H70E 0.9800 . ?
C701 H70F 0.9800 . ?
C702 H70G 0.9800 . ?
C702 H70H 0.9800 . ?
C702 H70I 0.9800 . ?
O607 C603 1.225(12) . ?
O608 H608 0.8400 . ?
O608 C603 1.242(12) . ?
O609 H609 0.8400 . ?
O609 C726 1.260(12) . ?
O610 C726 1.257(12) . ?
C602 C603 1.502(15) . ?
C725 C726 1.507(13) . ?

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
C7 N1 H1 116.7 . . ?
C22 N1 H1 116.7 . . ?
C22 N1 C7 126.7(2) . . ?
C13 N2 H2 115.0 . . ?
C33 N2 H2 115.0 . . ?
C33 N2 C13 129.9(3) . . ?
C19 N3 H3 116.2 . . ?
C44 N3 H3 116.2 . . ?
C44 N3 C19 127.6(3) . . ?
C79 N4 H4 117.2 . . ?
C79 N4 C106 125.6(3) . . ?
C106 N4 H4 117.2 . . ?
C90 N5 H5 116.7 . . ?
C90 N5 C112 126.6(4) . . ?
C112 N5 H5 116.7 . . ?
C101 N6 H6 116.4 . . ?
C101 N6 C118 127.2(3) . . ?
C118 N6 H6 116.4 . . ?
C4 C1 H1A 112.9 . . ?
C4 C1 C10 107.3(3) . . ?
C4 C1 C16 105.2(3) . . ?
C10 C1 H1A 112.9 . . ?
C16 C1 H1A 112.9 . . ?
C16 C1 C10 105.1(3) . . ?
C5 C4 C1 113.3(3) . . ?
C9 C4 C1 126.6(3) . . ?
C9 C4 C5 120.1(3) . . ?
C4 C5 C2 113.2(3) . . ?
C4 C5 C2B 113.2(3) . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 C2 126.9(3) . . ?
C6 C5 C2B 126.9(3) . . ?
C5 C6 H6A 120.3 . . ?
C5 C6 C7 119.5(3) . . ?
C7 C6 H6A 120.3 . . ?
C6 C7 N1 117.6(3) . . ?
C6 C7 C8 120.5(3) . . ?
C8 C7 N1 121.9(3) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 C7 118.8(3) . . ?
C9 C8 H8 120.6 . . ?
C4 C9 C8 121.4(3) . . ?
C4 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C11 C10 C1 113.9(3) . . ?
C11 C10 C15 120.8(3) . . ?
C15 C10 C1 125.0(3) . . ?
C10 C11 C12 121.0(3) . . ?
C10 C11 C2 113.2(3) . . ?
C10 C11 C2B 113.2(3) . . ?
C12 C11 C2 125.6(3) . . ?
C12 C11 C2B 125.6(3) . . ?
C11 C12 H12 121.4 . . ?
C13 C12 C11 117.2(3) . . ?
C13 C12 H12 121.4 . . ?
C12 C13 N2 122.1(3) . . ?
C14 C13 N2 116.1(3) . . ?
C14 C13 C12 121.7(3) . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.3(3) . . ?
C15 C14 H14 119.8 . . ?
C10 C15 C14 118.9(3) . . ?
C10 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C17 C16 C1 114.6(3) . . ?
C21 C16 C1 125.8(3) . . ?
C21 C16 C17 119.5(3) . . ?
C16 C17 C2 111.8(3) . . ?
C16 C17 C2B 111.8(3) . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 C2 128.3(3) . . ?
C18 C17 C2B 128.3(3) . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.8(3) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 N3 115.8(2) . . ?
C20 C19 N3 123.4(3) . . ?
C20 C19 C18 120.8(3) . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.2(3) . . ?
C21 C20 H20 120.4 . . ?
C16 C21 H21 119.6 . . ?
C20 C21 C16 120.7(3) . . ?
C20 C21 H21 119.6 . . ?
O1 C22 N1 122.2(3) . . ?
O1 C22 C23 120.0(3) . . ?
N1 C22 C23 117.7(3) . . ?
C24 C23 C22 122.2(3) . . ?
C28 C23 C22 118.6(3) . . ?
C28 C23 C24 119.2(3) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.7(3) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C55 119.2(3) . . ?
C26 C25 C24 118.8(3) . . ?
C26 C25 C55 121.9(3) . . ?
C25 C26 H26 118.7 . . ?
C27 C26 C25 122.7(3) . . ?
C27 C26 H26 118.7 . . ?
C26 C27 C29 122.8(3) . . ?
C28 C27 C26 117.9(3) . . ?
C28 C27 C29 119.3(3) . . ?
C23 C28 H28 119.1 . . ?
C27 C28 C23 121.7(3) . . ?
C27 C28 H28 119.1 . . ?
C30 C29 C27 112.1(3) . . ?
C30 C29 C31 110.2(4) . . ?
C30 C29 C32 107.5(4) . . ?
C31 C29 C27 109.1(3) . . ?
C31 C29 C32 108.4(3) . . ?
C32 C29 C27 109.6(3) . . ?
C29 C30 H30J 109.5 . . ?
C29 C30 H30K 109.5 . . ?
C29 C30 H30L 109.5 . . ?
H30J C30 H30K 109.5 . . ?
H30J C30 H30L 109.5 . . ?
H30K C30 H30L 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O2 C33 N2 121.4(3) . . ?
O2 C33 C34 120.6(4) . . ?
N2 C33 C34 118.0(4) . . ?
C35 C34 C33 116.0(4) . . ?
C35 C34 C39 119.5(3) . . ?
C39 C34 C33 124.5(4) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.5(4) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C61 115.8(4) . . ?
C35 C36 C61B 120.9(4) . . ?
C37 C36 C35 119.9(4) . . ?
C37 C36 C61 124.1(3) . . ?
C37 C36 C61B 119.1(4) . . ?
C36 C37 H37 119.2 . . ?
C36 C37 C38 121.6(3) . . ?
C38 C37 H37 119.2 . . ?
C37 C38 C40 122.1(3) . . ?
C39 C38 C37 117.7(4) . . ?
C39 C38 C40 119.9(4) . . ?
C34 C39 C38 120.9(4) . . ?
C34 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C41 C40 C38 112.9(4) . . ?
C41 C40 C42 108.0(4) . . ?
C41 C40 C43 110.3(4) . . ?
C42 C40 C38 111.7(3) . . ?
C43 C40 C38 107.9(4) . . ?
C43 C40 C42 105.8(5) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O3 C44 N3 123.2(3) . . ?
O3 C44 C45 119.0(4) . . ?
O3 C44 C45B 119.3(4) . . ?
N3 C44 C45 117.3(4) . . ?
N3 C44 C45B 116.4(4) . . ?
C56 C55 C25 120.2(3) . . ?
C60 C55 C25 122.4(3) . . ?
C60 C55 C56 117.4(3) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 C55 120.0(3) . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 118.4 . . ?
C56 C57 C58 123.3(3) . . ?
C58 C57 H57 118.4 . . ?
C57 C58 C59 115.9(3) . . ?
C57 C58 C73 122.4(3) . . ?
C59 C58 C73 121.7(3) . . ?
C58 C59 H59 119.3 . . ?
C60 C59 C58 121.5(3) . . ?
C60 C59 H59 119.3 . . ?
C55 C60 C59 121.9(3) . . ?
C55 C60 H60 119.0 . . ?
C59 C60 H60 119.0 . . ?
C74 C73 C58 119.4(3) . . ?
C74 C73 C78 118.2(3) . . ?
C78 C73 C58 122.4(3) . . ?
C73 C74 H74 119.1 . . ?
C73 C74 C75 121.7(3) . . ?
C75 C74 H74 119.1 . . ?
C74 C75 C80 118.7(6) . . ?
C74 C75 C80B 121.3(6) . . ?
C76 C75 C74 118.0(4) . . ?
C76 C75 C80 122.2(6) . . ?
C76 C75 C80B 117.1(6) . . ?
C75 C76 H76 119.1 . . ?
C75 C76 C77 121.7(3) . . ?
C77 C76 H76 119.1 . . ?
C76 C77 C79 115.8(3) . . ?
C78 C77 C76 119.6(3) . . ?
C78 C77 C79 124.6(3) . . ?
C73 C78 H78 119.7 . . ?
C77 C78 C73 120.7(3) . . ?
C77 C78 H78 119.7 . . ?
O4 C79 N4 122.8(3) . . ?
O4 C79 C77 119.6(3) . . ?
N4 C79 C77 117.5(3) . . ?
C85 C84 C89 117.3(4) . . ?
C85 C84 C64 118.6(3) . . ?
C85 C84 C64B 123.5(4) . . ?
C89 C84 C64 124.1(4) . . ?
C89 C84 C64B 119.1(4) . . ?
C84 C85 H85 119.7 . . ?
C84 C85 C86 120.6(3) . . ?
C86 C85 H85 119.7 . . ?
C85 C86 C87 118.7(4) . . ?
C85 C86 C90 123.5(3) . . ?
C87 C86 C90 117.7(4) . . ?
C86 C87 H87 118.7 . . ?
C88 C87 C86 122.5(4) . . ?
C88 C87 H87 118.7 . . ?
C87 C88 C89 117.2(3) . . ?
C87 C88 C91 119.3(4) . . ?
C89 C88 C91 123.3(4) . . ?
C84 C89 H89 118.2 . . ?
C88 C89 C84 123.5(4) . . ?
C88 C89 H89 118.2 . . ?
O5 C90 N5 121.7(4) . . ?
O5 C90 C86 123.4(3) . . ?
N5 C90 C86 114.9(4) . . ?
C92 C91 C88 108.1(3) . . ?
C92 C91 C94 108.3(4) . . ?
C93 C91 C88 110.8(3) . . ?
C93 C91 C92 109.6(4) . . ?
C93 C91 C94 108.3(4) . . ?
C94 C91 C88 111.6(4) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C91 C94 H94A 109.5 . . ?
C91 C94 H94B 109.5 . . ?
C91 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C96 C95 C70B 118.7(4) . . ?
C96 C95 C70 115.5(4) . . ?
C100 C95 C96 118.9(4) . . ?
C100 C95 C70B 119.7(4) . . ?
C100 C95 C70 124.0(4) . . ?
C95 C96 H96 119.8 . . ?
C95 C96 C97 120.4(3) . . ?
C97 C96 H96 119.8 . . ?
C96 C97 C101 116.0(3) . . ?
C98 C97 C96 119.0(3) . . ?
C98 C97 C101 125.1(3) . . ?
C97 C98 H98 119.1 . . ?
C99 C98 C97 121.8(3) . . ?
C99 C98 H98 119.1 . . ?
C98 C99 C100 117.0(3) . . ?
C98 C99 C102 122.5(3) . . ?
C100 C99 C102 120.5(3) . . ?
C95 C100 C99 122.8(4) . . ?
C95 C100 H100 118.6 . . ?
C99 C100 H100 118.6 . . ?
O6 C101 N6 122.9(3) . . ?
O6 C101 C97 120.7(3) . . ?
N6 C101 C97 116.4(3) . . ?
C99 C102 C104 107.5(4) . . ?
C103 C102 C99 112.1(4) . . ?
C103 C102 C104 105.0(5) . . ?
C105 C102 C99 110.1(5) . . ?
C105 C102 C103 108.3(4) . . ?
C105 C102 C104 113.8(5) . . ?
C102 C103 H10A 109.5 . . ?
C102 C103 H10B 109.5 . . ?
C102 C103 H10C 109.5 . . ?
H10A C103 H10B 109.5 . . ?
H10A C103 H10C 109.5 . . ?
H10B C103 H10C 109.5 . . ?
C102 C104 H10D 109.5 . . ?
C102 C104 H10E 109.5 . . ?
C102 C104 H10F 109.5 . . ?
H10D C104 H10E 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
C102 C105 H10G 109.5 . . ?
C102 C105 H10H 109.5 . . ?
C102 C105 H10I 109.5 . . ?
H10G C105 H10H 109.5 . . ?
H10G C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
C107 C106 N4 122.0(3) . . ?
C111 C106 N4 117.4(3) . . ?
C111 C106 C107 120.5(3) . . ?
C106 C107 H107 120.4 . . ?
C108 C107 C106 119.3(3) . . ?
C108 C107 H107 120.4 . . ?
C107 C108 H108 119.7 . . ?
C109 C108 C107 120.6(3) . . ?
C109 C108 H108 119.7 . . ?
C108 C109 C110 119.8(3) . . ?
C108 C109 C124 126.1(3) . . ?
C110 C109 C124 114.1(3) . . ?
C109 C110 C425 112.7(3) . . ?
C109 C110 C125 112.7(3) . . ?
C109 C110 C525 112.7(3) . . ?
C111 C110 C109 120.5(3) . . ?
C111 C110 C425 126.8(3) . . ?
C111 C110 C125 126.8(3) . . ?
C111 C110 C525 126.8(3) . . ?
C106 C111 H111 120.3 . . ?
C110 C111 C106 119.4(3) . . ?
C110 C111 H111 120.3 . . ?
C113 C112 N5 123.2(3) . . ?
C113 C112 C117 120.6(4) . . ?
C117 C112 N5 116.1(4) . . ?
C112 C113 H113 120.3 . . ?
C112 C113 C114 119.5(3) . . ?
C114 C113 H113 120.3 . . ?
C113 C114 H114 119.8 . . ?
C113 C114 C115 120.3(4) . . ?
C115 C114 H114 119.8 . . ?
C114 C115 C124 126.1(3) . . ?
C116 C115 C114 120.1(3) . . ?
C116 C115 C124 113.8(2) . . ?
C115 C116 C425 112.8(3) . . ?
C115 C116 C125 112.8(3) . . ?
C115 C116 C525 112.8(3) . . ?
C117 C116 C115 119.8(3) . . ?
C117 C116 C425 127.4(3) . . ?
C117 C116 C125 127.4(3) . . ?
C117 C116 C525 127.4(3) . . ?
C112 C117 H117 120.2 . . ?
C116 C117 C112 119.7(3) . . ?
C116 C117 H117 120.2 . . ?
C119 C118 N6 122.0(3) . . ?
C123 C118 N6 117.1(3) . . ?
C123 C118 C119 120.9(3) . . ?
C118 C119 H119 120.8 . . ?
C120 C119 C118 118.4(3) . . ?
C120 C119 H119 120.8 . . ?
C119 C120 C121 121.2(3) . . ?
C119 C120 C425 126.6(3) . . ?
C119 C120 C125 126.6(3) . . ?
C119 C120 C525 126.6(3) . . ?
C121 C120 C425 112.2(3) . . ?
C121 C120 C125 112.2(3) . . ?
C121 C120 C525 112.2(3) . . ?
C120 C121 C124 114.1(3) . . ?
C122 C121 C120 120.0(3) . . ?
C122 C121 C124 125.8(3) . . ?
C121 C122 H122 120.7 . . ?
C123 C122 C121 118.5(3) . . ?
C123 C122 H122 120.7 . . ?
C118 C123 C122 120.9(3) . . ?
C118 C123 H123 119.6 . . ?
C122 C123 H123 119.6 . . ?
C109 C124 C115 105.7(3) . . ?
C109 C124 H124 112.7 . . ?
C115 C124 H124 112.7 . . ?
C121 C124 C109 107.9(2) . . ?
C121 C124 C115 104.4(2) . . ?
C121 C124 H124 112.7 . . ?
C3 O8 H8A 109.5 . . ?
C2E O10B H10J 109.5 . . ?
C5 C2 C11 107.4(3) . . ?
C5 C2 C17 103.9(2) . . ?
C17 C2 C11 103.0(2) . . ?
C3 C2 C5 115.9(3) . . ?
C3 C2 C11 107.6(3) . . ?
C3 C2 C17 117.8(3) . . ?
O9B C2E O10B 126.2(15) . . ?
O9B C2E C425 116.5(11) . . ?
O10B C2E C425 116.5(11) . . ?
O7 C3 O8 122.9(4) . . ?
O7 C3 C2 120.9(4) . . ?
O8 C3 C2 115.7(4) . . ?
C46 C47 C48 120.0 . . ?
C46 C47 C67B 118.1(4) . . ?
C48 C47 C67B 121.8(4) . . ?
C47 C46 H46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C45 C44 123.5(4) . . ?
C46 C45 C50 120.0 . . ?
C50 C45 C44 116.5(4) . . ?
C45 C50 H50 120.0 . . ?
C49 C50 C45 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 C51 120.7(6) . . ?
C48 C49 C51 119.3(6) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.0 . . ?
C49 C48 H48 120.0 . . ?
C52 C51 C49 106.4(10) . . ?
C53 C51 C49 106.6(10) . . ?
C53 C51 C52 102.5(12) . . ?
C54 C51 C49 109.7(8) . . ?
C54 C51 C52 109.2(11) . . ?
C54 C51 C53 121.3(15) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C65 C64 C84 121.5(3) . . ?
C65 C64 C63 120.0 . . ?
C63 C64 C84 118.5(3) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 H66 120.0 . . ?
C65 C66 C61 120.0 . . ?
C61 C66 H66 120.0 . . ?
C66 C61 C36 119.9(3) . . ?
C62 C61 C36 120.1(3) . . ?
C62 C61 C66 120.0 . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 120.0 . . ?
C63 C62 H62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63 120.0 . . ?
C68B C67B C47 119.3(4) . . ?
C68B C67B C72B 120.0 . . ?
C72B C67B C47 120.7(4) . . ?
C67B C68B H68B 120.0 . . ?
C69B C68B C67B 120.0 . . ?
C69B C68B H68B 120.0 . . ?
C68B C69B H69B 120.0 . . ?
C68B C69B C70B 120.0 . . ?
C70B C69B H69B 120.0 . . ?
C69B C70B C95 112.3(3) . . ?
C71B C70B C95 127.6(3) . . ?
C71B C70B C69B 120.0 . . ?
C70B C71B H71B 120.0 . . ?
C70B C71B C72B 120.0 . . ?
C72B C71B H71B 120.0 . . ?
C67B C72B H72B 120.0 . . ?
C71B C72B C67B 120.0 . . ?
C71B C72B H72B 120.0 . . ?
C81 C80 C75 103.0(12) . . ?
C81 C80 C82 111.1(11) . . ?
C81 C80 C83 107.3(11) . . ?
C82 C80 C75 117.3(11) . . ?
C82 C80 C83 103.9(13) . . ?
C83 C80 C75 114.0(9) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C80 C83 H83A 109.5 . . ?
C80 C83 H83B 109.5 . . ?
C80 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C110 C425 C116 105.2(2) . . ?
C110 C425 C120 105.5(2) . . ?
C116 C425 C120 103.7(2) . . ?
C2E C425 C110 119.7(5) . . ?
C2E C425 C116 104.3(6) . . ?
C2E C425 C120 116.7(6) . . ?
C131 O8B H8B 109.5 . . ?
C126 O9 H9A 109.5 . . ?
C5 C2B C11 107.4(3) . . ?
C5 C2B C17 103.9(2) . . ?
C17 C2B C11 103.0(2) . . ?
C131 C2B C5 104.0(9) . . ?
C131 C2B C11 127.1(7) . . ?
C131 C2B C17 109.4(8) . . ?
C46B C47B C48B 120.0 . . ?
C46B C47B C67 117.8(5) . . ?
C48B C47B C67 122.1(5) . . ?
C47B C46B H46B 120.0 . . ?
C47B C46B C45B 120.0 . . ?
C45B C46B H46B 120.0 . . ?
C46B C45B C44 124.2(6) . . ?
C50B C45B C44 115.5(6) . . ?
C50B C45B C46B 120.0 . . ?
C45B C50B H50B 120.0 . . ?
C49B C50B C45B 120.0 . . ?
C49B C50B H50B 120.0 . . ?
C50B C49B C48B 120.0 . . ?
C50B C49B C51B 120.2(7) . . ?
C48B C49B C51B 119.5(7) . . ?
C47B C48B H48B 120.0 . . ?
C49B C48B C47B 120.0 . . ?
C49B C48B H48B 120.0 . . ?
C49B C51B C53B 108.5(9) . . ?
C52B C51B C49B 112.0(12) . . ?
C52B C51B C53B 107.9(12) . . ?
C52B C51B C54B 105.7(13) . . ?
C54B C51B C49B 116.7(9) . . ?
C54B C51B C53B 105.6(11) . . ?
C51B C52B H52D 109.5 . . ?
C51B C52B H52E 109.5 . . ?
C51B C52B H52F 109.5 . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C51B C53B H53D 109.5 . . ?
C51B C53B H53E 109.5 . . ?
C51B C53B H53F 109.5 . . ?
H53D C53B H53E 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C51B C54B H54D 109.5 . . ?
C51B C54B H54E 109.5 . . ?
C51B C54B H54F 109.5 . . ?
H54D C54B H54E 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C63B C64B C84 115.0(4) . . ?
C63B C64B C65B 120.0 . . ?
C65B C64B C84 124.9(4) . . ?
C64B C63B H63B 120.0 . . ?
C64B C63B C62B 120.0 . . ?
C62B C63B H63B 120.0 . . ?
C63B C62B H62B 120.0 . . ?
C61B C62B C63B 120.0 . . ?
C61B C62B H62B 120.0 . . ?
C62B C61B C36 118.0(4) . . ?
C62B C61B C66B 120.0 . . ?
C66B C61B C36 121.6(4) . . ?
C61B C66B H66B 120.0 . . ?
C61B C66B C65B 120.0 . . ?
C65B C66B H66B 120.0 . . ?
C64B C65B H65J 120.0 . . ?
C66B C65B C64B 120.0 . . ?
C66B C65B H65J 120.0 . . ?
C72 C67 C47B 113.4(5) . . ?
C72 C67 C68 120.0 . . ?
C68 C67 C47B 126.3(5) . . ?
C67 C72 H72 120.0 . . ?
C67 C72 C71 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72 C71 H71 120.0 . . ?
C70 C71 C72 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C70 C95 106.9(4) . . ?
C69 C70 C95 131.8(4) . . ?
C69 C70 C71 120.0 . . ?
C70 C69 H69 120.0 . . ?
C70 C69 C68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C67 C68 H68 120.0 . . ?
C69 C68 C67 120.0 . . ?
C69 C68 H68 120.0 . . ?
C81B C80B C75 116.7(12) . . ?
C81B C80B C82B 104.1(12) . . ?
C81B C80B C83B 111.7(15) . . ?
C82B C80B C75 101.1(13) . . ?
C82B C80B C83B 108.7(14) . . ?
C83B C80B C75 113.1(10) . . ?
C80B C81B H81D 109.5 . . ?
C80B C81B H81E 109.5 . . ?
C80B C81B H81F 109.5 . . ?
H81D C81B H81E 109.5 . . ?
H81D C81B H81F 109.5 . . ?
H81E C81B H81F 109.5 . . ?
C80B C82B H82D 109.5 . . ?
C80B C82B H82E 109.5 . . ?
C80B C82B H82F 109.5 . . ?
H82D C82B H82E 109.5 . . ?
H82D C82B H82F 109.5 . . ?
H82E C82B H82F 109.5 . . ?
C80B C83B H83D 109.5 . . ?
C80B C83B H83E 109.5 . . ?
C80B C83B H83F 109.5 . . ?
H83D C83B H83E 109.5 . . ?
H83D C83B H83F 109.5 . . ?
H83E C83B H83F 109.5 . . ?
C110 C125 C116 105.2(2) . . ?
C110 C125 C120 105.5(2) . . ?
C116 C125 C120 103.7(2) . . ?
C126 C125 C110 105.4(6) . . ?
C126 C125 C116 119.2(5) . . ?
C126 C125 C120 116.6(5) . . ?
O9 C126 C125 115.1(11) . . ?
O10 C126 O9 126.2(15) . . ?
O10 C126 C125 118.6(11) . . ?
O7B C131 C2B 124.0(14) . . ?
O8B C131 O7B 116(2) . . ?
O8B C131 C2B 120.1(16) . . ?
C2I O9C H9C 109.5 . . ?
O9C C2I C525 122.6(13) . . ?
O10C C2I O9C 117.5(16) . . ?
O10C C2I C525 119.9(13) . . ?
C110 C525 C116 105.2(2) . . ?
C110 C525 C120 105.5(2) . . ?
C116 C525 C120 103.7(2) . . ?
C2I C525 C110 116.1(6) . . ?
C2I C525 C116 118.2(6) . . ?
C2I C525 C120 106.8(7) . . ?
C207 N201 H201 119.0 . . ?
C222 N201 H201 119.0 . . ?
C222 N201 C207 121.9(3) . . ?
C303 N204 H204 115.6 . . ?
C303 N204 C304 128.9(3) . . ?
C304 N204 H204 115.6 . . ?
C310 N205 H205 116.4 . . ?
C310 N205 C311 127.2(3) . . ?
C311 N205 H205 116.4 . . ?
C204 C201 H20A 113.0 . . ?
C204 C201 C210 104.5(3) . . ?
C210 C201 H20A 113.0 . . ?
C216 C201 H20A 113.0 . . ?
C216 C201 C204 106.9(3) . . ?
C216 C201 C210 105.9(3) . . ?
C205 C204 C201 114.3(3) . . ?
C209 C204 C201 125.5(3) . . ?
C209 C204 C205 120.2(3) . . ?
C204 C205 C202 112.6(3) . . ?
C204 C205 C602 112.6(3) . . ?
C206 C205 C204 120.4(3) . . ?
C206 C205 C202 127.0(3) . . ?
C206 C205 C602 127.0(3) . . ?
C205 C206 H206 121.0 . . ?
C205 C206 C207 117.9(3) . . ?
C207 C206 H206 121.0 . . ?
C206 C207 N201 116.6(3) . . ?
C208 C207 N201 122.5(3) . . ?
C208 C207 C206 120.9(3) . . ?
C207 C208 H208 119.9 . . ?
C207 C208 C209 120.1(3) . . ?
C209 C208 H208 119.9 . . ?
C204 C209 H209 119.9 . . ?
C208 C209 C204 120.2(3) . . ?
C208 C209 H209 119.9 . . ?
C211 C210 C201 113.8(3) . . ?
C215 C210 C201 126.4(3) . . ?
C215 C210 C211 119.8(4) . . ?
C210 C211 C202 112.5(3) . . ?
C210 C211 C602 112.5(3) . . ?
C212 C211 C210 120.0(3) . . ?
C212 C211 C202 127.5(3) . . ?
C212 C211 C602 127.5(3) . . ?
C211 C212 H212 119.8 . . ?
C211 C212 C213 120.4(4) . . ?
C213 C212 H212 119.8 . . ?
C212 C213 C214 118.9(4) . . ?
C212 C213 N202 112.3(10) . . ?
C214 C213 N202 128.4(10) . . ?
N602 C213 C212 120.3(10) . . ?
N602 C213 C214 120.5(9) . . ?
C213 C214 H214 120.0 . . ?
C215 C214 C213 120.1(3) . . ?
C215 C214 H214 120.0 . . ?
C210 C215 H215 119.6 . . ?
C214 C215 C210 120.8(4) . . ?
C214 C215 H215 119.6 . . ?
C217 C216 C201 114.0(3) . . ?
C221 C216 C201 125.4(3) . . ?
C221 C216 C217 120.5(3) . . ?
C216 C217 C218 120.5(3) . . ?
C216 C217 C202 112.8(3) . . ?
C216 C217 C602 112.8(3) . . ?
C218 C217 C202 126.8(3) . . ?
C218 C217 C602 126.8(3) . . ?
C217 C218 H218 120.9 . . ?
C219 C218 C217 118.3(3) . . ?
C219 C218 H218 120.9 . . ?
C218 C219 C220 121.2(3) . . ?
C218 C219 N203 117.5(5) . . ?
C218 C219 N603 132.1(8) . . ?
C220 C219 N203 121.3(5) . . ?
C220 C219 N603 106.7(8) . . ?
C219 C220 H220 120.3 . . ?
C221 C220 C219 119.5(4) . . ?
C221 C220 H220 120.3 . . ?
C216 C221 C220 120.0(4) . . ?
C216 C221 H221 120.0 . . ?
C220 C221 H221 120.0 . . ?
O201 C222 N201 122.4(3) . . ?
O201 C222 C223 120.0(3) . . ?
N201 C222 C223 117.6(3) . . ?
C224 C223 C222 123.0(3) . . ?
C228 C223 C222 117.3(3) . . ?
C228 C223 C224 119.7(3) . . ?
C223 C224 H224 119.9 . . ?
C223 C224 C225 120.1(4) . . ?
C225 C224 H224 119.9 . . ?
C224 C225 C226 117.6(4) . . ?
C224 C225 C255 121.5(4) . . ?
C226 C225 C255 120.8(4) . . ?
C225 C226 H226 118.5 . . ?
C227 C226 C225 123.1(4) . . ?
C227 C226 H226 118.5 . . ?
C226 C227 C228 119.0(4) . . ?
C226 C227 C229 123.3(5) . . ?
C228 C227 C229 117.6(5) . . ?
C223 C228 C227 120.5(4) . . ?
C223 C228 H228 119.8 . . ?
C227 C228 H228 119.8 . . ?
C230 C229 C227 109.6(6) . . ?
C231 C229 C227 109.0(5) . . ?
C231 C229 C230 111.2(7) . . ?
C231 C229 C232 108.6(8) . . ?
C232 C229 C227 111.1(6) . . ?
C232 C229 C230 107.4(5) . . ?
C229 C230 H23A 109.5 . . ?
C229 C230 H23B 109.5 . . ?
C229 C230 H23C 109.5 . . ?
H23A C230 H23B 109.5 . . ?
H23A C230 H23C 109.5 . . ?
H23B C230 H23C 109.5 . . ?
C229 C231 H23D 109.5 . . ?
C229 C231 H23E 109.5 . . ?
C229 C231 H23F 109.5 . . ?
H23D C231 H23E 109.5 . . ?
H23D C231 H23F 109.5 . . ?
H23E C231 H23F 109.5 . . ?
C229 C232 H23G 109.5 . . ?
C229 C232 H23H 109.5 . . ?
C229 C232 H23I 109.5 . . ?
H23G C232 H23H 109.5 . . ?
H23G C232 H23I 109.5 . . ?
H23H C232 H23I 109.5 . . ?
C256 C255 C225 121.9(4) . . ?
C256 C255 C260 116.3(4) . . ?
C260 C255 C225 121.7(3) . . ?
C255 C256 H256 119.0 . . ?
C257 C256 C255 122.0(5) . . ?
C257 C256 H256 119.0 . . ?
C256 C257 H257 119.2 . . ?
C256 C257 C258 121.7(4) . . ?
C258 C257 H257 119.2 . . ?
C257 C258 C259 116.6(4) . . ?
C257 C258 C273 121.6(4) . . ?
C259 C258 C273 121.8(4) . . ?
C258 C259 H259 119.2 . . ?
C260 C259 C258 121.6(4) . . ?
C260 C259 H259 119.2 . . ?
C255 C260 H260 119.1 . . ?
C259 C260 C255 121.8(3) . . ?
C259 C260 H260 119.1 . . ?
C274 C273 C258 123.4(3) . . ?
C274 C273 C278 115.8(4) . . ?
C278 C273 C258 120.7(4) . . ?
C273 C274 H274 119.0 . . ?
C275 C274 C273 122.1(4) . . ?
C275 C274 H274 119.0 . . ?
C274 C275 C276 118.2(4) . . ?
C274 C275 C303 121.9(3) . . ?
C276 C275 C303 119.9(4) . . ?
C275 C276 H276 118.4 . . ?
C277 C276 C275 123.1(5) . . ?
C277 C276 H276 118.4 . . ?
C276 C277 C278 117.0(4) . . ?
C276 C277 C279 123.9(5) . . ?
C278 C277 C279 119.0(5) . . ?
C273 C278 H278 118.2 . . ?
C277 C278 C273 123.7(4) . . ?
C277 C278 H278 118.2 . . ?
C277 C279 C280 108.5(6) . . ?
C277 C279 C281 106.8(4) . . ?
C281 C279 C280 107.6(6) . . ?
C282 C279 C277 113.1(5) . . ?
C282 C279 C280 109.3(5) . . ?
C282 C279 C281 111.4(6) . . ?
C279 C280 H28A 109.5 . . ?
C279 C280 H28B 109.5 . . ?
C279 C280 H28C 109.5 . . ?
H28A C280 H28B 109.5 . . ?
H28A C280 H28C 109.5 . . ?
H28B C280 H28C 109.5 . . ?
C279 C281 H28D 109.5 . . ?
C279 C281 H28E 109.5 . . ?
C279 C281 H28F 109.5 . . ?
H28D C281 H28E 109.5 . . ?
H28D C281 H28F 109.5 . . ?
H28E C281 H28F 109.5 . . ?
C279 C282 H28G 109.5 . . ?
C279 C282 H28H 109.5 . . ?
C279 C282 H28I 109.5 . . ?
H28G C282 H28H 109.5 . . ?
H28G C282 H28I 109.5 . . ?
H28H C282 H28I 109.5 . . ?
C284 C283 C664 112.9(5) . . ?
C288 C283 C284 117.3(5) . . ?
C288 C283 C264 116.3(5) . . ?
C288 C283 C664 129.8(4) . . ?
C264 C283 C284 126.2(5) . . ?
C283 C284 H284 119.8 . . ?
C285 C284 C283 120.5(5) . . ?
C285 C284 H284 119.8 . . ?
C284 C285 C310 117.0(4) . . ?
C286 C285 C284 119.8(4) . . ?
C286 C285 C310 123.1(4) . . ?
C285 C286 H286 119.1 . . ?
C285 C286 C287 121.8(5) . . ?
C287 C286 H286 119.1 . . ?
C286 C287 C289 118.8(5) . . ?
C288 C287 C286 117.4(5) . . ?
C288 C287 C289 123.7(5) . . ?
C283 C288 C287 123.2(4) . . ?
C283 C288 H288 118.4 . . ?
C287 C288 H288 118.4 . . ?
C290 C289 C287 106.6(5) . . ?
C290 C289 C291 113.7(6) . . ?
C291 C289 C287 105.3(6) . . ?
C292 C289 C287 112.3(5) . . ?
C292 C289 C290 107.8(8) . . ?
C292 C289 C291 111.2(7) . . ?
C289 C290 H29A 109.5 . . ?
C289 C290 H29B 109.5 . . ?
C289 C290 H29C 109.5 . . ?
H29A C290 H29B 109.5 . . ?
H29A C290 H29C 109.5 . . ?
H29B C290 H29C 109.5 . . ?
C289 C291 H29D 109.5 . . ?
C289 C291 H29E 109.5 . . ?
C289 C291 H29F 109.5 . . ?
H29D C291 H29E 109.5 . . ?
H29D C291 H29F 109.5 . . ?
H29E C291 H29F 109.5 . . ?
C289 C292 H29G 109.5 . . ?
C289 C292 H29H 109.5 . . ?
C289 C292 H29I 109.5 . . ?
H29G C292 H29H 109.5 . . ?
H29G C292 H29I 109.5 . . ?
H29H C292 H29I 109.5 . . ?
O204 C303 N204 121.9(4) . . ?
O204 C303 C275 121.0(4) . . ?
N204 C303 C275 117.0(4) . . ?
N204 C304 C305 116.8(4) . . ?
C309 C304 N204 125.0(4) . . ?
C309 C304 C305 118.1(4) . . ?
C304 C305 H305 119.1 . . ?
C306 C305 C304 121.8(4) . . ?
C306 C305 H305 119.1 . . ?
C305 C306 C307 118.6(4) . . ?
C305 C306 C325 127.9(3) . . ?
C305 C306 C725 127.9(3) . . ?
C307 C306 C325 113.5(4) . . ?
C307 C306 C725 113.5(4) . . ?
C306 C307 C324 112.9(4) . . ?
C308 C307 C306 119.7(4) . . ?
C308 C307 C324 127.2(4) . . ?
C307 C308 H308 119.3 . . ?
C307 C308 C309 121.3(4) . . ?
C309 C308 H308 119.3 . . ?
C304 C309 H309 119.8 . . ?
C308 C309 C304 120.3(4) . . ?
C308 C309 H309 119.8 . . ?
O205 C310 N205 123.8(3) . . ?
O205 C310 C285 119.0(3) . . ?
N205 C310 C285 117.2(3) . . ?
C312 C311 N205 121.5(3) . . ?
C316 C311 N205 118.9(3) . . ?
C316 C311 C312 119.5(3) . . ?
C311 C312 H312 120.9 . . ?
C313 C312 C311 118.1(3) . . ?
C313 C312 H312 120.9 . . ?
C312 C313 C314 121.4(3) . . ?
C312 C313 C325 125.1(3) . . ?
C312 C313 C725 125.1(3) . . ?
C314 C313 C325 113.5(3) . . ?
C314 C313 C725 113.5(3) . . ?
C313 C314 C324 113.2(3) . . ?
C315 C314 C313 119.4(3) . . ?
C315 C314 C324 127.2(3) . . ?
C314 C315 H315 120.1 . . ?
C316 C315 C314 119.8(3) . . ?
C316 C315 H315 120.1 . . ?
C311 C316 H316 119.3 . . ?
C315 C316 C311 121.5(3) . . ?
C315 C316 H316 119.3 . . ?
C319 C318 C323 122.1(5) . . ?
C319 C318 N206 127.8(6) . . ?
C319 C318 N606 101.1(7) . . ?
C323 C318 N206 109.4(7) . . ?
C323 C318 N606 136.6(8) . . ?
C318 C319 H319 120.2 . . ?
C318 C319 C320 119.6(5) . . ?
C320 C319 H319 120.2 . . ?
C319 C320 C321 118.7(5) . . ?
C319 C320 C325 129.7(5) . . ?
C319 C320 C725 129.7(5) . . ?
C321 C320 C325 111.5(4) . . ?
C321 C320 C725 111.5(4) . . ?
C320 C321 C324 115.1(4) . . ?
C322 C321 C320 121.5(5) . . ?
C322 C321 C324 123.3(4) . . ?
C321 C322 H322 119.5 . . ?
C321 C322 C323 120.9(6) . . ?
C323 C322 H322 119.5 . . ?
C318 C323 H323 121.4 . . ?
C322 C323 C318 117.1(7) . . ?
C322 C323 H323 121.4 . . ?
C307 C324 H324 112.9 . . ?
C314 C324 C307 108.0(3) . . ?
C314 C324 H324 112.9 . . ?
C321 C324 C307 105.8(4) . . ?
C321 C324 C314 103.8(3) . . ?
C321 C324 H324 112.9 . . ?
C203 O208 H20B 109.5 . . ?
C326 O209 H20C 109.5 . . ?
C213 N202 H202 115.8 . . ?
C233 N202 C213 128.4(17) . . ?
C233 N202 H202 115.8 . . ?
C219 N203 H203 113.0 . . ?
C244 N203 C219 134.1(7) . . ?
C244 N203 H203 113.0 . . ?
C318 N206 H20D 109.8 . . ?
C317 N206 C318 140.5(9) . . ?
C317 N206 H20D 109.8 . . ?
C205 C202 C217 105.7(3) . . ?
C211 C202 C205 104.6(2) . . ?
C211 C202 C217 104.6(2) . . ?
C203 C202 C205 117.3(3) . . ?
C203 C202 C211 116.4(3) . . ?
C203 C202 C217 107.1(3) . . ?
O207 C203 O208 122.7(6) . . ?
O207 C203 C202 120.2(5) . . ?
O208 C203 C202 116.4(5) . . ?
O202 C233 N202 118.8(16) . . ?
O202 C233 C234 119.1(12) . . ?
N202 C233 C234 122.1(13) . . ?
C235 C236 C237 120.0 . . ?
C235 C236 C261 120.0(5) . . ?
C237 C236 C261 119.9(5) . . ?
C236 C235 H235 120.0 . . ?
C236 C235 C234 120.0 . . ?
C234 C235 H235 120.0 . . ?
C235 C234 C233 123.1(7) . . ?
C239 C234 C233 116.8(7) . . ?
C239 C234 C235 120.0 . . ?
C234 C239 H239 120.0 . . ?
C234 C239 C238 120.0 . . ?
C238 C239 H239 120.0 . . ?
C239 C238 C240 122.2(5) . . ?
C237 C238 C239 120.0 . . ?
C237 C238 C240 117.7(5) . . ?
C236 C237 H237 120.0 . . ?
C238 C237 C236 120.0 . . ?
C238 C237 H237 120.0 . . ?
C241 C240 C238 107.2(8) . . ?
C242 C240 C238 116.6(9) . . ?
C242 C240 C241 114.3(11) . . ?
C242 C240 C243 102.9(10) . . ?
C243 C240 C238 109.0(7) . . ?
C243 C240 C241 106.1(11) . . ?
C240 C241 H24A 109.5 . . ?
C240 C241 H24B 109.5 . . ?
C240 C241 H24C 109.5 . . ?
H24A C241 H24B 109.5 . . ?
H24A C241 H24C 109.5 . . ?
H24B C241 H24C 109.5 . . ?
C240 C242 H24D 109.5 . . ?
C240 C242 H24E 109.5 . . ?
C240 C242 H24F 109.5 . . ?
H24D C242 H24E 109.5 . . ?
H24D C242 H24F 109.5 . . ?
H24E C242 H24F 109.5 . . ?
C240 C243 H24G 109.5 . . ?
C240 C243 H24H 109.5 . . ?
C240 C243 H24I 109.5 . . ?
H24G C243 H24H 109.5 . . ?
H24G C243 H24I 109.5 . . ?
H24H C243 H24I 109.5 . . ?
O203 C244 C245 117.3(5) . . ?
N203 C244 O203 122.1(6) . . ?
N203 C244 C245 120.5(7) . . ?
C246 C247 C248 120.0 . . ?
C246 C247 C267 119.5(3) . . ?
C248 C247 C267 120.5(3) . . ?
C247 C246 H246 120.0 . . ?
C247 C246 C245 120.0 . . ?
C245 C246 H246 120.0 . . ?
C246 C245 C244 116.0(4) . . ?
C246 C245 C250 120.0 . . ?
C250 C245 C244 123.9(4) . . ?
C245 C250 H250 120.0 . . ?
C249 C250 C245 120.0 . . ?
C249 C250 H250 120.0 . . ?
C250 C249 C651 118.3(6) . . ?
C248 C249 C250 120.0 . . ?
C248 C249 C651 121.7(6) . . ?
C247 C248 H248 120.0 . . ?
C249 C248 C247 120.0 . . ?
C249 C248 H248 120.0 . . ?
C266 C261 C236 117.8(4) . . ?
C266 C261 C262 120.0 . . ?
C262 C261 C236 122.1(4) . . ?
C261 C266 H266 120.0 . . ?
C265 C266 C261 120.0 . . ?
C265 C266 H266 120.0 . . ?
C266 C265 H265 120.0 . . ?
C266 C265 C264 120.0 . . ?
C264 C265 H265 120.0 . . ?
C283 C264 C265 114.5(4) . . ?
C283 C264 C263 125.2(4) . . ?
C263 C264 C265 120.0 . . ?
C264 C263 H263 120.0 . . ?
C262 C263 C264 120.0 . . ?
C262 C263 H263 120.0 . . ?
C261 C262 H262 120.0 . . ?
C263 C262 C261 120.0 . . ?
C263 C262 H262 120.0 . . ?
C272 C267 C247 118.2(4) . . ?
C272 C267 C268 120.0 . . ?
C268 C267 C247 121.2(4) . . ?
C267 C272 H272 120.0 . . ?
C271 C272 C267 120.0 . . ?
C271 C272 H272 120.0 . . ?
C272 C271 H271 120.0 . . ?
C270 C271 C272 120.0 . . ?
C270 C271 H271 120.0 . . ?
C271 C270 C293 119.4(4) . . ?
C269 C270 C271 120.0 . . ?
C269 C270 C293 120.5(4) . . ?
C270 C269 H269 120.0 . . ?
C268 C269 C270 120.0 . . ?
C268 C269 H269 120.0 . . ?
C267 C268 H268 120.0 . . ?
C269 C268 C267 120.0 . . ?
C269 C268 H268 120.0 . . ?
C294 C295 C296 120.0 . . ?
C294 C295 C317 119.5(6) . . ?
C296 C295 C317 120.2(6) . . ?
C295 C294 H294 120.0 . . ?
C293 C294 C295 120.0 . . ?
C293 C294 H294 120.0 . . ?
C294 C293 C270 117.9(4) . . ?
C294 C293 C298 120.0 . . ?
C298 C293 C270 122.0(4) . . ?
C293 C298 H298 120.0 . . ?
C297 C298 C293 120.0 . . ?
C297 C298 H298 120.0 . . ?
C298 C297 C299 122.1(5) . . ?
C296 C297 C298 120.0 . . ?
C296 C297 C299 117.8(5) . . ?
C295 C296 H296 120.0 . . ?
C297 C296 C295 120.0 . . ?
C297 C296 H296 120.0 . . ?
C297 C299 C300 112.3(6) . . ?
C297 C299 C301 110.1(6) . . ?
C297 C299 C302 108.3(9) . . ?
C300 C299 C301 110.1(8) . . ?
C300 C299 C302 104.9(8) . . ?
C301 C299 C302 111.0(10) . . ?
C299 C300 H30A 109.5 . . ?
C299 C300 H30B 109.5 . . ?
C299 C300 H30C 109.5 . . ?
H30A C300 H30B 109.5 . . ?
H30A C300 H30C 109.5 . . ?
H30B C300 H30C 109.5 . . ?
C299 C301 H30D 109.5 . . ?
C299 C301 H30E 109.5 . . ?
C299 C301 H30F 109.5 . . ?
H30D C301 H30E 109.5 . . ?
H30D C301 H30F 109.5 . . ?
H30E C301 H30F 109.5 . . ?
C299 C302 H30G 109.5 . . ?
C299 C302 H30H 109.5 . . ?
C299 C302 H30I 109.5 . . ?
H30G C302 H30H 109.5 . . ?
H30G C302 H30I 109.5 . . ?
H30H C302 H30I 109.5 . . ?
O206 C317 C295 114.9(11) . . ?
N206 C317 O206 121.7(9) . . ?
N206 C317 C295 123.3(10) . . ?
C306 C325 C313 107.8(3) . . ?
C306 C325 C320 104.9(3) . . ?
C306 C325 C326 109.7(4) . . ?
C313 C325 C320 101.9(3) . . ?
C313 C325 C326 107.2(3) . . ?
C320 C325 C326 124.4(4) . . ?
O209 C326 O210 125.0(7) . . ?
O209 C326 C325 116.1(7) . . ?
O210 C326 C325 118.2(5) . . ?
C652 C651 C249 112.1(10) . . ?
C652 C651 C653 105.5(13) . . ?
C653 C651 C249 108.1(10) . . ?
C654 C651 C249 109.0(9) . . ?
C654 C651 C652 103.7(14) . . ?
C654 C651 C653 118.4(13) . . ?
C651 C652 H65A 109.5 . . ?
C651 C652 H65B 109.5 . . ?
C651 C652 H65C 109.5 . . ?
H65A C652 H65B 109.5 . . ?
H65A C652 H65C 109.5 . . ?
H65B C652 H65C 109.5 . . ?
C651 C653 H65D 109.5 . . ?
C651 C653 H65E 109.5 . . ?
C651 C653 H65F 109.5 . . ?
H65D C653 H65E 109.5 . . ?
H65D C653 H65F 109.5 . . ?
H65E C653 H65F 109.5 . . ?
C651 C654 H65G 109.5 . . ?
C651 C654 H65H 109.5 . . ?
C651 C654 H65I 109.5 . . ?
H65G C654 H65H 109.5 . . ?
H65G C654 H65I 109.5 . . ?
H65H C654 H65I 109.5 . . ?
C213 N602 H602 117.9 . . ?
C633 N602 C213 124.2(19) . . ?
C633 N602 H602 117.9 . . ?
C219 N603 H603 114.1 . . ?
C644 N603 C219 131.8(14) . . ?
C644 N603 H603 114.1 . . ?
C318 N606 H606 125.4 . . ?
C717 N606 C318 109.2(11) . . ?
C717 N606 H606 125.4 . . ?
C252 C251 C649 104.6(12) . . ?
C253 C251 C252 118.4(16) . . ?
C253 C251 C254 111.7(15) . . ?
C253 C251 C649 106.5(14) . . ?
C254 C251 C252 110.4(16) . . ?
C254 C251 C649 103.8(13) . . ?
C251 C252 H25A 109.5 . . ?
C251 C252 H25B 109.5 . . ?
C251 C252 H25C 109.5 . . ?
H25A C252 H25B 109.5 . . ?
H25A C252 H25C 109.5 . . ?
H25B C252 H25C 109.5 . . ?
C251 C253 H25D 109.5 . . ?
C251 C253 H25E 109.5 . . ?
C251 C253 H25F 109.5 . . ?
H25D C253 H25E 109.5 . . ?
H25D C253 H25F 109.5 . . ?
H25E C253 H25F 109.5 . . ?
C251 C254 H25G 109.5 . . ?
C251 C254 H25H 109.5 . . ?
C251 C254 H25I 109.5 . . ?
H25G C254 H25H 109.5 . . ?
H25G C254 H25I 109.5 . . ?
H25H C254 H25I 109.5 . . ?
O602 C633 N602 128.6(14) . . ?
O602 C633 C634 121.3(13) . . ?
N602 C633 C634 109.5(14) . . ?
C637 C636 C635 120.0 . . ?
C637 C636 C661 121.9(5) . . ?
C635 C636 C661 117.9(5) . . ?
C636 C637 H637 120.0 . . ?
C636 C637 C638 120.0 . . ?
C638 C637 H637 120.0 . . ?
C637 C638 C640 118.3(5) . . ?
C639 C638 C637 120.0 . . ?
C639 C638 C640 121.7(5) . . ?
C638 C639 H639 120.0 . . ?
C638 C639 C634 120.0 . . ?
C634 C639 H639 120.0 . . ?
C639 C634 C633 117.3(7) . . ?
C635 C634 C633 122.6(7) . . ?
C635 C634 C639 120.0 . . ?
C636 C635 H635 120.0 . . ?
C634 C635 C636 120.0 . . ?
C634 C635 H635 120.0 . . ?
C641 C640 C638 108.3(6) . . ?
C641 C640 C643 104.7(13) . . ?
C642 C640 C638 110.2(9) . . ?
C642 C640 C641 111.3(13) . . ?
C642 C640 C643 108.5(15) . . ?
C643 C640 C638 113.7(11) . . ?
C640 C641 H64A 109.5 . . ?
C640 C641 H64B 109.5 . . ?
C640 C641 H64C 109.5 . . ?
H64A C641 H64B 109.5 . . ?
H64A C641 H64C 109.5 . . ?
H64B C641 H64C 109.5 . . ?
C640 C642 H64D 109.5 . . ?
C640 C642 H64E 109.5 . . ?
C640 C642 H64F 109.5 . . ?
H64D C642 H64E 109.5 . . ?
H64D C642 H64F 109.5 . . ?
H64E C642 H64F 109.5 . . ?
C640 C643 H64G 109.5 . . ?
C640 C643 H64H 109.5 . . ?
C640 C643 H64I 109.5 . . ?
H64G C643 H64H 109.5 . . ?
H64G C643 H64I 109.5 . . ?
H64H C643 H64I 109.5 . . ?
O603 C644 C645 120.0(8) . . ?
N603 C644 O603 140.7(14) . . ?
N603 C644 C645 93.8(10) . . ?
C648 C647 C646 120.0 . . ?
C648 C647 C667 112.6(6) . . ?
C646 C647 C667 127.4(6) . . ?
C647 C648 H648 120.0 . . ?
C647 C648 C649 120.0 . . ?
C649 C648 H648 120.0 . . ?
C648 C649 C251 127.5(8) . . ?
C650 C649 C251 112.5(8) . . ?
C650 C649 C648 120.0 . . ?
C649 C650 H650 120.0 . . ?
C645 C650 C649 120.0 . . ?
C645 C650 H650 120.0 . . ?
C650 C645 C644 102.7(6) . . ?
C650 C645 C646 120.0 . . ?
C646 C645 C644 136.4(7) . . ?
C647 C646 H646 120.0 . . ?
C645 C646 C647 120.0 . . ?
C645 C646 H646 120.0 . . ?
C666 C661 C636 118.3(5) . . ?
C666 C661 C662 120.0 . . ?
C662 C661 C636 121.7(5) . . ?
C661 C666 H666 120.0 . . ?
C665 C666 C661 120.0 . . ?
C665 C666 H666 120.0 . . ?
C666 C665 H665 120.0 . . ?
C666 C665 C664 120.0 . . ?
C664 C665 H665 120.0 . . ?
C665 C664 C283 120.3(4) . . ?
C665 C664 C663 120.0 . . ?
C663 C664 C283 118.9(4) . . ?
C664 C663 H663 120.0 . . ?
C662 C663 C664 120.0 . . ?
C662 C663 H663 120.0 . . ?
C661 C662 H662 120.0 . . ?
C663 C662 C661 120.0 . . ?
C663 C662 H662 120.0 . . ?
C668 C667 C647 118.2(5) . . ?
C668 C667 C672 120.0 . . ?
C672 C667 C647 121.8(5) . . ?
C667 C668 H668 120.0 . . ?
C667 C668 C669 120.0 . . ?
C669 C668 H668 120.0 . . ?
C668 C669 H669 120.0 . . ?
C670 C669 C668 120.0 . . ?
C670 C669 H669 120.0 . . ?
C669 C670 C671 120.0 . . ?
C669 C670 C693 120.5(5) . . ?
C671 C670 C693 119.5(5) . . ?
C670 C671 H671 120.0 . . ?
C672 C671 C670 120.0 . . ?
C672 C671 H671 120.0 . . ?
C667 C672 H672 120.0 . . ?
C671 C672 C667 120.0 . . ?
C671 C672 H672 120.0 . . ?
C694 C695 C696 120.0 . . ?
C694 C695 C717 113.6(10) . . ?
C696 C695 C717 126.4(10) . . ?
C695 C694 H694 120.0 . . ?
C695 C694 C693 120.0 . . ?
C693 C694 H694 120.0 . . ?
C694 C693 C670 121.0(6) . . ?
C698 C693 C670 118.9(6) . . ?
C698 C693 C694 120.0 . . ?
C693 C698 H698 120.0 . . ?
C693 C698 C697 120.0 . . ?
C697 C698 H698 120.0 . . ?
C698 C697 C699 121.2(9) . . ?
C696 C697 C698 120.0 . . ?
C696 C697 C699 117.9(9) . . ?
C695 C696 H696 120.0 . . ?
C697 C696 C695 120.0 . . ?
C697 C696 H696 120.0 . . ?
C697 C699 C700 110.6(11) . . ?
C697 C699 C701 111.3(11) . . ?
C697 C699 C702 135.4(13) . . ?
C700 C699 C701 102.4(14) . . ?
C700 C699 C702 103.0(12) . . ?
C701 C699 C702 88.2(11) . . ?
C699 C700 H70A 109.5 . . ?
C699 C700 H70B 109.5 . . ?
C699 C700 H70C 109.5 . . ?
H70A C700 H70B 109.5 . . ?
H70A C700 H70C 109.5 . . ?
H70B C700 H70C 109.5 . . ?
C699 C701 H70D 109.5 . . ?
C699 C701 H70E 109.5 . . ?
C699 C701 H70F 109.5 . . ?
H70D C701 H70E 109.5 . . ?
H70D C701 H70F 109.5 . . ?
H70E C701 H70F 109.5 . . ?
C699 C702 H70G 109.5 . . ?
C699 C702 H70H 109.5 . . ?
C699 C702 H70I 109.5 . . ?
H70G C702 H70H 109.5 . . ?
H70G C702 H70I 109.5 . . ?
H70H C702 H70I 109.5 . . ?
O606 C717 N606 121.3(12) . . ?
O606 C717 C695 112.6(15) . . ?
N606 C717 C695 124.0(12) . . ?
C603 O608 H608 109.5 . . ?
C726 O609 H609 109.5 . . ?
C205 C602 C217 105.7(3) . . ?
C211 C602 C205 104.6(2) . . ?
C211 C602 C217 104.6(2) . . ?
C603 C602 C205 106.6(7) . . ?
C603 C602 C211 109.6(7) . . ?
C603 C602 C217 124.3(5) . . ?
O607 C603 O608 121.3(15) . . ?
O607 C603 C602 117.8(12) . . ?
O608 C603 C602 120.9(11) . . ?
C306 C725 C313 107.8(3) . . ?
C306 C725 C320 104.9(3) . . ?
C313 C725 C320 101.9(3) . . ?
C726 C725 C306 126.5(7) . . ?
C726 C725 C313 119.1(6) . . ?
C726 C725 C320 89.9(7) . . ?
O609 C726 C725 118.5(11) . . ?
O610 C726 O609 117.3(15) . . ?
O610 C726 C725 122.9(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C22 C23 C24 -170.3(3) . . . . ?
O1 C22 C23 C28 9.2(4) . . . . ?
O2 C33 C34 C35 -2.4(6) . . . . ?
O2 C33 C34 C39 -179.5(5) . . . . ?
O3 C44 C45 C46 -174.0(3) . . . . ?
O3 C44 C45 C50 5.1(5) . . . . ?
O3 C44 C45B C46B -170.5(5) . . . . ?
O3 C44 C45B C50B 16.2(7) . . . . ?
N1 C7 C8 C9 -176.6(3) . . . . ?
N1 C22 C23 C24 10.9(4) . . . . ?
N1 C22 C23 C28 -169.5(3) . . . . ?
N2 C13 C14 C15 175.8(4) . . . . ?
N2 C33 C34 C35 178.6(3) . . . . ?
N2 C33 C34 C39 1.4(5) . . . . ?
N3 C19 C20 C21 -179.9(3) . . . . ?
N3 C44 C45 C46 13.6(6) . . . . ?
N3 C44 C45 C50 -167.3(3) . . . . ?
N3 C44 C45B C46B -1.7(9) . . . . ?
N3 C44 C45B C50B -175.1(4) . . . . ?
N4 C106 C107 C108 176.1(4) . . . . ?
N4 C106 C111 C110 -176.7(3) . . . . ?
N5 C112 C113 C114 -179.4(4) . . . . ?
N5 C112 C117 C116 178.5(3) . . . . ?
N6 C118 C119 C120 -178.8(3) . . . . ?
N6 C118 C123 C122 179.7(3) . . . . ?
C1 C4 C5 C6 -173.0(3) . . . . ?
C1 C4 C5 C2 1.7(4) . . . . ?
C1 C4 C5 C2B 1.7(4) . . . . ?
C1 C4 C9 C8 174.5(3) . . . . ?
C1 C10 C11 C12 173.6(3) . . . . ?
C1 C10 C11 C2 -2.7(5) . . . . ?
C1 C10 C11 C2B -2.7(5) . . . . ?
C1 C10 C15 C14 -173.1(4) . . . . ?
C1 C16 C17 C18 179.0(3) . . . . ?
C1 C16 C17 C2 0.5(4) . . . . ?
C1 C16 C17 C2B 0.5(4) . . . . ?
C1 C16 C21 C20 179.2(3) . . . . ?
C4 C1 C10 C11 57.0(4) . . . . ?
C4 C1 C10 C15 -129.5(4) . . . . ?
C4 C1 C16 C17 -57.0(3) . . . . ?
C4 C1 C16 C21 125.3(3) . . . . ?
C4 C5 C6 C7 -2.0(4) . . . . ?
C4 C5 C2 C11 51.4(3) . . . . ?
C4 C5 C2 C17 -57.3(3) . . . . ?
C4 C5 C2 C3 171.8(3) . . . . ?
C4 C5 C2B C11 51.4(3) . . . . ?
C4 C5 C2B C17 -57.3(3) . . . . ?
C4 C5 C2B C131 -171.7(8) . . . . ?
C5 C4 C9 C8 -2.4(4) . . . . ?
C5 C6 C7 N1 178.5(3) . . . . ?
C5 C6 C7 C8 -2.1(4) . . . . ?
C5 C2 C3 O7 146.4(4) . . . . ?
C5 C2 C3 O8 -41.9(5) . . . . ?
C5 C2B C131 O7B 70(2) . . . . ?
C5 C2B C131 O8B -108(2) . . . . ?
C6 C5 C2 C11 -134.3(3) . . . . ?
C6 C5 C2 C17 117.0(3) . . . . ?
C6 C5 C2 C3 -14.0(4) . . . . ?
C6 C5 C2B C11 -134.3(3) . . . . ?
C6 C5 C2B C17 117.0(3) . . . . ?
C6 C5 C2B C131 2.5(8) . . . . ?
C6 C7 C8 C9 4.0(4) . . . . ?
C7 N1 C22 O1 -5.5(5) . . . . ?
C7 N1 C22 C23 173.2(3) . . . . ?
C7 C8 C9 C4 -1.7(4) . . . . ?
C9 C4 C5 C6 4.3(4) . . . . ?
C9 C4 C5 C2 179.0(3) . . . . ?
C9 C4 C5 C2B 179.0(3) . . . . ?
C10 C1 C4 C5 -56.3(3) . . . . ?
C10 C1 C4 C9 126.6(3) . . . . ?
C10 C1 C16 C17 56.1(4) . . . . ?
C10 C1 C16 C21 -121.6(3) . . . . ?
C10 C11 C12 C13 -0.1(5) . . . . ?
C10 C11 C2 C5 -51.1(4) . . . . ?
C10 C11 C2 C17 58.2(4) . . . . ?
C10 C11 C2 C3 -176.6(3) . . . . ?
C10 C11 C2B C5 -51.1(4) . . . . ?
C10 C11 C2B C17 58.2(4) . . . . ?
C10 C11 C2B C131 -174.8(11) . . . . ?
C11 C10 C15 C14 0.0(6) . . . . ?
C11 C12 C13 N2 -175.9(3) . . . . ?
C11 C12 C13 C14 0.6(5) . . . . ?
C11 C2 C3 O7 -93.4(5) . . . . ?
C11 C2 C3 O8 78.3(5) . . . . ?
C11 C2B C131 O7B -164.5(15) . . . . ?
C11 C2B C131 O8B 17(2) . . . . ?
C12 C11 C2 C5 132.9(3) . . . . ?
C12 C11 C2 C17 -117.8(4) . . . . ?
C12 C11 C2 C3 7.4(5) . . . . ?
C12 C11 C2B C5 132.9(3) . . . . ?
C12 C11 C2B C17 -117.8(4) . . . . ?
C12 C11 C2B C131 9.2(12) . . . . ?
C12 C13 C14 C15 -0.8(6) . . . . ?
C13 N2 C33 O2 1.8(7) . . . . ?
C13 N2 C33 C34 -179.2(3) . . . . ?
C13 C14 C15 C10 0.5(6) . . . . ?
C15 C10 C11 C12 -0.2(6) . . . . ?
C15 C10 C11 C2 -176.4(3) . . . . ?
C15 C10 C11 C2B -176.4(3) . . . . ?
C16 C1 C4 C5 55.3(3) . . . . ?
C16 C1 C4 C9 -121.8(3) . . . . ?
C16 C1 C10 C11 -54.6(4) . . . . ?
C16 C1 C10 C15 118.9(4) . . . . ?
C16 C17 C18 C19 2.6(4) . . . . ?
C16 C17 C2 C5 55.6(3) . . . . ?
C16 C17 C2 C11 -56.3(3) . . . . ?
C16 C17 C2 C3 -174.6(3) . . . . ?
C16 C17 C2B C5 55.6(3) . . . . ?
C16 C17 C2B C11 -56.3(3) . . . . ?
C16 C17 C2B C131 166.2(9) . . . . ?
C17 C16 C21 C20 1.5(5) . . . . ?
C17 C18 C19 N3 178.4(3) . . . . ?
C17 C18 C19 C20 -0.5(4) . . . . ?
C17 C2 C3 O7 22.4(6) . . . . ?
C17 C2 C3 O8 -165.8(4) . . . . ?
C17 C2B C131 O7B -40(2) . . . . ?
C17 C2B C131 O8B 141(2) . . . . ?
C18 C17 C2 C5 -122.8(3) . . . . ?
C18 C17 C2 C11 125.3(3) . . . . ?
C18 C17 C2 C3 7.0(5) . . . . ?
C18 C17 C2B C5 -122.8(3) . . . . ?
C18 C17 C2B C11 125.3(3) . . . . ?
C18 C17 C2B C131 -12.2(10) . . . . ?
C18 C19 C20 C21 -1.1(4) . . . . ?
C19 N3 C44 O3 2.8(5) . . . . ?
C19 N3 C44 C45 174.9(4) . . . . ?
C19 N3 C44 C45B -165.4(5) . . . . ?
C19 C20 C21 C16 0.6(5) . . . . ?
C21 C16 C17 C18 -3.1(5) . . . . ?
C21 C16 C17 C2 178.3(3) . . . . ?
C21 C16 C17 C2B 178.3(3) . . . . ?
C22 N1 C7 C6 -147.4(3) . . . . ?
C22 N1 C7 C8 33.2(5) . . . . ?
C22 C23 C24 C25 -178.4(3) . . . . ?
C22 C23 C28 C27 179.4(3) . . . . ?
C23 C24 C25 C26 -1.7(5) . . . . ?
C23 C24 C25 C55 -179.5(3) . . . . ?
C24 C23 C28 C27 -1.0(5) . . . . ?
C24 C25 C26 C27 0.4(5) . . . . ?
C24 C25 C55 C56 145.6(3) . . . . ?
C24 C25 C55 C60 -34.8(5) . . . . ?
C25 C26 C27 C28 0.6(5) . . . . ?
C25 C26 C27 C29 178.8(3) . . . . ?
C25 C55 C56 C57 -178.7(3) . . . . ?
C25 C55 C60 C59 177.2(4) . . . . ?
C26 C25 C55 C56 -32.1(5) . . . . ?
C26 C25 C55 C60 147.5(4) . . . . ?
C26 C27 C28 C23 -0.3(5) . . . . ?
C26 C27 C29 C30 6.8(5) . . . . ?
C26 C27 C29 C31 -115.5(4) . . . . ?
C26 C27 C29 C32 126.0(4) . . . . ?
C28 C23 C24 C25 2.0(5) . . . . ?
C28 C27 C29 C30 -175.1(4) . . . . ?
C28 C27 C29 C31 62.6(5) . . . . ?
C28 C27 C29 C32 -55.9(5) . . . . ?
C29 C27 C28 C23 -178.5(3) . . . . ?
C33 N2 C13 C12 -4.6(6) . . . . ?
C33 N2 C13 C14 178.8(4) . . . . ?
C33 C34 C35 C36 -176.3(3) . . . . ?
C33 C34 C39 C38 176.8(3) . . . . ?
C34 C35 C36 C37 -1.0(5) . . . . ?
C34 C35 C36 C61 174.0(3) . . . . ?
C34 C35 C36 C61B 176.6(4) . . . . ?
C35 C34 C39 C38 -0.3(5) . . . . ?
C35 C36 C37 C38 0.1(5) . . . . ?
C35 C36 C61 C66 149.7(3) . . . . ?
C35 C36 C61 C62 -30.7(5) . . . . ?
C35 C36 C61B C62B 30.8(6) . . . . ?
C35 C36 C61B C66B -141.9(4) . . . . ?
C36 C37 C38 C39 0.7(5) . . . . ?
C36 C37 C38 C40 174.7(3) . . . . ?
C36 C61 C62 C63 -179.7(4) . . . . ?
C36 C61B C66B C65B 172.6(7) . . . . ?
C37 C36 C61 C66 -35.7(5) . . . . ?
C37 C36 C61 C62 144.0(3) . . . . ?
C37 C36 C61B C62B -151.6(4) . . . . ?
C37 C36 C61B C66B 35.6(7) . . . . ?
C37 C38 C39 C34 -0.6(5) . . . . ?
C37 C38 C40 C41 20.5(6) . . . . ?
C37 C38 C40 C42 142.5(4) . . . . ?
C37 C38 C40 C43 -101.7(5) . . . . ?
C39 C34 C35 C36 1.1(5) . . . . ?
C39 C38 C40 C41 -165.7(4) . . . . ?
C39 C38 C40 C42 -43.6(5) . . . . ?
C39 C38 C40 C43 72.2(5) . . . . ?
C40 C38 C39 C34 -174.7(3) . . . . ?
C44 N3 C19 C18 177.7(3) . . . . ?
C44 N3 C19 C20 -3.4(5) . . . . ?
C44 C45 C50 C49 -179.2(5) . . . . ?
C44 C45B C50B C49B 173.7(8) . . . . ?
C55 C25 C26 C27 178.1(3) . . . . ?
C55 C56 C57 C58 -0.5(6) . . . . ?
C56 C55 C60 C59 -3.2(6) . . . . ?
C56 C57 C58 C59 0.7(6) . . . . ?
C56 C57 C58 C73 178.5(4) . . . . ?
C57 C58 C59 C60 -2.2(6) . . . . ?
C57 C58 C73 C74 -26.3(6) . . . . ?
C57 C58 C73 C78 155.1(4) . . . . ?
C58 C59 C60 C55 3.6(7) . . . . ?
C58 C73 C74 C75 178.3(5) . . . . ?
C58 C73 C78 C77 179.6(4) . . . . ?
C59 C58 C73 C74 151.4(4) . . . . ?
C59 C58 C73 C78 -27.3(6) . . . . ?
C60 C55 C56 C57 1.7(5) . . . . ?
C73 C58 C59 C60 180.0(4) . . . . ?
C73 C74 C75 C76 4.0(8) . . . . ?
C73 C74 C75 C80 -164.4(8) . . . . ?
C73 C74 C75 C80B 162.1(9) . . . . ?
C74 C73 C78 C77 1.0(6) . . . . ?
C74 C75 C76 C77 -3.2(8) . . . . ?
C74 C75 C80 C81 -112.8(11) . . . . ?
C74 C75 C80 C82 9.6(15) . . . . ?
C74 C75 C80 C83 131.4(9) . . . . ?
C74 C75 C80B C81B -51.2(15) . . . . ?
C74 C75 C80B C82B 60.9(15) . . . . ?
C74 C75 C80B C83B 177.0(11) . . . . ?
C75 C76 C77 C78 1.4(7) . . . . ?
C75 C76 C77 C79 -179.6(5) . . . . ?
C76 C75 C80 C81 79.3(12) . . . . ?
C76 C75 C80 C82 -158.3(9) . . . . ?
C76 C75 C80 C83 -36.6(15) . . . . ?
C76 C75 C80B C81B 107.0(11) . . . . ?
C76 C75 C80B C82B -140.9(10) . . . . ?
C76 C75 C80B C83B -24.8(17) . . . . ?
C76 C77 C78 C73 -0.2(6) . . . . ?
C76 C77 C79 O4 13.9(7) . . . . ?
C76 C77 C79 N4 -169.5(4) . . . . ?
C78 C73 C74 C75 -2.9(7) . . . . ?
C78 C77 C79 O4 -167.2(5) . . . . ?
C78 C77 C79 N4 9.5(6) . . . . ?
C79 N4 C106 C107 27.8(6) . . . . ?
C79 N4 C106 C111 -156.3(4) . . . . ?
C79 C77 C78 C73 -179.1(4) . . . . ?
C84 C85 C86 C87 -2.0(5) . . . . ?
C84 C85 C86 C90 179.8(4) . . . . ?
C84 C64 C65 C66 -179.0(5) . . . . ?
C84 C64 C63 C62 179.0(4) . . . . ?
C84 C64B C63B C62B 177.0(7) . . . . ?
C84 C64B C65B C66B -176.7(8) . . . . ?
C85 C84 C89 C88 0.0(5) . . . . ?
C85 C84 C64 C65 -145.3(3) . . . . ?
C85 C84 C64 C63 35.7(5) . . . . ?
C85 C84 C64B C63B -29.7(7) . . . . ?
C85 C84 C64B C65B 147.2(4) . . . . ?
C85 C86 C87 C88 3.6(6) . . . . ?
C85 C86 C90 O5 152.5(4) . . . . ?
C85 C86 C90 N5 -28.9(6) . . . . ?
C86 C87 C88 C89 -3.2(5) . . . . ?
C86 C87 C88 C91 172.6(3) . . . . ?
C87 C86 C90 O5 -25.6(6) . . . . ?
C87 C86 C90 N5 153.0(4) . . . . ?
C87 C88 C89 C84 1.4(5) . . . . ?
C87 C88 C91 C92 -65.4(5) . . . . ?
C87 C88 C91 C93 54.8(5) . . . . ?
C87 C88 C91 C94 175.6(4) . . . . ?
C89 C84 C85 C86 0.3(5) . . . . ?
C89 C84 C64 C65 37.5(5) . . . . ?
C89 C84 C64 C63 -141.5(3) . . . . ?
C89 C84 C64B C63B 153.2(4) . . . . ?
C89 C84 C64B C65B -29.9(7) . . . . ?
C89 C88 C91 C92 110.2(5) . . . . ?
C89 C88 C91 C93 -129.7(4) . . . . ?
C89 C88 C91 C94 -8.8(5) . . . . ?
C90 N5 C112 C113 22.1(7) . . . . ?
C90 N5 C112 C117 -157.7(4) . . . . ?
C90 C86 C87 C88 -178.2(3) . . . . ?
C91 C88 C89 C84 -174.2(3) . . . . ?
C95 C96 C97 C98 -0.5(6) . . . . ?
C95 C96 C97 C101 178.8(4) . . . . ?
C95 C70B C71B C72B 177.1(5) . . . . ?
C95 C70 C69 C68 -165.4(6) . . . . ?
C96 C95 C100 C99 -2.5(10) . . . . ?
C96 C95 C70B C69B -60.8(6) . . . . ?
C96 C95 C70B C71B 121.9(4) . . . . ?
C96 C95 C70 C71 63.3(6) . . . . ?
C96 C95 C70 C69 -129.9(5) . . . . ?
C96 C97 C98 C99 1.6(6) . . . . ?
C96 C97 C101 O6 11.7(5) . . . . ?
C96 C97 C101 N6 -167.6(3) . . . . ?
C97 C98 C99 C100 -3.0(8) . . . . ?
C97 C98 C99 C102 177.3(5) . . . . ?
C98 C97 C101 O6 -169.0(4) . . . . ?
C98 C97 C101 N6 11.7(5) . . . . ?
C98 C99 C100 C95 3.5(10) . . . . ?
C98 C99 C102 C103 -12.1(8) . . . . ?
C98 C99 C102 C104 -126.9(6) . . . . ?
C98 C99 C102 C105 108.6(6) . . . . ?
C100 C95 C96 C97 1.0(8) . . . . ?
C100 C95 C70B C69B 138.0(5) . . . . ?
C100 C95 C70B C71B -39.3(7) . . . . ?
C100 C95 C70 C71 -131.0(6) . . . . ?
C100 C95 C70 C69 35.9(9) . . . . ?
C100 C99 C102 C103 168.3(6) . . . . ?
C100 C99 C102 C104 53.4(8) . . . . ?
C100 C99 C102 C105 -71.1(7) . . . . ?
C101 N6 C118 C119 -29.4(5) . . . . ?
C101 N6 C118 C123 153.9(3) . . . . ?
C101 C97 C98 C99 -177.6(4) . . . . ?
C102 C99 C100 C95 -176.8(6) . . . . ?
C106 N4 C79 O4 -4.5(7) . . . . ?
C106 N4 C79 C77 179.0(3) . . . . ?
C106 C107 C108 C109 -0.9(6) . . . . ?
C107 C106 C111 C110 -0.8(5) . . . . ?
C107 C108 C109 C110 1.9(6) . . . . ?
C107 C108 C109 C124 179.9(4) . . . . ?
C108 C109 C110 C111 -2.4(5) . . . . ?
C108 C109 C110 C425 177.0(3) . . . . ?
C108 C109 C110 C125 177.0(3) . . . . ?
C108 C109 C110 C525 177.0(3) . . . . ?
C108 C109 C124 C115 -121.4(4) . . . . ?
C108 C109 C124 C121 127.4(4) . . . . ?
C109 C110 C111 C106 1.8(5) . . . . ?
C109 C110 C425 C116 -54.3(3) . . . . ?
C109 C110 C425 C120 55.0(3) . . . . ?
C109 C110 C425 C2E -171.0(7) . . . . ?
C109 C110 C125 C116 -54.3(3) . . . . ?
C109 C110 C125 C120 55.0(3) . . . . ?
C109 C110 C125 C126 179.0(5) . . . . ?
C109 C110 C525 C116 -54.3(3) . . . . ?
C109 C110 C525 C120 55.0(3) . . . . ?
C109 C110 C525 C2I 173.0(7) . . . . ?
C110 C109 C124 C115 56.7(3) . . . . ?
C110 C109 C124 C121 -54.6(4) . . . . ?
C110 C125 C126 O9 85.5(12) . . . . ?
C110 C125 C126 O10 -91.0(13) . . . . ?
C111 C106 C107 C108 0.4(6) . . . . ?
C111 C110 C425 C116 125.1(3) . . . . ?
C111 C110 C425 C120 -125.6(3) . . . . ?
C111 C110 C425 C2E 8.3(8) . . . . ?
C111 C110 C125 C116 125.1(3) . . . . ?
C111 C110 C125 C120 -125.6(3) . . . . ?
C111 C110 C125 C126 -1.7(6) . . . . ?
C111 C110 C525 C116 125.1(3) . . . . ?
C111 C110 C525 C120 -125.6(3) . . . . ?
C111 C110 C525 C2I -7.6(8) . . . . ?
C112 N5 C90 O5 -2.2(7) . . . . ?
C112 N5 C90 C86 179.2(4) . . . . ?
C112 C113 C114 C115 1.0(7) . . . . ?
C113 C112 C117 C116 -1.4(6) . . . . ?
C113 C114 C115 C116 -1.3(6) . . . . ?
C113 C114 C115 C124 176.8(4) . . . . ?
C114 C115 C116 C117 0.4(5) . . . . ?
C114 C115 C116 C425 177.9(3) . . . . ?
C114 C115 C116 C125 177.9(3) . . . . ?
C114 C115 C116 C525 177.9(3) . . . . ?
C114 C115 C124 C109 126.1(3) . . . . ?
C114 C115 C124 C121 -120.2(3) . . . . ?
C115 C116 C117 C112 1.0(5) . . . . ?
C115 C116 C425 C110 55.1(3) . . . . ?
C115 C116 C425 C120 -55.4(3) . . . . ?
C115 C116 C425 C2E -178.1(5) . . . . ?
C115 C116 C125 C110 55.1(3) . . . . ?
C115 C116 C125 C120 -55.4(3) . . . . ?
C115 C116 C125 C126 172.9(6) . . . . ?
C115 C116 C525 C110 55.1(3) . . . . ?
C115 C116 C525 C120 -55.4(3) . . . . ?
C115 C116 C525 C2I -173.4(8) . . . . ?
C116 C115 C124 C109 -55.7(3) . . . . ?
C116 C115 C124 C121 58.0(3) . . . . ?
C116 C125 C126 O9 -32.2(14) . . . . ?
C116 C125 C126 O10 151.3(11) . . . . ?
C117 C112 C113 C114 0.4(7) . . . . ?
C117 C116 C425 C110 -127.5(3) . . . . ?
C117 C116 C425 C120 121.9(3) . . . . ?
C117 C116 C425 C2E -0.8(6) . . . . ?
C117 C116 C125 C110 -127.5(3) . . . . ?
C117 C116 C125 C120 121.9(3) . . . . ?
C117 C116 C125 C126 -9.8(7) . . . . ?
C117 C116 C525 C110 -127.5(3) . . . . ?
C117 C116 C525 C120 121.9(3) . . . . ?
C117 C116 C525 C2I 4.0(8) . . . . ?
C118 N6 C101 O6 7.1(5) . . . . ?
C118 N6 C101 C97 -173.6(3) . . . . ?
C118 C119 C120 C121 -0.5(4) . . . . ?
C118 C119 C120 C425 176.8(3) . . . . ?
C118 C119 C120 C125 176.8(3) . . . . ?
C118 C119 C120 C525 176.8(3) . . . . ?
C119 C118 C123 C122 3.0(5) . . . . ?
C119 C120 C121 C122 2.5(4) . . . . ?
C119 C120 C121 C124 178.9(3) . . . . ?
C119 C120 C425 C110 127.3(3) . . . . ?
C119 C120 C425 C116 -122.3(3) . . . . ?
C119 C120 C425 C2E -8.2(7) . . . . ?
C119 C120 C125 C110 127.3(3) . . . . ?
C119 C120 C125 C116 -122.3(3) . . . . ?
C119 C120 C125 C126 10.8(7) . . . . ?
C119 C120 C525 C110 127.3(3) . . . . ?
C119 C120 C525 C116 -122.3(3) . . . . ?
C119 C120 C525 C2I 3.2(7) . . . . ?
C120 C121 C122 C123 -1.8(4) . . . . ?
C120 C121 C124 C109 54.1(3) . . . . ?
C120 C121 C124 C115 -58.1(3) . . . . ?
C120 C125 C126 O9 -157.9(11) . . . . ?
C120 C125 C126 O10 25.6(14) . . . . ?
C121 C120 C425 C110 -55.2(3) . . . . ?
C121 C120 C425 C116 55.1(3) . . . . ?
C121 C120 C425 C2E 169.2(6) . . . . ?
C121 C120 C125 C110 -55.2(3) . . . . ?
C121 C120 C125 C116 55.1(3) . . . . ?
C121 C120 C125 C126 -171.7(6) . . . . ?
C121 C120 C525 C110 -55.2(3) . . . . ?
C121 C120 C525 C116 55.1(3) . . . . ?
C121 C120 C525 C2I -179.3(6) . . . . ?
C121 C122 C123 C118 -0.9(5) . . . . ?
C122 C121 C124 C109 -129.8(3) . . . . ?
C122 C121 C124 C115 118.1(3) . . . . ?
C123 C118 C119 C120 -2.2(4) . . . . ?
C124 C109 C110 C111 179.4(3) . . . . ?
C124 C109 C110 C425 -1.2(4) . . . . ?
C124 C109 C110 C125 -1.2(4) . . . . ?
C124 C109 C110 C525 -1.2(4) . . . . ?
C124 C115 C116 C117 -178.0(3) . . . . ?
C124 C115 C116 C425 -0.4(4) . . . . ?
C124 C115 C116 C125 -0.4(4) . . . . ?
C124 C115 C116 C525 -0.4(4) . . . . ?
C124 C121 C122 C123 -177.7(3) . . . . ?
O9B C2E C425 C110 23.5(15) . . . . ?
O9B C2E C425 C116 -93.7(13) . . . . ?
O9B C2E C425 C120 152.6(11) . . . . ?
O10B C2E C425 C110 -165.9(10) . . . . ?
O10B C2E C425 C116 76.9(12) . . . . ?
O10B C2E C425 C120 -36.9(14) . . . . ?
C2 C5 C6 C7 -175.9(3) . . . . ?
C2 C11 C12 C13 175.6(3) . . . . ?
C2 C17 C18 C19 -179.1(3) . . . . ?
C47 C46 C45 C44 179.1(5) . . . . ?
C47 C46 C45 C50 0.0 . . . . ?
C47 C67B C68B C69B -179.0(4) . . . . ?
C47 C67B C72B C71B 179.0(5) . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C46 C47 C67B C68B 47.5(5) . . . . ?
C46 C47 C67B C72B -131.5(4) . . . . ?
C46 C45 C50 C49 0.0 . . . . ?
C45 C50 C49 C48 0.0 . . . . ?
C45 C50 C49 C51 177.4(8) . . . . ?
C50 C49 C48 C47 0.0 . . . . ?
C50 C49 C51 C52 132.0(8) . . . . ?
C50 C49 C51 C53 -119.1(11) . . . . ?
C50 C49 C51 C54 14.0(14) . . . . ?
C48 C47 C46 C45 0.0 . . . . ?
C48 C47 C67B C68B -136.4(3) . . . . ?
C48 C47 C67B C72B 44.6(5) . . . . ?
C48 C49 C51 C52 -50.6(10) . . . . ?
C48 C49 C51 C53 58.3(14) . . . . ?
C48 C49 C51 C54 -168.7(10) . . . . ?
C51 C49 C48 C47 -177.4(8) . . . . ?
C64 C84 C85 C86 -177.1(4) . . . . ?
C64 C84 C89 C88 177.2(4) . . . . ?
C64 C65 C66 C61 0.0 . . . . ?
C65 C64 C63 C62 0.0 . . . . ?
C65 C66 C61 C36 179.7(4) . . . . ?
C65 C66 C61 C62 0.0 . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
C61 C36 C37 C38 -174.4(4) . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C67B C47 C46 C45 176.2(5) . . . . ?
C67B C47 C48 C49 -176.0(5) . . . . ?
C67B C68B C69B C70B 0.0 . . . . ?
C68B C67B C72B C71B 0.0 . . . . ?
C68B C69B C70B C95 -177.5(4) . . . . ?
C68B C69B C70B C71B 0.0 . . . . ?
C69B C70B C71B C72B 0.0 . . . . ?
C70B C95 C96 C97 -160.4(4) . . . . ?
C70B C95 C100 C99 158.6(6) . . . . ?
C70B C71B C72B C67B 0.0 . . . . ?
C72B C67B C68B C69B 0.0 . . . . ?
C80 C75 C76 C77 164.8(8) . . . . ?
C425 C110 C111 C106 -177.5(3) . . . . ?
C425 C116 C117 C112 -176.2(3) . . . . ?
C425 C120 C121 C122 -175.1(3) . . . . ?
C425 C120 C121 C124 1.2(3) . . . . ?
C2B C5 C6 C7 -175.9(3) . . . . ?
C2B C11 C12 C13 175.6(3) . . . . ?
C2B C17 C18 C19 -179.1(3) . . . . ?
C47B C46B C45B C44 -173.1(9) . . . . ?
C47B C46B C45B C50B 0.0 . . . . ?
C47B C67 C72 C71 -173.9(6) . . . . ?
C47B C67 C68 C69 173.1(7) . . . . ?
C46B C47B C48B C49B 0.0 . . . . ?
C46B C47B C67 C72 -48.4(7) . . . . ?
C46B C47B C67 C68 138.1(5) . . . . ?
C46B C45B C50B C49B 0.0 . . . . ?
C45B C50B C49B C48B 0.0 . . . . ?
C45B C50B C49B C51B -173.8(10) . . . . ?
C50B C49B C48B C47B 0.0 . . . . ?
C50B C49B C51B C52B 106.4(12) . . . . ?
C50B C49B C51B C53B -134.6(9) . . . . ?
C50B C49B C51B C54B -15.6(15) . . . . ?
C48B C47B C46B C45B 0.0 . . . . ?
C48B C47B C67 C72 128.0(5) . . . . ?
C48B C47B C67 C68 -45.5(8) . . . . ?
C48B C49B C51B C52B -67.5(15) . . . . ?
C48B C49B C51B C53B 51.5(12) . . . . ?
C48B C49B C51B C54B 170.6(10) . . . . ?
C51B C49B C48B C47B 173.9(10) . . . . ?
C64B C84 C85 C86 -176.8(5) . . . . ?
C64B C84 C89 C88 177.3(5) . . . . ?
C64B C63B C62B C61B 0.0 . . . . ?
C63B C64B C65B C66B 0.0 . . . . ?
C63B C62B C61B C36 -172.9(7) . . . . ?
C63B C62B C61B C66B 0.0 . . . . ?
C62B C61B C66B C65B 0.0 . . . . ?
C61B C36 C37 C38 -177.5(4) . . . . ?
C61B C66B C65B C64B 0.0 . . . . ?
C65B C64B C63B C62B 0.0 . . . . ?
C67 C47B C46B C45B 176.5(8) . . . . ?
C67 C47B C48B C49B -176.3(9) . . . . ?
C67 C72 C71 C70 0.0 . . . . ?
C72 C67 C68 C69 0.0 . . . . ?
C72 C71 C70 C95 168.7(5) . . . . ?
C72 C71 C70 C69 0.0 . . . . ?
C71 C70 C69 C68 0.0 . . . . ?
C70 C95 C96 C97 167.5(4) . . . . ?
C70 C95 C100 C99 -167.8(6) . . . . ?
C70 C69 C68 C67 0.0 . . . . ?
C68 C67 C72 C71 0.0 . . . . ?
C80B C75 C76 C77 -162.2(9) . . . . ?
C125 C110 C111 C106 -177.5(3) . . . . ?
C125 C116 C117 C112 -176.2(3) . . . . ?
C125 C120 C121 C122 -175.1(3) . . . . ?
C125 C120 C121 C124 1.2(3) . . . . ?
O9C C2I C525 C110 144.6(14) . . . . ?
O9C C2I C525 C116 18.2(19) . . . . ?
O9C C2I C525 C120 -98.1(16) . . . . ?
O10C C2I C525 C110 -35.4(17) . . . . ?
O10C C2I C525 C116 -161.8(13) . . . . ?
O10C C2I C525 C120 81.8(16) . . . . ?
C525 C110 C111 C106 -177.5(3) . . . . ?
C525 C116 C117 C112 -176.2(3) . . . . ?
C525 C120 C121 C122 -175.1(3) . . . . ?
C525 C120 C121 C124 1.2(3) . . . . ?
O201 C222 C223 C224 168.7(3) . . . . ?
O201 C222 C223 C228 -13.1(5) . . . . ?
N201 C207 C208 C209 175.5(3) . . . . ?
N201 C222 C223 C224 -10.5(5) . . . . ?
N201 C222 C223 C228 167.8(3) . . . . ?
N204 C304 C305 C306 -176.1(4) . . . . ?
N204 C304 C309 C308 177.1(5) . . . . ?
N205 C311 C312 C313 -176.2(3) . . . . ?
N205 C311 C316 C315 175.4(3) . . . . ?
C201 C204 C205 C206 176.4(3) . . . . ?
C201 C204 C205 C202 -1.6(4) . . . . ?
C201 C204 C205 C602 -1.6(4) . . . . ?
C201 C204 C209 C208 -178.5(3) . . . . ?
C201 C210 C211 C212 178.6(3) . . . . ?
C201 C210 C211 C202 -2.5(4) . . . . ?
C201 C210 C211 C602 -2.5(4) . . . . ?
C201 C210 C215 C214 -178.6(3) . . . . ?
C201 C216 C217 C218 179.2(3) . . . . ?
C201 C216 C217 C202 -1.7(4) . . . . ?
C201 C216 C217 C602 -1.7(4) . . . . ?
C201 C216 C221 C220 179.7(3) . . . . ?
C204 C201 C210 C211 57.9(3) . . . . ?
C204 C201 C210 C215 -123.2(3) . . . . ?
C204 C201 C216 C217 -54.0(4) . . . . ?
C204 C201 C216 C221 123.6(4) . . . . ?
C204 C205 C206 C207 1.7(5) . . . . ?
C204 C205 C202 C211 56.9(4) . . . . ?
C204 C205 C202 C217 -53.2(3) . . . . ?
C204 C205 C202 C203 -172.4(4) . . . . ?
C204 C205 C602 C211 56.9(4) . . . . ?
C204 C205 C602 C217 -53.2(3) . . . . ?
C204 C205 C602 C603 172.9(6) . . . . ?
C205 C204 C209 C208 2.3(5) . . . . ?
C205 C206 C207 N201 -177.5(3) . . . . ?
C205 C206 C207 C208 2.9(5) . . . . ?
C205 C202 C203 O207 21.5(8) . . . . ?
C205 C202 C203 O208 -167.7(4) . . . . ?
C205 C602 C603 O607 113.8(16) . . . . ?
C205 C602 C603 O608 -66.0(15) . . . . ?
C206 C205 C202 C211 -120.9(3) . . . . ?
C206 C205 C202 C217 129.0(3) . . . . ?
C206 C205 C202 C203 9.8(5) . . . . ?
C206 C205 C602 C211 -120.9(3) . . . . ?
C206 C205 C602 C217 129.0(3) . . . . ?
C206 C205 C602 C603 -4.9(7) . . . . ?
C206 C207 C208 C209 -5.0(5) . . . . ?
C207 N201 C222 O201 3.9(5) . . . . ?
C207 N201 C222 C223 -177.0(3) . . . . ?
C207 C208 C209 C204 2.3(5) . . . . ?
C209 C204 C205 C206 -4.3(5) . . . . ?
C209 C204 C205 C202 177.7(3) . . . . ?
C209 C204 C205 C602 177.7(3) . . . . ?
C210 C201 C204 C205 -55.6(4) . . . . ?
C210 C201 C204 C209 125.1(4) . . . . ?
C210 C201 C216 C217 57.0(3) . . . . ?
C210 C201 C216 C221 -125.4(4) . . . . ?
C210 C211 C212 C213 0.6(5) . . . . ?
C210 C211 C202 C205 -54.3(3) . . . . ?
C210 C211 C202 C217 56.6(3) . . . . ?
C210 C211 C202 C203 174.5(3) . . . . ?
C210 C211 C602 C205 -54.3(3) . . . . ?
C210 C211 C602 C217 56.6(3) . . . . ?
C210 C211 C602 C603 -168.2(6) . . . . ?
C211 C210 C215 C214 0.2(5) . . . . ?
C211 C212 C213 C214 -0.6(5) . . . . ?
C211 C212 C213 N202 -174.5(10) . . . . ?
C211 C212 C213 N602 173.6(10) . . . . ?
C211 C202 C203 O207 146.5(6) . . . . ?
C211 C202 C203 O208 -42.7(6) . . . . ?
C211 C602 C603 O607 -133.5(16) . . . . ?
C211 C602 C603 O608 46.6(16) . . . . ?
C212 C211 C202 C205 124.5(3) . . . . ?
C212 C211 C202 C217 -124.6(3) . . . . ?
C212 C211 C202 C203 -6.7(5) . . . . ?
C212 C211 C602 C205 124.5(3) . . . . ?
C212 C211 C602 C217 -124.6(3) . . . . ?
C212 C211 C602 C603 10.6(7) . . . . ?
C212 C213 C214 C215 0.5(5) . . . . ?
C212 C213 N202 C233 -173.5(18) . . . . ?
C212 C213 N602 C633 176.2(13) . . . . ?
C213 C214 C215 C210 -0.3(5) . . . . ?
C213 N202 C233 O202 -17(3) . . . . ?
C213 N202 C233 C234 164.2(17) . . . . ?
C213 N602 C633 O602 7(3) . . . . ?
C213 N602 C633 C634 178.2(14) . . . . ?
C214 C213 N202 C233 13(3) . . . . ?
C214 C213 N602 C633 -10(2) . . . . ?
C215 C210 C211 C212 -0.4(5) . . . . ?
C215 C210 C211 C202 178.5(3) . . . . ?
C215 C210 C211 C602 178.5(3) . . . . ?
C216 C201 C204 C205 56.3(4) . . . . ?
C216 C201 C204 C209 -122.9(4) . . . . ?
C216 C201 C210 C211 -54.8(3) . . . . ?
C216 C201 C210 C215 124.1(3) . . . . ?
C216 C217 C218 C219 -0.6(5) . . . . ?
C216 C217 C202 C205 55.4(3) . . . . ?
C216 C217 C202 C211 -54.7(3) . . . . ?
C216 C217 C202 C203 -178.8(3) . . . . ?
C216 C217 C602 C205 55.4(3) . . . . ?
C216 C217 C602 C211 -54.7(3) . . . . ?
C216 C217 C602 C603 178.8(8) . . . . ?
C217 C216 C221 C220 -2.8(5) . . . . ?
C217 C218 C219 C220 1.0(5) . . . . ?
C217 C218 C219 N203 179.8(5) . . . . ?
C217 C218 C219 N603 -178.8(11) . . . . ?
C217 C202 C203 O207 -97.0(6) . . . . ?
C217 C202 C203 O208 73.8(5) . . . . ?
C217 C602 C603 O607 -9(2) . . . . ?
C217 C602 C603 O608 171.0(11) . . . . ?
C218 C217 C202 C205 -125.6(3) . . . . ?
C218 C217 C202 C211 124.3(3) . . . . ?
C218 C217 C202 C203 0.2(5) . . . . ?
C218 C217 C602 C205 -125.6(3) . . . . ?
C218 C217 C602 C211 124.3(3) . . . . ?
C218 C217 C602 C603 -2.2(9) . . . . ?
C218 C219 C220 C221 -2.3(5) . . . . ?
C218 C219 N203 C244 29.7(15) . . . . ?
C218 C219 N603 C644 -166(2) . . . . ?
C219 C220 C221 C216 3.2(5) . . . . ?
C219 N203 C244 O203 -11.2(17) . . . . ?
C219 N203 C244 C245 173.0(9) . . . . ?
C219 N603 C644 O603 35(5) . . . . ?
C219 N603 C644 C645 -174.6(19) . . . . ?
C220 C219 N203 C244 -151.5(10) . . . . ?
C220 C219 N603 C644 14(3) . . . . ?
C221 C216 C217 C218 1.5(5) . . . . ?
C221 C216 C217 C202 -179.4(3) . . . . ?
C221 C216 C217 C602 -179.4(3) . . . . ?
C222 N201 C207 C206 141.2(3) . . . . ?
C222 N201 C207 C208 -39.3(5) . . . . ?
C222 C223 C224 C225 177.5(3) . . . . ?
C222 C223 C228 C227 -177.6(4) . . . . ?
C223 C224 C225 C226 1.4(5) . . . . ?
C223 C224 C225 C255 -175.1(3) . . . . ?
C224 C223 C228 C227 0.8(6) . . . . ?
C224 C225 C226 C227 -2.4(6) . . . . ?
C224 C225 C255 C256 -154.8(4) . . . . ?
C224 C225 C255 C260 28.3(6) . . . . ?
C225 C226 C227 C228 2.5(7) . . . . ?
C225 C226 C227 C229 -179.8(5) . . . . ?
C225 C255 C256 C257 -175.5(4) . . . . ?
C225 C255 C260 C259 175.6(4) . . . . ?
C226 C225 C255 C256 28.8(6) . . . . ?
C226 C225 C255 C260 -148.1(4) . . . . ?
C226 C227 C228 C223 -1.6(7) . . . . ?
C226 C227 C229 C230 2.0(8) . . . . ?
C226 C227 C229 C231 123.9(8) . . . . ?
C226 C227 C229 C232 -116.5(7) . . . . ?
C228 C223 C224 C225 -0.7(5) . . . . ?
C228 C227 C229 C230 179.8(6) . . . . ?
C228 C227 C229 C231 -58.4(9) . . . . ?
C228 C227 C229 C232 61.3(7) . . . . ?
C229 C227 C228 C223 -179.5(5) . . . . ?
C255 C225 C226 C227 174.1(4) . . . . ?
C255 C256 C257 C258 -0.7(7) . . . . ?
C256 C255 C260 C259 -1.5(6) . . . . ?
C256 C257 C258 C259 -0.4(7) . . . . ?
C256 C257 C258 C273 178.9(4) . . . . ?
C257 C258 C259 C260 0.5(7) . . . . ?
C257 C258 C273 C274 -143.8(5) . . . . ?
C257 C258 C273 C278 39.3(7) . . . . ?
C258 C259 C260 C255 0.5(7) . . . . ?
C258 C273 C274 C275 -179.1(5) . . . . ?
C258 C273 C278 C277 -179.5(5) . . . . ?
C259 C258 C273 C274 35.4(8) . . . . ?
C259 C258 C273 C278 -141.5(5) . . . . ?
C260 C255 C256 C257 1.6(7) . . . . ?
C273 C258 C259 C260 -178.8(4) . . . . ?
C273 C274 C275 C276 0.7(8) . . . . ?
C273 C274 C275 C303 -179.0(5) . . . . ?
C274 C273 C278 C277 3.4(8) . . . . ?
C274 C275 C276 C277 -0.4(9) . . . . ?
C274 C275 C303 O204 149.1(6) . . . . ?
C274 C275 C303 N204 -32.9(8) . . . . ?
C275 C276 C277 C278 1.5(9) . . . . ?
C275 C276 C277 C279 179.3(6) . . . . ?
C276 C275 C303 O204 -30.6(9) . . . . ?
C276 C275 C303 N204 147.4(5) . . . . ?
C276 C277 C278 C273 -3.1(9) . . . . ?
C276 C277 C279 C280 122.8(7) . . . . ?
C276 C277 C279 C281 -121.5(7) . . . . ?
C276 C277 C279 C282 1.4(9) . . . . ?
C278 C273 C274 C275 -2.1(8) . . . . ?
C278 C277 C279 C280 -59.4(6) . . . . ?
C278 C277 C279 C281 56.3(9) . . . . ?
C278 C277 C279 C282 179.1(6) . . . . ?
C279 C277 C278 C273 179.0(6) . . . . ?
C283 C284 C285 C286 0.1(6) . . . . ?
C283 C284 C285 C310 179.9(4) . . . . ?
C283 C264 C263 C262 172.8(6) . . . . ?
C283 C664 C663 C662 170.1(6) . . . . ?
C284 C283 C288 C287 1.5(7) . . . . ?
C284 C283 C264 C265 37.9(6) . . . . ?
C284 C283 C264 C263 -135.3(5) . . . . ?
C284 C283 C664 C665 -44.3(6) . . . . ?
C284 C283 C664 C663 145.7(4) . . . . ?
C284 C285 C286 C287 1.2(6) . . . . ?
C284 C285 C310 O205 -28.4(6) . . . . ?
C284 C285 C310 N205 150.4(4) . . . . ?
C285 C286 C287 C288 -1.1(6) . . . . ?
C285 C286 C287 C289 -178.7(4) . . . . ?
C286 C285 C310 O205 151.4(4) . . . . ?
C286 C285 C310 N205 -29.8(6) . . . . ?
C286 C287 C288 C283 -0.3(7) . . . . ?
C286 C287 C289 C290 92.5(7) . . . . ?
C286 C287 C289 C291 -146.5(5) . . . . ?
C286 C287 C289 C292 -25.4(8) . . . . ?
C288 C283 C284 C285 -1.4(6) . . . . ?
C288 C283 C264 C265 -147.8(4) . . . . ?
C288 C283 C264 C263 39.1(7) . . . . ?
C288 C283 C664 C665 137.7(5) . . . . ?
C288 C283 C664 C663 -32.3(7) . . . . ?
C288 C287 C289 C290 -85.0(7) . . . . ?
C288 C287 C289 C291 36.0(7) . . . . ?
C288 C287 C289 C292 157.1(7) . . . . ?
C289 C287 C288 C283 177.2(4) . . . . ?
C303 N204 C304 C305 177.1(5) . . . . ?
C303 N204 C304 C309 0.5(8) . . . . ?
C303 C275 C276 C277 179.3(6) . . . . ?
C304 N204 C303 O204 1.6(9) . . . . ?
C304 N204 C303 C275 -176.4(5) . . . . ?
C304 C305 C306 C307 -0.8(7) . . . . ?
C304 C305 C306 C325 177.7(4) . . . . ?
C304 C305 C306 C725 177.7(4) . . . . ?
C305 C304 C309 C308 0.5(7) . . . . ?
C305 C306 C307 C308 -0.6(6) . . . . ?
C305 C306 C307 C324 175.8(4) . . . . ?
C305 C306 C325 C313 130.6(5) . . . . ?
C305 C306 C325 C320 -121.4(5) . . . . ?
C305 C306 C325 C326 14.2(6) . . . . ?
C305 C306 C725 C313 130.6(5) . . . . ?
C305 C306 C725 C320 -121.4(5) . . . . ?
C305 C306 C725 C726 -20.2(11) . . . . ?
C306 C307 C308 C309 1.9(7) . . . . ?
C306 C307 C324 C314 56.5(4) . . . . ?
C306 C307 C324 C321 -54.1(4) . . . . ?
C306 C325 C326 O209 -138.3(7) . . . . ?
C306 C325 C326 O210 51.0(6) . . . . ?
C306 C725 C726 O609 -24.4(18) . . . . ?
C306 C725 C726 O610 168.7(15) . . . . ?
C307 C306 C325 C313 -50.9(5) . . . . ?
C307 C306 C325 C320 57.1(4) . . . . ?
C307 C306 C325 C326 -167.2(4) . . . . ?
C307 C306 C725 C313 -50.9(5) . . . . ?
C307 C306 C725 C320 57.1(4) . . . . ?
C307 C306 C725 C726 158.4(9) . . . . ?
C307 C308 C309 C304 -1.9(7) . . . . ?
C308 C307 C324 C314 -127.5(4) . . . . ?
C308 C307 C324 C321 121.9(5) . . . . ?
C309 C304 C305 C306 0.8(7) . . . . ?
C310 N205 C311 C312 29.1(5) . . . . ?
C310 N205 C311 C316 -150.5(4) . . . . ?
C310 C285 C286 C287 -178.6(4) . . . . ?
C311 N205 C310 O205 -9.3(7) . . . . ?
C311 N205 C310 C285 172.0(3) . . . . ?
C311 C312 C313 C314 1.3(6) . . . . ?
C311 C312 C313 C325 -178.4(4) . . . . ?
C311 C312 C313 C725 -178.4(4) . . . . ?
C312 C311 C316 C315 -4.3(5) . . . . ?
C312 C313 C314 C315 -5.5(6) . . . . ?
C312 C313 C314 C324 179.4(4) . . . . ?
C312 C313 C325 C306 -126.5(4) . . . . ?
C312 C313 C325 C320 123.4(4) . . . . ?
C312 C313 C325 C326 -8.5(6) . . . . ?
C312 C313 C725 C306 -126.5(4) . . . . ?
C312 C313 C725 C320 123.4(4) . . . . ?
C312 C313 C725 C726 26.8(10) . . . . ?
C313 C314 C315 C316 4.8(5) . . . . ?
C313 C314 C324 C307 -53.8(4) . . . . ?
C313 C314 C324 C321 58.2(5) . . . . ?
C313 C325 C326 O209 105.0(7) . . . . ?
C313 C325 C326 O210 -65.8(6) . . . . ?
C313 C725 C726 O609 -172.2(11) . . . . ?
C313 C725 C726 O610 20.9(19) . . . . ?
C314 C313 C325 C306 53.8(5) . . . . ?
C314 C313 C325 C320 -56.3(4) . . . . ?
C314 C313 C325 C326 171.8(4) . . . . ?
C314 C313 C725 C306 53.8(5) . . . . ?
C314 C313 C725 C320 -56.3(4) . . . . ?
C314 C313 C725 C726 -152.9(8) . . . . ?
C314 C315 C316 C311 0.1(5) . . . . ?
C315 C314 C324 C307 131.6(4) . . . . ?
C315 C314 C324 C321 -116.4(4) . . . . ?
C316 C311 C312 C313 3.5(5) . . . . ?
C318 C319 C320 C321 1.2(7) . . . . ?
C318 C319 C320 C325 179.0(5) . . . . ?
C318 C319 C320 C725 179.0(5) . . . . ?
C318 N206 C317 O206 -7(2) . . . . ?
C318 N206 C317 C295 170.3(11) . . . . ?
C318 N606 C717 O606 7(2) . . . . ?
C318 N606 C717 C695 169.2(14) . . . . ?
C319 C318 C323 C322 4.6(10) . . . . ?
C319 C318 N206 C317 160.6(13) . . . . ?
C319 C318 N606 C717 150.9(12) . . . . ?
C319 C320 C321 C322 0.6(7) . . . . ?
C319 C320 C321 C324 176.5(4) . . . . ?
C319 C320 C325 C306 127.2(5) . . . . ?
C319 C320 C325 C313 -120.6(5) . . . . ?
C319 C320 C325 C326 0.0(7) . . . . ?
C319 C320 C725 C306 127.2(5) . . . . ?
C319 C320 C725 C313 -120.6(5) . . . . ?
C319 C320 C725 C726 -0.7(8) . . . . ?
C320 C321 C322 C323 0.3(9) . . . . ?
C320 C321 C324 C307 56.6(5) . . . . ?
C320 C321 C324 C314 -57.0(5) . . . . ?
C320 C325 C326 O209 -13.2(8) . . . . ?
C320 C325 C326 O210 176.0(4) . . . . ?
C320 C725 C726 O609 84.2(14) . . . . ?
C320 C725 C726 O610 -82.7(17) . . . . ?
C321 C320 C325 C306 -54.8(4) . . . . ?
C321 C320 C325 C313 57.4(4) . . . . ?
C321 C320 C325 C326 178.0(4) . . . . ?
C321 C320 C725 C306 -54.8(4) . . . . ?
C321 C320 C725 C313 57.4(4) . . . . ?
C321 C320 C725 C726 177.2(6) . . . . ?
C321 C322 C323 C318 -2.8(10) . . . . ?
C322 C321 C324 C307 -127.6(5) . . . . ?
C322 C321 C324 C314 118.8(5) . . . . ?
C323 C318 C319 C320 -3.9(9) . . . . ?
C323 C318 N206 C317 -9.6(17) . . . . ?
C323 C318 N606 C717 -34.6(19) . . . . ?
C324 C307 C308 C309 -173.9(4) . . . . ?
C324 C314 C315 C316 179.1(3) . . . . ?
C324 C321 C322 C323 -175.3(6) . . . . ?
O202 C233 C234 C235 174.6(11) . . . . ?
O202 C233 C234 C239 -6.4(16) . . . . ?
O203 C244 C245 C246 -19.4(8) . . . . ?
O203 C244 C245 C250 155.5(5) . . . . ?
N202 C213 C214 C215 173.2(12) . . . . ?
N202 C233 C234 C235 -6.8(18) . . . . ?
N202 C233 C234 C239 172.2(13) . . . . ?
N203 C219 C220 C221 178.9(6) . . . . ?
N203 C244 C245 C246 156.6(8) . . . . ?
N203 C244 C245 C250 -28.5(10) . . . . ?
N206 C318 C319 C320 -173.0(7) . . . . ?
N206 C318 C323 C322 175.5(7) . . . . ?
C202 C205 C206 C207 179.3(3) . . . . ?
C202 C211 C212 C213 -178.1(3) . . . . ?
C202 C217 C218 C219 -179.5(3) . . . . ?
C233 C234 C239 C238 -179.1(8) . . . . ?
C236 C235 C234 C233 179.0(9) . . . . ?
C236 C235 C234 C239 0.0 . . . . ?
C236 C261 C266 C265 176.8(7) . . . . ?
C236 C261 C262 C263 -176.6(7) . . . . ?
C235 C236 C237 C238 0.0 . . . . ?
C235 C236 C261 C266 -33.5(6) . . . . ?
C235 C236 C261 C262 143.2(4) . . . . ?
C235 C234 C239 C238 0.0 . . . . ?
C234 C239 C238 C237 0.0 . . . . ?
C234 C239 C238 C240 175.4(8) . . . . ?
C239 C238 C237 C236 0.0 . . . . ?
C239 C238 C240 C241 126.2(10) . . . . ?
C239 C238 C240 C242 -3.4(13) . . . . ?
C239 C238 C240 C243 -119.3(8) . . . . ?
C237 C236 C235 C234 0.0 . . . . ?
C237 C236 C261 C266 145.1(4) . . . . ?
C237 C236 C261 C262 -38.2(8) . . . . ?
C237 C238 C240 C241 -58.3(12) . . . . ?
C237 C238 C240 C242 172.1(9) . . . . ?
C237 C238 C240 C243 56.2(9) . . . . ?
C240 C238 C237 C236 -175.6(7) . . . . ?
C244 C245 C250 C249 -174.7(7) . . . . ?
C247 C246 C245 C244 175.1(6) . . . . ?
C247 C246 C245 C250 0.0 . . . . ?
C247 C267 C272 C271 -171.5(6) . . . . ?
C247 C267 C268 C269 171.2(6) . . . . ?
C246 C247 C248 C249 0.0 . . . . ?
C246 C247 C267 C272 138.4(4) . . . . ?
C246 C247 C267 C268 -33.0(7) . . . . ?
C246 C245 C250 C249 0.0 . . . . ?
C245 C250 C249 C248 0.0 . . . . ?
C245 C250 C249 C651 179.6(8) . . . . ?
C250 C249 C248 C247 0.0 . . . . ?
C250 C249 C651 C652 1.4(15) . . . . ?
C250 C249 C651 C653 -114.4(11) . . . . ?
C250 C249 C651 C654 115.7(11) . . . . ?
C248 C247 C246 C245 0.0 . . . . ?
C248 C247 C267 C272 -43.0(6) . . . . ?
C248 C247 C267 C268 145.7(4) . . . . ?
C248 C249 C651 C652 -178.9(11) . . . . ?
C248 C249 C651 C653 65.2(12) . . . . ?
C248 C249 C651 C654 -64.7(13) . . . . ?
C261 C236 C235 C234 178.6(7) . . . . ?
C261 C236 C237 C238 -178.6(7) . . . . ?
C261 C266 C265 C264 0.0 . . . . ?
C266 C261 C262 C263 0.0 . . . . ?
C266 C265 C264 C283 -173.5(6) . . . . ?
C266 C265 C264 C263 0.0 . . . . ?
C265 C264 C263 C262 0.0 . . . . ?
C264 C283 C284 C285 172.9(5) . . . . ?
C264 C283 C288 C287 -173.4(5) . . . . ?
C264 C263 C262 C261 0.0 . . . . ?
C262 C261 C266 C265 0.0 . . . . ?
C267 C247 C246 C245 178.6(6) . . . . ?
C267 C247 C248 C249 -178.6(6) . . . . ?
C267 C272 C271 C270 0.0 . . . . ?
C272 C267 C268 C269 0.0 . . . . ?
C272 C271 C270 C269 0.0 . . . . ?
C272 C271 C270 C293 175.8(5) . . . . ?
C271 C270 C269 C268 0.0 . . . . ?
C271 C270 C293 C294 -147.0(4) . . . . ?
C271 C270 C293 C298 30.8(7) . . . . ?
C270 C269 C268 C267 0.0 . . . . ?
C270 C293 C298 C297 -177.7(7) . . . . ?
C269 C270 C293 C294 28.8(6) . . . . ?
C269 C270 C293 C298 -153.4(4) . . . . ?
C268 C267 C272 C271 0.0 . . . . ?
C295 C294 C293 C270 177.8(6) . . . . ?
C295 C294 C293 C298 0.0 . . . . ?
C294 C295 C296 C297 0.0 . . . . ?
C294 C295 C317 O206 -152.5(8) . . . . ?
C294 C295 C317 N206 30.2(15) . . . . ?
C294 C293 C298 C297 0.0 . . . . ?
C293 C270 C269 C268 -175.7(6) . . . . ?
C293 C298 C297 C296 0.0 . . . . ?
C293 C298 C297 C299 175.6(7) . . . . ?
C298 C297 C296 C295 0.0 . . . . ?
C298 C297 C299 C300 127.1(7) . . . . ?
C298 C297 C299 C301 -109.8(9) . . . . ?
C298 C297 C299 C302 11.8(10) . . . . ?
C296 C295 C294 C293 0.0 . . . . ?
C296 C295 C317 O206 33.5(13) . . . . ?
C296 C295 C317 N206 -143.8(9) . . . . ?
C296 C297 C299 C300 -57.2(9) . . . . ?
C296 C297 C299 C301 65.9(9) . . . . ?
C296 C297 C299 C302 -172.6(8) . . . . ?
C299 C297 C296 C295 -175.8(6) . . . . ?
C317 C295 C294 C293 -174.0(10) . . . . ?
C317 C295 C296 C297 174.0(10) . . . . ?
C325 C306 C307 C308 -179.3(4) . . . . ?
C325 C306 C307 C324 -2.9(5) . . . . ?
C325 C313 C314 C315 174.2(4) . . . . ?
C325 C313 C314 C324 -0.9(5) . . . . ?
C325 C320 C321 C322 -177.6(5) . . . . ?
C325 C320 C321 C324 -1.7(6) . . . . ?
C651 C249 C248 C247 -179.6(8) . . . . ?
O602 C633 C634 C639 -0.7(15) . . . . ?
O602 C633 C634 C635 175.8(9) . . . . ?
O603 C644 C645 C650 -33.0(19) . . . . ?
O603 C644 C645 C646 135.3(12) . . . . ?
N602 C213 C214 C215 -173.8(11) . . . . ?
N602 C633 C634 C639 -172.2(11) . . . . ?
N602 C633 C634 C635 4.2(14) . . . . ?
N603 C219 C220 C221 177.5(9) . . . . ?
N603 C644 C645 C650 168.0(14) . . . . ?
N603 C644 C645 C646 -24(2) . . . . ?
N606 C318 C319 C320 171.7(7) . . . . ?
N606 C318 C323 C322 -169.0(10) . . . . ?
C251 C649 C650 C645 178.7(9) . . . . ?
C252 C251 C649 C648 120.5(12) . . . . ?
C252 C251 C649 C650 -58.1(13) . . . . ?
C253 C251 C649 C648 -5.7(16) . . . . ?
C253 C251 C649 C650 175.7(12) . . . . ?
C254 C251 C649 C648 -123.8(12) . . . . ?
C254 C251 C649 C650 57.7(14) . . . . ?
C633 C634 C635 C636 -176.4(8) . . . . ?
C636 C637 C638 C639 0.0 . . . . ?
C636 C637 C638 C640 -179.8(6) . . . . ?
C636 C661 C666 C665 -179.6(6) . . . . ?
C636 C661 C662 C663 179.6(6) . . . . ?
C637 C636 C635 C634 0.0 . . . . ?
C637 C636 C661 C666 -150.3(4) . . . . ?
C637 C636 C661 C662 30.1(7) . . . . ?
C637 C638 C639 C634 0.0 . . . . ?
C637 C638 C640 C641 -112.5(9) . . . . ?
C637 C638 C640 C642 125.5(14) . . . . ?
C637 C638 C640 C643 3.4(14) . . . . ?
C638 C639 C634 C633 176.6(8) . . . . ?
C638 C639 C634 C635 0.0 . . . . ?
C639 C638 C640 C641 67.7(10) . . . . ?
C639 C638 C640 C642 -54.3(14) . . . . ?
C639 C638 C640 C643 -176.4(13) . . . . ?
C639 C634 C635 C636 0.0 . . . . ?
C635 C636 C637 C638 0.0 . . . . ?
C635 C636 C661 C666 34.3(6) . . . . ?
C635 C636 C661 C662 -145.3(4) . . . . ?
C640 C638 C639 C634 179.8(6) . . . . ?
C644 C645 C646 C647 -166.8(14) . . . . ?
C647 C648 C649 C251 -178.4(10) . . . . ?
C647 C648 C649 C650 0.0 . . . . ?
C647 C667 C668 C669 179.2(7) . . . . ?
C647 C667 C672 C671 -179.1(7) . . . . ?
C648 C647 C646 C645 0.0 . . . . ?
C648 C647 C667 C668 -143.7(5) . . . . ?
C648 C647 C667 C672 35.4(7) . . . . ?
C648 C649 C650 C645 0.0 . . . . ?
C649 C650 C645 C644 170.7(10) . . . . ?
C649 C650 C645 C646 0.0 . . . . ?
C650 C645 C646 C647 0.0 . . . . ?
C646 C647 C648 C649 0.0 . . . . ?
C646 C647 C667 C668 34.8(9) . . . . ?
C646 C647 C667 C672 -146.0(6) . . . . ?
C661 C636 C637 C638 -175.3(6) . . . . ?
C661 C636 C635 C634 175.5(6) . . . . ?
C661 C666 C665 C664 0.0 . . . . ?
C666 C661 C662 C663 0.0 . . . . ?
C666 C665 C664 C283 -169.9(6) . . . . ?
C666 C665 C664 C663 0.0 . . . . ?
C665 C664 C663 C662 0.0 . . . . ?
C664 C283 C284 C285 -179.6(4) . . . . ?
C664 C283 C288 C287 179.4(5) . . . . ?
C664 C663 C662 C661 0.0 . . . . ?
C662 C661 C666 C665 0.0 . . . . ?
C667 C647 C648 C649 178.7(7) . . . . ?
C667 C647 C646 C645 -178.5(9) . . . . ?
C667 C668 C669 C670 0.0 . . . . ?
C668 C667 C672 C671 0.0 . . . . ?
C668 C669 C670 C671 0.0 . . . . ?
C668 C669 C670 C693 179.9(7) . . . . ?
C669 C670 C671 C672 0.0 . . . . ?
C669 C670 C693 C694 -34.5(8) . . . . ?
C669 C670 C693 C698 142.1(5) . . . . ?
C670 C671 C672 C667 0.0 . . . . ?
C670 C693 C698 C697 -176.6(8) . . . . ?
C671 C670 C693 C694 145.3(5) . . . . ?
C671 C670 C693 C698 -38.1(8) . . . . ?
C672 C667 C668 C669 0.0 . . . . ?
C695 C694 C693 C670 176.6(9) . . . . ?
C695 C694 C693 C698 0.0 . . . . ?
C694 C695 C696 C697 0.0 . . . . ?
C694 C695 C717 O606 -152.7(13) . . . . ?
C694 C695 C717 N606 44(2) . . . . ?
C694 C693 C698 C697 0.0 . . . . ?
C693 C670 C671 C672 -179.9(7) . . . . ?
C693 C698 C697 C696 0.0 . . . . ?
C693 C698 C697 C699 169.1(11) . . . . ?
C698 C697 C696 C695 0.0 . . . . ?
C698 C697 C699 C700 147.3(10) . . . . ?
C698 C697 C699 C701 -99.6(14) . . . . ?
C698 C697 C699 C702 11(2) . . . . ?
C696 C695 C694 C693 0.0 . . . . ?
C696 C695 C717 O606 28.5(19) . . . . ?
C696 C695 C717 N606 -135.0(16) . . . . ?
C696 C697 C699 C700 -43.4(14) . . . . ?
C696 C697 C699 C701 69.7(15) . . . . ?
C696 C697 C699 C702 -179.9(14) . . . . ?
C699 C697 C696 C695 -169.5(10) . . . . ?
C717 C695 C694 C693 -178.9(11) . . . . ?
C717 C695 C696 C697 178.8(13) . . . . ?
C602 C205 C206 C207 179.3(3) . . . . ?
C602 C211 C212 C213 -178.1(3) . . . . ?
C602 C217 C218 C219 -179.5(3) . . . . ?
C725 C306 C307 C308 -179.3(4) . . . . ?
C725 C306 C307 C324 -2.9(5) . . . . ?
C725 C313 C314 C315 174.2(4) . . . . ?
C725 C313 C314 C324 -0.9(5) . . . . ?
C725 C320 C321 C322 -177.6(5) . . . . ?
C725 C320 C321 C324 -1.7(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 1387 electrons were 
found in a volume of 5311Å³ in 1 void per unit cell. 
This is consistent with the presence of 
4[C4H8O], 10[CH4O] per Asymmetric Unit 
which account for 1360 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.282 -0.506 -0.906 5311.0 1386.8 '16 THF,40 MeOH'
2 0.398 0.560 0.174 7.2 0.0 ?
3 0.602 0.440 0.826 7.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in oil'
_olex2_submission_original_sample_id k51_270
_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.868
_oxdiff_exptl_absorpt_empirical_full_min 0.728
####################################################################### 
# 
# 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_2021ncs0274_3e
_database_code_depnum_ccdc_archive 'CCDC 2209867'
loop_
_audit_author_name
_audit_author_address
'Peter N. Horton'
;UK National Crystallographic Service, University of Southampton
United Kingdom
;
_audit_update_record             
;
2022-09-27 deposited with the CCDC.	2024-04-01 downloaded from the CCDC.
;
_audit_creation_date             2022-05-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
keith.andrews@chem.ox.ac.uk
pnh@soton.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C88 H88 N3 O5), 7.5[C4H8O], 1.5[C4H8O], 2[C4H8O]'
_chemical_formula_sum            'C220 H264 N6 O21'
_chemical_formula_weight         3328.36
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C176 H176 N6 O10'
_chemical_oxdiff_usercomment     k51_303
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   22.2490(10)
_cell_length_b                   42.9082(14)
_cell_length_c                   23.6046(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.591(3)
_cell_angle_gamma                90
_cell_volume                     22511.4(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28901
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.6060
_cell_measurement_theta_min      2.1340
_shelx_estimated_absorpt_T_max   0.901
_shelx_estimated_absorpt_T_min   0.786
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
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    0.982
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7176
_exptl_crystal_recrystallization_method 
"'The material was crystallised by vapour diffusion of methanol into a solution of THF'"
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0953
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            114810
_diffrn_reflns_point_group_measured_fraction_full 0.938
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.243
_diffrn_reflns_theta_min         2.239
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel array detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000HE'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -72.00   0.50    5.00    --  -44.51   0.00-180.00   88
  2  ω    -92.00 -17.00   0.50    5.00    --  -44.51 125.00-150.00  150
  3  ω    -29.00  43.00   0.50    5.00    --   44.51 -37.00  30.00  144
  4  ω    -30.00  22.00   0.50    5.00    --   44.51 -19.00-150.00  104
  5  ω     23.00  92.00   0.50    5.00    --   44.51-125.00-120.00  138
  6  ω    -30.00  22.00   0.50    5.00    --   44.51 -19.00  60.00  104
  7  ω    -30.00  22.00   0.50    5.00    --   44.51 -19.00   0.00  104
  8  ω    -30.00  22.00   0.50    5.00    --   44.51 -19.00 120.00  104
  9  ω     30.00 116.00   0.50    5.00    --   44.51  57.00   0.00  172
 10  ω     29.00  76.00   0.50   16.00    --  101.75 -61.00 -30.00   94
 11  ω     29.00 106.00   0.50   16.00    --  101.75 -94.00 -90.00  154
 12  ω     29.00  76.00   0.50   16.00    --  101.75 -61.00  30.00   94
 13  ω     29.00 112.00   0.50   16.00    --  101.75-125.00 120.00  166
 14  ω     89.00 174.00   0.50   16.00    --  101.75  45.00 -60.00  170
 15  ω     85.00 175.00   0.50   16.00    --  101.75  61.00  30.00  180
 16  ω     29.00 112.00   0.50   16.00    --  101.75-125.00-120.00  166
 17  ω     29.00 106.00   0.50   16.00    --  101.75 -94.00-150.00  154
 18  ω     29.00 106.00   0.50   16.00    --  101.75 -94.00 120.00  154
 19  ω     29.00 112.00   0.50   16.00    --  101.75-125.00 150.00  166
 20  ω     63.00 106.00   0.50   16.00    --  101.75 -94.00 150.00   86
 21  ω     83.00 147.00   0.50   16.00    --  101.75 125.00 -60.00  128
 22  ω     86.00 123.00   0.50   16.00    --  101.75 125.00  30.00   74
 23  ω     67.00 104.00   0.50   16.00    --  101.75 -94.00   0.00   74
 24  ω     31.00 116.00   0.50   16.00    --  101.75-132.00 145.91  170
 25  ω    140.00 166.00   0.50   16.00    --  101.75 125.00  30.00   52
 26  ω   -173.00 -90.00   0.50   16.00    -- -103.00 -45.00 120.00  166
 27  ω   -120.00 -30.00   0.50   16.00    -- -103.00  77.00 -30.00  180
 28  ω   -110.00 -30.00   0.50   16.00    -- -103.00 125.00 -60.00  160
 29  ω    -70.00 -45.00   0.50   16.00    -- -103.00  61.00 -30.00   50
 30  ω    -70.00 -33.00   0.50   16.00    -- -103.00  61.00  90.00   74
 31  ω   -121.00 -95.00   0.50   16.00    -- -103.00 -50.00 144.16   52
 32  ω   -173.00 -97.00   0.50   16.00    -- -103.00 -60.00-131.60  152
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, UG2 κ goniometer'
_diffrn_measurement_device_type  
'Rigaku 007HF diffractometer equipped with Arc)Sec VHF Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen loops'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0565159000
_diffrn_orient_matrix_UB_12      -0.0206250000
_diffrn_orient_matrix_UB_13      0.0073033000
_diffrn_orient_matrix_UB_21      -0.0382633000
_diffrn_orient_matrix_UB_22      -0.0290842000
_diffrn_orient_matrix_UB_23      -0.0144789000
_diffrn_orient_matrix_UB_31      0.0120723000
_diffrn_orient_matrix_UB_32      0.0043384000
_diffrn_orient_matrix_UB_33      -0.0632781000
_diffrn_radiation_collimation    'Arc)Sec VHF Varimax focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rotating anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_target            Cu
_diffrn_source_type              'Rigaku 007 HF'
_diffrn_source_voltage           40.0
_reflns_Friedel_coverage         0.863
_reflns_Friedel_fraction_full    0.883
_reflns_Friedel_fraction_max     0.880
_reflns_number_gt                24747
_reflns_number_total             38612
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.6(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1543
_refine_ls_number_reflns         38612
_refine_ls_number_restraints     3776
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.0879
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1867P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2385
_refine_ls_wR_factor_ref         0.2720
_refine_special_details          
'Solvent masking was used. Slight disorder within the structure not modelled, but did require use of vaious restraints (BUMP, DFIX, DANG, DELU, SADI, SIMU, RIGU) and rigid ring constraints (AFIX)'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.4(2)
 0.6(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C101-C191
 1.5 with sigma of 0.02
 O192-C192
 1.5 with sigma of 0.01
 C30-C28 = C28-C31
 1.54 with sigma of 0.02
 C41-C39 = C39-C40
 1.54 with sigma of 0.02
 C39-C42 = C39-C35
 1.55 with sigma of 0.02
 C52-C50 = C50-C51
 1.54 with sigma of 0.02
 C28-C29 = C28-C26
 1.55 with sigma of 0.02
 C50-C46 = C50-C53
 1.55 with sigma of 0.02
 C130-C128 = C128-C124
 1.54 with sigma of 0.02
 C128-C129 = C128-C131
 1.55 with sigma of 0.02
 C132-C133
 1.52 with sigma of 0.015
 C133-C132
 1.52 with sigma of 0.02
 C41-C42 = C41-C35
 2.52 with sigma of 0.04
 C130-C129 = C130-C131
 2.52 with sigma of 0.04
 C30-C29 = C30-C26
 2.52 with sigma of 0.04
 C41-C40
 2.56 with sigma of 0.04
 C30-C31
 2.56 with sigma of 0.04
 C52-C46 = C52-C53
 2.52 with sigma of 0.04
 C52-C51
 2.56 with sigma of 0.04
 C130-C124
 2.56 with sigma of 0.04
 C41-C40 \\sim C41-C42 \\sim C41-C35
 with sigma of 0.04
 C40-C42 \\sim C40-C35 \\sim C42-C35
 with sigma of 0.04
 C57-C71 \\sim C57-C70 \\sim C57-C69 \\sim C71-C70 \\sim C70-C69
 with sigma of 0.04
 C39-C40 \\sim C39-C42 \\sim C39-C35 \\sim C39-C41
 with sigma of 0.02
 C68-C57 \\sim C68-C71 \\sim C68-C70 \\sim C68-C69
 with sigma of 0.02
 C41-C40 \\sim C41-C42 \\sim C41-C35 \\sim C40-C42 \\sim C40-C35 \\sim C42-C35
 with sigma of 0.04
 C39-C41 \\sim C39-C40 \\sim C39-C42 \\sim C39-C35
 with sigma of 0.02
 C28-C31 \\sim C28-C29 \\sim C28-C26 \\sim C28-C30
 with sigma of 0.02
 C31-C29 \\sim C31-C26 \\sim C29-C26
 with sigma of 0.04
 C30-C31 \\sim C30-C29 \\sim C30-C26
 with sigma of 0.04
 C28-C26 \\sim C28-C30 \\sim C28-C31 \\sim C28-C29
 with sigma of 0.02
 C26-C30 \\sim C26-C31 \\sim C26-C29 \\sim C30-C31 \\sim C30-C29 \\sim C31-C29
 with sigma of 0.04
 C50-C51 \\sim C50-C46 \\sim C50-C53 \\sim C50-C52
 with sigma of 0.02
 C51-C46 \\sim C51-C53 \\sim C46-C53
 with sigma of 0.04
 C52-C51 \\sim C52-C46 \\sim C52-C53
 with sigma of 0.04
 C128-C124 \\sim C128-C129 \\sim C128-C131 \\sim C128-C130
 with sigma of 0.02
 C124-C129 \\sim C124-C131 \\sim C129-C131
 with sigma of 0.04
 C130-C124 \\sim C130-C129 \\sim C130-C131
 with sigma of 0.04
 C141-C135 \\sim C141-C140 \\sim C141-C142 \\sim C135-C140 \\sim C135-C142
\\sim C140-C142
 with sigma of 0.04
 C139-C141 \\sim C139-C135 \\sim C139-C140 \\sim C139-C142
 with sigma of 0.02
 C180-C186 \\sim C180-C185 \\sim C180-C184 \\sim C186-C185 \\sim C186-C184
\\sim C185-C184
 with sigma of 0.04
 C173-C174 \\sim C173-C164 \\sim C173-C175 \\sim C174-C175 \\sim C164-C175
 with sigma of 0.04
 C130-C129 \\sim C130-C131 \\sim C130-C124 \\sim C129-C131 \\sim C129-C124
\\sim C131-C124
 with sigma of 0.04
 C83-C80 \\sim C83-C85 \\sim C83-C86 \\sim C83-C84
 with sigma of 0.02
 C168-C170 \\sim C168-C157 \\sim C168-C169 \\sim C168-C171
 with sigma of 0.02
 C128-C130 \\sim C128-C129 \\sim C128-C131 \\sim C128-C124
 with sigma of 0.02
 C170-C157 \\sim C170-C171 \\sim C157-C169 \\sim C157-C171
 with sigma of 0.04
 C46-C52 \\sim C46-C51 \\sim C46-C53 \\sim C52-C51 \\sim C52-C53 \\sim C51-C53
 with sigma of 0.04
 C150-C151 \\sim C150-C146 \\sim C150-C153 \\sim C150-C152
 with sigma of 0.02
 C72-C74 \\sim C72-C64 \\sim C72-C73 \\sim C72-C75
 with sigma of 0.02
 C183-C180 \\sim C183-C186 \\sim C183-C185 \\sim C183-C184
 with sigma of 0.02
 C80-C86 \\sim C80-C84 \\sim C85-C84 \\sim C86-C84
 with sigma of 0.04
 C172-C173 \\sim C172-C174 \\sim C172-C164 \\sim C172-C175
 with sigma of 0.02
 C50-C46 \\sim C50-C52 \\sim C50-C51 \\sim C50-C53
 with sigma of 0.02
 C146-C152 \\sim C153-C152
 with sigma of 0.04
 C152-C146 \\sim C146-C151
 with sigma of 0.04
 C152-C146 \\sim C146-C153
 with sigma of 0.04
 C153-C146 \\sim C146-C151
 with sigma of 0.04
 C150-C146 \\sim C152-C150 \\sim C153-C150 \\sim C151-C150
 with sigma of 0.02
 N101-C107 \\sim N103-C119 \\sim N1-C7 \\sim N102-C113 \\sim N2-C13 \\sim N3-C19
 with sigma of 0.02
4. Restrained planarity
 O101, N101, C121, C122
 with sigma of 0.01
 N101, C103, C104, C105, C106, C107, C108
 with sigma of 0.01
5. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
6. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
7. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
8.a Ternary CH refined with riding coordinates:
 C2(H2A), C102(H10A)
8.b Me refined with riding coordinates:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C69(H69A,H69B,H69C), C70(H70A,
 H70B,H70C), C71(H71A,H71B,H71C)
8.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), C6(H6), C5(H5), C8(H8), C14(H14), C11(H11), C12(H12),
 C18(H18), C17(H17), C20(H20), C25(H25), C27(H27), C23(H23), C38(H38), C36(H36),
  C34(H34), C49(H49), C47(H47), C45(H45), C56(H56), C58(H58), C59(H59),
 C63(H63), C65(H65), C66(H66), C78(H78), C79(H79), C81(H81), N101(H101),
 N102(H102), N103(H103), C108(H108), C106(H106), C105(H105), C112(H112),
 C111(H111), C114(H114), C120(H120), C118(H118), C117(H117), C125(H125),
 C123(H123), C127(H127), C134(H134), C136(H136), C138(H138), C149(H149),
 C147(H147), C145(H145), C156(H156), C158(H158), C159(H159), C163(H163),
 C165(H165), C166(H166), C178(H178), C179(H179), C181(H181)
8.d Fitted hexagon refined as free rotating group:
 C7(C6,C5,C4,C3,C8), C13(C14,C9,C10,C11,C12), C19(C18,C17,C16,C15,C20),
 C24(C25,C26,C27,C22,C23), C33(C38,C37,C36,C35,C34), C44(C49,C48,C47,C46,C45),
 C55(C56,C57,C58,C59,C60), C67(C62,C63,C64,C65,C66), C77(C78,C79,C80,C81,C82),
 C103(C108,C107,C106,C105,C104), C113(C112,C111,C110,C109,C114), C115(C120,C119,
 C118,C117,C116), C126(C125,C124,C123,C122,C127), C133(C134,C135,C136,C137,
 C138), C144(C149,C148,C147,C146,C145), C155(C156,C157,C158,C159,C160),
 C167(C162,C163,C164,C165,C166), C177(C178,C179,C180,C181,C182)
8.e Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C73(H73A,H73B,
 H73C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C84(H84A,H84B,H84C), C85(H85A,
 H85B,H85C), C86(H86A,H86B,H86C), C92(H92A,H92B,H92C), C129(H12A,H12B,H12C),
 C130(H13A,H13B,H13C), C131(H13D,H13E,H13F), C140(H14A,H14B,H14C), C141(H14D,
 H14E,H14F), C142(H14G,H14H,H14I), C151(H15A,H15B,H15C), C152(H15D,H15E,H15F),
 C153(H15G,H15H,H15I), C169(H16A,H16B,H16C), C170(H17A,H17B,H17C), C171(H17D,
 H17E,H17F), C173(H17G,H17H,H17I), C174(H17J,H17K,H17L), C175(H17M,H17N,H17O),
 C184(H18A,H18B,H18C), C185(H18D,H18E,H18F), C186(H18G,H18H,H18I), C192(H19A,
 H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_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
O1 O -0.8822(4) -0.75717(15) -0.7291(2) 0.103(2) Uani 1 1 d . U . . .
O2 O -0.9002(4) -0.48290(14) -0.7017(2) 0.100(2) Uani 1 1 d . U . . .
O3 O -1.2705(3) -0.68911(15) -0.69674(17) 0.0893(17) Uani 1 1 d . U . . .
O91 O -0.9536(3) -0.62698(18) -0.8544(2) 0.1045(18) Uani 1 1 d . U . . .
O92 O -1.0509(3) -0.61074(13) -0.84821(17) 0.0837(13) Uani 1 1 d . U . . .
N1 N -0.8655(3) -0.71690(17) -0.7813(2) 0.0791(15) Uani 1 1 d D U . . .
H1 H -0.851937 -0.709213 -0.812844 0.095 Uiso 1 1 calc R U . . .
N2 N -0.9420(3) -0.51489(14) -0.7740(2) 0.0705(14) Uani 1 1 d D U . . .
H2 H -0.949248 -0.516324 -0.810824 0.085 Uiso 1 1 calc R U . . .
N3 N -1.2145(3) -0.66708(15) -0.7694(2) 0.0746(14) Uani 1 1 d D U . . .
H3 H -1.216515 -0.663559 -0.806132 0.089 Uiso 1 1 calc R U . . .
C72 C -0.6172(5) -0.6457(2) -0.9709(3) 0.0973(17) Uani 1 1 d D U . . .
C1 C -0.9986(4) -0.62686(16) -0.7678(2) 0.0650(8) Uani 1 1 d . U . . .
C2 C -0.9951(3) -0.62816(16) -0.65567(19) 0.0620(9) Uani 1 1 d . U . . .
H2A H -0.992434 -0.628472 -0.613270 0.074 Uiso 1 1 calc R U . . .
C7 C -0.8894(3) -0.69624(11) -0.73993(16) 0.0877(18) Uani 1 1 d DG U . . .
C6 C -0.8855(3) -0.69501(12) -0.68104(15) 0.087(2) Uani 1 1 d G U . . .
H6 H -0.861082 -0.709562 -0.660242 0.105 Uiso 1 1 calc R U . . .
C5 C -0.9174(2) -0.67249(11) -0.65257(10) 0.0755(17) Uani 1 1 d G U . . .
H5 H -0.914772 -0.671648 -0.612314 0.091 Uiso 1 1 calc R U . . .
C4 C -0.9532(2) -0.65120(10) -0.68299(13) 0.0634(12) Uani 1 1 d G U . . .
C3 C -0.9571(2) -0.65243(11) -0.74189(12) 0.0690(13) Uani 1 1 d G U . . .
C8 C -0.9252(3) -0.67495(12) -0.77036(11) 0.088(2) Uani 1 1 d G U . . .
H8 H -0.927820 -0.675788 -0.810612 0.106 Uiso 1 1 calc R U . . .
C13 C -0.9530(3) -0.54181(8) -0.73996(14) 0.0732(17) Uani 1 1 d DG U . . .
C14 C -0.9698(3) -0.56858(9) -0.76983(9) 0.0737(18) Uani 1 1 d G U . . .
H14 H -0.972795 -0.568230 -0.810104 0.088 Uiso 1 1 calc R U . . .
C9 C -0.9821(3) -0.59585(8) -0.74079(12) 0.0637(13) Uani 1 1 d G U . . .
C10 C -0.9777(3) -0.59635(8) -0.68187(12) 0.0670(13) Uani 1 1 d G U . . .
C11 C -0.9609(3) -0.56959(9) -0.65199(9) 0.0725(17) Uani 1 1 d G U . . .
H11 H -0.957862 -0.569935 -0.611724 0.087 Uiso 1 1 calc R U . . .
C12 C -0.9485(3) -0.54232(8) -0.68104(14) 0.0785(19) Uani 1 1 d G U . . .
H12 H -0.937031 -0.524027 -0.660620 0.094 Uiso 1 1 calc R U . . .
C19 C -1.16545(18) -0.65284(14) -0.73828(14) 0.0805(17) Uani 1 1 d DG U . . .
C18 C -1.16131(18) -0.65266(14) -0.67935(14) 0.0760(16) Uani 1 1 d G U . . .
H18 H -1.195299 -0.658064 -0.658453 0.091 Uiso 1 1 calc R U . . .
C17 C -1.1074(2) -0.64458(14) -0.65099(9) 0.0782(17) Uani 1 1 d G U . . .
H17 H -1.104618 -0.644462 -0.610713 0.094 Uiso 1 1 calc R U . . .
C16 C -1.05772(17) -0.63668(13) -0.68156(12) 0.0641(11) Uani 1 1 d G U . . .
C15 C -1.06186(18) -0.63686(12) -0.74050(12) 0.0697(12) Uani 1 1 d G U . . .
C20 C -1.1157(2) -0.64494(14) -0.76886(9) 0.0800(17) Uani 1 1 d G U . . .
H20 H -1.118554 -0.645058 -0.809135 0.096 Uiso 1 1 calc R U . . .
C21 C -0.8638(4) -0.7474(2) -0.7724(3) 0.0784(17) Uani 1 1 d . U . . .
C24 C -0.7717(3) -0.77179(10) -0.89697(15) 0.0776(16) Uani 1 1 d G U . . .
C25 C -0.7560(3) -0.80212(10) -0.88176(17) 0.085(2) Uani 1 1 d G U . . .
H25 H -0.731865 -0.814209 -0.905606 0.102 Uiso 1 1 calc R U . . .
C26 C -0.7758(3) -0.81475(9) -0.83166(16) 0.0871(17) Uani 1 1 d DG U . . .
C27 C -0.8111(3) -0.79705(10) -0.79676(14) 0.0780(17) Uani 1 1 d G U . . .
H27 H -0.824585 -0.805688 -0.762520 0.094 Uiso 1 1 calc R U . . .
C22 C -0.8267(3) -0.76672(10) -0.81198(16) 0.0814(18) Uani 1 1 d G U . . .
C23 C -0.8070(3) -0.75409(8) -0.86208(16) 0.0643(14) Uani 1 1 d G U . . .
H23 H -0.817697 -0.733363 -0.872479 0.077 Uiso 1 1 calc R U . . .
C28 C -0.7726(4) -0.84958(18) -0.8200(3) 0.0931(17) Uani 1 1 d D U . . .
C29 C -0.7858(7) -0.8559(2) -0.7580(3) 0.112(3) Uani 1 1 d D U . . .
H29A H -0.783799 -0.878338 -0.750713 0.168 Uiso 1 1 calc R U . . .
H29B H -0.756031 -0.845110 -0.733268 0.168 Uiso 1 1 calc R U . . .
H29C H -0.826187 -0.848211 -0.750432 0.168 Uiso 1 1 calc R U . . .
C30 C -0.7094(5) -0.8616(3) -0.8303(5) 0.116(3) Uani 1 1 d D U . . .
H30A H -0.707575 -0.883996 -0.822768 0.174 Uiso 1 1 calc R U . . .
H30B H -0.699990 -0.857618 -0.869840 0.174 Uiso 1 1 calc R U . . .
H30C H -0.680222 -0.850723 -0.805021 0.174 Uiso 1 1 calc R U . . .
C31 C -0.8202(5) -0.8677(2) -0.8547(4) 0.094(2) Uani 1 1 d D U . . .
H31A H -0.816527 -0.889962 -0.845849 0.142 Uiso 1 1 calc R U . . .
H31B H -0.860307 -0.860378 -0.845472 0.142 Uiso 1 1 calc R U . . .
H31C H -0.814384 -0.864468 -0.895202 0.142 Uiso 1 1 calc R U . . .
C32 C -0.9201(4) -0.48600(17) -0.7518(2) 0.0697(16) Uani 1 1 d . U . . .
C33 C -0.9151(2) -0.46231(8) -0.79626(13) 0.0685(15) Uani 1 1 d G U . . .
C38 C -0.9458(2) -0.46409(8) -0.84877(13) 0.0668(15) Uani 1 1 d G U . . .
H38 H -0.967568 -0.482410 -0.859141 0.080 Uiso 1 1 calc R U . . .
C37 C -0.9446(2) -0.43906(9) -0.88609(11) 0.0603(11) Uani 1 1 d G U . . .
C36 C -0.9127(3) -0.41226(8) -0.87091(14) 0.0752(16) Uani 1 1 d G U . . .
H36 H -0.911860 -0.395154 -0.896422 0.090 Uiso 1 1 calc R U . . .
C35 C -0.8820(3) -0.41048(10) -0.81841(16) 0.098(2) Uani 1 1 d DG U . . .
C34 C -0.8831(2) -0.43550(11) -0.78108(13) 0.0743(17) Uani 1 1 d G U . . .
H34 H -0.862159 -0.434287 -0.745201 0.089 Uiso 1 1 calc R U . . .
C39 C -0.8548(5) -0.3790(2) -0.7985(4) 0.113(2) Uani 1 1 d D U . . .
C40 C -0.8418(8) -0.3774(3) -0.7352(4) 0.136(4) Uani 1 1 d D U . . .
H40A H -0.878811 -0.381528 -0.715523 0.203 Uiso 1 1 calc R U . . .
H40B H -0.811364 -0.392972 -0.724066 0.203 Uiso 1 1 calc R U . . .
H40C H -0.826818 -0.356545 -0.725020 0.203 Uiso 1 1 calc R U . . .
C41 C -0.8032(7) -0.3732(3) -0.8368(6) 0.146(4) Uani 1 1 d D U . . .
H41A H -0.817732 -0.374976 -0.876490 0.218 Uiso 1 1 calc R U . . .
H41B H -0.787024 -0.352276 -0.829820 0.218 Uiso 1 1 calc R U . . .
H41C H -0.771570 -0.388703 -0.828866 0.218 Uiso 1 1 calc R U . . .
C42 C -0.9015(7) -0.3534(3) -0.8080(7) 0.150(3) Uani 1 1 d D U . . .
H42A H -0.913540 -0.352278 -0.848403 0.224 Uiso 1 1 calc R U . . .
H42B H -0.936798 -0.358026 -0.786087 0.224 Uiso 1 1 calc R U . . .
H42C H -0.884243 -0.333370 -0.795635 0.224 Uiso 1 1 calc R U . . .
C43 C -1.2575(4) -0.68493(18) -0.7499(2) 0.0703(15) Uani 1 1 d . U . . .
C44 C -1.2970(2) -0.70365(11) -0.79290(13) 0.0690(14) Uani 1 1 d G U . . .
C49 C -1.27292(17) -0.71195(12) -0.84409(15) 0.0704(16) Uani 1 1 d G U . . .
H49 H -1.233006 -0.706003 -0.851902 0.085 Uiso 1 1 calc R U . . .
C48 C -1.3073(2) -0.72894(12) -0.88387(13) 0.0711(15) Uani 1 1 d G U . . .
C47 C -1.3657(2) -0.73764(12) -0.87244(14) 0.0701(15) Uani 1 1 d G U . . .
H47 H -1.389144 -0.749251 -0.899624 0.084 Uiso 1 1 calc R U . . .
C46 C -1.38973(18) -0.72934(13) -0.82125(17) 0.0790(15) Uani 1 1 d DG U . . .
C45 C -1.3554(2) -0.71234(12) -0.78148(13) 0.0714(15) Uani 1 1 d G U . . .
H45 H -1.371827 -0.706672 -0.746487 0.086 Uiso 1 1 calc R U . . .
C50 C -1.4547(4) -0.7383(2) -0.8068(3) 0.0911(16) Uani 1 1 d D U . . .
C51 C -1.4692(5) -0.7325(3) -0.7439(3) 0.104(3) Uani 1 1 d D U . . .
H51A H -1.465471 -0.710194 -0.735364 0.156 Uiso 1 1 calc R U . . .
H51B H -1.440854 -0.744226 -0.719077 0.156 Uiso 1 1 calc R U . . .
H51C H -1.510325 -0.739370 -0.737516 0.156 Uiso 1 1 calc R U . . .
C52 C -1.4645(6) -0.7729(3) -0.8222(5) 0.115(3) Uani 1 1 d D U . . .
H52A H -1.438630 -0.785873 -0.797297 0.173 Uiso 1 1 calc R U . . .
H52B H -1.454451 -0.776258 -0.861761 0.173 Uiso 1 1 calc R U . . .
H52C H -1.506730 -0.778408 -0.817534 0.173 Uiso 1 1 calc R U . . .
C53 C -1.5020(5) -0.7189(3) -0.8418(4) 0.116(3) Uani 1 1 d D U . . .
H53A H -1.490051 -0.717425 -0.881132 0.174 Uiso 1 1 calc R U . . .
H53B H -1.504589 -0.697971 -0.825551 0.174 Uiso 1 1 calc R U . . .
H53C H -1.541370 -0.729138 -0.840796 0.174 Uiso 1 1 calc R U . . .
C54 C -0.7542(4) -0.75948(19) -0.9513(3) 0.0779(15) Uani 1 1 d . U . . .
C55 C -0.7791(3) -0.77646(12) -1.00538(14) 0.0767(16) Uani 1 1 d G U . . .
C56 C -0.8210(3) -0.80044(13) -1.00471(14) 0.0821(19) Uani 1 1 d G U . . .
H56 H -0.836827 -0.806878 -0.969858 0.099 Uiso 1 1 calc R U . . .
C57 C -0.8399(3) -0.81501(12) -1.05502(17) 0.0839(17) Uani 1 1 d DG U . . .
C58 C -0.8168(3) -0.80559(13) -1.10601(13) 0.0813(19) Uani 1 1 d G U . . .
H58 H -0.829648 -0.815549 -1.140397 0.098 Uiso 1 1 calc R U . . .
C59 C -0.7748(3) -0.78161(13) -1.10668(14) 0.089(2) Uani 1 1 d G U . . .
H59 H -0.759021 -0.775170 -1.141528 0.106 Uiso 1 1 calc R U . . .
C60 C -0.7560(3) -0.76704(12) -1.05636(18) 0.0868(19) Uani 1 1 d G U . . .
C61 C -0.7202(4) -0.73905(19) -1.0631(2) 0.0786(18) Uani 1 1 d . U . . .
C67 C -0.7172(3) -0.73137(10) -0.95554(15) 0.0741(16) Uani 1 1 d G U . . .
C62 C -0.7035(3) -0.72095(11) -1.00921(12) 0.0776(17) Uani 1 1 d G U . . .
C63 C -0.6702(3) -0.69381(11) -1.01509(13) 0.0800(18) Uani 1 1 d G U . . .
H63 H -0.660884 -0.686688 -1.051764 0.096 Uiso 1 1 calc R U . . .
C64 C -0.6507(3) -0.67709(11) -0.96730(17) 0.0845(17) Uani 1 1 d DG U . . .
C65 C -0.6644(3) -0.68751(12) -0.91364(14) 0.085(2) Uani 1 1 d G U . . .
H65 H -0.650981 -0.676082 -0.880979 0.102 Uiso 1 1 calc R U . . .
C66 C -0.6976(3) -0.71465(11) -0.90776(11) 0.0783(18) Uani 1 1 d G U . . .
H66 H -0.706975 -0.721767 -0.871081 0.094 Uiso 1 1 calc R U . . .
C68 C -0.8853(4) -0.84241(19) -1.0553(3) 0.0893(16) Uani 1 1 d D U . . .
C69 C -0.9179(5) -0.8437(2) -0.9977(3) 0.093(2) Uani 1 1 d D U . . .
H69A H -0.946442 -0.861174 -0.998595 0.140 Uiso 1 1 calc R U . . .
H69B H -0.888084 -0.846702 -0.966362 0.140 Uiso 1 1 calc R U . . .
H69C H -0.939698 -0.824192 -0.992230 0.140 Uiso 1 1 calc R U . . .
C70 C -0.9355(4) -0.8332(2) -1.1002(3) 0.092(2) Uani 1 1 d D U . . .
H70A H -0.966132 -0.849587 -1.102733 0.139 Uiso 1 1 calc R U . . .
H70B H -0.954135 -0.813543 -1.088959 0.139 Uiso 1 1 calc R U . . .
H70C H -0.917959 -0.830520 -1.137255 0.139 Uiso 1 1 calc R U . . .
C71 C -0.8537(6) -0.8708(3) -1.0822(4) 0.112(3) Uani 1 1 d D U . . .
H71A H -0.881081 -0.888753 -1.083143 0.167 Uiso 1 1 calc R U . . .
H71B H -0.843064 -0.865629 -1.120871 0.167 Uiso 1 1 calc R U . . .
H71C H -0.817175 -0.876042 -1.059402 0.167 Uiso 1 1 calc R U . . .
C73 C -0.6532(5) -0.62237(19) -0.9380(3) 0.0882(19) Uani 1 1 d D U . . .
H73A H -0.625692 -0.608311 -0.916885 0.132 Uiso 1 1 calc R U . . .
H73B H -0.678175 -0.633493 -0.911454 0.132 Uiso 1 1 calc R U . . .
H73C H -0.679110 -0.610235 -0.964486 0.132 Uiso 1 1 calc R U . . .
C74 C -0.5543(5) -0.6518(3) -0.9437(3) 0.108(2) Uani 1 1 d D U . . .
H74A H -0.538606 -0.671488 -0.958181 0.162 Uiso 1 1 calc R U . . .
H74B H -0.556823 -0.653215 -0.902398 0.162 Uiso 1 1 calc R U . . .
H74C H -0.527268 -0.634746 -0.953051 0.162 Uiso 1 1 calc R U . . .
C75 C -0.6155(5) -0.6315(2) -1.0316(3) 0.088(2) Uani 1 1 d D U . . .
H75A H -0.587374 -0.643433 -1.053877 0.132 Uiso 1 1 calc R U . . .
H75B H -0.602356 -0.609771 -1.028959 0.132 Uiso 1 1 calc R U . . .
H75C H -0.655838 -0.632502 -1.050028 0.132 Uiso 1 1 calc R U . . .
C76 C -0.9752(4) -0.44044(17) -0.9423(2) 0.0694(13) Uani 1 1 d . U . . .
C77 C -1.03734(18) -0.43937(13) -0.95346(14) 0.0731(15) Uani 1 1 d G U . . .
C78 C -1.0735(2) -0.43955(14) -0.90696(10) 0.0768(16) Uani 1 1 d G U . . .
H78 H -1.055807 -0.437800 -0.869705 0.092 Uiso 1 1 calc R U . . .
C79 C -1.1356(2) -0.44229(15) -0.91496(13) 0.0833(18) Uani 1 1 d G U . . .
H79 H -1.160272 -0.442409 -0.883174 0.100 Uiso 1 1 calc R U . . .
C80 C -1.16145(18) -0.44485(16) -0.96946(16) 0.0863(16) Uani 1 1 d DG U . . .
C81 C -1.1253(2) -0.44467(14) -1.01596(11) 0.0805(17) Uani 1 1 d G U . . .
H81 H -1.142987 -0.446419 -1.053212 0.097 Uiso 1 1 calc R U . . .
C82 C -1.0632(2) -0.44193(13) -1.00796(11) 0.0684(14) Uani 1 1 d G U . . .
C83 C -1.2311(4) -0.4515(2) -0.9779(3) 0.0954(16) Uani 1 1 d D U . . .
C84 C -1.2422(5) -0.4862(3) -0.9571(4) 0.104(2) Uani 1 1 d D U . . .
H84A H -1.247975 -0.486232 -0.916216 0.155 Uiso 1 1 calc R U . . .
H84B H -1.207259 -0.499107 -0.965265 0.155 Uiso 1 1 calc R U . . .
H84C H -1.278137 -0.494688 -0.977113 0.155 Uiso 1 1 calc R U . . .
C85 C -1.2557(5) -0.4506(3) -1.0416(3) 0.099(2) Uani 1 1 d D U . . .
H85A H -1.244666 -0.469998 -1.060548 0.148 Uiso 1 1 calc R U . . .
H85B H -1.237980 -0.432864 -1.060921 0.148 Uiso 1 1 calc R U . . .
H85C H -1.299547 -0.448508 -1.042882 0.148 Uiso 1 1 calc R U . . .
C86 C -1.2671(5) -0.4269(3) -0.9448(3) 0.094(2) Uani 1 1 d D U . . .
H86A H -1.257645 -0.405987 -0.958418 0.141 Uiso 1 1 calc R U . . .
H86B H -1.256048 -0.428443 -0.904240 0.141 Uiso 1 1 calc R U . . .
H86C H -1.310309 -0.430848 -0.950902 0.141 Uiso 1 1 calc R U . . .
C91 C -1.0021(4) -0.62439(17) -0.8321(2) 0.0713(13) Uani 1 1 d . U . . .
C92 C -1.0581(5) -0.6064(2) -0.9115(3) 0.093(2) Uani 1 1 d . U . . .
H92A H -1.082033 -0.587645 -0.919889 0.140 Uiso 1 1 calc R U . . .
H92B H -1.078483 -0.624581 -0.928525 0.140 Uiso 1 1 calc R U . . .
H92C H -1.018325 -0.604101 -0.927333 0.140 Uiso 1 1 calc R U . . .
O101 O -0.6253(5) -0.37195(19) -0.7761(3) 0.138(3) Uani 1 1 d . U . . .
O102 O -0.6110(6) -0.6504(2) -0.7932(3) 0.150(3) Uani 1 1 d . U . . .
O103 O -0.2336(4) -0.44551(18) -0.7993(2) 0.113(2) Uani 1 1 d . U . . .
O191 O -0.4490(4) -0.52200(17) -0.6424(2) 0.1139(19) Uani 1 1 d . U . . .
O192 O -0.5350(5) -0.5047(2) -0.6352(2) 0.130(2) Uani 1 1 d D U . . .
N101 N -0.6538(4) -0.41699(18) -0.7343(3) 0.108(2) Uani 1 1 d D U . . .
H101 H -0.685377 -0.424730 -0.718163 0.129 Uiso 1 1 calc R U . . .
N102 N -0.5628(5) -0.61862(19) -0.7303(3) 0.107(2) Uani 1 1 d D U . . .
H102 H -0.548009 -0.617526 -0.695165 0.128 Uiso 1 1 calc R U . . .
N103 N -0.2924(5) -0.46137(18) -0.7314(3) 0.1038(16) Uani 1 1 d D U . . .
H103 H -0.295264 -0.462583 -0.694456 0.125 Uiso 1 1 calc R U . . .
C101 C -0.4952(6) -0.5074(2) -0.7309(3) 0.1081(12) Uani 1 1 d D U . . .
C102 C -0.5072(6) -0.5085(2) -0.8408(4) 0.1086(14) Uani 1 1 d . U . . .
H10A H -0.511424 -0.508943 -0.883172 0.130 Uiso 1 1 calc R U . . .
C103 C -0.5418(3) -0.48163(15) -0.7581(2) 0.1103(19) Uani 1 1 d G U . . .
C108 C -0.5761(3) -0.46102(15) -0.72760(16) 0.104(2) Uani 1 1 d G U . . .
H108 H -0.573273 -0.461209 -0.687323 0.125 Uiso 1 1 calc R U . . .
C107 C -0.6145(3) -0.44013(11) -0.7561(2) 0.112(2) Uani 1 1 d DG U . . .
C106 C -0.6185(3) -0.43985(15) -0.8150(2) 0.123(3) Uani 1 1 d G U . . .
H106 H -0.644779 -0.425576 -0.834429 0.148 Uiso 1 1 calc R U . . .
C105 C -0.5842(4) -0.46047(18) -0.84547(16) 0.121(3) Uani 1 1 d G U . . .
H105 H -0.587037 -0.460278 -0.885745 0.145 Uiso 1 1 calc R U . . .
C104 C -0.5459(4) -0.48136(15) -0.8170(2) 0.110(2) Uani 1 1 d G U . . .
C113 C -0.5555(4) -0.59025(13) -0.7622(2) 0.111(2) Uani 1 1 d DG U . . .
C112 C -0.5547(4) -0.59022(13) -0.8210(2) 0.108(3) Uani 1 1 d G U . . .
H112 H -0.565713 -0.608477 -0.841755 0.130 Uiso 1 1 calc R U . . .
C111 C -0.5378(4) -0.56348(15) -0.84949(15) 0.113(3) Uani 1 1 d G U . . .
H111 H -0.537306 -0.563465 -0.889707 0.136 Uiso 1 1 calc R U . . .
C110 C -0.5217(5) -0.53678(13) -0.8191(2) 0.1118(19) Uani 1 1 d G U . . .
C109 C -0.5225(4) -0.53681(13) -0.7603(2) 0.1132(19) Uani 1 1 d G U . . .
C114 C -0.5394(4) -0.56354(14) -0.73179(15) 0.106(2) Uani 1 1 d G U . . .
H114 H -0.539933 -0.563563 -0.691568 0.127 Uiso 1 1 calc R U . . .
C115 C -0.4397(3) -0.49986(14) -0.76276(19) 0.1017(15) Uani 1 1 d G U . . .
C120 C -0.3896(3) -0.48708(15) -0.73420(13) 0.1005(18) Uani 1 1 d G U . . .
H120 H -0.387674 -0.486161 -0.693945 0.121 Uiso 1 1 calc R U . . .
C119 C -0.3422(3) -0.47565(15) -0.76453(19) 0.1006(17) Uani 1 1 d DG U . . .
C118 C -0.3450(3) -0.47700(15) -0.82343(19) 0.105(2) Uani 1 1 d G U . . .
H118 H -0.312612 -0.469192 -0.844158 0.125 Uiso 1 1 calc R U . . .
C117 C -0.3951(3) -0.48978(15) -0.85199(13) 0.1041(19) Uani 1 1 d G U . . .
H117 H -0.397036 -0.490703 -0.892242 0.125 Uiso 1 1 calc R U . . .
C116 C -0.4425(3) -0.50121(15) -0.82166(19) 0.0979(15) Uani 1 1 d G U . . .
C121 C -0.6514(3) -0.3862(2) -0.7340(2) 0.090(2) Uani 1 1 d . U . . .
C126 C -0.7250(3) -0.36152(11) -0.60129(15) 0.0902(18) Uani 1 1 d G U . . .
C125 C -0.7409(3) -0.33124(12) -0.61662(17) 0.101(2) Uani 1 1 d G U . . .
H125 H -0.763064 -0.318728 -0.591708 0.121 Uiso 1 1 calc R U . . .
C124 C -0.7245(3) -0.31928(10) -0.66839(18) 0.100(2) Uani 1 1 d DG U . . .
C123 C -0.6921(3) -0.33759(10) -0.70484(15) 0.088(2) Uani 1 1 d G U . . .
H123 H -0.680841 -0.329407 -0.740227 0.105 Uiso 1 1 calc R U . . .
C122 C -0.6762(3) -0.36786(10) -0.68951(15) 0.0778(16) Uani 1 1 d G U . . .
C127 C -0.6927(3) -0.37983(10) -0.63773(16) 0.096(2) Uani 1 1 d G U . . .
H127 H -0.681792 -0.400518 -0.627254 0.115 Uiso 1 1 calc R U . . .
C128 C -0.7492(5) -0.2868(2) -0.6888(3) 0.111(2) Uani 1 1 d D U . . .
C129 C -0.7948(6) -0.2712(3) -0.6499(4) 0.119(3) Uani 1 1 d D U . . .
H12A H -0.825931 -0.286392 -0.640822 0.178 Uiso 1 1 calc R U . . .
H12B H -0.813603 -0.253358 -0.669555 0.178 Uiso 1 1 calc R U . . .
H12C H -0.773889 -0.264178 -0.614841 0.178 Uiso 1 1 calc R U . . .
C130 C -0.6929(6) -0.2653(2) -0.6940(4) 0.118(3) Uani 1 1 d D U . . .
H13A H -0.665295 -0.268430 -0.660979 0.177 Uiso 1 1 calc R U . . .
H13B H -0.705749 -0.243496 -0.695737 0.177 Uiso 1 1 calc R U . . .
H13C H -0.672450 -0.270650 -0.728625 0.177 Uiso 1 1 calc R U . . .
C131 C -0.7829(7) -0.2877(3) -0.7496(4) 0.128(3) Uani 1 1 d D U . . .
H13D H -0.762297 -0.302347 -0.773996 0.191 Uiso 1 1 calc R U . . .
H13E H -0.782574 -0.266855 -0.766517 0.191 Uiso 1 1 calc R U . . .
H13F H -0.824544 -0.294494 -0.745709 0.191 Uiso 1 1 calc R U . . .
C132 C -0.5857(6) -0.6442(2) -0.7426(3) 0.105(2) Uani 1 1 d D U . . .
C133 C -0.5834(3) -0.67254(11) -0.70172(16) 0.104(2) Uani 1 1 d DG U . . .
C134 C -0.6166(3) -0.69861(12) -0.71883(13) 0.0822(17) Uani 1 1 d G U . . .
H134 H -0.637748 -0.698770 -0.754684 0.099 Uiso 1 1 calc R U . . .
C135 C -0.6187(3) -0.72445(11) -0.68346(15) 0.0835(15) Uani 1 1 d DG U . . .
C136 C -0.5878(3) -0.72422(11) -0.63100(14) 0.0914(19) Uani 1 1 d G U . . .
H136 H -0.589248 -0.741882 -0.606827 0.110 Uiso 1 1 calc R U . . .
C137 C -0.5546(3) -0.69815(13) -0.61389(14) 0.0950(18) Uani 1 1 d G U . . .
C138 C -0.5524(3) -0.67231(12) -0.64925(18) 0.0933(19) Uani 1 1 d G U . . .
H138 H -0.529733 -0.654494 -0.637565 0.112 Uiso 1 1 calc R U . . .
C139 C -0.6568(4) -0.7527(2) -0.6991(2) 0.0915(15) Uani 1 1 d D U . . .
C140 C -0.7159(5) -0.7518(2) -0.6725(3) 0.0956(19) Uani 1 1 d D U . . .
H14A H -0.737510 -0.771316 -0.680450 0.143 Uiso 1 1 calc R U . . .
H14B H -0.739629 -0.734266 -0.688061 0.143 Uiso 1 1 calc R U . . .
H14C H -0.709673 -0.749177 -0.631411 0.143 Uiso 1 1 calc R U . . .
C141 C -0.6703(5) -0.7554(3) -0.7634(3) 0.096(2) Uani 1 1 d D U . . .
H14D H -0.632421 -0.756338 -0.782891 0.143 Uiso 1 1 calc R U . . .
H14E H -0.693556 -0.737235 -0.776727 0.143 Uiso 1 1 calc R U . . .
H14F H -0.693596 -0.774417 -0.771415 0.143 Uiso 1 1 calc R U . . .
C142 C -0.6206(5) -0.7821(2) -0.6844(3) 0.0902(18) Uani 1 1 d D U . . .
H14G H -0.582243 -0.781389 -0.703236 0.135 Uiso 1 1 calc R U . . .
H14H H -0.643438 -0.800465 -0.697252 0.135 Uiso 1 1 calc R U . . .
H14I H -0.612812 -0.783183 -0.643241 0.135 Uiso 1 1 calc R U . . .
C143 C -0.2454(6) -0.4474(2) -0.7474(3) 0.0995(17) Uani 1 1 d . U . . .
C144 C -0.2087(3) -0.43190(12) -0.70429(15) 0.0924(15) Uani 1 1 d G U . . .
C149 C -0.2298(2) -0.42168(12) -0.65295(17) 0.0871(17) Uani 1 1 d G U . . .
H149 H -0.269357 -0.426929 -0.642712 0.105 Uiso 1 1 calc R U . . .
C148 C -0.1930(2) -0.40378(11) -0.61660(14) 0.0810(16) Uani 1 1 d G U . . .
C147 C -0.1352(2) -0.39610(12) -0.63158(16) 0.0881(17) Uani 1 1 d G U . . .
H147 H -0.110040 -0.383871 -0.606740 0.106 Uiso 1 1 calc R U . . .
C146 C -0.1141(2) -0.40632(14) -0.68292(18) 0.0968(16) Uani 1 1 d DG U . . .
C145 C -0.1509(3) -0.42422(13) -0.71927(15) 0.0947(16) Uani 1 1 d G U . . .
H145 H -0.136455 -0.431204 -0.754359 0.114 Uiso 1 1 calc R U . . .
C150 C -0.0510(5) -0.3972(3) -0.6946(3) 0.1165(18) Uani 1 1 d D U . . .
C151 C -0.0400(6) -0.3636(3) -0.6886(4) 0.123(3) Uani 1 1 d D U . . .
H15A H -0.040118 -0.357860 -0.648380 0.184 Uiso 1 1 calc R U . . .
H15B H -0.071625 -0.352057 -0.709765 0.184 Uiso 1 1 calc R U . . .
H15C H -0.000783 -0.358477 -0.703480 0.184 Uiso 1 1 calc R U . . .
C152 C -0.0388(7) -0.4013(3) -0.7560(4) 0.128(3) Uani 1 1 d D U . . .
H15D H 0.001951 -0.394062 -0.762942 0.192 Uiso 1 1 calc R U . . .
H15E H -0.068021 -0.389169 -0.779202 0.192 Uiso 1 1 calc R U . . .
H15F H -0.042476 -0.423405 -0.766074 0.192 Uiso 1 1 calc R U . . .
C153 C -0.0081(6) -0.4118(4) -0.6520(5) 0.136(3) Uani 1 1 d D U . . .
H15G H -0.009016 -0.400385 -0.616113 0.204 Uiso 1 1 calc R U . . .
H15H H 0.032652 -0.411178 -0.666031 0.204 Uiso 1 1 calc R U . . .
H15I H -0.019846 -0.433541 -0.645899 0.204 Uiso 1 1 calc R U . . .
C154 C -0.7432(4) -0.37300(18) -0.5456(2) 0.0798(17) Uani 1 1 d . U . . .
C155 C -0.7255(3) -0.35861(10) -0.49471(11) 0.0704(16) Uani 1 1 d G U . . .
C156 C -0.6888(3) -0.33264(11) -0.49958(12) 0.0743(17) Uani 1 1 d G U . . .
H156 H -0.675061 -0.326785 -0.535590 0.089 Uiso 1 1 calc R U . . .
C157 C -0.6721(3) -0.31522(11) -0.45175(16) 0.0937(19) Uani 1 1 d DG U . . .
C158 C -0.6922(3) -0.32378(12) -0.39906(13) 0.096(2) Uani 1 1 d G U . . .
H158 H -0.680857 -0.311880 -0.366372 0.115 Uiso 1 1 calc R U . . .
C159 C -0.7290(3) -0.34976(12) -0.39419(11) 0.087(2) Uani 1 1 d G U . . .
H159 H -0.742694 -0.355612 -0.358172 0.104 Uiso 1 1 calc R U . . .
C160 C -0.7456(3) -0.36718(10) -0.44201(13) 0.0672(15) Uani 1 1 d G U . . .
C161 C -0.7826(5) -0.39368(18) -0.4392(2) 0.0804(19) Uani 1 1 d . U . . .
C167 C -0.7843(3) -0.39923(11) -0.53978(15) 0.0796(18) Uani 1 1 d G U . . .
C162 C -0.8001(3) -0.41052(11) -0.48729(12) 0.0796(18) Uani 1 1 d G U . . .
C163 C -0.8341(3) -0.43759(12) -0.48407(12) 0.090(2) Uani 1 1 d G U . . .
H163 H -0.844925 -0.445303 -0.448200 0.108 Uiso 1 1 calc R U . . .
C164 C -0.8523(3) -0.45339(11) -0.53333(16) 0.0857(17) Uani 1 1 d DG U . . .
C165 C -0.8365(3) -0.44210(12) -0.58581(12) 0.087(2) Uani 1 1 d G U . . .
H165 H -0.848907 -0.452897 -0.619476 0.105 Uiso 1 1 calc R U . . .
C166 C -0.8025(3) -0.41503(12) -0.58903(12) 0.085(2) Uani 1 1 d G U . . .
H166 H -0.791712 -0.407317 -0.624904 0.103 Uiso 1 1 calc R U . . .
C168 C -0.6187(5) -0.2911(2) -0.4505(3) 0.1031(18) Uani 1 1 d D U . . .
C169 C -0.5602(6) -0.3031(3) -0.4200(3) 0.120(3) Uani 1 1 d D U . . .
H16A H -0.568716 -0.322343 -0.399543 0.180 Uiso 1 1 calc R U . . .
H16B H -0.544899 -0.287276 -0.393020 0.180 Uiso 1 1 calc R U . . .
H16C H -0.530014 -0.307180 -0.447982 0.180 Uiso 1 1 calc R U . . .
C170 C -0.6496(7) -0.2598(2) -0.4318(5) 0.124(3) Uani 1 1 d D U . . .
H17A H -0.619645 -0.242993 -0.429997 0.186 Uiso 1 1 calc R U . . .
H17B H -0.666190 -0.262563 -0.394426 0.186 Uiso 1 1 calc R U . . .
H17C H -0.682056 -0.254297 -0.459504 0.186 Uiso 1 1 calc R U . . .
C171 C -0.6098(6) -0.2813(2) -0.5160(4) 0.102(2) Uani 1 1 d D U . . .
H17D H -0.578835 -0.265165 -0.517459 0.153 Uiso 1 1 calc R U . . .
H17E H -0.647865 -0.273335 -0.532690 0.153 Uiso 1 1 calc R U . . .
H17F H -0.597347 -0.299648 -0.537316 0.153 Uiso 1 1 calc R U . . .
C172 C -0.8793(4) -0.48647(19) -0.5300(3) 0.0910(16) Uani 1 1 d D U . . .
C173 C -0.8942(5) -0.4950(2) -0.4667(3) 0.091(2) Uani 1 1 d D U . . .
H17G H -0.914228 -0.477339 -0.449316 0.137 Uiso 1 1 calc R U . . .
H17H H -0.856814 -0.499821 -0.444957 0.137 Uiso 1 1 calc R U . . .
H17I H -0.920828 -0.513242 -0.466872 0.137 Uiso 1 1 calc R U . . .
C174 C -0.8369(6) -0.5114(2) -0.5539(4) 0.109(3) Uani 1 1 d D U . . .
H17J H -0.804530 -0.516057 -0.525613 0.163 Uiso 1 1 calc R U . . .
H17K H -0.819646 -0.503541 -0.588517 0.163 Uiso 1 1 calc R U . . .
H17L H -0.859844 -0.530481 -0.562558 0.163 Uiso 1 1 calc R U . . .
C175 C -0.9406(5) -0.4846(2) -0.5624(3) 0.095(2) Uani 1 1 d D U . . .
H17M H -0.936762 -0.472165 -0.596855 0.143 Uiso 1 1 calc R U . . .
H17N H -0.969986 -0.474844 -0.538320 0.143 Uiso 1 1 calc R U . . .
H17O H -0.954171 -0.505678 -0.572763 0.143 Uiso 1 1 calc R U . . .
C176 C -0.5258(5) -0.6951(2) -0.5542(2) 0.0896(18) Uani 1 1 d . U . . .
C177 C -0.45997(19) -0.69449(14) -0.54926(15) 0.0832(16) Uani 1 1 d G U . . .
C178 C -0.4221(2) -0.69175(14) -0.59427(11) 0.0780(16) Uani 1 1 d G U . . .
H178 H -0.438386 -0.692261 -0.632172 0.094 Uiso 1 1 calc R U . . .
C179 C -0.3605(2) -0.68828(15) -0.58382(12) 0.0855(18) Uani 1 1 d G U . . .
H179 H -0.334653 -0.686406 -0.614577 0.103 Uiso 1 1 calc R U . . .
C180 C -0.33673(18) -0.68753(15) -0.52836(15) 0.0789(15) Uani 1 1 d DG U . . .
C181 C -0.3746(2) -0.69027(14) -0.48335(11) 0.0768(16) Uani 1 1 d G U . . .
H181 H -0.358319 -0.689759 -0.445443 0.092 Uiso 1 1 calc R U . . .
C182 C -0.4362(2) -0.69374(13) -0.49380(13) 0.0735(15) Uani 1 1 d G U . . .
C183 C -0.2683(4) -0.68338(19) -0.5196(2) 0.0784(13) Uani 1 1 d D U . . .
C184 C -0.2461(4) -0.6848(2) -0.4567(2) 0.087(2) Uani 1 1 d D U . . .
H18A H -0.267254 -0.701580 -0.437551 0.130 Uiso 1 1 calc R U . . .
H18B H -0.254264 -0.664902 -0.438263 0.130 Uiso 1 1 calc R U . . .
H18C H -0.202734 -0.688951 -0.454260 0.130 Uiso 1 1 calc R U . . .
C185 C -0.2509(4) -0.6538(2) -0.5522(3) 0.0884(19) Uani 1 1 d D U . . .
H18D H -0.246721 -0.636207 -0.525799 0.133 Uiso 1 1 calc R U . . .
H18E H -0.282268 -0.649064 -0.581443 0.133 Uiso 1 1 calc R U . . .
H18F H -0.212563 -0.657225 -0.570195 0.133 Uiso 1 1 calc R U . . .
C186 C -0.2390(5) -0.7117(2) -0.5515(3) 0.098(2) Uani 1 1 d D U . . .
H18G H -0.235389 -0.706334 -0.591523 0.146 Uiso 1 1 calc R U . . .
H18H H -0.264569 -0.730136 -0.548387 0.146 Uiso 1 1 calc R U . . .
H18I H -0.199043 -0.716016 -0.534158 0.146 Uiso 1 1 calc R U . . .
C191 C -0.4934(7) -0.5092(3) -0.6677(4) 0.119(2) Uani 1 1 d D U . . .
C192 C -0.5551(7) -0.5144(4) -0.5729(3) 0.151(5) Uani 1 1 d D U . . .
H19A H -0.525402 -0.506617 -0.544420 0.227 Uiso 1 1 calc R U . . .
H19B H -0.557529 -0.537149 -0.570305 0.227 Uiso 1 1 calc R U . . .
H19C H -0.594531 -0.505309 -0.566175 0.227 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C21 1.194(9) . ?
O2 C32 1.252(8) . ?
O3 C43 1.313(6) . ?
O91 C91 1.226(11) . ?
O92 C91 1.277(10) . ?
O92 C92 1.507(7) . ?
N1 H1 0.8800 . ?
N1 C7 1.438(6) . ?
N1 C21 1.327(11) . ?
N2 H2 0.8800 . ?
N2 C13 1.434(6) . ?
N2 C32 1.422(10) . ?
N3 H3 0.8800 . ?
N3 C19 1.425(7) . ?
N3 C43 1.324(10) . ?
C72 C64 1.544(9) . ?
C72 C73 1.517(12) . ?
C72 C74 1.536(13) . ?
C72 C75 1.558(9) . ?
C1 C3 1.543(8) . ?
C1 C9 1.513(7) . ?
C1 C15 1.631(8) . ?
C1 C91 1.519(6) . ?
C2 H2A 1.0000 . ?
C2 C4 1.522(7) . ?
C2 C10 1.554(7) . ?
C2 C16 1.540(8) . ?
C7 C6 1.3900 . ?
C7 C8 1.3900 . ?
C6 H6 0.9500 . ?
C6 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C4 1.3900 . ?
C4 C3 1.3900 . ?
C3 C8 1.3900 . ?
C8 H8 0.9500 . ?
C13 C14 1.3900 . ?
C13 C12 1.3900 . ?
C14 H14 0.9500 . ?
C14 C9 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C12 1.3900 . ?
C12 H12 0.9500 . ?
C19 C18 1.3900 . ?
C19 C20 1.3900 . ?
C18 H18 0.9500 . ?
C18 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C16 1.3900 . ?
C16 C15 1.3900 . ?
C15 C20 1.3900 . ?
C20 H20 0.9500 . ?
C21 C22 1.519(8) . ?
C24 C25 1.3900 . ?
C24 C23 1.3900 . ?
C24 C54 1.455(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C26 C28 1.521(8) . ?
C27 H27 0.9500 . ?
C27 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 H23 0.9500 . ?
C28 C29 1.528(9) . ?
C28 C30 1.527(12) . ?
C28 C31 1.523(11) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.469(6) . ?
C33 C38 1.3900 . ?
C33 C34 1.3900 . ?
C38 H38 0.9500 . ?
C38 C37 1.3900 . ?
C37 C36 1.3900 . ?
C37 C76 1.465(7) . ?
C36 H36 0.9500 . ?
C36 C35 1.3900 . ?
C35 C34 1.3900 . ?
C35 C39 1.544(8) . ?
C34 H34 0.9500 . ?
C39 C40 1.510(11) . ?
C39 C41 1.513(12) . ?
C39 C42 1.522(13) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.538(8) . ?
C44 C49 1.3900 . ?
C44 C45 1.3900 . ?
C49 H49 0.9500 . ?
C49 C48 1.3900 . ?
C48 C47 1.3900 . ?
C48 C61 1.482(6) 2_353 ?
C47 H47 0.9500 . ?
C47 C46 1.3900 . ?
C46 C45 1.3900 . ?
C46 C50 1.549(9) . ?
C45 H45 0.9500 . ?
C50 C51 1.553(9) . ?
C50 C52 1.541(11) . ?
C50 C53 1.550(12) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.550(8) . ?
C54 C67 1.467(9) . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C56 H56 0.9500 . ?
C56 C57 1.3900 . ?
C57 C58 1.3900 . ?
C57 C68 1.550(9) . ?
C58 H58 0.9500 . ?
C58 C59 1.3900 . ?
C59 H59 0.9500 . ?
C59 C60 1.3900 . ?
C60 C61 1.454(9) . ?
C61 C62 1.522(7) . ?
C67 C62 1.3900 . ?
C67 C66 1.3900 . ?
C62 C63 1.3900 . ?
C63 H63 0.9500 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C65 H65 0.9500 . ?
C65 C66 1.3900 . ?
C66 H66 0.9500 . ?
C68 C69 1.572(9) . ?
C68 C70 1.557(12) . ?
C68 C71 1.556(12) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.396(10) . ?
C76 C82 1.485(8) 2_353 ?
C77 C78 1.3900 . ?
C77 C82 1.3900 . ?
C78 H78 0.9500 . ?
C78 C79 1.3900 . ?
C79 H79 0.9500 . ?
C79 C80 1.3900 . ?
C80 C81 1.3900 . ?
C80 C83 1.580(10) . ?
C81 H81 0.9500 . ?
C81 C82 1.3900 . ?
C83 C84 1.591(13) . ?
C83 C85 1.576(10) . ?
C83 C86 1.555(11) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
O101 C121 1.323(9) . ?
O102 C132 1.325(11) . ?
O103 C143 1.266(9) . ?
O191 C191 1.257(16) . ?
O192 C191 1.244(14) . ?
O192 C192 1.609(8) . ?
N101 H101 0.8800 . ?
N101 C107 1.433(9) . ?
N101 C121 1.322(12) . ?
N102 H102 0.8800 . ?
N102 C113 1.443(9) . ?
N102 C132 1.240(13) . ?
N103 H103 0.8800 . ?
N103 C119 1.461(10) . ?
N103 C143 1.277(14) . ?
C101 C103 1.626(13) . ?
C101 C109 1.552(12) . ?
C101 C115 1.509(12) . ?
C101 C191 1.494(10) . ?
C102 H10A 1.0000 . ?
C102 C104 1.566(12) . ?
C102 C110 1.362(11) . ?
C102 C116 1.522(15) . ?
C103 C108 1.3900 . ?
C103 C104 1.3900 . ?
C108 H108 0.9500 . ?
C108 C107 1.3900 . ?
C107 C106 1.3900 . ?
C106 H106 0.9500 . ?
C106 C105 1.3900 . ?
C105 H105 0.9500 . ?
C105 C104 1.3900 . ?
C113 C112 1.3900 . ?
C113 C114 1.3900 . ?
C112 H112 0.9500 . ?
C112 C111 1.3900 . ?
C111 H111 0.9500 . ?
C111 C110 1.3900 . ?
C110 C109 1.3900 . ?
C109 C114 1.3900 . ?
C114 H114 0.9500 . ?
C115 C120 1.3900 . ?
C115 C116 1.3900 . ?
C120 H120 0.9500 . ?
C120 C119 1.3900 . ?
C119 C118 1.3900 . ?
C118 H118 0.9500 . ?
C118 C117 1.3900 . ?
C117 H117 0.9500 . ?
C117 C116 1.3900 . ?
C121 C122 1.442(8) . ?
C126 C125 1.3900 . ?
C126 C127 1.3900 . ?
C126 C154 1.477(6) . ?
C125 H125 0.9500 . ?
C125 C124 1.3900 . ?
C124 C123 1.3900 . ?
C124 C128 1.567(9) . ?
C123 H123 0.9500 . ?
C123 C122 1.3900 . ?
C122 C127 1.3900 . ?
C127 H127 0.9500 . ?
C128 C129 1.550(11) . ?
C128 C130 1.562(12) . ?
C128 C131 1.590(11) . ?
C129 H12A 0.9800 . ?
C129 H12B 0.9800 . ?
C129 H12C 0.9800 . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C132 C133 1.551(8) . ?
C133 C134 1.3900 . ?
C133 C138 1.3900 . ?
C134 H134 0.9500 . ?
C134 C135 1.3900 . ?
C135 C136 1.3900 . ?
C135 C139 1.514(10) . ?
C136 H136 0.9500 . ?
C136 C137 1.3900 . ?
C137 C138 1.3900 . ?
C137 C176 1.527(8) . ?
C138 H138 0.9500 . ?
C139 C140 1.483(12) . ?
C139 C141 1.537(8) . ?
C139 C142 1.529(12) . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C141 H14D 0.9800 . ?
C141 H14E 0.9800 . ?
C141 H14F 0.9800 . ?
C142 H14G 0.9800 . ?
C142 H14H 0.9800 . ?
C142 H14I 0.9800 . ?
C143 C144 1.438(12) . ?
C144 C149 1.3900 . ?
C144 C145 1.3900 . ?
C149 H149 0.9500 . ?
C149 C148 1.3900 . ?
C148 C147 1.3900 . ?
C148 C161 1.510(6) 2_454 ?
C147 H147 0.9500 . ?
C147 C146 1.3900 . ?
C146 C145 1.3900 . ?
C146 C150 1.495(11) . ?
C145 H145 0.9500 . ?
C150 C151 1.466(14) . ?
C150 C152 1.497(10) . ?
C150 C153 1.494(14) . ?
C151 H15A 0.9800 . ?
C151 H15B 0.9800 . ?
C151 H15C 0.9800 . ?
C152 H15D 0.9800 . ?
C152 H15E 0.9800 . ?
C152 H15F 0.9800 . ?
C153 H15G 0.9800 . ?
C153 H15H 0.9800 . ?
C153 H15I 0.9800 . ?
C154 C155 1.391(6) . ?
C154 C167 1.461(9) . ?
C155 C156 1.3900 . ?
C155 C160 1.3900 . ?
C156 H156 0.9500 . ?
C156 C157 1.3900 . ?
C157 C158 1.3900 . ?
C157 C168 1.576(10) . ?
C158 H158 0.9500 . ?
C158 C159 1.3900 . ?
C159 H159 0.9500 . ?
C159 C160 1.3900 . ?
C160 C161 1.407(9) . ?
C161 C162 1.388(7) . ?
C167 C162 1.3900 . ?
C167 C166 1.3900 . ?
C162 C163 1.3900 . ?
C163 H163 0.9500 . ?
C163 C164 1.3900 . ?
C164 C165 1.3900 . ?
C164 C172 1.545(9) . ?
C165 H165 0.9500 . ?
C165 C166 1.3900 . ?
C166 H166 0.9500 . ?
C168 C169 1.548(14) . ?
C168 C170 1.581(13) . ?
C168 C171 1.620(10) . ?
C169 H16A 0.9800 . ?
C169 H16B 0.9800 . ?
C169 H16C 0.9800 . ?
C170 H17A 0.9800 . ?
C170 H17B 0.9800 . ?
C170 H17C 0.9800 . ?
C171 H17D 0.9800 . ?
C171 H17E 0.9800 . ?
C171 H17F 0.9800 . ?
C172 C173 1.587(8) . ?
C172 C174 1.550(11) . ?
C172 C175 1.535(12) . ?
C173 H17G 0.9800 . ?
C173 H17H 0.9800 . ?
C173 H17I 0.9800 . ?
C174 H17J 0.9800 . ?
C174 H17K 0.9800 . ?
C174 H17L 0.9800 . ?
C175 H17M 0.9800 . ?
C175 H17N 0.9800 . ?
C175 H17O 0.9800 . ?
C176 C177 1.464(11) . ?
C176 C182 1.444(9) 2_454 ?
C177 C178 1.3900 . ?
C177 C182 1.3900 . ?
C178 H178 0.9500 . ?
C178 C179 1.3900 . ?
C179 H179 0.9500 . ?
C179 C180 1.3900 . ?
C180 C181 1.3900 . ?
C180 C183 1.539(9) . ?
C181 H181 0.9500 . ?
C181 C182 1.3900 . ?
C183 C184 1.546(8) . ?
C183 C185 1.544(11) . ?
C183 C186 1.582(9) . ?
C184 H18A 0.9800 . ?
C184 H18B 0.9800 . ?
C184 H18C 0.9800 . ?
C185 H18D 0.9800 . ?
C185 H18E 0.9800 . ?
C185 H18F 0.9800 . ?
C186 H18G 0.9800 . ?
C186 H18H 0.9800 . ?
C186 H18I 0.9800 . ?
C192 H19A 0.9800 . ?
C192 H19B 0.9800 . ?
C192 H19C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C91 O92 C92 113.7(6) . . ?
C7 N1 H1 119.7 . . ?
C21 N1 H1 119.7 . . ?
C21 N1 C7 120.6(5) . . ?
C13 N2 H2 118.0 . . ?
C32 N2 H2 118.0 . . ?
C32 N2 C13 124.1(4) . . ?
C19 N3 H3 115.9 . . ?
C43 N3 H3 115.9 . . ?
C43 N3 C19 128.2(5) . . ?
C64 C72 C75 115.0(6) . . ?
C73 C72 C64 106.3(7) . . ?
C73 C72 C74 113.1(8) . . ?
C73 C72 C75 104.3(7) . . ?
C74 C72 C64 105.1(7) . . ?
C74 C72 C75 113.1(8) . . ?
C3 C1 C15 99.7(4) . . ?
C9 C1 C3 109.2(5) . . ?
C9 C1 C15 105.2(4) . . ?
C9 C1 C91 111.1(5) . . ?
C91 C1 C3 116.6(5) . . ?
C91 C1 C15 114.0(6) . . ?
C4 C2 H2A 113.9 . . ?
C4 C2 C10 103.5(4) . . ?
C4 C2 C16 103.8(4) . . ?
C10 C2 H2A 113.9 . . ?
C16 C2 H2A 113.9 . . ?
C16 C2 C10 106.7(5) . . ?
C6 C7 N1 134.0(4) . . ?
C6 C7 C8 120.0 . . ?
C8 C7 N1 105.9(4) . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 C2 123.7(3) . . ?
C3 C4 C2 115.9(3) . . ?
C3 C4 C5 120.0 . . ?
C4 C3 C1 112.2(3) . . ?
C4 C3 C8 120.0 . . ?
C8 C3 C1 127.8(3) . . ?
C7 C8 H8 120.0 . . ?
C3 C8 C7 120.0 . . ?
C3 C8 H8 120.0 . . ?
C14 C13 N2 115.5(3) . . ?
C14 C13 C12 120.0 . . ?
C12 C13 N2 124.5(3) . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C9 120.0 . . ?
C9 C14 H14 120.0 . . ?
C14 C9 C1 125.6(3) . . ?
C14 C9 C10 120.0 . . ?
C10 C9 C1 114.4(3) . . ?
C9 C10 C2 113.8(3) . . ?
C11 C10 C2 126.1(3) . . ?
C11 C10 C9 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C18 C19 N3 122.1(3) . . ?
C18 C19 C20 120.0 . . ?
C20 C19 N3 116.5(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C16 C2 125.4(3) . . ?
C15 C16 C2 114.6(3) . . ?
C15 C16 C17 120.0 . . ?
C16 C15 C1 112.0(3) . . ?
C16 C15 C20 120.0 . . ?
C20 C15 C1 128.0(3) . . ?
C19 C20 H20 120.0 . . ?
C15 C20 C19 120.0 . . ?
C15 C20 H20 120.0 . . ?
O1 C21 N1 118.2(7) . . ?
O1 C21 C22 123.5(8) . . ?
N1 C21 C22 117.0(6) . . ?
C25 C24 C23 120.0 . . ?
C25 C24 C54 119.6(4) . . ?
C23 C24 C54 120.3(4) . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C28 121.6(4) . . ?
C27 C26 C25 120.0 . . ?
C27 C26 C28 116.8(4) . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C22 120.0 . . ?
C22 C27 H27 120.0 . . ?
C27 C22 C21 119.2(4) . . ?
C23 C22 C21 120.8(4) . . ?
C23 C22 C27 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C26 C28 C29 109.8(6) . . ?
C26 C28 C30 109.6(7) . . ?
C26 C28 C31 112.3(7) . . ?
C30 C28 C29 108.2(9) . . ?
C31 C28 C29 105.4(8) . . ?
C31 C28 C30 111.4(8) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O2 C32 N2 122.7(6) . . ?
O2 C32 C33 124.5(6) . . ?
N2 C32 C33 112.1(5) . . ?
C38 C33 C32 123.2(4) . . ?
C38 C33 C34 120.0 . . ?
C34 C33 C32 116.3(4) . . ?
C33 C38 H38 120.0 . . ?
C37 C38 C33 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 C76 121.4(4) . . ?
C36 C37 C76 118.6(4) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C35 C39 119.3(4) . . ?
C34 C35 C36 120.0 . . ?
C34 C35 C39 120.1(4) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C40 C39 C35 113.4(7) . . ?
C40 C39 C41 117.8(11) . . ?
C40 C39 C42 102.2(10) . . ?
C41 C39 C35 104.9(8) . . ?
C41 C39 C42 108.9(10) . . ?
C42 C39 C35 109.4(9) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O3 C43 N3 127.2(7) . . ?
O3 C43 C44 114.6(6) . . ?
N3 C43 C44 118.2(4) . . ?
C49 C44 C43 118.5(3) . . ?
C49 C44 C45 120.0 . . ?
C45 C44 C43 121.5(3) . . ?
C44 C49 H49 120.0 . . ?
C44 C49 C48 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C48 C61 119.3(5) . 2_353 ?
C47 C48 C49 120.0 . . ?
C47 C48 C61 120.6(4) . 2_353 ?
C48 C47 H47 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 C50 121.9(4) . . ?
C45 C46 C50 118.1(4) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C46 C50 C51 114.0(6) . . ?
C46 C50 C53 111.6(7) . . ?
C52 C50 C46 108.0(7) . . ?
C52 C50 C51 110.4(8) . . ?
C52 C50 C53 107.7(9) . . ?
C53 C50 C51 105.0(8) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C24 C54 C55 117.1(6) . . ?
C24 C54 C67 122.1(6) . . ?
C67 C54 C55 120.7(5) . . ?
C56 C55 C54 123.6(4) . . ?
C56 C55 C60 120.0 . . ?
C60 C55 C54 116.4(4) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C57 C58 120.0 . . ?
C56 C57 C68 121.1(3) . . ?
C58 C57 C68 118.9(3) . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C59 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59 120.0 . . ?
C55 C60 C61 124.1(3) . . ?
C59 C60 C55 120.0 . . ?
C59 C60 C61 115.0(3) . . ?
C48 C61 C62 118(2) 2_353 . ?
C60 C61 C48 126(2) . 2_353 ?
C60 C61 C62 116.3(4) . . ?
C62 C67 C54 118.3(3) . . ?
C62 C67 C66 120.0 . . ?
C66 C67 C54 121.7(3) . . ?
C67 C62 C61 122.9(4) . . ?
C63 C62 C61 117.0(4) . . ?
C63 C62 C67 120.0 . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 C72 122.7(4) . . ?
C65 C64 C72 117.2(4) . . ?
C65 C64 C63 120.0 . . ?
C64 C65 H65 120.0 . . ?
C64 C65 C66 120.0 . . ?
C66 C65 H65 120.0 . . ?
C67 C66 H66 120.0 . . ?
C65 C66 C67 120.0 . . ?
C65 C66 H66 120.0 . . ?
C57 C68 C69 110.5(6) . . ?
C57 C68 C70 104.9(6) . . ?
C57 C68 C71 106.9(7) . . ?
C70 C68 C69 104.6(7) . . ?
C71 C68 C69 123.9(8) . . ?
C71 C68 C70 104.2(7) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C37 C76 C82 117.1(7) . 2_353 ?
C77 C76 C37 125.9(5) . . ?
C77 C76 C82 116.9(5) . 2_353 ?
C78 C77 C76 117.0(3) . . ?
C78 C77 C82 120.0 . . ?
C82 C77 C76 122.5(3) . . ?
C77 C78 H78 120.0 . . ?
C79 C78 C77 120.0 . . ?
C79 C78 H78 120.0 . . ?
C78 C79 H79 120.0 . . ?
C80 C79 C78 120.0 . . ?
C80 C79 H79 120.0 . . ?
C79 C80 C81 120.0 . . ?
C79 C80 C83 119.6(3) . . ?
C81 C80 C83 120.1(3) . . ?
C80 C81 H81 120.0 . . ?
C80 C81 C82 120.0 . . ?
C82 C81 H81 120.0 . . ?
C77 C82 C76 119.9(4) . 2_353 ?
C81 C82 C76 120.0(4) . 2_353 ?
C81 C82 C77 120.0 . . ?
C80 C83 C84 107.1(8) . . ?
C85 C83 C80 114.3(6) . . ?
C85 C83 C84 105.3(7) . . ?
C86 C83 C80 109.8(7) . . ?
C86 C83 C84 112.9(7) . . ?
C86 C83 C85 107.4(8) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
C83 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O91 C91 O92 131.8(6) . . ?
O91 C91 C1 114.6(8) . . ?
O92 C91 C1 109.5(6) . . ?
O92 C92 H92A 109.5 . . ?
O92 C92 H92B 109.5 . . ?
O92 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C191 O192 C192 140.1(10) . . ?
C107 N101 H101 114.0 . . ?
C121 N101 H101 114.0 . . ?
C121 N101 C107 132.0(5) . . ?
C113 N102 H102 113.6 . . ?
C132 N102 H102 113.6 . . ?
C132 N102 C113 132.8(7) . . ?
C119 N103 H103 114.7 . . ?
C143 N103 H103 114.7 . . ?
C143 N103 C119 130.6(6) . . ?
C109 C101 C103 98.4(8) . . ?
C115 C101 C103 100.4(6) . . ?
C115 C101 C109 105.3(6) . . ?
C191 C101 C103 114.8(8) . . ?
C191 C101 C109 113.2(8) . . ?
C191 C101 C115 121.6(11) . . ?
C104 C102 H10A 110.2 . . ?
C110 C102 H10A 110.2 . . ?
C110 C102 C104 112.6(8) . . ?
C110 C102 C116 108.0(9) . . ?
C116 C102 H10A 110.2 . . ?
C116 C102 C104 105.6(8) . . ?
C108 C103 C101 125.6(4) . . ?
C108 C103 C104 120.0 . . ?
C104 C103 C101 114.4(4) . . ?
C103 C108 H108 120.0 . . ?
C107 C108 C103 120.0 . . ?
C107 C108 H108 120.0 . . ?
C108 C107 N101 130.2(5) . . ?
C108 C107 C106 120.0 . . ?
C106 C107 N101 109.8(5) . . ?
C107 C106 H106 120.0 . . ?
C105 C106 C107 120.0 . . ?
C105 C106 H106 120.0 . . ?
C106 C105 H105 120.0 . . ?
C106 C105 C104 120.0 . . ?
C104 C105 H105 120.0 . . ?
C103 C104 C102 109.9(5) . . ?
C105 C104 C102 129.9(5) . . ?
C105 C104 C103 120.0 . . ?
C112 C113 N102 121.8(4) . . ?
C112 C113 C114 120.0 . . ?
C114 C113 N102 117.3(5) . . ?
C113 C112 H112 120.0 . . ?
C111 C112 C113 120.0 . . ?
C111 C112 H112 120.0 . . ?
C112 C111 H111 120.0 . . ?
C112 C111 C110 120.0 . . ?
C110 C111 H111 120.0 . . ?
C102 C110 C111 126.9(5) . . ?
C102 C110 C109 113.0(5) . . ?
C109 C110 C111 120.0 . . ?
C110 C109 C101 115.0(5) . . ?
C110 C109 C114 120.0 . . ?
C114 C109 C101 124.4(5) . . ?
C113 C114 H114 120.0 . . ?
C109 C114 C113 120.0 . . ?
C109 C114 H114 120.0 . . ?
C120 C115 C101 119.9(5) . . ?
C120 C115 C116 120.0 . . ?
C116 C115 C101 119.3(5) . . ?
C115 C120 H120 120.0 . . ?
C115 C120 C119 120.0 . . ?
C119 C120 H120 120.0 . . ?
C120 C119 N103 116.6(4) . . ?
C120 C119 C118 120.0 . . ?
C118 C119 N103 123.4(4) . . ?
C119 C118 H118 120.0 . . ?
C119 C118 C117 120.0 . . ?
C117 C118 H118 120.0 . . ?
C118 C117 H117 120.0 . . ?
C116 C117 C118 120.0 . . ?
C116 C117 H117 120.0 . . ?
C115 C116 C102 107.7(5) . . ?
C117 C116 C102 130.4(5) . . ?
C117 C116 C115 120.0 . . ?
O101 C121 C122 119.3(8) . . ?
N101 C121 O101 118.4(7) . . ?
N101 C121 C122 122.3(6) . . ?
C125 C126 C127 120.0 . . ?
C125 C126 C154 117.8(4) . . ?
C127 C126 C154 122.2(4) . . ?
C126 C125 H125 120.0 . . ?
C126 C125 C124 120.0 . . ?
C124 C125 H125 120.0 . . ?
C125 C124 C128 119.8(4) . . ?
C123 C124 C125 120.0 . . ?
C123 C124 C128 119.8(4) . . ?
C124 C123 H123 120.0 . . ?
C122 C123 C124 120.0 . . ?
C122 C123 H123 120.0 . . ?
C123 C122 C121 115.0(4) . . ?
C123 C122 C127 120.0 . . ?
C127 C122 C121 124.3(4) . . ?
C126 C127 H127 120.0 . . ?
C122 C127 C126 120.0 . . ?
C122 C127 H127 120.0 . . ?
C124 C128 C131 113.5(7) . . ?
C129 C128 C124 115.5(6) . . ?
C129 C128 C130 110.1(8) . . ?
C129 C128 C131 104.5(8) . . ?
C130 C128 C124 106.1(8) . . ?
C130 C128 C131 106.9(7) . . ?
C128 C129 H12A 109.5 . . ?
C128 C129 H12B 109.5 . . ?
C128 C129 H12C 109.5 . . ?
H12A C129 H12B 109.5 . . ?
H12A C129 H12C 109.5 . . ?
H12B C129 H12C 109.5 . . ?
C128 C130 H13A 109.5 . . ?
C128 C130 H13B 109.5 . . ?
C128 C130 H13C 109.5 . . ?
H13A C130 H13B 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C128 C131 H13D 109.5 . . ?
C128 C131 H13E 109.5 . . ?
C128 C131 H13F 109.5 . . ?
H13D C131 H13E 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
O102 C132 C133 113.8(8) . . ?
N102 C132 O102 122.9(8) . . ?
N102 C132 C133 123.1(7) . . ?
C134 C133 C132 116.6(5) . . ?
C134 C133 C138 120.0 . . ?
C138 C133 C132 123.4(5) . . ?
C133 C134 H134 120.0 . . ?
C133 C134 C135 120.0 . . ?
C135 C134 H134 120.0 . . ?
C134 C135 C139 121.7(4) . . ?
C136 C135 C134 120.0 . . ?
C136 C135 C139 118.2(4) . . ?
C135 C136 H136 120.0 . . ?
C135 C136 C137 120.0 . . ?
C137 C136 H136 120.0 . . ?
C136 C137 C176 122.1(5) . . ?
C138 C137 C136 120.0 . . ?
C138 C137 C176 117.5(5) . . ?
C133 C138 H138 120.0 . . ?
C137 C138 C133 120.0 . . ?
C137 C138 H138 120.0 . . ?
C135 C139 C141 112.6(6) . . ?
C135 C139 C142 108.7(7) . . ?
C140 C139 C135 111.9(7) . . ?
C140 C139 C141 106.4(7) . . ?
C140 C139 C142 113.2(7) . . ?
C142 C139 C141 103.8(7) . . ?
C139 C140 H14A 109.5 . . ?
C139 C140 H14B 109.5 . . ?
C139 C140 H14C 109.5 . . ?
H14A C140 H14B 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
C139 C141 H14D 109.5 . . ?
C139 C141 H14E 109.5 . . ?
C139 C141 H14F 109.5 . . ?
H14D C141 H14E 109.5 . . ?
H14D C141 H14F 109.5 . . ?
H14E C141 H14F 109.5 . . ?
C139 C142 H14G 109.5 . . ?
C139 C142 H14H 109.5 . . ?
C139 C142 H14I 109.5 . . ?
H14G C142 H14H 109.5 . . ?
H14G C142 H14I 109.5 . . ?
H14H C142 H14I 109.5 . . ?
O103 C143 N103 121.6(10) . . ?
O103 C143 C144 121.3(10) . . ?
N103 C143 C144 117.0(6) . . ?
C149 C144 C143 124.1(5) . . ?
C149 C144 C145 120.0 . . ?
C145 C144 C143 115.5(5) . . ?
C144 C149 H149 120.0 . . ?
C144 C149 C148 120.0 . . ?
C148 C149 H149 120.0 . . ?
C149 C148 C161 118.2(5) . 2_454 ?
C147 C148 C149 120.0 . . ?
C147 C148 C161 121.8(5) . 2_454 ?
C148 C147 H147 120.0 . . ?
C148 C147 C146 120.0 . . ?
C146 C147 H147 120.0 . . ?
C147 C146 C150 115.7(5) . . ?
C145 C146 C147 120.0 . . ?
C145 C146 C150 124.2(5) . . ?
C144 C145 H145 120.0 . . ?
C146 C145 C144 120.0 . . ?
C146 C145 H145 120.0 . . ?
C146 C150 C152 111.1(9) . . ?
C151 C150 C146 113.3(9) . . ?
C151 C150 C152 100.0(8) . . ?
C151 C150 C153 104.4(11) . . ?
C153 C150 C146 110.0(8) . . ?
C153 C150 C152 117.6(10) . . ?
C150 C151 H15A 109.5 . . ?
C150 C151 H15B 109.5 . . ?
C150 C151 H15C 109.5 . . ?
H15A C151 H15B 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?
C150 C152 H15D 109.5 . . ?
C150 C152 H15E 109.5 . . ?
C150 C152 H15F 109.5 . . ?
H15D C152 H15E 109.5 . . ?
H15D C152 H15F 109.5 . . ?
H15E C152 H15F 109.5 . . ?
C150 C153 H15G 109.5 . . ?
C150 C153 H15H 109.5 . . ?
C150 C153 H15I 109.5 . . ?
H15G C153 H15H 109.5 . . ?
H15G C153 H15I 109.5 . . ?
H15H C153 H15I 109.5 . . ?
C155 C154 C126 122.8(6) . . ?
C155 C154 C167 114.5(4) . . ?
C167 C154 C126 122.6(5) . . ?
C156 C155 C154 115.4(4) . . ?
C156 C155 C160 120.0 . . ?
C160 C155 C154 124.4(4) . . ?
C155 C156 H156 120.0 . . ?
C155 C156 C157 120.0 . . ?
C157 C156 H156 120.0 . . ?
C156 C157 C168 122.8(4) . . ?
C158 C157 C156 120.0 . . ?
C158 C157 C168 115.5(4) . . ?
C157 C158 H158 120.0 . . ?
C159 C158 C157 120.0 . . ?
C159 C158 H158 120.0 . . ?
C158 C159 H159 120.0 . . ?
C158 C159 C160 120.0 . . ?
C160 C159 H159 120.0 . . ?
C155 C160 C161 117.9(3) . . ?
C159 C160 C155 120.0 . . ?
C159 C160 C161 122.1(3) . . ?
C160 C161 C148 120.5(19) . 2_454 ?
C162 C161 C148 117.7(19) . 2_454 ?
C162 C161 C160 121.7(5) . . ?
C162 C167 C154 122.5(3) . . ?
C162 C167 C166 120.0 . . ?
C166 C167 C154 117.2(3) . . ?
C161 C162 C167 118.4(4) . . ?
C161 C162 C163 121.6(4) . . ?
C167 C162 C163 120.0 . . ?
C162 C163 H163 120.0 . . ?
C164 C163 C162 120.0 . . ?
C164 C163 H163 120.0 . . ?
C163 C164 C165 120.0 . . ?
C163 C164 C172 120.3(3) . . ?
C165 C164 C172 118.7(3) . . ?
C164 C165 H165 120.0 . . ?
C166 C165 C164 120.0 . . ?
C166 C165 H165 120.0 . . ?
C167 C166 H166 120.0 . . ?
C165 C166 C167 120.0 . . ?
C165 C166 H166 120.0 . . ?
C157 C168 C170 103.1(8) . . ?
C157 C168 C171 106.1(7) . . ?
C169 C168 C157 114.0(8) . . ?
C169 C168 C170 121.3(9) . . ?
C169 C168 C171 113.2(8) . . ?
C170 C168 C171 96.9(7) . . ?
C168 C169 H16A 109.5 . . ?
C168 C169 H16B 109.5 . . ?
C168 C169 H16C 109.5 . . ?
H16A C169 H16B 109.5 . . ?
H16A C169 H16C 109.5 . . ?
H16B C169 H16C 109.5 . . ?
C168 C170 H17A 109.5 . . ?
C168 C170 H17B 109.5 . . ?
C168 C170 H17C 109.5 . . ?
H17A C170 H17B 109.5 . . ?
H17A C170 H17C 109.5 . . ?
H17B C170 H17C 109.5 . . ?
C168 C171 H17D 109.5 . . ?
C168 C171 H17E 109.5 . . ?
C168 C171 H17F 109.5 . . ?
H17D C171 H17E 109.5 . . ?
H17D C171 H17F 109.5 . . ?
H17E C171 H17F 109.5 . . ?
C164 C172 C173 111.1(5) . . ?
C164 C172 C174 111.8(7) . . ?
C174 C172 C173 109.8(7) . . ?
C175 C172 C164 105.4(7) . . ?
C175 C172 C173 105.2(7) . . ?
C175 C172 C174 113.3(7) . . ?
C172 C173 H17G 109.5 . . ?
C172 C173 H17H 109.5 . . ?
C172 C173 H17I 109.5 . . ?
H17G C173 H17H 109.5 . . ?
H17G C173 H17I 109.5 . . ?
H17H C173 H17I 109.5 . . ?
C172 C174 H17J 109.5 . . ?
C172 C174 H17K 109.5 . . ?
C172 C174 H17L 109.5 . . ?
H17J C174 H17K 109.5 . . ?
H17J C174 H17L 109.5 . . ?
H17K C174 H17L 109.5 . . ?
C172 C175 H17M 109.5 . . ?
C172 C175 H17N 109.5 . . ?
C172 C175 H17O 109.5 . . ?
H17M C175 H17N 109.5 . . ?
H17M C175 H17O 109.5 . . ?
H17N C175 H17O 109.5 . . ?
C177 C176 C137 116.8(5) . . ?
C182 C176 C137 119.4(8) 2_454 . ?
C182 C176 C177 123.8(5) 2_454 . ?
C178 C177 C176 125.4(3) . . ?
C178 C177 C182 120.0 . . ?
C182 C177 C176 114.3(3) . . ?
C177 C178 H178 120.0 . . ?
C179 C178 C177 120.0 . . ?
C179 C178 H178 120.0 . . ?
C178 C179 H179 120.0 . . ?
C178 C179 C180 120.0 . . ?
C180 C179 H179 120.0 . . ?
C179 C180 C183 117.5(3) . . ?
C181 C180 C179 120.0 . . ?
C181 C180 C183 122.5(3) . . ?
C180 C181 H181 120.0 . . ?
C180 C181 C182 120.0 . . ?
C182 C181 H181 120.0 . . ?
C177 C182 C176 121.7(5) . 2_454 ?
C181 C182 C176 118.2(5) . 2_454 ?
C181 C182 C177 120.0 . . ?
C180 C183 C184 113.3(5) . . ?
C180 C183 C185 107.3(6) . . ?
C180 C183 C186 105.8(7) . . ?
C184 C183 C186 107.8(7) . . ?
C185 C183 C184 115.9(7) . . ?
C185 C183 C186 106.1(5) . . ?
C183 C184 H18A 109.5 . . ?
C183 C184 H18B 109.5 . . ?
C183 C184 H18C 109.5 . . ?
H18A C184 H18B 109.5 . . ?
H18A C184 H18C 109.5 . . ?
H18B C184 H18C 109.5 . . ?
C183 C185 H18D 109.5 . . ?
C183 C185 H18E 109.5 . . ?
C183 C185 H18F 109.5 . . ?
H18D C185 H18E 109.5 . . ?
H18D C185 H18F 109.5 . . ?
H18E C185 H18F 109.5 . . ?
C183 C186 H18G 109.5 . . ?
C183 C186 H18H 109.5 . . ?
C183 C186 H18I 109.5 . . ?
H18G C186 H18H 109.5 . . ?
H18G C186 H18I 109.5 . . ?
H18H C186 H18I 109.5 . . ?
O191 C191 C101 118.9(11) . . ?
O192 C191 O191 111.5(8) . . ?
O192 C191 C101 128.3(13) . . ?
O192 C192 H19A 109.5 . . ?
O192 C192 H19B 109.5 . . ?
O192 C192 H19C 109.5 . . ?
H19A C192 H19B 109.5 . . ?
H19A C192 H19C 109.5 . . ?
H19B C192 H19C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C21 C22 C27 -2.4(12) . . . . ?
O1 C21 C22 C23 179.5(8) . . . . ?
O2 C32 C33 C38 -169.1(7) . . . . ?
O2 C32 C33 C34 3.4(11) . . . . ?
O3 C43 C44 C49 -152.3(6) . . . . ?
O3 C43 C44 C45 27.5(9) . . . . ?
N1 C7 C6 C5 -176.3(8) . . . . ?
N1 C7 C8 C3 177.2(6) . . . . ?
N1 C21 C22 C27 164.3(6) . . . . ?
N1 C21 C22 C23 -13.8(10) . . . . ?
N2 C13 C14 C9 -179.2(6) . . . . ?
N2 C13 C12 C11 179.1(7) . . . . ?
N2 C32 C33 C38 19.9(9) . . . . ?
N2 C32 C33 C34 -167.6(5) . . . . ?
N3 C19 C18 C17 166.4(6) . . . . ?
N3 C19 C20 C15 -167.1(6) . . . . ?
N3 C43 C44 C49 26.7(9) . . . . ?
N3 C43 C44 C45 -153.4(6) . . . . ?
C72 C64 C65 C66 176.1(7) . . . . ?
C1 C3 C8 C7 179.7(6) . . . . ?
C1 C9 C10 C2 -4.1(6) . . . . ?
C1 C9 C10 C11 177.9(6) . . . . ?
C1 C15 C20 C19 -179.9(6) . . . . ?
C2 C4 C3 C1 6.9(6) . . . . ?
C2 C4 C3 C8 -173.4(5) . . . . ?
C2 C10 C11 C12 -177.7(6) . . . . ?
C2 C16 C15 C1 -1.6(5) . . . . ?
C2 C16 C15 C20 178.4(5) . . . . ?
C7 N1 C21 O1 -0.4(14) . . . . ?
C7 N1 C21 C22 -167.9(7) . . . . ?
C7 C6 C5 C4 0.0 . . . . ?
C6 C7 C8 C3 0.0 . . . . ?
C6 C5 C4 C2 172.8(6) . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C5 C4 C3 C1 -179.8(5) . . . . ?
C5 C4 C3 C8 0.0 . . . . ?
C4 C2 C10 C9 56.5(6) . . . . ?
C4 C2 C10 C11 -125.7(4) . . . . ?
C4 C2 C16 C17 123.8(4) . . . . ?
C4 C2 C16 C15 -54.5(5) . . . . ?
C4 C3 C8 C7 0.0 . . . . ?
C3 C1 C9 C14 128.1(4) . . . . ?
C3 C1 C9 C10 -49.6(5) . . . . ?
C3 C1 C15 C16 59.2(4) . . . . ?
C3 C1 C15 C20 -120.8(4) . . . . ?
C3 C1 C91 O91 -42.1(9) . . . . ?
C3 C1 C91 O92 157.9(6) . . . . ?
C8 C7 C6 C5 0.0 . . . . ?
C13 N2 C32 O2 10.7(13) . . . . ?
C13 N2 C32 C33 -178.1(6) . . . . ?
C13 C14 C9 C1 -177.6(6) . . . . ?
C13 C14 C9 C10 0.0 . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C14 C9 C10 C2 178.0(5) . . . . ?
C14 C9 C10 C11 0.0 . . . . ?
C9 C1 C3 C4 48.3(5) . . . . ?
C9 C1 C3 C8 -131.5(4) . . . . ?
C9 C1 C15 C16 -53.8(5) . . . . ?
C9 C1 C15 C20 126.1(4) . . . . ?
C9 C1 C91 O91 83.9(8) . . . . ?
C9 C1 C91 O92 -76.1(8) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C2 C4 C5 128.7(4) . . . . ?
C10 C2 C4 C3 -58.2(6) . . . . ?
C10 C2 C16 C17 -127.2(4) . . . . ?
C10 C2 C16 C15 54.4(5) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C12 C13 C14 C9 0.0 . . . . ?
C19 N3 C43 O3 12.8(14) . . . . ?
C19 N3 C43 C44 -166.1(7) . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C18 C17 C16 C2 -178.3(5) . . . . ?
C18 C17 C16 C15 0.0 . . . . ?
C17 C16 C15 C1 179.9(5) . . . . ?
C17 C16 C15 C20 0.0 . . . . ?
C16 C2 C4 C5 -120.0(4) . . . . ?
C16 C2 C4 C3 53.1(5) . . . . ?
C16 C2 C10 C9 -52.6(5) . . . . ?
C16 C2 C10 C11 125.2(4) . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C15 C1 C3 C4 -61.6(5) . . . . ?
C15 C1 C3 C8 118.6(4) . . . . ?
C15 C1 C9 C14 -125.7(4) . . . . ?
C15 C1 C9 C10 56.6(6) . . . . ?
C15 C1 C91 O91 -157.5(7) . . . . ?
C15 C1 C91 O92 42.5(8) . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C21 N1 C7 C6 39.9(11) . . . . ?
C21 N1 C7 C8 -136.8(7) . . . . ?
C21 C22 C23 C24 178.1(7) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C24 C25 C26 C28 165.4(7) . . . . ?
C24 C54 C55 C56 6.5(9) . . . . ?
C24 C54 C55 C60 -171.9(5) . . . . ?
C24 C54 C67 C62 -178.9(6) . . . . ?
C24 C54 C67 C66 -1.1(10) . . . . ?
C25 C24 C23 C22 0.0 . . . . ?
C25 C24 C54 C55 60.9(9) . . . . ?
C25 C24 C54 C67 -122.0(7) . . . . ?
C25 C26 C27 C22 0.0 . . . . ?
C25 C26 C28 C29 169.3(7) . . . . ?
C25 C26 C28 C30 50.6(9) . . . . ?
C25 C26 C28 C31 -73.8(8) . . . . ?
C26 C27 C22 C21 -178.1(6) . . . . ?
C26 C27 C22 C23 0.0 . . . . ?
C27 C26 C28 C29 -24.9(10) . . . . ?
C27 C26 C28 C30 -143.6(6) . . . . ?
C27 C26 C28 C31 92.0(6) . . . . ?
C27 C22 C23 C24 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C23 C24 C54 C55 -115.0(6) . . . . ?
C23 C24 C54 C67 62.1(10) . . . . ?
C28 C26 C27 C22 -166.1(6) . . . . ?
C32 N2 C13 C14 -175.1(6) . . . . ?
C32 N2 C13 C12 5.7(10) . . . . ?
C32 C33 C38 C37 172.2(6) . . . . ?
C32 C33 C34 C35 -172.7(6) . . . . ?
C33 C38 C37 C36 0.0 . . . . ?
C33 C38 C37 C76 178.5(5) . . . . ?
C38 C33 C34 C35 0.0 . . . . ?
C38 C37 C36 C35 0.0 . . . . ?
C38 C37 C76 C77 72.5(8) . . . . ?
C38 C37 C76 C82 -109.9(7) . . . 2_353 ?
C37 C36 C35 C34 0.0 . . . . ?
C37 C36 C35 C39 -170.9(7) . . . . ?
C37 C76 C77 C78 -5.5(8) . . . . ?
C37 C76 C77 C82 -177.6(5) . . . . ?
C36 C37 C76 C77 -108.9(7) . . . . ?
C36 C37 C76 C82 68.7(8) . . . 2_353 ?
C36 C35 C34 C33 0.0 . . . . ?
C36 C35 C39 C40 160.5(9) . . . . ?
C36 C35 C39 C41 -69.5(10) . . . . ?
C36 C35 C39 C42 47.2(10) . . . . ?
C34 C33 C38 C37 0.0 . . . . ?
C34 C35 C39 C40 -10.3(12) . . . . ?
C34 C35 C39 C41 119.6(8) . . . . ?
C34 C35 C39 C42 -123.7(8) . . . . ?
C39 C35 C34 C33 170.8(7) . . . . ?
C43 N3 C19 C18 -9.3(10) . . . . ?
C43 N3 C19 C20 157.5(7) . . . . ?
C43 C44 C49 C48 179.8(5) . . . . ?
C43 C44 C45 C46 -179.8(6) . . . . ?
C44 C49 C48 C47 0.0 . . . . ?
C44 C49 C48 C61 -176.7(5) . . . 2_353 ?
C49 C44 C45 C46 0.0 . . . . ?
C49 C48 C47 C46 0.0 . . . . ?
C48 C47 C46 C45 0.0 . . . . ?
C48 C47 C46 C50 179.6(6) . . . . ?
C48 C61 C62 C67 -168.0(14) 2_353 . . . ?
C48 C61 C62 C63 8.3(16) 2_353 . . . ?
C47 C46 C45 C44 0.0 . . . . ?
C47 C46 C50 C51 169.1(7) . . . . ?
C47 C46 C50 C52 46.0(8) . . . . ?
C47 C46 C50 C53 -72.2(8) . . . . ?
C45 C44 C49 C48 0.0 . . . . ?
C45 C46 C50 C51 -11.4(10) . . . . ?
C45 C46 C50 C52 -134.4(7) . . . . ?
C45 C46 C50 C53 107.4(7) . . . . ?
C50 C46 C45 C44 -179.6(6) . . . . ?
C54 C24 C25 C26 -175.9(6) . . . . ?
C54 C24 C23 C22 175.9(6) . . . . ?
C54 C55 C56 C57 -178.3(7) . . . . ?
C54 C55 C60 C59 178.4(6) . . . . ?
C54 C55 C60 C61 -12.5(8) . . . . ?
C54 C67 C62 C61 -6.0(8) . . . . ?
C54 C67 C62 C63 177.8(6) . . . . ?
C54 C67 C66 C65 -177.8(7) . . . . ?
C55 C54 C67 C62 -1.9(9) . . . . ?
C55 C54 C67 C66 175.9(5) . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C55 C56 C57 C68 178.3(7) . . . . ?
C55 C60 C61 C48 177.4(15) . . . 2_353 ?
C55 C60 C61 C62 5.2(10) . . . . ?
C56 C55 C60 C59 0.0 . . . . ?
C56 C55 C60 C61 169.1(8) . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C56 C57 C68 C69 16.1(9) . . . . ?
C56 C57 C68 C70 128.4(5) . . . . ?
C56 C57 C68 C71 -121.3(6) . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C57 C68 C69 -165.5(6) . . . . ?
C58 C57 C68 C70 -53.3(7) . . . . ?
C58 C57 C68 C71 57.0(8) . . . . ?
C58 C59 C60 C55 0.0 . . . . ?
C58 C59 C60 C61 -170.0(7) . . . . ?
C59 C60 C61 C48 -13.1(17) . . . 2_353 ?
C59 C60 C61 C62 174.8(5) . . . . ?
C60 C55 C56 C57 0.0 . . . . ?
C60 C61 C62 C67 4.9(10) . . . . ?
C60 C61 C62 C63 -178.8(6) . . . . ?
C61 C48 C47 C46 176.7(6) 2_353 . . . ?
C61 C62 C63 C64 -176.4(6) . . . . ?
C67 C54 C55 C56 -170.7(6) . . . . ?
C67 C54 C55 C60 10.9(9) . . . . ?
C67 C62 C63 C64 0.0 . . . . ?
C62 C67 C66 C65 0.0 . . . . ?
C62 C63 C64 C72 -175.9(7) . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C66 C67 C62 C61 176.2(7) . . . . ?
C66 C67 C62 C63 0.0 . . . . ?
C68 C57 C58 C59 -178.3(7) . . . . ?
C73 C72 C64 C63 123.9(6) . . . . ?
C73 C72 C64 C65 -52.1(8) . . . . ?
C74 C72 C64 C63 -116.0(6) . . . . ?
C74 C72 C64 C65 68.0(7) . . . . ?
C75 C72 C64 C63 9.0(11) . . . . ?
C75 C72 C64 C65 -167.0(7) . . . . ?
C76 C37 C36 C35 -178.6(5) . . . . ?
C76 C77 C78 C79 -172.3(6) . . . . ?
C76 C77 C82 C76 -10.6(5) . . . 2_353 ?
C76 C77 C82 C81 171.9(6) . . . . ?
C77 C78 C79 C80 0.0 . . . . ?
C78 C77 C82 C76 177.5(5) . . . 2_353 ?
C78 C77 C82 C81 0.0 . . . . ?
C78 C79 C80 C81 0.0 . . . . ?
C78 C79 C80 C83 173.6(6) . . . . ?
C79 C80 C81 C82 0.0 . . . . ?
C79 C80 C83 C84 -69.3(7) . . . . ?
C79 C80 C83 C85 174.4(6) . . . . ?
C79 C80 C83 C86 53.6(8) . . . . ?
C80 C81 C82 C76 -177.5(5) . . . 2_353 ?
C80 C81 C82 C77 0.0 . . . . ?
C81 C80 C83 C84 104.3(6) . . . . ?
C81 C80 C83 C85 -11.9(9) . . . . ?
C81 C80 C83 C86 -132.7(6) . . . . ?
C82 C76 C77 C78 176.9(5) 2_353 . . . ?
C82 C76 C77 C82 4.8(11) 2_353 . . . ?
C82 C77 C78 C79 0.0 . . . . ?
C83 C80 C81 C82 -173.6(6) . . . . ?
C91 C1 C3 C4 175.1(5) . . . . ?
C91 C1 C3 C8 -4.6(8) . . . . ?
C91 C1 C9 C14 -1.8(9) . . . . ?
C91 C1 C9 C10 -179.6(5) . . . . ?
C91 C1 C15 C16 -175.8(5) . . . . ?
C91 C1 C15 C20 4.2(8) . . . . ?
C92 O92 C91 O91 23.2(12) . . . . ?
C92 O92 C91 C1 178.6(6) . . . . ?
O101 C121 C122 C123 24.6(6) . . . . ?
O101 C121 C122 C127 -165.4(6) . . . . ?
O102 C132 C133 C134 -10.7(13) . . . . ?
O102 C132 C133 C138 171.9(8) . . . . ?
O103 C143 C144 C149 151.9(8) . . . . ?
O103 C143 C144 C145 -21.0(11) . . . . ?
N101 C107 C106 C105 -179.96(11) . . . . ?
N101 C121 C122 C123 -155.5(5) . . . . ?
N101 C121 C122 C127 14.5(6) . . . . ?
N102 C113 C112 C111 -169.4(10) . . . . ?
N102 C113 C114 C109 169.9(9) . . . . ?
N102 C132 C133 C134 173.2(10) . . . . ?
N102 C132 C133 C138 -4.2(15) . . . . ?
N103 C119 C118 C117 -177.2(7) . . . . ?
N103 C143 C144 C149 -23.5(11) . . . . ?
N103 C143 C144 C145 163.6(7) . . . . ?
C101 C103 C108 C107 -179.8(8) . . . . ?
C101 C103 C104 C102 4.7(8) . . . . ?
C101 C103 C104 C105 179.9(7) . . . . ?
C101 C109 C114 C113 -170.9(10) . . . . ?
C101 C115 C120 C119 -169.9(7) . . . . ?
C101 C115 C116 C102 3.9(7) . . . . ?
C101 C115 C116 C117 170.0(7) . . . . ?
C102 C110 C109 C101 -11.4(10) . . . . ?
C102 C110 C109 C114 176.9(10) . . . . ?
C103 C101 C109 C110 62.0(7) . . . . ?
C103 C101 C109 C114 -126.6(6) . . . . ?
C103 C101 C115 C120 111.8(6) . . . . ?
C103 C101 C115 C116 -58.1(7) . . . . ?
C103 C101 C191 O191 -161.6(10) . . . . ?
C103 C101 C191 O192 32.4(18) . . . . ?
C103 C108 C107 N101 179.95(14) . . . . ?
C103 C108 C107 C106 0.0 . . . . ?
C108 C103 C104 C102 -175.2(7) . . . . ?
C108 C103 C104 C105 0.0 . . . . ?
C108 C107 C106 C105 0.0 . . . . ?
C107 N101 C121 O101 30.4(9) . . . . ?
C107 N101 C121 C122 -149.5(8) . . . . ?
C107 C106 C105 C104 0.0 . . . . ?
C106 C105 C104 C102 174.1(9) . . . . ?
C106 C105 C104 C103 0.0 . . . . ?
C104 C102 C110 C111 126.0(7) . . . . ?
C104 C102 C110 C109 -50.6(11) . . . . ?
C104 C102 C116 C115 59.1(7) . . . . ?
C104 C102 C116 C117 -105.0(6) . . . . ?
C104 C103 C108 C107 0.0 . . . . ?
C113 N102 C132 O102 -1(2) . . . . ?
C113 N102 C132 C133 174.8(10) . . . . ?
C113 C112 C111 C110 0.0 . . . . ?
C112 C113 C114 C109 0.0 . . . . ?
C112 C111 C110 C102 -176.4(12) . . . . ?
C112 C111 C110 C109 0.0 . . . . ?
C111 C110 C109 C101 171.8(9) . . . . ?
C111 C110 C109 C114 0.0 . . . . ?
C110 C102 C104 C103 54.1(11) . . . . ?
C110 C102 C104 C105 -120.5(8) . . . . ?
C110 C102 C116 C115 -61.5(7) . . . . ?
C110 C102 C116 C117 134.4(6) . . . . ?
C110 C109 C114 C113 0.0 . . . . ?
C109 C101 C103 C108 124.1(5) . . . . ?
C109 C101 C103 C104 -55.8(7) . . . . ?
C109 C101 C115 C120 -146.4(6) . . . . ?
C109 C101 C115 C116 43.7(9) . . . . ?
C109 C101 C191 O191 86.5(15) . . . . ?
C109 C101 C191 O192 -79.6(15) . . . . ?
C114 C113 C112 C111 0.0 . . . . ?
C115 C101 C103 C108 -128.6(5) . . . . ?
C115 C101 C103 C104 51.6(8) . . . . ?
C115 C101 C109 C110 -41.2(9) . . . . ?
C115 C101 C109 C114 130.1(7) . . . . ?
C115 C101 C191 O191 -40.5(15) . . . . ?
C115 C101 C191 O192 153.4(12) . . . . ?
C115 C120 C119 N103 177.4(6) . . . . ?
C115 C120 C119 C118 0.0 . . . . ?
C120 C115 C116 C102 -166.1(6) . . . . ?
C120 C115 C116 C117 0.0 . . . . ?
C120 C119 C118 C117 0.0 . . . . ?
C119 N103 C143 O103 -4.1(16) . . . . ?
C119 N103 C143 C144 171.3(8) . . . . ?
C119 C118 C117 C116 0.0 . . . . ?
C118 C117 C116 C102 162.5(8) . . . . ?
C118 C117 C116 C115 0.0 . . . . ?
C116 C102 C104 C103 -63.4(7) . . . . ?
C116 C102 C104 C105 122.0(7) . . . . ?
C116 C102 C110 C111 -117.9(8) . . . . ?
C116 C102 C110 C109 65.5(8) . . . . ?
C116 C115 C120 C119 0.0 . . . . ?
C121 N101 C107 C108 109.2(8) . . . . ?
C121 N101 C107 C106 -70.9(8) . . . . ?
C121 C122 C127 C126 -169.5(5) . . . . ?
C126 C125 C124 C123 0.0 . . . . ?
C126 C125 C124 C128 172.5(7) . . . . ?
C126 C154 C155 C156 -0.6(10) . . . . ?
C126 C154 C155 C160 174.5(6) . . . . ?
C126 C154 C167 C162 178.3(6) . . . . ?
C126 C154 C167 C166 5.1(10) . . . . ?
C125 C126 C127 C122 0.0 . . . . ?
C125 C126 C154 C155 -58.9(10) . . . . ?
C125 C126 C154 C167 117.2(7) . . . . ?
C125 C124 C123 C122 0.0 . . . . ?
C125 C124 C128 C129 -4.1(11) . . . . ?
C125 C124 C128 C130 118.1(6) . . . . ?
C125 C124 C128 C131 -124.8(8) . . . . ?
C124 C123 C122 C121 170.5(5) . . . . ?
C124 C123 C122 C127 0.0 . . . . ?
C123 C124 C128 C129 168.4(7) . . . . ?
C123 C124 C128 C130 -69.4(7) . . . . ?
C123 C124 C128 C131 47.7(10) . . . . ?
C123 C122 C127 C126 0.0 . . . . ?
C127 C126 C125 C124 0.0 . . . . ?
C127 C126 C154 C155 120.6(7) . . . . ?
C127 C126 C154 C167 -63.4(10) . . . . ?
C128 C124 C123 C122 -172.5(7) . . . . ?
C132 N102 C113 C112 -24.1(17) . . . . ?
C132 N102 C113 C114 166.2(12) . . . . ?
C132 C133 C134 C135 -177.4(7) . . . . ?
C132 C133 C138 C137 177.3(7) . . . . ?
C133 C134 C135 C136 0.0 . . . . ?
C133 C134 C135 C139 176.9(6) . . . . ?
C134 C133 C138 C137 0.0 . . . . ?
C134 C135 C136 C137 0.0 . . . . ?
C134 C135 C139 C140 -96.8(6) . . . . ?
C134 C135 C139 C141 23.0(9) . . . . ?
C134 C135 C139 C142 137.5(5) . . . . ?
C135 C136 C137 C138 0.0 . . . . ?
C135 C136 C137 C176 172.7(7) . . . . ?
C136 C135 C139 C140 80.1(7) . . . . ?
C136 C135 C139 C141 -160.1(6) . . . . ?
C136 C135 C139 C142 -45.6(6) . . . . ?
C136 C137 C138 C133 0.0 . . . . ?
C136 C137 C176 C177 114.6(7) . . . . ?
C136 C137 C176 C182 -64.2(11) . . . 2_454 ?
C137 C176 C177 C178 10.1(10) . . . . ?
C137 C176 C177 C182 -176.1(5) . . . . ?
C138 C133 C134 C135 0.0 . . . . ?
C138 C137 C176 C177 -72.5(8) . . . . ?
C138 C137 C176 C182 108.7(9) . . . 2_454 ?
C139 C135 C136 C137 -177.0(6) . . . . ?
C143 N103 C119 C120 -175.2(9) . . . . ?
C143 N103 C119 C118 2.1(13) . . . . ?
C143 C144 C149 C148 -172.6(6) . . . . ?
C143 C144 C145 C146 173.2(6) . . . . ?
C144 C149 C148 C147 0.0 . . . . ?
C144 C149 C148 C161 -178.9(5) . . . 2_454 ?
C149 C144 C145 C146 0.0 . . . . ?
C149 C148 C147 C146 0.0 . . . . ?
C148 C147 C146 C145 0.0 . . . . ?
C148 C147 C146 C150 -179.2(6) . . . . ?
C148 C161 C162 C167 172.0(15) 2_454 . . . ?
C148 C161 C162 C163 -6.3(17) 2_454 . . . ?
C147 C146 C145 C144 0.0 . . . . ?
C147 C146 C150 C151 -52.4(9) . . . . ?
C147 C146 C150 C152 -164.1(8) . . . . ?
C147 C146 C150 C153 64.0(10) . . . . ?
C145 C144 C149 C148 0.0 . . . . ?
C145 C146 C150 C151 128.4(7) . . . . ?
C145 C146 C150 C152 16.7(11) . . . . ?
C145 C146 C150 C153 -115.2(9) . . . . ?
C150 C146 C145 C144 179.1(7) . . . . ?
C154 C126 C125 C124 179.5(7) . . . . ?
C154 C126 C127 C122 -179.5(7) . . . . ?
C154 C155 C156 C157 175.3(6) . . . . ?
C154 C155 C160 C159 -174.9(7) . . . . ?
C154 C155 C160 C161 5.3(8) . . . . ?
C154 C167 C162 C161 8.7(8) . . . . ?
C154 C167 C162 C163 -173.0(7) . . . . ?
C154 C167 C166 C165 173.3(7) . . . . ?
C155 C154 C167 C162 -5.4(10) . . . . ?
C155 C154 C167 C166 -178.5(5) . . . . ?
C155 C156 C157 C158 0.0 . . . . ?
C155 C156 C157 C168 164.2(7) . . . . ?
C155 C160 C161 C148 -178.6(15) . . . 2_454 ?
C155 C160 C161 C162 -1.7(11) . . . . ?
C156 C155 C160 C159 0.0 . . . . ?
C156 C155 C160 C161 -179.8(7) . . . . ?
C156 C157 C158 C159 0.0 . . . . ?
C156 C157 C168 C169 -102.6(7) . . . . ?
C156 C157 C168 C170 124.0(7) . . . . ?
C156 C157 C168 C171 22.7(10) . . . . ?
C157 C158 C159 C160 0.0 . . . . ?
C158 C157 C168 C169 62.3(7) . . . . ?
C158 C157 C168 C170 -71.1(8) . . . . ?
C158 C157 C168 C171 -172.4(6) . . . . ?
C158 C159 C160 C155 0.0 . . . . ?
C158 C159 C160 C161 179.8(7) . . . . ?
C159 C160 C161 C148 1.5(17) . . . 2_454 ?
C159 C160 C161 C162 178.4(6) . . . . ?
C160 C155 C156 C157 0.0 . . . . ?
C160 C161 C162 C167 -5.0(11) . . . . ?
C160 C161 C162 C163 176.7(6) . . . . ?
C161 C148 C147 C146 178.9(5) 2_454 . . . ?
C161 C162 C163 C164 178.3(8) . . . . ?
C167 C154 C155 C156 -176.9(6) . . . . ?
C167 C154 C155 C160 -1.8(10) . . . . ?
C167 C162 C163 C164 0.0 . . . . ?
C162 C167 C166 C165 0.0 . . . . ?
C162 C163 C164 C165 0.0 . . . . ?
C162 C163 C164 C172 168.3(7) . . . . ?
C163 C164 C165 C166 0.0 . . . . ?
C163 C164 C172 C173 11.4(10) . . . . ?
C163 C164 C172 C174 -111.6(6) . . . . ?
C163 C164 C172 C175 124.9(5) . . . . ?
C164 C165 C166 C167 0.0 . . . . ?
C165 C164 C172 C173 179.9(6) . . . . ?
C165 C164 C172 C174 56.9(8) . . . . ?
C165 C164 C172 C175 -66.6(7) . . . . ?
C166 C167 C162 C161 -178.3(7) . . . . ?
C166 C167 C162 C163 0.0 . . . . ?
C168 C157 C158 C159 -165.3(7) . . . . ?
C172 C164 C165 C166 -168.5(7) . . . . ?
C176 C137 C138 C133 -173.0(6) . . . . ?
C176 C177 C178 C179 173.6(7) . . . . ?
C176 C177 C182 C176 3.0(4) . . . 2_454 ?
C176 C177 C182 C181 -174.2(6) . . . . ?
C177 C178 C179 C180 0.0 . . . . ?
C178 C177 C182 C176 177.2(7) . . . 2_454 ?
C178 C177 C182 C181 0.0 . . . . ?
C178 C179 C180 C181 0.0 . . . . ?
C178 C179 C180 C183 -179.5(6) . . . . ?
C179 C180 C181 C182 0.0 . . . . ?
C179 C180 C183 C184 -176.6(5) . . . . ?
C179 C180 C183 C185 54.3(6) . . . . ?
C179 C180 C183 C186 -58.7(6) . . . . ?
C180 C181 C182 C176 -177.3(6) . . . 2_454 ?
C180 C181 C182 C177 0.0 . . . . ?
C181 C180 C183 C184 3.9(8) . . . . ?
C181 C180 C183 C185 -125.3(5) . . . . ?
C181 C180 C183 C186 121.8(5) . . . . ?
C182 C176 C177 C178 -171.2(7) 2_454 . . . ?
C182 C176 C177 C182 2.6(13) 2_454 . . . ?
C182 C177 C178 C179 0.0 . . . . ?
C183 C180 C181 C182 179.5(6) . . . . ?
C191 C101 C103 C108 3.6(13) . . . . ?
C191 C101 C103 C104 -176.3(9) . . . . ?
C191 C101 C109 C110 -176.3(9) . . . . ?
C191 C101 C109 C114 -5.0(14) . . . . ?
C191 C101 C115 C120 -15.9(12) . . . . ?
C191 C101 C115 C116 174.1(8) . . . . ?
C192 O192 C191 O191 -12(2) . . . . ?
C192 O192 C191 C101 154.6(14) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.597 -0.864 -0.024 9339.5 1191.9 '30 THF'
2 0.000 0.683 0.500 480.3 137.1 '3 THF'
3 0.000 0.682 0.000 484.7 147.3 '4 THF'
4 0.500 0.182 0.000 484.7 147.3 '4 THF'
5 0.500 0.183 0.500 480.3 137.1 '3 THF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in oil'
_olex2_submission_original_sample_id k51_303
_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 1.973
_oxdiff_exptl_absorpt_empirical_full_min 0.431
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.4(2)
2 0.6(2)

####################################################################### 
# 
# 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_KGAcage2
_database_code_depnum_ccdc_archive 'CCDC 2295133'
loop_
_audit_author_name
_audit_author_address
'Peter Horton'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2023-11-29 deposited with the CCDC.	2024-04-01 downloaded from the CCDC.
;


#2021ncs0393_2b

_audit_creation_date             2023-09-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
harry.anderson@chem.ox.ac.uk
pnh@soton.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C122 H110 N12 O10, 6[C4H8O2], 9[C4H8O]'
_chemical_formula_sum            'C182 H230 N12 O31'
_chemical_formula_weight         3081.77
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C122 H110 N12 O10'
_chemical_oxdiff_usercomment     k51_409
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   20.2715(6)
_cell_length_b                   42.387(3)
_cell_length_c                   25.2850(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.715(2)
_cell_angle_gamma                90
_cell_volume                     21716.5(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12561
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.5200
_cell_measurement_theta_min      2.4090
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.836
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
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    0.943
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             6616
_exptl_crystal_recrystallization_method 
'The material was recrystallised by vapour diffusion of n-pentane from a mixture of THF and ethyl acetate'
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.593
_diffrn_reflns_Laue_measured_fraction_max 0.593
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            47982
_diffrn_reflns_point_group_measured_fraction_full 0.304
_diffrn_reflns_point_group_measured_fraction_max 0.304
_diffrn_reflns_theta_full        50.432
_diffrn_reflns_theta_max         50.432
_diffrn_reflns_theta_min         2.417
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel array detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000HE'
_diffrn_measured_fraction_theta_full 0.593
_diffrn_measured_fraction_theta_max 0.593
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -95.00 -18.00   0.50   20.00    --  -46.36 127.00 -88.00  154
  2  ω   -119.00 -64.00   0.50   20.00    --  -46.36-143.00  25.00  110
  3  ω     25.00  95.00   0.50   20.00    --   46.36-127.00-165.00  140
  4  ω     32.00 105.00   0.50   20.00    --   46.36-143.00  25.00  146
  5  ω     70.00 119.00   0.50   20.00    --   46.36 143.00  80.00   98
  6  ω     42.00 107.00   0.50   80.00    --  101.75-127.00-165.00  130
  7  ω    104.00 129.00   0.50   80.00    --  101.75 127.00 -88.00   50
  8  ω     99.00 125.00   0.50   80.00    --  101.75-143.00  25.00   52
  9  ω    128.00 171.00   0.50   80.00    --  101.75 143.00  80.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, UG2 κ goniometer'
_diffrn_measurement_device_type  
'Rigaku 007HF diffractometer equipped with Arc)Sec VHF Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE 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      -0.0486861000
_diffrn_orient_matrix_UB_12      0.0218952000
_diffrn_orient_matrix_UB_13      -0.0302012000
_diffrn_orient_matrix_UB_21      0.0332178000
_diffrn_orient_matrix_UB_22      0.0289205000
_diffrn_orient_matrix_UB_23      0.0263939000
_diffrn_orient_matrix_UB_31      0.0480572000
_diffrn_orient_matrix_UB_32      0.0022275000
_diffrn_orient_matrix_UB_33      -0.0458866000
_diffrn_radiation_collimation    'Arc)Sec VHF Varimax focusing mirrors'
_diffrn_radiation_monochromator  'Confocal mirrors, Arc)Sec VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Rotating anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_target            Cu
_diffrn_source_type              'Rigaku 007 HF'
_diffrn_source_voltage           40.0
_reflns_Friedel_coverage         0.023
_reflns_Friedel_fraction_full    0.013
_reflns_Friedel_fraction_max     0.013
_reflns_number_gt                8716
_reflns_number_total             13807
_reflns_odcompleteness_completeness 41.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.2(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2233
_refine_ls_number_reflns         13807
_refine_ls_number_restraints     5843
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0898
_refine_ls_restrained_S_all      1.052
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2452
_refine_ls_wR_factor_ref         0.2739
_refine_special_details          
'Crystals attempted died very quickly in the X-ray beam. Only a partial collection was possible before loss of diffraction quality. The basic framework could be readily observed. Due to the poor data:parameter ratio, all aromatic rings were constrained using AFIX 66. No disordered was modelled, with leaving of some atoms with larger dispalcment parameters. Vaious restraints (SADI, SIMU, RIGU, DELU) were also applied,SQUEEZE'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C50-C49
 1.5 with sigma of 0.02
 O205-C221
 -1.25 with sigma of 0.01
 C100-C102 \\sim C100-C101 \\sim C100-C96 \\sim C102-C101 \\sim C102-C96 \\sim
C101-C96
 with sigma of 0.04
 C99-C100 \\sim C99-C102 \\sim C99-C101 \\sim C99-C96
 with sigma of 0.02
 C26-C32 \\sim C26-C30 \\sim C26-C31 \\sim C32-C30 \\sim C32-C31 \\sim C30-C31
 with sigma of 0.04
 C29-C26 \\sim C29-C32 \\sim C29-C30 \\sim C29-C31
 with sigma of 0.02
 C111-C106 \\sim C111-C110 \\sim C111-C112 \\sim C106-C110 \\sim C106-C112
\\sim C110-C112
 with sigma of 0.04
 C109-C111 \\sim C109-C106 \\sim C109-C110 \\sim C109-C112
 with sigma of 0.02
 C42-C41 \\sim C42-C40 \\sim C41-C40
 with sigma of 0.04
 C39-C42 \\sim C39-C41 \\sim C39-C40
 with sigma of 0.02
 C121-C116 \\sim C121-C120 \\sim C121-C122 \\sim C116-C120 \\sim C116-C122
\\sim C120-C122
 with sigma of 0.04
 C119-C121 \\sim C119-C116 \\sim C119-C120 \\sim C119-C122
 with sigma of 0.02
 C46-C50 \\sim C46-C52 \\sim C46-C51 \\sim C50-C52 \\sim C50-C51 \\sim C52-C51
 with sigma of 0.04
 C49-C46 \\sim C49-C50 \\sim C49-C52 \\sim C49-C51
 with sigma of 0.02
 C236-C241 \\sim C236-C240 \\sim C236-C242 \\sim C241-C240 \\sim C241-C242
\\sim C240-C242
 with sigma of 0.04
 C239-C236 \\sim C239-C241 \\sim C239-C240 \\sim C239-C242
 with sigma of 0.02
 C302-C301 \\sim C302-C296 \\sim C302-C300 \\sim C301-C296 \\sim C301-C300
\\sim C296-C300
 with sigma of 0.04
 C299-C302 \\sim C299-C301 \\sim C299-C296 \\sim C299-C300
 with sigma of 0.02
 C312-C311 \\sim C312-C306 \\sim C312-C310 \\sim C311-C306 \\sim C311-C310
\\sim C306-C310
 with sigma of 0.04
 C309-C312 \\sim C309-C311 \\sim C309-C306 \\sim C309-C310
 with sigma of 0.02
 C232-C226 \\sim C232-C230 \\sim C232-C231 \\sim C230-C231
 with sigma of 0.04
 C229-C232 \\sim C229-C230 \\sim C229-C231
 with sigma of 0.02
 C316-C321 \\sim C316-C322 \\sim C316-C320 \\sim C321-C322 \\sim C321-C320
\\sim C322-C320
 with sigma of 0.04
 C319-C316 \\sim C319-C321 \\sim C319-C322 \\sim C319-C320
 with sigma of 0.02
 C252-C251 \\sim C252-C250 \\sim C252-C246 \\sim C250-C246
 with sigma of 0.04
 C249-C252 \\sim C249-C250 \\sim C249-C246
 with sigma of 0.02
 C246-C252 \\sim C246-C251 \\sim C246-C250 \\sim C252-C251 \\sim C252-C250
\\sim C251-C250
 with sigma of 0.04
 C249-C246 \\sim C249-C252 \\sim C249-C251 \\sim C249-C250
 with sigma of 0.02
 O210-C291 \\sim O209-C291 \\sim O205-C221 \\sim O204-C221 \\sim O4-C21 \\sim
O5-C21 \\sim O10-C91 ~
 O9-C91
 with sigma of 0.04
 O5-O4 \\sim O10-O9 \\sim O210-O209 \\sim O205-O204
 with sigma of 0.06
 C48-C65 \\sim C118-C68 \\sim C62-C108 \\sim C38-C59 \\sim C53-C28 \\sim
C98-C56 \\sim C318-C268 ~
 C265-C248 \\sim C259-C238 \\sim C308-C262 \\sim C253-C228 \\sim C256-C298
 with sigma of 0.02
 N203-C219 \\sim N202-C213 \\sim N201-C207 \\sim N209-C289 \\sim N207-C277
\\sim N208-C283 \\sim N3-
 C19 \\sim N2-C13 \\sim N1-C7 \\sim N9-C89 \\sim N8-C83 \\sim N7-C77
 with sigma of 0.02
 N201-C223 \\sim N202-C233 \\sim N203-C243 \\sim N209-C313 \\sim N208-C303
\\sim N207-C293 \\sim N3-
 C43 \\sim N2-C33 \\sim N1-C23 \\sim N9-C113 \\sim N8-C103 \\sim N7-C93
 with sigma of 0.02
3. Restrained planarity
 O209, O210, C271, C291
 with sigma of 0.01
 O204, O205, C201, C221
 with sigma of 0.01
 O4, O5, C1, C21
 with sigma of 0.01
 O9, O10, C71, C91
 with sigma of 0.01
4. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
6. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
7.a Ternary CH refined with riding coordinates:
 C2(H2A), C72(H72), C202(H20A), C272(H272)
7.b Me refined with riding coordinates:
 C22(H22A,H22B,H22C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C50(H50A,
 H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C92(H92A,H92B,H92C),
 C100(H10A,H10B,H10C), C101(H10D,H10E,H10F), C102(H10G,H10H,H10I), C110(H11A,
 H11B,H11C), C111(H11D,H11E,H11F), C112(H11G,H11H,H11I), C120(H12A,H12B,H12C),
 C121(H12D,H12E,H12F), C122(H12G,H12H,H12I), C222(H22D,H22E,H22F), C230(H23A,
 H23B,H23C), C231(H23D,H23E,H23F), C232(H23G,H23H,H23I), C240(H24A,H24B,H24C),
 C241(H24D,H24E,H24F), C242(H24G,H24H,H24I), C250(H25A,H25B,H25C), C251(H25D,
 H25E,H25F), C252(H25G,H25H,H25I), C292(H29A,H29B,H29C), C300(H30D,H30E,H30F),
 C301(H30G,H30H,H30I), C302(H30J,H30K,H30L), C310(H31D,H31E,H31F), C311(H31G,
 H31H,H31I), C312(H31J,H31K,H31L), C320(H32D,H32E,H32F), C321(H32G,H32H,H32I),
 C322(H32J,H32K,H32L)
7.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N7(H7), N8(H8), N9(H9), C8(H8A), C6(H6), C5(H5),
 C11(H11), C12(H12), C14(H14), C17(H17), C18(H18), C20(H20), C27(H27), C25(H25),
  C37(H37), C35(H35), C45(H45), C47(H47), C54(H54), C55(H55), C57(H57),
 C58(H58), C64(H64), C63(H63), C61(H61), C60(H60), C66(H66), C67(H67), C69(H69),
  C70(H70), C75(H75), C76(H76), C78(H78), C84(H84), C82(H82), C81(H81),
 C90(H90), C88(H88), C87(H87), C95(H95), C97(H97), C107(H107), C105(H105),
 C115(H115), C117(H117), N201(H201), N202(H202), N203(H203), C247(H247),
 C245(H245), N207(H207), N208(H208), N209(H209), C205(H205), C206(H206),
 C208(H20B), C214(H214), C212(H212), C211(H211), C220(H220), C218(H218),
 C217(H217), C225(H225), C227(H227), C235(H235), C237(H237), C254(H254),
 C258(H258), C257(H257), C255(H255), C263(H263), C264(H264), C260(H260),
 C261(H261), C266(H266), C267(H267), C269(H269), C270(H270), C278(H278),
 C276(H276), C275(H275), C281(H281), C282(H282), C284(H284), C290(H290),
 C288(H288), C287(H287), C297(H297), C295(H295), C307(H307), C305(H305),
 C317(H317), C315(H315)
7.d Fitted hexagon refined as free rotating group:
 C3(C8,C7,C6,C5,C4), C9(C10,C11,C12,C13,C14), C15(C16,C17,C18,C19,C20), C24(N4,
 C28,C27,C26,C25), C34(N5,C38,C37,C36,C35), C48(N6,C44,C45,C46,C47), C53(C54,
 C55,C56,C57,C58), C59(C64,C63,C62,C61,C60), C65(C66,C67,C68,C69,C70), C73(C74,
 C75,C76,C77,C78), C79(C84,C83,C82,C81,C80), C85(C90,C89,C88,C87,C86), C94(C95,
 C96,C97,C98,N10), C104(N11,C108,C107,C106,C105), C114(C115,C116,C117,C118,N12),
  N206(C248,C247,C246,C245,C244), C203(C204,C205,C206,C207,C208), C209(C214,
 C213,C212,C211,C210), C215(C220,C219,C218,C217,C216), C224(C225,C226,C227,C228,
 N204), C234(C235,C236,C237,C238,N205), C254(C253,C258,C257,C256,C255),
 C262(C263,C264,C259,C260,C261), C265(C266,C267,C268,C269,C270), C273(C278,C277,
 C276,C275,C274), C279(C280,C281,C282,C283,C284), C285(C290,C289,C288,C287,
 C286), C294(N210,C298,C297,C296,C295), C308(C307,C306,C305,C304,N211),
 C314(N212,C318,C317,C316,C315)
;
_atom_sites_solution_hydrogens   geom
_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
O1 O 0.7694(4) 0.4032(2) 0.2356(3) 0.114(3) Uani 1 1 d . U . . .
O2 O 0.3770(4) 0.5461(2) 0.4337(3) 0.115(3) Uani 1 1 d . U . . .
O3 O 0.3596(6) 0.2747(3) 0.4047(5) 0.196(5) Uani 1 1 d . U . . .
O4 O 0.5980(4) 0.4413(3) 0.4665(3) 0.130(2) Uani 1 1 d D U . . .
O5 O 0.5799(5) 0.3943(3) 0.4803(4) 0.172(4) Uani 1 1 d D U . . .
O6 O 0.9181(4) 0.5386(2) 0.7138(2) 0.111(3) Uani 1 1 d . U . . .
O7 O 0.5076(3) 0.40963(18) 0.9107(2) 0.082(2) Uani 1 1 d . U . . .
O8 O 0.8972(6) 0.2710(3) 0.7564(4) 0.164(4) Uani 1 1 d . U . . .
O9 O 0.6741(4) 0.4286(2) 0.6784(3) 0.130(2) Uani 1 1 d D U . . .
O10 O 0.7607(4) 0.3995(3) 0.6545(3) 0.142(3) Uani 1 1 d D U . . .
N1 N 0.7421(3) 0.4283(2) 0.3136(3) 0.076(2) Uani 1 1 d D U . . .
H1 H 0.759957 0.433383 0.344589 0.091 Uiso 1 1 calc R U . . .
N2 N 0.3911(4) 0.4970(3) 0.4761(3) 0.086(2) Uani 1 1 d D U . . .
H2 H 0.388964 0.488127 0.507517 0.103 Uiso 1 1 calc R U . . .
N3 N 0.4614(5) 0.3000(3) 0.4299(5) 0.132(3) Uani 1 1 d D U . . .
H3 H 0.490477 0.300329 0.456426 0.158 Uiso 1 1 calc R U . . .
N7 N 0.8886(4) 0.4972(2) 0.6696(3) 0.081(2) Uani 1 1 d D U . . .
H7 H 0.886343 0.489287 0.637393 0.097 Uiso 1 1 calc R U . . .
N8 N 0.5364(3) 0.4328(2) 0.8335(3) 0.075(2) Uani 1 1 d D U . . .
H8 H 0.521699 0.444575 0.806922 0.090 Uiso 1 1 calc R U . . .
N9 N 0.8044(5) 0.2947(2) 0.7267(3) 0.102(2) Uani 1 1 d D U . . .
H9 H 0.766464 0.290513 0.710356 0.122 Uiso 1 1 calc R U . . .
C1 C 0.5274(5) 0.4107(3) 0.4050(3) 0.0806(15) Uani 1 1 d . U . . .
C2 C 0.4676(5) 0.4145(3) 0.3101(4) 0.0817(17) Uani 1 1 d . U . . .
H2A H 0.444346 0.415673 0.274682 0.098 Uiso 1 1 calc R U . . .
C3 C 0.5719(3) 0.41741(19) 0.35653(17) 0.076(2) Uani 1 1 d G U . . .
C8 C 0.6393(3) 0.42345(19) 0.35740(17) 0.072(2) Uani 1 1 d G U . . .
H8A H 0.663722 0.423525 0.390080 0.087 Uiso 1 1 calc R U . . .
C7 C 0.6711(2) 0.42938(19) 0.3105(2) 0.076(2) Uani 1 1 d DG U . . .
C6 C 0.6354(3) 0.42928(19) 0.26264(18) 0.084(3) Uani 1 1 d G U . . .
H6 H 0.657143 0.433331 0.230562 0.100 Uiso 1 1 calc R U . . .
C5 C 0.5680(3) 0.42323(19) 0.26177(17) 0.080(2) Uani 1 1 d G U . . .
H5 H 0.543646 0.423161 0.229088 0.096 Uiso 1 1 calc R U . . .
C4 C 0.5363(2) 0.4173(2) 0.3087(2) 0.077(2) Uani 1 1 d G U . . .
C9 C 0.4752(3) 0.43531(16) 0.4006(2) 0.0779(18) Uani 1 1 d G U . . .
C10 C 0.4400(3) 0.43707(15) 0.35262(19) 0.0792(19) Uani 1 1 d G U . . .
C11 C 0.3893(3) 0.45892(17) 0.34596(18) 0.084(2) Uani 1 1 d G U . . .
H11 H 0.365243 0.460117 0.313196 0.101 Uiso 1 1 calc R U . . .
C12 C 0.3738(3) 0.47901(15) 0.3872(2) 0.081(2) Uani 1 1 d G U . . .
H12 H 0.339164 0.493939 0.382663 0.097 Uiso 1 1 calc R U . . .
C13 C 0.4090(3) 0.47725(15) 0.4352(2) 0.083(2) Uani 1 1 d DG U . . .
C14 C 0.4597(3) 0.45540(17) 0.44182(17) 0.080(2) Uani 1 1 d G U . . .
H14 H 0.483792 0.454198 0.474580 0.096 Uiso 1 1 calc R U . . .
C15 C 0.4917(3) 0.38121(17) 0.3889(3) 0.0875(18) Uani 1 1 d G U . . .
C16 C 0.4565(4) 0.38292(17) 0.3410(3) 0.0915(19) Uani 1 1 d G U . . .
C17 C 0.4207(4) 0.3570(2) 0.3226(2) 0.110(3) Uani 1 1 d G U . . .
H17 H 0.396559 0.358130 0.289907 0.132 Uiso 1 1 calc R U . . .
C18 C 0.4202(4) 0.32931(17) 0.3522(3) 0.121(3) Uani 1 1 d G U . . .
H18 H 0.395726 0.311569 0.339603 0.146 Uiso 1 1 calc R U . . .
C19 C 0.4555(4) 0.32760(17) 0.4001(3) 0.115(3) Uani 1 1 d DG U . . .
C20 C 0.4912(3) 0.3536(2) 0.4185(2) 0.103(2) Uani 1 1 d G U . . .
H20 H 0.515363 0.352387 0.451193 0.123 Uiso 1 1 calc R U . . .
C21 C 0.5676(4) 0.4123(3) 0.4520(4) 0.098(2) Uani 1 1 d D U . . .
C22 C 0.6376(5) 0.4490(3) 0.5080(4) 0.121(4) Uani 1 1 d . U . . .
H22A H 0.649708 0.471343 0.505697 0.181 Uiso 1 1 calc R U . . .
H22B H 0.614542 0.445253 0.540893 0.181 Uiso 1 1 calc R U . . .
H22C H 0.677647 0.436037 0.507625 0.181 Uiso 1 1 calc R U . . .
C23 C 0.7851(5) 0.4207(3) 0.2763(4) 0.090(2) Uani 1 1 d D U . . .
C24 C 0.8507(2) 0.42530(19) 0.2894(2) 0.090(2) Uani 1 1 d G U . . .
N4 N 0.8618(2) 0.44442(16) 0.33342(19) 0.087(2) Uani 1 1 d G U . . .
C28 C 0.9247(3) 0.45607(18) 0.3449(2) 0.091(2) Uani 1 1 d DG U . . .
C27 C 0.9765(2) 0.4486(2) 0.3124(3) 0.109(3) Uani 1 1 d G U . . .
H27 H 1.019485 0.456556 0.320327 0.131 Uiso 1 1 calc R U . . .
C26 C 0.9654(3) 0.4295(2) 0.2684(3) 0.126(3) Uani 1 1 d DG U . . .
C25 C 0.9026(3) 0.4178(2) 0.2569(2) 0.112(3) Uani 1 1 d G U . . .
H25 H 0.895001 0.404755 0.226778 0.134 Uiso 1 1 calc R U . . .
C29 C 1.0215(6) 0.4233(3) 0.2295(4) 0.148(3) Uani 1 1 d D U . . .
C30 C 0.9982(6) 0.4056(4) 0.1811(5) 0.188(5) Uani 1 1 d D U . . .
H30A H 0.965384 0.418240 0.161340 0.283 Uiso 1 1 calc R U . . .
H30B H 1.035756 0.401296 0.158680 0.283 Uiso 1 1 calc R U . . .
H30C H 0.978168 0.385567 0.191662 0.283 Uiso 1 1 calc R U . . .
C31 C 1.0514(8) 0.4553(4) 0.2133(6) 0.188(5) Uani 1 1 d D U . . .
H31A H 1.066493 0.466790 0.245093 0.282 Uiso 1 1 calc R U . . .
H31B H 1.088838 0.451662 0.190474 0.282 Uiso 1 1 calc R U . . .
H31C H 1.017786 0.467835 0.194131 0.282 Uiso 1 1 calc R U . . .
C32 C 1.0720(7) 0.4055(4) 0.2623(5) 0.171(5) Uani 1 1 d D U . . .
H32A H 1.085321 0.418228 0.293276 0.257 Uiso 1 1 calc R U . . .
H32B H 1.053105 0.385553 0.274088 0.257 Uiso 1 1 calc R U . . .
H32C H 1.110693 0.401283 0.241106 0.257 Uiso 1 1 calc R U . . .
C33 C 0.3763(5) 0.5282(3) 0.4738(4) 0.090(2) Uani 1 1 d D U . . .
C34 C 0.3534(4) 0.54398(18) 0.52214(18) 0.090(2) Uani 1 1 d G U . . .
N5 N 0.3482(3) 0.52468(15) 0.5663(2) 0.090(2) Uani 1 1 d G U . . .
C38 C 0.3266(4) 0.53714(17) 0.61354(19) 0.089(2) Uani 1 1 d DG U . . .
C37 C 0.3102(4) 0.56891(18) 0.6167(2) 0.091(3) Uani 1 1 d G U . . .
H37 H 0.295391 0.577435 0.649020 0.109 Uiso 1 1 calc R U . . .
C36 C 0.3154(4) 0.58822(15) 0.5726(3) 0.094(2) Uani 1 1 d G U . . .
C35 C 0.3370(4) 0.57575(17) 0.5253(2) 0.096(3) Uani 1 1 d G U . . .
H35 H 0.340599 0.588947 0.495157 0.115 Uiso 1 1 calc R U . . .
C39 C 0.2993(5) 0.6213(3) 0.5777(4) 0.102(2) Uani 1 1 d D U . . .
C40 C 0.3123(6) 0.6437(3) 0.5273(4) 0.117(4) Uani 1 1 d D U . . .
H40A H 0.299521 0.665426 0.535491 0.175 Uiso 1 1 calc R U . . .
H40B H 0.359232 0.643118 0.519102 0.175 Uiso 1 1 calc R U . . .
H40C H 0.286024 0.636173 0.496643 0.175 Uiso 1 1 calc R U . . .
C41 C 0.2207(5) 0.6280(3) 0.5881(5) 0.118(4) Uani 1 1 d D U . . .
H41A H 0.213269 0.650775 0.591170 0.177 Uiso 1 1 calc R U . . .
H41B H 0.193786 0.619630 0.558512 0.177 Uiso 1 1 calc R U . . .
H41C H 0.208255 0.617597 0.620986 0.177 Uiso 1 1 calc R U . . .
C42 C 0.3377(7) 0.6391(3) 0.6275(4) 0.121(3) Uani 1 1 d D U . . .
H42A H 0.324326 0.661303 0.628362 0.182 Uiso 1 1 calc R U . . .
H42B H 0.326127 0.628832 0.660666 0.182 Uiso 1 1 calc R U . . .
H42C H 0.385447 0.637735 0.623058 0.182 Uiso 1 1 calc R U . . .
C43 C 0.4269(8) 0.2725(4) 0.4226(7) 0.164(3) Uani 1 1 d D U . . .
C48 C 0.5109(4) 0.2268(3) 0.5271(4) 0.175(3) Uani 1 1 d DG U . . .
N6 N 0.4977(5) 0.2477(3) 0.4859(5) 0.180(4) Uani 1 1 d G U . . .
C44 C 0.4386(6) 0.2457(3) 0.4568(4) 0.183(3) Uani 1 1 d G U . . .
C45 C 0.3926(5) 0.2226(3) 0.4690(5) 0.204(4) Uani 1 1 d G U . . .
H45 H 0.352212 0.221216 0.449149 0.245 Uiso 1 1 calc R U . . .
C46 C 0.4059(5) 0.2017(3) 0.5103(5) 0.205(4) Uani 1 1 d DG U . . .
C47 C 0.4650(6) 0.2038(3) 0.5393(4) 0.194(4) Uani 1 1 d G U . . .
H47 H 0.474048 0.189435 0.567496 0.233 Uiso 1 1 calc R U . . .
C49 C 0.3499(8) 0.1771(4) 0.5151(7) 0.227(5) Uani 1 1 d D U . . .
C50 C 0.2871(9) 0.1934(4) 0.5317(9) 0.233(6) Uani 1 1 d D U . . .
H50A H 0.271258 0.207412 0.503330 0.350 Uiso 1 1 calc R U . . .
H50B H 0.253337 0.177477 0.538694 0.350 Uiso 1 1 calc R U . . .
H50C H 0.296259 0.205699 0.563898 0.350 Uiso 1 1 calc R U . . .
C51 C 0.3335(10) 0.1611(4) 0.4622(7) 0.227(6) Uani 1 1 d D U . . .
H51A H 0.318078 0.176914 0.436458 0.340 Uiso 1 1 calc R U . . .
H51B H 0.373127 0.150713 0.449209 0.340 Uiso 1 1 calc R U . . .
H51C H 0.298850 0.145280 0.466921 0.340 Uiso 1 1 calc R U . . .
C52 C 0.3744(10) 0.1554(5) 0.5589(8) 0.246(7) Uani 1 1 d D U . . .
H52A H 0.414957 0.144885 0.548072 0.370 Uiso 1 1 calc R U . . .
H52B H 0.383611 0.167710 0.591033 0.370 Uiso 1 1 calc R U . . .
H52C H 0.340689 0.139487 0.565829 0.370 Uiso 1 1 calc R U . . .
C53 C 0.9336(3) 0.47472(18) 0.3942(2) 0.088(2) Uani 1 1 d DG U . . .
C54 C 0.8875(3) 0.47214(18) 0.4336(2) 0.093(3) Uani 1 1 d G U . . .
H54 H 0.850977 0.458258 0.429005 0.111 Uiso 1 1 calc R U . . .
C55 C 0.8948(3) 0.48987(18) 0.4796(2) 0.095(3) Uani 1 1 d G U . . .
H55 H 0.863335 0.488110 0.506516 0.114 Uiso 1 1 calc R U . . .
C56 C 0.9483(3) 0.51018(18) 0.4863(2) 0.088(2) Uani 1 1 d DG U . . .
C57 C 0.9944(3) 0.51276(18) 0.4469(2) 0.088(3) Uani 1 1 d G U . . .
H57 H 1.030890 0.526645 0.451449 0.105 Uiso 1 1 calc R U . . .
C58 C 0.9870(3) 0.49503(17) 0.40085(19) 0.094(3) Uani 1 1 d G U . . .
H58 H 1.018533 0.496794 0.373937 0.113 Uiso 1 1 calc R U . . .
C59 C 0.3353(3) 0.51773(19) 0.6605(2) 0.088(2) Uani 1 1 d DG U . . .
C64 C 0.3911(3) 0.49933(19) 0.6706(2) 0.102(3) Uani 1 1 d G U . . .
H64 H 0.426030 0.499365 0.646398 0.122 Uiso 1 1 calc R U . . .
C63 C 0.3956(3) 0.4809(2) 0.7160(2) 0.097(3) Uani 1 1 d G U . . .
H63 H 0.433711 0.468321 0.722861 0.117 Uiso 1 1 calc R U . . .
C62 C 0.3444(3) 0.48085(17) 0.7514(2) 0.086(2) Uani 1 1 d DG U . . .
C61 C 0.2887(3) 0.49925(17) 0.7413(2) 0.083(2) Uani 1 1 d G U . . .
H61 H 0.253721 0.499216 0.765519 0.099 Uiso 1 1 calc R U . . .
C60 C 0.2841(3) 0.51769(19) 0.6959(2) 0.091(3) Uani 1 1 d G U . . .
H60 H 0.246038 0.530260 0.689056 0.109 Uiso 1 1 calc R U . . .
C65 C 0.5847(4) 0.2216(3) 0.5365(4) 0.160(3) Uani 1 1 d DG U . . .
C66 C 0.6070(5) 0.2502(2) 0.5571(4) 0.150(3) Uani 1 1 d G U . . .
H66 H 0.580123 0.268526 0.553603 0.180 Uiso 1 1 calc R U . . .
C67 C 0.6684(5) 0.2521(2) 0.5827(4) 0.137(3) Uani 1 1 d G U . . .
H67 H 0.683622 0.271643 0.596807 0.165 Uiso 1 1 calc R U . . .
C68 C 0.7077(4) 0.2253(3) 0.5878(3) 0.131(3) Uani 1 1 d DG U . . .
C69 C 0.6855(5) 0.1967(2) 0.5673(4) 0.143(3) Uani 1 1 d G U . . .
H69 H 0.712311 0.178369 0.570737 0.172 Uiso 1 1 calc R U . . .
C70 C 0.6240(5) 0.1948(2) 0.5416(4) 0.158(3) Uani 1 1 d G U . . .
H70 H 0.608811 0.175251 0.527534 0.190 Uiso 1 1 calc R U . . .
C71 C 0.7448(5) 0.4087(3) 0.7402(3) 0.0785(14) Uani 1 1 d . U . . .
C72 C 0.8139(5) 0.4142(3) 0.8305(3) 0.0755(16) Uani 1 1 d . U . . .
H72 H 0.839341 0.415992 0.864838 0.091 Uiso 1 1 calc R U . . .
C73 C 0.8043(3) 0.43371(15) 0.7429(2) 0.0783(18) Uani 1 1 d G U . . .
C74 C 0.8371(3) 0.43578(14) 0.79187(19) 0.0758(18) Uani 1 1 d G U . . .
C75 C 0.8863(3) 0.45821(16) 0.80021(17) 0.074(2) Uani 1 1 d G U . . .
H75 H 0.908676 0.459622 0.833670 0.088 Uiso 1 1 calc R U . . .
C76 C 0.9027(3) 0.47858(15) 0.7596(2) 0.079(2) Uani 1 1 d G U . . .
H76 H 0.936396 0.493913 0.765294 0.094 Uiso 1 1 calc R U . . .
C77 C 0.8700(3) 0.47652(14) 0.71063(19) 0.081(2) Uani 1 1 d DG U . . .
C78 C 0.8208(3) 0.45408(17) 0.70229(16) 0.079(2) Uani 1 1 d G U . . .
H78 H 0.798358 0.452672 0.668828 0.094 Uiso 1 1 calc R U . . .
C79 C 0.7040(3) 0.41848(19) 0.78943(17) 0.077(2) Uani 1 1 d G U . . .
C84 C 0.6356(2) 0.42095(19) 0.78919(17) 0.078(2) Uani 1 1 d G U . . .
H84 H 0.610801 0.419242 0.756844 0.094 Uiso 1 1 calc R U . . .
C83 C 0.6035(2) 0.42591(19) 0.8363(2) 0.076(2) Uani 1 1 d DG U . . .
C82 C 0.6398(3) 0.42840(19) 0.88363(18) 0.078(2) Uani 1 1 d G U . . .
H82 H 0.617861 0.431794 0.915817 0.093 Uiso 1 1 calc R U . . .
C81 C 0.7082(3) 0.4259(2) 0.88386(17) 0.076(2) Uani 1 1 d G U . . .
H81 H 0.732981 0.427644 0.916215 0.091 Uiso 1 1 calc R U . . .
C80 C 0.7403(2) 0.4210(2) 0.8368(2) 0.076(2) Uani 1 1 d G U . . .
C85 C 0.7819(3) 0.37793(16) 0.7594(2) 0.0745(16) Uani 1 1 d G U . . .
C90 C 0.7782(3) 0.34905(19) 0.73342(19) 0.0773(19) Uani 1 1 d G U . . .
H90 H 0.754121 0.347242 0.700764 0.093 Uiso 1 1 calc R U . . .
C89 C 0.8099(3) 0.32280(15) 0.7552(3) 0.087(2) Uani 1 1 d DG U . . .
C88 C 0.8452(3) 0.32544(15) 0.8030(3) 0.088(2) Uani 1 1 d G U . . .
H88 H 0.866790 0.307504 0.817940 0.106 Uiso 1 1 calc R U . . .
C87 C 0.8488(3) 0.35432(19) 0.82897(19) 0.085(2) Uani 1 1 d G U . . .
H87 H 0.872954 0.356128 0.861628 0.103 Uiso 1 1 calc R U . . .
C86 C 0.8172(3) 0.38057(14) 0.8071(2) 0.0734(17) Uani 1 1 d G U . . .
C91 C 0.7191(5) 0.4145(2) 0.6898(4) 0.101(2) Uani 1 1 d D U . . .
C92 C 0.6282(9) 0.4485(5) 0.6459(6) 0.190(6) Uani 1 1 d . U . . .
H92A H 0.588639 0.453070 0.665910 0.285 Uiso 1 1 calc R U . . .
H92B H 0.650066 0.468388 0.636998 0.285 Uiso 1 1 calc R U . . .
H92C H 0.615557 0.437302 0.613247 0.285 Uiso 1 1 calc R U . . .
C93 C 0.9093(6) 0.5276(3) 0.6734(4) 0.093(2) Uani 1 1 d D U . . .
C94 C 0.9263(4) 0.54049(17) 0.62380(16) 0.096(2) Uani 1 1 d G U . . .
C95 C 0.9467(4) 0.57173(17) 0.6204(2) 0.102(3) Uani 1 1 d G U . . .
H95 H 0.946535 0.584855 0.650877 0.123 Uiso 1 1 calc R U . . .
C96 C 0.9672(4) 0.58375(14) 0.5725(2) 0.103(2) Uani 1 1 d DG U . . .
C97 C 0.9674(4) 0.56454(16) 0.52795(18) 0.093(3) Uani 1 1 d G U . . .
H97 H 0.981498 0.572760 0.495199 0.112 Uiso 1 1 calc R U . . .
C98 C 0.9471(4) 0.53331(16) 0.53133(17) 0.087(2) Uani 1 1 d DG U . . .
N10 N 0.9265(3) 0.52129(14) 0.5793(2) 0.091(2) Uani 1 1 d G U . . .
C99 C 0.9891(6) 0.6187(3) 0.5719(4) 0.117(3) Uani 1 1 d D U . . .
C100 C 1.0197(7) 0.6311(3) 0.6231(4) 0.135(4) Uani 1 1 d D U . . .
H10A H 1.053361 0.616282 0.636398 0.203 Uiso 1 1 calc R U . . .
H10B H 1.040229 0.651672 0.616703 0.203 Uiso 1 1 calc R U . . .
H10C H 0.985478 0.633508 0.649355 0.203 Uiso 1 1 calc R U . . .
C101 C 1.0494(6) 0.6211(3) 0.5336(4) 0.128(4) Uani 1 1 d D U . . .
H10D H 1.035736 0.613614 0.498332 0.192 Uiso 1 1 calc R U . . .
H10E H 1.063766 0.643151 0.531401 0.192 Uiso 1 1 calc R U . . .
H10F H 1.085925 0.608128 0.547533 0.192 Uiso 1 1 calc R U . . .
C102 C 0.9345(7) 0.6369(4) 0.5416(5) 0.151(4) Uani 1 1 d D U . . .
H10G H 0.921091 0.625187 0.509686 0.227 Uiso 1 1 calc R U . . .
H10H H 0.896471 0.639568 0.564190 0.227 Uiso 1 1 calc R U . . .
H10I H 0.951221 0.657731 0.531538 0.227 Uiso 1 1 calc R U . . .
C103 C 0.4910(4) 0.4225(3) 0.8696(3) 0.071(2) Uani 1 1 d D U . . .
C104 C 0.4260(2) 0.43538(17) 0.8592(2) 0.072(2) Uani 1 1 d G U . . .
N11 N 0.4150(2) 0.45293(15) 0.81334(17) 0.069(2) Uani 1 1 d G U . . .
C108 C 0.3536(3) 0.46653(17) 0.80296(18) 0.077(2) Uani 1 1 d DG U . . .
C107 C 0.3032(2) 0.46259(19) 0.8385(2) 0.085(3) Uani 1 1 d G U . . .
H107 H 0.261196 0.471893 0.831364 0.101 Uiso 1 1 calc R U . . .
C106 C 0.3142(2) 0.44505(19) 0.8843(2) 0.097(2) Uani 1 1 d DG U . . .
C105 C 0.3756(3) 0.43144(18) 0.8947(2) 0.083(3) Uani 1 1 d G U . . .
H105 H 0.383132 0.419448 0.926028 0.099 Uiso 1 1 calc R U . . .
C109 C 0.2580(5) 0.4429(3) 0.9282(3) 0.110(3) Uani 1 1 d D U . . .
C110 C 0.1997(5) 0.4217(3) 0.9033(4) 0.117(3) Uani 1 1 d D U . . .
H11A H 0.216122 0.400287 0.897034 0.175 Uiso 1 1 calc R U . . .
H11B H 0.163323 0.420791 0.927926 0.175 Uiso 1 1 calc R U . . .
H11C H 0.183982 0.430934 0.869747 0.175 Uiso 1 1 calc R U . . .
C111 C 0.2308(6) 0.4769(3) 0.9379(4) 0.126(3) Uani 1 1 d D U . . .
H11D H 0.213251 0.485658 0.904484 0.188 Uiso 1 1 calc R U . . .
H11E H 0.195506 0.475959 0.963551 0.188 Uiso 1 1 calc R U . . .
H11F H 0.266524 0.490401 0.951807 0.188 Uiso 1 1 calc R U . . .
C112 C 0.2860(6) 0.4289(4) 0.9819(4) 0.128(4) Uani 1 1 d D U . . .
H11G H 0.303109 0.407652 0.975966 0.191 Uiso 1 1 calc R U . . .
H11H H 0.321741 0.442478 0.995766 0.191 Uiso 1 1 calc R U . . .
H11I H 0.250723 0.428036 1.007509 0.191 Uiso 1 1 calc R U . . .
C113 C 0.8528(7) 0.2738(3) 0.7226(6) 0.118(3) Uani 1 1 d D U . . .
C114 C 0.8405(4) 0.24818(18) 0.6843(3) 0.113(2) Uani 1 1 d G U . . .
C115 C 0.8857(3) 0.2238(2) 0.6791(3) 0.114(3) Uani 1 1 d G U . . .
H115 H 0.924470 0.223191 0.701171 0.137 Uiso 1 1 calc R U . . .
C116 C 0.8742(4) 0.20026(18) 0.6417(3) 0.119(3) Uani 1 1 d DG U . . .
C117 C 0.8175(4) 0.20113(18) 0.6094(3) 0.122(3) Uani 1 1 d G U . . .
H117 H 0.809687 0.185048 0.583769 0.146 Uiso 1 1 calc R U . . .
C118 C 0.7724(3) 0.2255(2) 0.6145(3) 0.120(3) Uani 1 1 d DG U . . .
N12 N 0.7839(4) 0.24904(18) 0.6520(3) 0.115(2) Uani 1 1 d G U . . .
C119 C 0.9300(6) 0.1754(3) 0.6298(5) 0.136(3) Uani 1 1 d D U . . .
C120 C 0.9913(7) 0.1942(3) 0.6110(6) 0.155(4) Uani 1 1 d D U . . .
H12A H 0.980028 0.205141 0.577813 0.233 Uiso 1 1 calc R U . . .
H12B H 1.004645 0.209674 0.638061 0.233 Uiso 1 1 calc R U . . .
H12C H 1.027856 0.179541 0.605327 0.233 Uiso 1 1 calc R U . . .
C121 C 0.9479(7) 0.1585(3) 0.6813(5) 0.136(4) Uani 1 1 d D U . . .
H12D H 0.962791 0.173946 0.707903 0.204 Uiso 1 1 calc R U . . .
H12E H 0.909085 0.147318 0.693929 0.204 Uiso 1 1 calc R U . . .
H12F H 0.983353 0.143323 0.675245 0.204 Uiso 1 1 calc R U . . .
C122 C 0.9068(8) 0.1511(3) 0.5885(6) 0.157(4) Uani 1 1 d D U . . .
H12G H 0.895133 0.161919 0.555205 0.236 Uiso 1 1 calc R U . . .
H12H H 0.942267 0.135970 0.582545 0.236 Uiso 1 1 calc R U . . .
H12I H 0.867998 0.139964 0.601228 0.236 Uiso 1 1 calc R U . . .
O201 O 0.1551(4) 1.04250(17) 0.3044(2) 0.085(2) Uani 1 1 d . U . . .
O202 O 0.1509(5) 0.7700(3) 0.2662(4) 0.162(4) Uani 1 1 d . U . . .
O203 O 0.5500(4) 0.9068(2) 0.1079(3) 0.121(3) Uani 1 1 d . U . . .
O204 O 0.3146(5) 0.8979(3) 0.3635(3) 0.152(3) Uani 1 1 d D U . . .
O205 O 0.3997(5) 0.9026(3) 0.3362(3) 0.177(4) Uani 1 1 d D U . . .
O206 O 0.2871(3) 0.9080(2) 0.7822(2) 0.096(3) Uani 1 1 d . U . . .
O207 O 0.6858(7) 0.7710(3) 0.6256(6) 0.226(6) Uani 1 1 d . U . . .
O208 O 0.6926(5) 1.0424(2) 0.5848(3) 0.124(3) Uani 1 1 d . U . . .
O209 O 0.5161(5) 0.8968(3) 0.5227(3) 0.154(3) Uani 1 1 d D U . . .
O210 O 0.4473(5) 0.9361(3) 0.5540(3) 0.172(4) Uani 1 1 d D U . . .
N201 N 0.1682(4) 0.9921(2) 0.3493(3) 0.081(2) Uani 1 1 d D U . . .
H201 H 0.170426 0.983317 0.380850 0.097 Uiso 1 1 calc R U . . .
N202 N 0.2463(5) 0.7951(2) 0.2936(3) 0.102(2) Uani 1 1 d D U . . .
H202 H 0.277157 0.794503 0.318811 0.123 Uiso 1 1 calc R U . . .
N203 N 0.5219(3) 0.9335(2) 0.1828(3) 0.089(2) Uani 1 1 d D U . . .
H203 H 0.538395 0.942568 0.211561 0.106 Uiso 1 1 calc R U . . .
N206 N 0.6438(2) 0.95132(19) 0.20300(19) 0.102(2) Uani 1 1 d G U . . .
C248 C 0.7071(3) 0.9625(2) 0.2143(2) 0.104(3) Uani 1 1 d DG U . . .
C247 C 0.7568(2) 0.9579(2) 0.1784(3) 0.119(3) Uani 1 1 d G U . . .
H247 H 0.800080 0.965534 0.186070 0.143 Uiso 1 1 calc R U . . .
C246 C 0.7432(3) 0.9420(2) 0.1312(2) 0.132(3) Uani 1 1 d DG U . . .
C245 C 0.6799(3) 0.9307(2) 0.1200(2) 0.125(3) Uani 1 1 d G U . . .
H245 H 0.670604 0.919876 0.087727 0.150 Uiso 1 1 calc R U . . .
C244 C 0.6302(3) 0.9354(2) 0.1558(2) 0.106(3) Uani 1 1 d G U . . .
N207 N 0.3150(3) 0.9305(2) 0.7065(3) 0.077(2) Uani 1 1 d D U . . .
H207 H 0.300155 0.941934 0.679664 0.092 Uiso 1 1 calc R U . . .
N208 N 0.5904(7) 0.7945(3) 0.5979(5) 0.164(3) Uani 1 1 d D U . . .
H208 H 0.551014 0.787760 0.587696 0.197 Uiso 1 1 calc R U . . .
N209 N 0.6668(5) 0.9982(3) 0.5393(3) 0.098(2) Uani 1 1 d D U . . .
H209 H 0.666616 0.989124 0.507971 0.118 Uiso 1 1 calc R U . . .
C201 C 0.3092(5) 0.9064(3) 0.2733(3) 0.0724(14) Uani 1 1 d . U . . .
C202 C 0.2437(4) 0.9105(3) 0.1827(3) 0.0657(15) Uani 1 1 d . U . . .
H20A H 0.218323 0.911442 0.148150 0.079 Uiso 1 1 calc R U . . .
C203 C 0.2550(3) 0.93299(15) 0.27201(19) 0.0702(18) Uani 1 1 d G U . . .
C204 C 0.2205(3) 0.93417(14) 0.22370(17) 0.0661(17) Uani 1 1 d G U . . .
C205 C 0.1687(3) 0.95538(15) 0.21625(16) 0.070(2) Uani 1 1 d G U . . .
H205 H 0.145169 0.956181 0.183238 0.085 Uiso 1 1 calc R U . . .
C206 C 0.1515(3) 0.97541(15) 0.2571(2) 0.077(2) Uani 1 1 d G U . . .
H206 H 0.116128 0.989904 0.252018 0.092 Uiso 1 1 calc R U . . .
C207 C 0.1860(3) 0.97423(14) 0.30541(18) 0.079(2) Uani 1 1 d DG U . . .
C208 C 0.2377(3) 0.95302(15) 0.31286(15) 0.068(2) Uani 1 1 d G U . . .
H20B H 0.261304 0.952219 0.345877 0.082 Uiso 1 1 calc R U . . .
C209 C 0.2788(3) 0.87749(14) 0.2555(2) 0.0728(17) Uani 1 1 d G U . . .
C214 C 0.2804(3) 0.84917(17) 0.28321(19) 0.084(2) Uani 1 1 d G U . . .
H214 H 0.304812 0.847622 0.315767 0.100 Uiso 1 1 calc R U . . .
C213 C 0.2462(4) 0.82311(14) 0.2633(2) 0.091(2) Uani 1 1 d DG U . . .
C212 C 0.2105(3) 0.82538(14) 0.2157(2) 0.095(3) Uani 1 1 d G U . . .
H212 H 0.187142 0.807571 0.202065 0.114 Uiso 1 1 calc R U . . .
C211 C 0.2089(3) 0.85370(17) 0.18795(19) 0.082(2) Uani 1 1 d G U . . .
H211 H 0.184501 0.855249 0.155402 0.098 Uiso 1 1 calc R U . . .
C210 C 0.2431(3) 0.87976(14) 0.2079(2) 0.0702(17) Uani 1 1 d G U . . .
C215 C 0.3544(2) 0.91642(18) 0.22565(15) 0.0687(19) Uani 1 1 d G U . . .
C220 C 0.4220(2) 0.92185(19) 0.22610(16) 0.075(2) Uani 1 1 d G U . . .
H220 H 0.447062 0.920684 0.258409 0.090 Uiso 1 1 calc R U . . .
C219 C 0.4530(2) 0.9290(2) 0.1793(2) 0.081(2) Uani 1 1 d DG U . . .
C218 C 0.4164(2) 0.93070(19) 0.13202(16) 0.078(2) Uani 1 1 d G U . . .
H218 H 0.437580 0.935579 0.100029 0.093 Uiso 1 1 calc R U . . .
C217 C 0.3488(2) 0.92527(18) 0.13157(15) 0.072(2) Uani 1 1 d G U . . .
H217 H 0.323718 0.926432 0.099259 0.086 Uiso 1 1 calc R U . . .
C216 C 0.31775(19) 0.91813(18) 0.17838(19) 0.0676(19) Uani 1 1 d G U . . .
C221 C 0.3441(5) 0.90251(16) 0.3229(4) 0.102(2) Uani 1 1 d D U . . .
C222 C 0.3294(7) 0.8944(3) 0.4164(4) 0.129(4) Uani 1 1 d . U . . .
H22D H 0.288646 0.890956 0.435498 0.193 Uiso 1 1 calc R U . . .
H22E H 0.358724 0.876193 0.421698 0.193 Uiso 1 1 calc R U . . .
H22F H 0.351441 0.913456 0.429870 0.193 Uiso 1 1 calc R U . . .
C223 C 0.1468(6) 1.0235(3) 0.3450(4) 0.088(2) Uani 1 1 d D U . . .
C224 C 0.1317(4) 1.03993(18) 0.39397(17) 0.086(2) Uani 1 1 d G U . . .
C225 C 0.1117(4) 1.07125(17) 0.3969(2) 0.096(3) Uani 1 1 d G U . . .
H225 H 0.113705 1.084437 0.366590 0.115 Uiso 1 1 calc R U . . .
C226 C 0.0889(4) 1.08326(15) 0.4441(3) 0.099(2) Uani 1 1 d DG U . . .
C227 C 0.0861(4) 1.06396(18) 0.4884(2) 0.089(3) Uani 1 1 d G U . . .
H227 H 0.070463 1.072166 0.520697 0.106 Uiso 1 1 calc R U . . .
C228 C 0.1060(4) 1.03265(16) 0.48551(18) 0.079(2) Uani 1 1 d DG U . . .
N204 N 0.1288(3) 1.02063(14) 0.4383(2) 0.077(2) Uani 1 1 d G U . . .
C229 C 0.0752(6) 1.1167(3) 0.4487(4) 0.117(3) Uani 1 1 d D U . . .
C230 C 0.1114(8) 1.1341(3) 0.4981(5) 0.140(4) Uani 1 1 d D U . . .
H23A H 0.099251 1.156524 0.497896 0.210 Uiso 1 1 calc R U . . .
H23B H 0.097570 1.124402 0.531089 0.210 Uiso 1 1 calc R U . . .
H23C H 0.159295 1.132117 0.495262 0.210 Uiso 1 1 calc R U . . .
C231 C -0.0016(6) 1.1180(4) 0.4593(5) 0.140(4) Uani 1 1 d D U . . .
H23D H -0.015450 1.140018 0.462985 0.209 Uiso 1 1 calc R U . . .
H23E H -0.026154 1.108263 0.429585 0.209 Uiso 1 1 calc R U . . .
H23F H -0.010600 1.106489 0.491939 0.209 Uiso 1 1 calc R U . . .
C232 C 0.0822(7) 1.1376(3) 0.3975(5) 0.139(4) Uani 1 1 d D U . . .
H23G H 0.071685 1.159614 0.405820 0.209 Uiso 1 1 calc R U . . .
H23H H 0.127570 1.136322 0.385351 0.209 Uiso 1 1 calc R U . . .
H23I H 0.051683 1.129950 0.369617 0.209 Uiso 1 1 calc R U . . .
C233 C 0.2076(7) 0.7691(3) 0.2908(5) 0.111(3) Uani 1 1 d D U . . .
C234 C 0.2131(4) 0.74669(16) 0.3321(2) 0.104(2) Uani 1 1 d G U . . .
C235 C 0.1649(3) 0.7247(2) 0.3439(3) 0.108(3) Uani 1 1 d G U . . .
H235 H 0.123300 0.725206 0.325614 0.129 Uiso 1 1 calc R U . . .
C236 C 0.1776(3) 0.70190(17) 0.3824(3) 0.101(2) Uani 1 1 d DG U . . .
C237 C 0.2385(4) 0.70113(15) 0.4092(2) 0.099(3) Uani 1 1 d G U . . .
H237 H 0.247134 0.685557 0.435486 0.119 Uiso 1 1 calc R U . . .
C238 C 0.2867(3) 0.72314(17) 0.3974(2) 0.094(2) Uani 1 1 d DG U . . .
N205 N 0.2740(3) 0.74592(15) 0.3589(2) 0.094(2) Uani 1 1 d G U . . .
C239 C 0.1251(6) 0.6759(3) 0.3891(4) 0.121(3) Uani 1 1 d D U . . .
C240 C 0.0609(7) 0.6909(3) 0.4069(6) 0.140(4) Uani 1 1 d D U . . .
H24A H 0.068432 0.700987 0.441451 0.211 Uiso 1 1 calc R U . . .
H24B H 0.046143 0.706766 0.380975 0.211 Uiso 1 1 calc R U . . .
H24C H 0.027002 0.674562 0.409777 0.211 Uiso 1 1 calc R U . . .
C241 C 0.1165(7) 0.6602(3) 0.3365(4) 0.125(4) Uani 1 1 d D U . . .
H24D H 0.100796 0.675602 0.310177 0.188 Uiso 1 1 calc R U . . .
H24E H 0.158844 0.651460 0.325859 0.188 Uiso 1 1 calc R U . . .
H24F H 0.084132 0.643086 0.339041 0.188 Uiso 1 1 calc R U . . .
C242 C 0.1495(7) 0.6533(3) 0.4323(4) 0.128(4) Uani 1 1 d D U . . .
H24G H 0.154334 0.664727 0.465907 0.192 Uiso 1 1 calc R U . . .
H24H H 0.117538 0.636159 0.435991 0.192 Uiso 1 1 calc R U . . .
H24I H 0.192250 0.644533 0.422809 0.192 Uiso 1 1 calc R U . . .
C243 C 0.5658(5) 0.9247(3) 0.1444(4) 0.101(3) Uani 1 1 d D U . . .
C249 C 0.8000(6) 0.9385(4) 0.0934(4) 0.151(3) Uani 1 1 d D U . . .
C250 C 0.8481(7) 0.9171(4) 0.1240(5) 0.174(5) Uani 1 1 d D U . . .
H25A H 0.826343 0.897050 0.131805 0.261 Uiso 1 1 calc R U . . .
H25B H 0.886758 0.913109 0.102641 0.261 Uiso 1 1 calc R U . . .
H25C H 0.862019 0.927393 0.157179 0.261 Uiso 1 1 calc R U . . .
C251 C 0.8345(7) 0.9682(4) 0.0826(6) 0.177(5) Uani 1 1 d D U . . .
H25D H 0.849111 0.977935 0.116061 0.265 Uiso 1 1 calc R U . . .
H25E H 0.872960 0.963834 0.061119 0.265 Uiso 1 1 calc R U . . .
H25F H 0.804538 0.982553 0.063319 0.265 Uiso 1 1 calc R U . . .
C252 C 0.7786(6) 0.9244(4) 0.0414(4) 0.143(4) Uani 1 1 d D U . . .
H25G H 0.755371 0.904474 0.047562 0.214 Uiso 1 1 calc R U . . .
H25H H 0.748989 0.939040 0.022469 0.214 Uiso 1 1 calc R U . . .
H25I H 0.817411 0.920321 0.020270 0.214 Uiso 1 1 calc R U . . .
C254 C 0.1628(3) 0.99028(14) 0.53584(19) 0.088(3) Uani 1 1 d G U . . .
H254 H 0.195092 0.988476 0.509541 0.106 Uiso 1 1 calc R U . . .
C253 C 0.1104(3) 1.01112(15) 0.52865(19) 0.080(2) Uani 1 1 d DG U . . .
C258 C 0.0631(3) 1.01377(17) 0.5671(2) 0.084(2) Uani 1 1 d G U . . .
H258 H 0.027269 1.028013 0.562207 0.101 Uiso 1 1 calc R U . . .
C257 C 0.0683(3) 0.99557(15) 0.61279(19) 0.086(2) Uani 1 1 d G U . . .
H257 H 0.036012 0.997376 0.639082 0.103 Uiso 1 1 calc R U . . .
C256 C 0.1207(3) 0.97473(16) 0.61998(19) 0.079(2) Uani 1 1 d DG U . . .
C255 C 0.1680(3) 0.97208(17) 0.5815(2) 0.086(3) Uani 1 1 d G U . . .
H255 H 0.203835 0.957838 0.586418 0.103 Uiso 1 1 calc R U . . .
C262 C 0.4721(4) 0.7243(3) 0.4766(4) 0.162(3) Uani 1 1 d DG U . . .
C263 C 0.4433(5) 0.7526(2) 0.4607(4) 0.152(3) Uani 1 1 d G U . . .
H263 H 0.465371 0.772012 0.467981 0.182 Uiso 1 1 calc R U . . .
C264 C 0.3823(5) 0.75267(19) 0.4342(4) 0.133(3) Uani 1 1 d G U . . .
H264 H 0.362600 0.772051 0.423303 0.159 Uiso 1 1 calc R U . . .
C259 C 0.3500(3) 0.7243(2) 0.4235(3) 0.115(3) Uani 1 1 d DG U . . .
C260 C 0.3788(5) 0.69599(19) 0.4394(4) 0.137(3) Uani 1 1 d G U . . .
H260 H 0.356733 0.676622 0.432084 0.164 Uiso 1 1 calc R U . . .
C261 C 0.4398(5) 0.6960(2) 0.4659(4) 0.156(3) Uani 1 1 d G U . . .
H261 H 0.459504 0.676582 0.476762 0.188 Uiso 1 1 calc R U . . .
C265 C 0.7104(4) 0.9808(2) 0.2643(2) 0.099(2) Uani 1 1 d DG U . . .
C266 C 0.6668(3) 0.9753(2) 0.3046(2) 0.106(3) Uani 1 1 d G U . . .
H266 H 0.631924 0.960486 0.299638 0.128 Uiso 1 1 calc R U . . .
C267 C 0.6741(3) 0.99142(19) 0.3523(2) 0.103(3) Uani 1 1 d G U . . .
H267 H 0.644311 0.987657 0.379881 0.123 Uiso 1 1 calc R U . . .
C268 C 0.7251(4) 1.01307(19) 0.3596(2) 0.097(2) Uani 1 1 d DG U . . .
C269 C 0.7687(3) 1.01858(18) 0.3192(2) 0.099(3) Uani 1 1 d G U . . .
H269 H 0.803529 1.033373 0.324196 0.119 Uiso 1 1 calc R U . . .
C270 C 0.7613(3) 1.00244(19) 0.27154(19) 0.096(3) Uani 1 1 d G U . . .
H270 H 0.791142 1.006204 0.243952 0.116 Uiso 1 1 calc R U . . .
C271 C 0.5253(5) 0.9129(3) 0.6125(4) 0.0948(16) Uani 1 1 d . U . . .
C272 C 0.5985(5) 0.9150(3) 0.7019(4) 0.0896(17) Uani 1 1 d . U . . .
H272 H 0.624815 0.916516 0.735947 0.108 Uiso 1 1 calc R U . . .
C273 C 0.4839(3) 0.9182(2) 0.66099(19) 0.088(2) Uani 1 1 d G U . . .
C278 C 0.4154(3) 0.9202(2) 0.66093(18) 0.089(3) Uani 1 1 d G U . . .
H278 H 0.390669 0.919047 0.628496 0.106 Uiso 1 1 calc R U . . .
C277 C 0.3833(2) 0.9238(2) 0.7083(2) 0.085(2) Uani 1 1 d DG U . . .
C276 C 0.4195(3) 0.9255(2) 0.75577(19) 0.091(3) Uani 1 1 d G U . . .
H276 H 0.397513 0.927952 0.788161 0.109 Uiso 1 1 calc R U . . .
C275 C 0.4880(3) 0.9235(2) 0.7558(2) 0.094(3) Uani 1 1 d G U . . .
H275 H 0.512745 0.924669 0.788266 0.113 Uiso 1 1 calc R U . . .
C274 C 0.5202(2) 0.9199(2) 0.7084(2) 0.094(2) Uani 1 1 d G U . . .
C279 C 0.5626(4) 0.87807(19) 0.6292(3) 0.098(2) Uani 1 1 d G U . . .
C280 C 0.6007(4) 0.88167(17) 0.6755(3) 0.098(2) Uani 1 1 d G U . . .
C281 C 0.6357(4) 0.8562(2) 0.6965(3) 0.113(3) Uani 1 1 d G U . . .
H281 H 0.661718 0.858629 0.728076 0.136 Uiso 1 1 calc R U . . .
C282 C 0.6328(4) 0.82707(19) 0.6712(4) 0.126(3) Uani 1 1 d G U . . .
H282 H 0.656725 0.809637 0.685490 0.151 Uiso 1 1 calc R U . . .
C283 C 0.5947(5) 0.82346(17) 0.6249(4) 0.133(3) Uani 1 1 d DG U . . .
C284 C 0.5597(4) 0.8490(2) 0.6039(3) 0.114(3) Uani 1 1 d G U . . .
H284 H 0.533677 0.846503 0.572305 0.136 Uiso 1 1 calc R U . . .
C285 C 0.5830(3) 0.93731(16) 0.6138(2) 0.0905(19) Uani 1 1 d G U . . .
C290 C 0.5986(3) 0.95850(18) 0.57417(18) 0.087(2) Uani 1 1 d G U . . .
H290 H 0.575981 0.957533 0.540750 0.104 Uiso 1 1 calc R U . . .
C289 C 0.6473(4) 0.98109(16) 0.5834(2) 0.093(2) Uani 1 1 d DG U . . .
C288 C 0.6803(3) 0.98250(16) 0.6323(2) 0.085(2) Uani 1 1 d G U . . .
H288 H 0.713624 0.997945 0.638591 0.102 Uiso 1 1 calc R U . . .
C287 C 0.6647(3) 0.96132(17) 0.67197(18) 0.078(2) Uani 1 1 d G U . . .
H287 H 0.687329 0.962283 0.705388 0.094 Uiso 1 1 calc R U . . .
C286 C 0.6160(3) 0.93872(15) 0.6627(2) 0.0857(19) Uani 1 1 d G U . . .
C291 C 0.4924(6) 0.9152(3) 0.5550(4) 0.117(2) Uani 1 1 d D U . . .
C292 C 0.5298(11) 0.8941(5) 0.4597(5) 0.211(7) Uani 1 1 d . U . . .
H29A H 0.550977 0.873821 0.452500 0.317 Uiso 1 1 calc R U . . .
H29B H 0.487821 0.895446 0.439574 0.317 Uiso 1 1 calc R U . . .
H29C H 0.558784 0.911334 0.449190 0.317 Uiso 1 1 calc R U . . .
C293 C 0.2689(5) 0.9210(3) 0.7426(3) 0.080(2) Uani 1 1 d D U . . .
C294 C 0.2051(2) 0.93154(19) 0.7294(2) 0.085(2) Uani 1 1 d G U . . .
N210 N 0.1912(2) 0.94760(17) 0.68245(18) 0.085(2) Uani 1 1 d G U . . .
C298 C 0.1279(3) 0.9589(2) 0.6715(2) 0.091(2) Uani 1 1 d DG U . . .
C297 C 0.0784(2) 0.9541(2) 0.7076(2) 0.104(3) Uani 1 1 d G U . . .
H297 H 0.035143 0.961839 0.700107 0.125 Uiso 1 1 calc R U . . .
C296 C 0.0923(2) 0.9381(2) 0.7545(2) 0.114(3) Uani 1 1 d DG U . . .
C295 C 0.1556(3) 0.9268(2) 0.7655(2) 0.099(3) Uani 1 1 d G U . . .
H295 H 0.165058 0.915792 0.797545 0.118 Uiso 1 1 calc R U . . .
C299 C 0.0354(5) 0.9379(3) 0.7978(4) 0.145(3) Uani 1 1 d D U . . .
C300 C 0.0618(6) 0.9282(4) 0.8515(4) 0.162(5) Uani 1 1 d D U . . .
H30D H 0.097901 0.942291 0.862557 0.244 Uiso 1 1 calc R U . . .
H30E H 0.026431 0.929444 0.877020 0.244 Uiso 1 1 calc R U . . .
H30F H 0.078169 0.906458 0.849941 0.244 Uiso 1 1 calc R U . . .
C301 C -0.0227(5) 0.9176(4) 0.7746(4) 0.154(4) Uani 1 1 d D U . . .
H30G H -0.036316 0.925702 0.739713 0.230 Uiso 1 1 calc R U . . .
H30H H -0.008217 0.895608 0.771269 0.230 Uiso 1 1 calc R U . . .
H30I H -0.059955 0.918594 0.798349 0.230 Uiso 1 1 calc R U . . .
C302 C 0.0077(8) 0.9731(4) 0.8049(6) 0.178(5) Uani 1 1 d D U . . .
H30J H -0.010304 0.980780 0.770839 0.267 Uiso 1 1 calc R U . . .
H30K H -0.027169 0.973010 0.830879 0.267 Uiso 1 1 calc R U . . .
H30L H 0.043659 0.986961 0.817173 0.267 Uiso 1 1 calc R U . . .
C303 C 0.6449(9) 0.7759(5) 0.5863(8) 0.190(4) Uani 1 1 d D U . . .
C308 C 0.5373(4) 0.7236(3) 0.5038(4) 0.181(3) Uani 1 1 d DG U . . .
C307 C 0.5698(6) 0.6951(2) 0.5120(5) 0.197(4) Uani 1 1 d G U . . .
H307 H 0.551911 0.676205 0.497080 0.236 Uiso 1 1 calc R U . . .
C306 C 0.6284(6) 0.6941(2) 0.5419(5) 0.211(4) Uani 1 1 d DG U . . .
C305 C 0.6545(5) 0.7217(3) 0.5636(5) 0.212(4) Uani 1 1 d G U . . .
H305 H 0.694590 0.720994 0.584066 0.255 Uiso 1 1 calc R U . . .
C304 C 0.6220(6) 0.7502(2) 0.5555(5) 0.197(4) Uani 1 1 d G U . . .
N211 N 0.5634(6) 0.7512(2) 0.5256(5) 0.190(4) Uani 1 1 d G U . . .
C309 C 0.6623(8) 0.6589(3) 0.5596(7) 0.231(4) Uani 1 1 d D U . . .
C310 C 0.6536(11) 0.6566(5) 0.6260(8) 0.261(7) Uani 1 1 d D U . . .
H31D H 0.674992 0.674879 0.643045 0.392 Uiso 1 1 calc R U . . .
H31E H 0.606538 0.656581 0.633939 0.392 Uiso 1 1 calc R U . . .
H31F H 0.674130 0.637187 0.639429 0.392 Uiso 1 1 calc R U . . .
C311 C 0.6273(10) 0.6287(4) 0.5263(9) 0.247(7) Uani 1 1 d D U . . .
H31G H 0.634071 0.631379 0.488361 0.370 Uiso 1 1 calc R U . . .
H31H H 0.647487 0.608836 0.538303 0.370 Uiso 1 1 calc R U . . .
H31I H 0.579895 0.628229 0.532813 0.370 Uiso 1 1 calc R U . . .
C312 C 0.7441(9) 0.6636(5) 0.5463(8) 0.239(6) Uani 1 1 d D U . . .
H31J H 0.762043 0.681431 0.566672 0.359 Uiso 1 1 calc R U . . .
H31K H 0.768291 0.644334 0.556176 0.359 Uiso 1 1 calc R U . . .
H31L H 0.748694 0.667620 0.508426 0.359 Uiso 1 1 calc R U . . .
C313 C 0.6860(7) 1.0288(4) 0.5443(4) 0.104(3) Uani 1 1 d D U . . .
C314 C 0.7018(4) 1.04327(18) 0.49464(17) 0.102(2) Uani 1 1 d G U . . .
N212 N 0.7006(3) 1.02467(15) 0.4494(2) 0.089(2) Uani 1 1 d G U . . .
C318 C 0.7217(4) 1.03703(17) 0.40184(18) 0.093(2) Uani 1 1 d DG U . . .
C317 C 0.7440(4) 1.06800(17) 0.3996(2) 0.094(3) Uani 1 1 d G U . . .
H317 H 0.758463 1.076452 0.367148 0.113 Uiso 1 1 calc R U . . .
C316 C 0.7452(4) 1.08661(15) 0.4449(3) 0.110(3) Uani 1 1 d DG U . . .
C315 C 0.7241(4) 1.07424(18) 0.4924(2) 0.110(3) Uani 1 1 d G U . . .
H315 H 0.724843 1.086960 0.523368 0.131 Uiso 1 1 calc R U . . .
C319 C 0.7687(6) 1.1210(3) 0.4425(4) 0.127(3) Uani 1 1 d D U . . .
C320 C 0.7127(8) 1.1390(4) 0.4169(6) 0.170(4) Uani 1 1 d D U . . .
H32D H 0.698960 1.128619 0.383698 0.255 Uiso 1 1 calc R U . . .
H32E H 0.675509 1.139538 0.440734 0.255 Uiso 1 1 calc R U . . .
H32F H 0.727032 1.160578 0.409459 0.255 Uiso 1 1 calc R U . . .
C321 C 0.8274(7) 1.1200(3) 0.4073(5) 0.149(4) Uani 1 1 d D U . . .
H32G H 0.813773 1.111497 0.372573 0.224 Uiso 1 1 calc R U . . .
H32H H 0.844891 1.141329 0.403035 0.224 Uiso 1 1 calc R U . . .
H32I H 0.861620 1.106394 0.423345 0.224 Uiso 1 1 calc R U . . .
C322 C 0.7945(8) 1.1338(4) 0.4927(4) 0.153(5) Uani 1 1 d D U . . .
H32J H 0.830707 1.120530 0.506227 0.230 Uiso 1 1 calc R U . . .
H32K H 0.810709 1.155308 0.487041 0.230 Uiso 1 1 calc R U . . .
H32L H 0.759186 1.134267 0.518316 0.230 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C23 1.301(12) . ?
O2 C33 1.265(12) . ?
O3 C43 1.428(18) . ?
O4 C21 1.419(14) . ?
O4 C22 1.342(13) . ?
O5 C21 1.068(12) . ?
O6 C93 1.130(11) . ?
O7 C103 1.213(10) . ?
O8 C113 1.229(15) . ?
O9 C91 1.121(12) . ?
O9 C92 1.487(16) . ?
O10 C91 1.398(11) . ?
N1 H1 0.8800 . ?
N1 C7 1.439(8) . ?
N1 C23 1.342(9) . ?
N2 H2 0.8800 . ?
N2 C13 1.388(9) . ?
N2 C33 1.358(10) . ?
N3 H3 0.8800 . ?
N3 C19 1.395(10) . ?
N3 C43 1.368(13) . ?
N7 H7 0.8800 . ?
N7 C77 1.418(8) . ?
N7 C93 1.360(10) . ?
N8 H8 0.8800 . ?
N8 C83 1.392(8) . ?
N8 C103 1.385(9) . ?
N9 H9 0.8800 . ?
N9 C89 1.397(9) . ?
N9 C113 1.328(11) . ?
C1 C3 1.571(9) . ?
C1 C9 1.489(11) . ?
C1 C15 1.492(13) . ?
C1 C21 1.423(14) . ?
C2 H2A 1.0000 . ?
C2 C4 1.398(10) . ?
C2 C10 1.557(11) . ?
C2 C16 1.570(12) . ?
C3 C8 1.3900 . ?
C3 C4 1.3900 . ?
C8 H8A 0.9500 . ?
C8 C7 1.3900 . ?
C7 C6 1.3900 . ?
C6 H6 0.9500 . ?
C6 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C4 1.3900 . ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C10 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C16 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C20 H20 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.375(12) . ?
C24 N4 1.3900 . ?
C24 C25 1.3900 . ?
N4 C28 1.3900 . ?
C28 C27 1.3900 . ?
C28 C53 1.481(5) . ?
C27 H27 0.9500 . ?
C27 C26 1.3900 . ?
C26 C25 1.3900 . ?
C26 C29 1.546(9) . ?
C25 H25 0.9500 . ?
C29 C30 1.500(13) . ?
C29 C31 1.548(13) . ?
C29 C32 1.502(13) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.481(12) . ?
C34 N5 1.3900 . ?
C34 C35 1.3900 . ?
N5 C38 1.3900 . ?
C38 C37 1.3900 . ?
C38 C59 1.452(5) . ?
C37 H37 0.9500 . ?
C37 C36 1.3900 . ?
C36 C35 1.3900 . ?
C36 C39 1.447(13) . ?
C35 H35 0.9500 . ?
C39 C40 1.617(12) . ?
C39 C41 1.647(12) . ?
C39 C42 1.643(14) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.444(17) . ?
C48 N6 1.3900 . ?
C48 C47 1.3900 . ?
C48 C65 1.524(9) . ?
N6 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C46 1.3900 . ?
C46 C47 1.3900 . ?
C46 C49 1.549(14) . ?
C47 H47 0.9500 . ?
C49 C50 1.517(13) . ?
C49 C51 1.529(15) . ?
C49 C52 1.511(15) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.3900 . ?
C53 C58 1.3900 . ?
C54 H54 0.9500 . ?
C54 C55 1.3900 . ?
C55 H55 0.9500 . ?
C55 C56 1.3900 . ?
C56 C57 1.3900 . ?
C56 C98 1.504(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.3900 . ?
C58 H58 0.9500 . ?
C59 C64 1.3900 . ?
C59 C60 1.3900 . ?
C64 H64 0.9500 . ?
C64 C63 1.3900 . ?
C63 H63 0.9500 . ?
C63 C62 1.3900 . ?
C62 C61 1.3900 . ?
C62 C108 1.446(5) . ?
C61 H61 0.9500 . ?
C61 C60 1.3900 . ?
C60 H60 0.9500 . ?
C65 C66 1.3900 . ?
C65 C70 1.3900 . ?
C66 H66 0.9500 . ?
C66 C67 1.3900 . ?
C67 H67 0.9500 . ?
C67 C68 1.3900 . ?
C68 C69 1.3900 . ?
C68 C118 1.456(8) . ?
C69 H69 0.9500 . ?
C69 C70 1.3900 . ?
C70 H70 0.9500 . ?
C71 C73 1.606(12) . ?
C71 C79 1.571(9) . ?
C71 C85 1.575(12) . ?
C71 C91 1.383(15) . ?
C72 H72 1.0000 . ?
C72 C74 1.427(10) . ?
C72 C80 1.533(10) . ?
C72 C86 1.545(12) . ?
C73 C74 1.3900 . ?
C73 C78 1.3900 . ?
C74 C75 1.3900 . ?
C75 H75 0.9500 . ?
C75 C76 1.3900 . ?
C76 H76 0.9500 . ?
C76 C77 1.3900 . ?
C77 C78 1.3900 . ?
C78 H78 0.9500 . ?
C79 C84 1.3900 . ?
C79 C80 1.3900 . ?
C84 H84 0.9500 . ?
C84 C83 1.3900 . ?
C83 C82 1.3900 . ?
C82 H82 0.9500 . ?
C82 C81 1.3900 . ?
C81 H81 0.9500 . ?
C81 C80 1.3900 . ?
C85 C90 1.3900 . ?
C85 C86 1.3900 . ?
C90 H90 0.9500 . ?
C90 C89 1.3900 . ?
C89 C88 1.3900 . ?
C88 H88 0.9500 . ?
C88 C87 1.3900 . ?
C87 H87 0.9500 . ?
C87 C86 1.3900 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.419(11) . ?
C94 C95 1.3900 . ?
C94 N10 1.3900 . ?
C95 H95 0.9500 . ?
C95 C96 1.3900 . ?
C96 C97 1.3900 . ?
C96 C99 1.546(10) . ?
C97 H97 0.9500 . ?
C97 C98 1.3900 . ?
C98 N10 1.3900 . ?
C99 C100 1.514(11) . ?
C99 C101 1.586(12) . ?
C99 C102 1.535(13) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
C103 C104 1.443(10) . ?
C104 N11 1.3900 . ?
C104 C105 1.3900 . ?
N11 C108 1.3900 . ?
C108 C107 1.3900 . ?
C107 H107 0.9500 . ?
C107 C106 1.3900 . ?
C106 C105 1.3900 . ?
C106 C109 1.616(9) . ?
C105 H105 0.9500 . ?
C109 C110 1.598(12) . ?
C109 C111 1.567(12) . ?
C109 C112 1.571(11) . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
C112 H11I 0.9800 . ?
C113 C114 1.472(16) . ?
C114 C115 1.3900 . ?
C114 N12 1.3900 . ?
C115 H115 0.9500 . ?
C115 C116 1.3900 . ?
C116 C117 1.3900 . ?
C116 C119 1.580(11) . ?
C117 H117 0.9500 . ?
C117 C118 1.3900 . ?
C118 N12 1.3900 . ?
C119 C120 1.563(13) . ?
C119 C121 1.521(13) . ?
C119 C122 1.531(13) . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C122 H12G 0.9800 . ?
C122 H12H 0.9800 . ?
C122 H12I 0.9800 . ?
O201 C223 1.318(11) . ?
O202 C233 1.292(14) . ?
O203 C243 1.230(12) . ?
O204 C221 1.218(11) . ?
O204 C222 1.371(12) . ?
O205 C221 1.167(8) . ?
O206 C293 1.191(10) . ?
O207 C303 1.29(2) . ?
O208 C313 1.180(12) . ?
O209 C291 1.237(13) . ?
O209 C292 1.628(15) . ?
O210 C291 1.272(14) . ?
N201 H201 0.8800 . ?
N201 C207 1.401(8) . ?
N201 C223 1.402(10) . ?
N202 H202 0.8800 . ?
N202 C213 1.411(9) . ?
N202 C233 1.356(11) . ?
N203 H203 0.8800 . ?
N203 C219 1.410(7) . ?
N203 C243 1.387(9) . ?
N206 C248 1.3900 . ?
N206 C244 1.3900 . ?
C248 C247 1.3900 . ?
C248 C265 1.482(5) . ?
C247 H247 0.9500 . ?
C247 C246 1.3900 . ?
C246 C245 1.3900 . ?
C246 C249 1.525(10) . ?
C245 H245 0.9500 . ?
C245 C244 1.3900 . ?
C244 C243 1.404(12) . ?
N207 H207 0.8800 . ?
N207 C277 1.412(8) . ?
N207 C293 1.384(9) . ?
N208 H208 0.8800 . ?
N208 C283 1.405(10) . ?
N208 C303 1.397(13) . ?
N209 H209 0.8800 . ?
N209 C289 1.398(9) . ?
N209 C313 1.359(11) . ?
C201 C203 1.575(11) . ?
C201 C209 1.437(12) . ?
C201 C215 1.592(10) . ?
C201 C221 1.432(13) . ?
C202 H20A 1.0000 . ?
C202 C204 1.527(10) . ?
C202 C210 1.452(11) . ?
C202 C216 1.543(9) . ?
C203 C204 1.3900 . ?
C203 C208 1.3900 . ?
C204 C205 1.3900 . ?
C205 H205 0.9500 . ?
C205 C206 1.3900 . ?
C206 H206 0.9500 . ?
C206 C207 1.3900 . ?
C207 C208 1.3900 . ?
C208 H20B 0.9500 . ?
C209 C214 1.3900 . ?
C209 C210 1.3900 . ?
C214 H214 0.9500 . ?
C214 C213 1.3900 . ?
C213 C212 1.3900 . ?
C212 H212 0.9500 . ?
C212 C211 1.3900 . ?
C211 H211 0.9500 . ?
C211 C210 1.3900 . ?
C215 C220 1.3900 . ?
C215 C216 1.3900 . ?
C220 H220 0.9500 . ?
C220 C219 1.3900 . ?
C219 C218 1.3900 . ?
C218 H218 0.9500 . ?
C218 C217 1.3900 . ?
C217 H217 0.9500 . ?
C217 C216 1.3900 . ?
C222 H22D 0.9800 . ?
C222 H22E 0.9800 . ?
C222 H22F 0.9800 . ?
C223 C224 1.461(12) . ?
C224 C225 1.3900 . ?
C224 N204 1.3900 . ?
C225 H225 0.9500 . ?
C225 C226 1.3900 . ?
C226 C227 1.3900 . ?
C226 C229 1.450(14) . ?
C227 H227 0.9500 . ?
C227 C228 1.3900 . ?
C228 N204 1.3900 . ?
C228 C253 1.423(6) . ?
C229 C230 1.608(14) . ?
C229 C231 1.590(13) . ?
C229 C232 1.578(13) . ?
C230 H23A 0.9800 . ?
C230 H23B 0.9800 . ?
C230 H23C 0.9800 . ?
C231 H23D 0.9800 . ?
C231 H23E 0.9800 . ?
C231 H23F 0.9800 . ?
C232 H23G 0.9800 . ?
C232 H23H 0.9800 . ?
C232 H23I 0.9800 . ?
C233 C234 1.413(13) . ?
C234 C235 1.3900 . ?
C234 N205 1.3900 . ?
C235 H235 0.9500 . ?
C235 C236 1.3900 . ?
C236 C237 1.3900 . ?
C236 C239 1.544(11) . ?
C237 H237 0.9500 . ?
C237 C238 1.3900 . ?
C238 N205 1.3900 . ?
C238 C259 1.426(7) . ?
C239 C240 1.528(12) . ?
C239 C241 1.493(12) . ?
C239 C242 1.525(12) . ?
C240 H24A 0.9800 . ?
C240 H24B 0.9800 . ?
C240 H24C 0.9800 . ?
C241 H24D 0.9800 . ?
C241 H24E 0.9800 . ?
C241 H24F 0.9800 . ?
C242 H24G 0.9800 . ?
C242 H24H 0.9800 . ?
C242 H24I 0.9800 . ?
C249 C250 1.524(13) . ?
C249 C251 1.470(13) . ?
C249 C252 1.496(12) . ?
C250 H25A 0.9800 . ?
C250 H25B 0.9800 . ?
C250 H25C 0.9800 . ?
C251 H25D 0.9800 . ?
C251 H25E 0.9800 . ?
C251 H25F 0.9800 . ?
C252 H25G 0.9800 . ?
C252 H25H 0.9800 . ?
C252 H25I 0.9800 . ?
C254 H254 0.9500 . ?
C254 C253 1.3900 . ?
C254 C255 1.3900 . ?
C253 C258 1.3900 . ?
C258 H258 0.9500 . ?
C258 C257 1.3900 . ?
C257 H257 0.9500 . ?
C257 C256 1.3900 . ?
C256 C255 1.3900 . ?
C256 C298 1.470(5) . ?
C255 H255 0.9500 . ?
C262 C263 1.3900 . ?
C262 C261 1.3900 . ?
C262 C308 1.472(8) . ?
C263 H263 0.9500 . ?
C263 C264 1.3900 . ?
C264 H264 0.9500 . ?
C264 C259 1.3900 . ?
C259 C260 1.3900 . ?
C260 H260 0.9500 . ?
C260 C261 1.3900 . ?
C261 H261 0.9500 . ?
C265 C266 1.3900 . ?
C265 C270 1.3900 . ?
C266 H266 0.9500 . ?
C266 C267 1.3900 . ?
C267 H267 0.9500 . ?
C267 C268 1.3900 . ?
C268 C269 1.3900 . ?
C268 C318 1.477(6) . ?
C269 H269 0.9500 . ?
C269 C270 1.3900 . ?
C270 H270 0.9500 . ?
C271 C273 1.524(10) . ?
C271 C279 1.706(14) . ?
C271 C285 1.562(13) . ?
C271 C291 1.584(16) . ?
C272 H272 1.0000 . ?
C272 C274 1.615(11) . ?
C272 C280 1.564(13) . ?
C272 C286 1.463(12) . ?
C273 C278 1.3900 . ?
C273 C274 1.3900 . ?
C278 H278 0.9500 . ?
C278 C277 1.3900 . ?
C277 C276 1.3900 . ?
C276 H276 0.9500 . ?
C276 C275 1.3900 . ?
C275 H275 0.9500 . ?
C275 C274 1.3900 . ?
C279 C280 1.3900 . ?
C279 C284 1.3900 . ?
C280 C281 1.3900 . ?
C281 H281 0.9500 . ?
C281 C282 1.3900 . ?
C282 H282 0.9500 . ?
C282 C283 1.3900 . ?
C283 C284 1.3900 . ?
C284 H284 0.9500 . ?
C285 C290 1.3900 . ?
C285 C286 1.3900 . ?
C290 H290 0.9500 . ?
C290 C289 1.3900 . ?
C289 C288 1.3900 . ?
C288 H288 0.9500 . ?
C288 C287 1.3900 . ?
C287 H287 0.9500 . ?
C287 C286 1.3900 . ?
C292 H29A 0.9800 . ?
C292 H29B 0.9800 . ?
C292 H29C 0.9800 . ?
C293 C294 1.400(10) . ?
C294 N210 1.3900 . ?
C294 C295 1.3900 . ?
N210 C298 1.3900 . ?
C298 C297 1.3900 . ?
C297 H297 0.9500 . ?
C297 C296 1.3900 . ?
C296 C295 1.3900 . ?
C296 C299 1.612(10) . ?
C295 H295 0.9500 . ?
C299 C300 1.502(12) . ?
C299 C301 1.559(13) . ?
C299 C302 1.606(13) . ?
C300 H30D 0.9800 . ?
C300 H30E 0.9800 . ?
C300 H30F 0.9800 . ?
C301 H30G 0.9800 . ?
C301 H30H 0.9800 . ?
C301 H30I 0.9800 . ?
C302 H30J 0.9800 . ?
C302 H30K 0.9800 . ?
C302 H30L 0.9800 . ?
C303 C304 1.41(2) . ?
C308 C307 1.3900 . ?
C308 N211 1.3900 . ?
C307 H307 0.9500 . ?
C307 C306 1.3900 . ?
C306 C305 1.3900 . ?
C306 C309 1.698(14) . ?
C305 H305 0.9500 . ?
C305 C304 1.3900 . ?
C304 N211 1.3900 . ?
C309 C310 1.697(16) . ?
C309 C311 1.676(16) . ?
C309 C312 1.713(16) . ?
C310 H31D 0.9800 . ?
C310 H31E 0.9800 . ?
C310 H31F 0.9800 . ?
C311 H31G 0.9800 . ?
C311 H31H 0.9800 . ?
C311 H31I 0.9800 . ?
C312 H31J 0.9800 . ?
C312 H31K 0.9800 . ?
C312 H31L 0.9800 . ?
C313 C314 1.442(12) . ?
C314 N212 1.3900 . ?
C314 C315 1.3900 . ?
N212 C318 1.3900 . ?
C318 C317 1.3900 . ?
C317 H317 0.9500 . ?
C317 C316 1.3900 . ?
C316 C315 1.3900 . ?
C316 C319 1.534(11) . ?
C315 H315 0.9500 . ?
C319 C320 1.500(13) . ?
C319 C321 1.507(12) . ?
C319 C322 1.463(12) . ?
C320 H32D 0.9800 . ?
C320 H32E 0.9800 . ?
C320 H32F 0.9800 . ?
C321 H32G 0.9800 . ?
C321 H32H 0.9800 . ?
C321 H32I 0.9800 . ?
C322 H32J 0.9800 . ?
C322 H32K 0.9800 . ?
C322 H32L 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 O4 C21 131.1(11) . . ?
C91 O9 C92 159.5(10) . . ?
C7 N1 H1 115.2 . . ?
C23 N1 H1 115.2 . . ?
C23 N1 C7 129.6(7) . . ?
C13 N2 H2 116.0 . . ?
C33 N2 H2 116.0 . . ?
C33 N2 C13 128.1(8) . . ?
C19 N3 H3 116.3 . . ?
C43 N3 H3 116.3 . . ?
C43 N3 C19 127.3(13) . . ?
C77 N7 H7 115.7 . . ?
C93 N7 H7 115.7 . . ?
C93 N7 C77 128.5(7) . . ?
C83 N8 H8 117.8 . . ?
C103 N8 H8 117.8 . . ?
C103 N8 C83 124.5(7) . . ?
C89 N9 H9 117.9 . . ?
C113 N9 H9 117.9 . . ?
C113 N9 C89 124.2(11) . . ?
C9 C1 C3 103.7(7) . . ?
C9 C1 C15 103.3(7) . . ?
C15 C1 C3 103.0(7) . . ?
C21 C1 C3 108.4(7) . . ?
C21 C1 C9 114.7(8) . . ?
C21 C1 C15 121.9(10) . . ?
C4 C2 H2A 114.7 . . ?
C4 C2 C10 110.1(8) . . ?
C4 C2 C16 104.1(7) . . ?
C10 C2 H2A 114.7 . . ?
C10 C2 C16 96.8(6) . . ?
C16 C2 H2A 114.7 . . ?
C8 C3 C1 127.5(5) . . ?
C8 C3 C4 120.0 . . ?
C4 C3 C1 112.5(5) . . ?
C3 C8 H8A 120.0 . . ?
C7 C8 C3 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C8 C7 N1 115.8(5) . . ?
C6 C7 N1 122.8(5) . . ?
C6 C7 C8 120.0 . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C3 C4 C2 118.1(5) . . ?
C5 C4 C2 121.5(5) . . ?
C5 C4 C3 120.0 . . ?
C10 C9 C1 116.7(5) . . ?
C10 C9 C14 120.0 . . ?
C14 C9 C1 123.3(5) . . ?
C9 C10 C2 112.6(5) . . ?
C11 C10 C2 127.3(5) . . ?
C11 C10 C9 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
N2 C13 C12 118.6(5) . . ?
N2 C13 C14 121.3(5) . . ?
C12 C13 C14 120.0 . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C1 115.2(7) . . ?
C16 C15 C20 120.0 . . ?
C20 C15 C1 124.8(7) . . ?
C15 C16 C2 113.6(6) . . ?
C15 C16 C17 120.0 . . ?
C17 C16 C2 126.1(6) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 N3 123.3(9) . . ?
C18 C19 C20 120.0 . . ?
C20 C19 N3 116.6(9) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 H20 120.0 . . ?
O4 C21 C1 119.4(11) . . ?
O5 C21 O4 110.8(12) . . ?
O5 C21 C1 129.8(15) . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C23 N1 123.0(9) . . ?
O1 C23 C24 118.8(8) . . ?
N1 C23 C24 116.2(8) . . ?
C23 C24 N4 114.0(5) . . ?
C23 C24 C25 124.7(5) . . ?
N4 C24 C25 120.0 . . ?
C28 N4 C24 120.0 . . ?
N4 C28 C27 120.0 . . ?
N4 C28 C53 117.0(4) . . ?
C27 C28 C53 122.9(4) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 C29 120.3(6) . . ?
C25 C26 C29 119.5(6) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C26 C29 C31 108.7(9) . . ?
C30 C29 C26 112.6(9) . . ?
C30 C29 C31 109.9(11) . . ?
C30 C29 C32 113.2(12) . . ?
C32 C29 C26 103.6(8) . . ?
C32 C29 C31 108.6(12) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O2 C33 N2 127.6(10) . . ?
O2 C33 C34 113.7(11) . . ?
N2 C33 C34 118.6(8) . . ?
N5 C34 C33 115.5(6) . . ?
N5 C34 C35 120.0 . . ?
C35 C34 C33 124.5(6) . . ?
C38 N5 C34 120.0 . . ?
N5 C38 C37 120.0 . . ?
N5 C38 C59 117.0(5) . . ?
C37 C38 C59 121.7(5) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C36 C39 118.5(5) . . ?
C35 C36 C37 120.0 . . ?
C35 C36 C39 121.5(5) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C36 C39 C40 117.2(9) . . ?
C36 C39 C41 113.8(9) . . ?
C36 C39 C42 114.1(8) . . ?
C40 C39 C41 102.0(8) . . ?
C40 C39 C42 104.5(9) . . ?
C42 C39 C41 103.7(9) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O3 C43 C44 112.2(12) . . ?
N3 C43 O3 117.8(14) . . ?
N3 C43 C44 121.1(14) . . ?
N6 C48 C47 120.0 . . ?
N6 C48 C65 112.1(8) . . ?
C47 C48 C65 121.6(8) . . ?
C44 N6 C48 120.0 . . ?
N6 C44 C43 112.9(10) . . ?
C45 C44 C43 126.0(10) . . ?
C45 C44 N6 120.0 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C49 111.4(10) . . ?
C47 C46 C45 120.0 . . ?
C47 C46 C49 128.5(10) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 H47 120.0 . . ?
C50 C49 C46 109.7(13) . . ?
C50 C49 C51 106.4(14) . . ?
C51 C49 C46 111.7(13) . . ?
C52 C49 C46 104.0(13) . . ?
C52 C49 C50 109.6(15) . . ?
C52 C49 C51 115.4(15) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C28 119.5(4) . . ?
C54 C53 C58 120.0 . . ?
C58 C53 C28 120.5(4) . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C57 120.0 . . ?
C55 C56 C98 117.8(4) . . ?
C57 C56 C98 121.2(4) . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57 120.0 . . ?
C53 C58 H58 120.0 . . ?
C57 C58 C53 120.0 . . ?
C57 C58 H58 120.0 . . ?
C64 C59 C38 123.1(4) . . ?
C64 C59 C60 120.0 . . ?
C60 C59 C38 116.9(4) . . ?
C59 C64 H64 120.0 . . ?
C63 C64 C59 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C63 H63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C62 C108 120.2(4) . . ?
C61 C62 C63 120.0 . . ?
C61 C62 C108 118.8(4) . . ?
C62 C61 H61 120.0 . . ?
C60 C61 C62 120.0 . . ?
C60 C61 H61 120.0 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60 120.0 . . ?
C66 C65 C48 103.8(9) . . ?
C66 C65 C70 120.0 . . ?
C70 C65 C48 133.6(9) . . ?
C65 C66 H66 120.0 . . ?
C65 C66 C67 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C67 H67 120.0 . . ?
C66 C67 C68 120.0 . . ?
C68 C67 H67 120.0 . . ?
C67 C68 C118 122.9(9) . . ?
C69 C68 C67 120.0 . . ?
C69 C68 C118 117.1(9) . . ?
C68 C69 H69 120.0 . . ?
C68 C69 C70 120.0 . . ?
C70 C69 H69 120.0 . . ?
C65 C70 H70 120.0 . . ?
C69 C70 C65 120.0 . . ?
C69 C70 H70 120.0 . . ?
C79 C71 C73 101.8(7) . . ?
C79 C71 C85 103.4(6) . . ?
C85 C71 C73 100.5(7) . . ?
C91 C71 C73 100.6(6) . . ?
C91 C71 C79 119.3(9) . . ?
C91 C71 C85 126.5(8) . . ?
C74 C72 H72 112.0 . . ?
C74 C72 C80 107.0(8) . . ?
C74 C72 C86 108.1(6) . . ?
C80 C72 H72 112.0 . . ?
C80 C72 C86 105.4(7) . . ?
C86 C72 H72 112.0 . . ?
C74 C73 C71 114.7(5) . . ?
C74 C73 C78 120.0 . . ?
C78 C73 C71 125.1(5) . . ?
C73 C74 C72 114.2(6) . . ?
C73 C74 C75 120.0 . . ?
C75 C74 C72 125.7(6) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 C74 120.0 . . ?
C76 C75 H75 120.0 . . ?
C75 C76 H76 120.0 . . ?
C75 C76 C77 120.0 . . ?
C77 C76 H76 120.0 . . ?
C76 C77 N7 118.9(5) . . ?
C76 C77 C78 120.0 . . ?
C78 C77 N7 121.1(5) . . ?
C73 C78 H78 120.0 . . ?
C77 C78 C73 120.0 . . ?
C77 C78 H78 120.0 . . ?
C84 C79 C71 124.4(5) . . ?
C84 C79 C80 120.0 . . ?
C80 C79 C71 115.2(5) . . ?
C79 C84 H84 120.0 . . ?
C79 C84 C83 120.0 . . ?
C83 C84 H84 120.0 . . ?
C84 C83 N8 118.0(4) . . ?
C82 C83 N8 121.3(5) . . ?
C82 C83 C84 120.0 . . ?
C83 C82 H82 120.0 . . ?
C83 C82 C81 120.0 . . ?
C81 C82 H82 120.0 . . ?
C82 C81 H81 120.0 . . ?
C82 C81 C80 120.0 . . ?
C80 C81 H81 120.0 . . ?
C79 C80 C72 112.8(5) . . ?
C81 C80 C72 126.8(5) . . ?
C81 C80 C79 120.0 . . ?
C90 C85 C71 124.4(6) . . ?
C90 C85 C86 120.0 . . ?
C86 C85 C71 115.5(6) . . ?
C85 C90 H90 120.0 . . ?
C85 C90 C89 120.0 . . ?
C89 C90 H90 120.0 . . ?
C90 C89 N9 116.7(7) . . ?
C88 C89 N9 123.3(7) . . ?
C88 C89 C90 120.0 . . ?
C89 C88 H88 120.0 . . ?
C87 C88 C89 120.0 . . ?
C87 C88 H88 120.0 . . ?
C88 C87 H87 120.0 . . ?
C88 C87 C86 120.0 . . ?
C86 C87 H87 120.0 . . ?
C85 C86 C72 112.3(6) . . ?
C87 C86 C72 127.7(6) . . ?
C87 C86 C85 120.0 . . ?
O9 C91 O10 125.4(10) . . ?
O9 C91 C71 127.8(10) . . ?
C71 C91 O10 106.8(10) . . ?
O9 C92 H92A 109.5 . . ?
O9 C92 H92B 109.5 . . ?
O9 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O6 C93 N7 119.6(11) . . ?
O6 C93 C94 127.2(12) . . ?
N7 C93 C94 112.6(8) . . ?
C95 C94 C93 120.0(7) . . ?
C95 C94 N10 120.0 . . ?
N10 C94 C93 119.9(7) . . ?
C94 C95 H95 120.0 . . ?
C96 C95 C94 120.0 . . ?
C96 C95 H95 120.0 . . ?
C95 C96 C99 116.9(5) . . ?
C97 C96 C95 120.0 . . ?
C97 C96 C99 123.1(5) . . ?
C96 C97 H97 120.0 . . ?
C96 C97 C98 120.0 . . ?
C98 C97 H97 120.0 . . ?
C97 C98 C56 124.3(4) . . ?
C97 C98 N10 120.0 . . ?
N10 C98 C56 115.7(4) . . ?
C98 N10 C94 120.0 . . ?
C96 C99 C101 107.1(8) . . ?
C100 C99 C96 115.8(9) . . ?
C100 C99 C101 101.2(8) . . ?
C100 C99 C102 121.5(11) . . ?
C102 C99 C96 106.6(9) . . ?
C102 C99 C101 102.7(9) . . ?
C99 C100 H10A 109.5 . . ?
C99 C100 H10B 109.5 . . ?
C99 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C99 C101 H10D 109.5 . . ?
C99 C101 H10E 109.5 . . ?
C99 C101 H10F 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C99 C102 H10G 109.5 . . ?
C99 C102 H10H 109.5 . . ?
C99 C102 H10I 109.5 . . ?
H10G C102 H10H 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
O7 C103 N8 122.3(8) . . ?
O7 C103 C104 123.6(7) . . ?
N8 C103 C104 112.4(7) . . ?
N11 C104 C103 118.5(4) . . ?
N11 C104 C105 120.0 . . ?
C105 C104 C103 121.5(4) . . ?
C104 N11 C108 120.0 . . ?
N11 C108 C62 115.7(4) . . ?
C107 C108 C62 123.8(4) . . ?
C107 C108 N11 120.0 . . ?
C108 C107 H107 120.0 . . ?
C106 C107 C108 120.0 . . ?
C106 C107 H107 120.0 . . ?
C107 C106 C109 120.3(5) . . ?
C105 C106 C107 120.0 . . ?
C105 C106 C109 119.5(5) . . ?
C104 C105 H105 120.0 . . ?
C106 C105 C104 120.0 . . ?
C106 C105 H105 120.0 . . ?
C110 C109 C106 106.8(7) . . ?
C111 C109 C106 108.3(7) . . ?
C111 C109 C110 108.6(9) . . ?
C111 C109 C112 109.3(9) . . ?
C112 C109 C106 111.8(7) . . ?
C112 C109 C110 111.9(9) . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C109 C111 H11D 109.5 . . ?
C109 C111 H11E 109.5 . . ?
C109 C111 H11F 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C109 C112 H11G 109.5 . . ?
C109 C112 H11H 109.5 . . ?
C109 C112 H11I 109.5 . . ?
H11G C112 H11H 109.5 . . ?
H11G C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
O8 C113 N9 122.6(13) . . ?
O8 C113 C114 119.6(12) . . ?
N9 C113 C114 115.6(13) . . ?
C115 C114 C113 120.8(9) . . ?
C115 C114 N12 120.0 . . ?
N12 C114 C113 119.2(8) . . ?
C114 C115 H115 120.0 . . ?
C116 C115 C114 120.0 . . ?
C116 C115 H115 120.0 . . ?
C115 C116 C119 120.1(8) . . ?
C117 C116 C115 120.0 . . ?
C117 C116 C119 119.3(8) . . ?
C116 C117 H117 120.0 . . ?
C116 C117 C118 120.0 . . ?
C118 C117 H117 120.0 . . ?
C117 C118 C68 122.6(8) . . ?
N12 C118 C68 116.8(8) . . ?
N12 C118 C117 120.0 . . ?
C118 N12 C114 120.0 . . ?
C120 C119 C116 107.4(10) . . ?
C121 C119 C116 107.8(9) . . ?
C121 C119 C120 109.2(11) . . ?
C121 C119 C122 109.1(11) . . ?
C122 C119 C116 111.8(10) . . ?
C122 C119 C120 111.5(11) . . ?
C119 C120 H12A 109.5 . . ?
C119 C120 H12B 109.5 . . ?
C119 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C119 C121 H12D 109.5 . . ?
C119 C121 H12E 109.5 . . ?
C119 C121 H12F 109.5 . . ?
H12D C121 H12E 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C119 C122 H12G 109.5 . . ?
C119 C122 H12H 109.5 . . ?
C119 C122 H12I 109.5 . . ?
H12G C122 H12H 109.5 . . ?
H12G C122 H12I 109.5 . . ?
H12H C122 H12I 109.5 . . ?
C221 O204 C222 137.7(12) . . ?
C291 O209 C292 140.5(12) . . ?
C207 N201 H201 118.7 . . ?
C207 N201 C223 122.5(7) . . ?
C223 N201 H201 118.7 . . ?
C213 N202 H202 114.2 . . ?
C233 N202 H202 114.2 . . ?
C233 N202 C213 131.7(10) . . ?
C219 N203 H203 117.5 . . ?
C243 N203 H203 117.5 . . ?
C243 N203 C219 125.1(6) . . ?
C248 N206 C244 120.0 . . ?
N206 C248 C265 111.7(4) . . ?
C247 C248 N206 120.0 . . ?
C247 C248 C265 128.1(4) . . ?
C248 C247 H247 120.0 . . ?
C248 C247 C246 120.0 . . ?
C246 C247 H247 120.0 . . ?
C247 C246 C249 116.8(6) . . ?
C245 C246 C247 120.0 . . ?
C245 C246 C249 123.2(6) . . ?
C246 C245 H245 120.0 . . ?
C244 C245 C246 120.0 . . ?
C244 C245 H245 120.0 . . ?
N206 C244 C243 119.6(5) . . ?
C245 C244 N206 120.0 . . ?
C245 C244 C243 120.4(5) . . ?
C277 N207 H207 116.6 . . ?
C293 N207 H207 116.6 . . ?
C293 N207 C277 126.9(7) . . ?
C283 N208 H208 118.0 . . ?
C303 N208 H208 118.0 . . ?
C303 N208 C283 123.9(13) . . ?
C289 N209 H209 119.7 . . ?
C313 N209 H209 119.7 . . ?
C313 N209 C289 120.5(8) . . ?
C203 C201 C215 102.2(6) . . ?
C209 C201 C203 108.1(7) . . ?
C209 C201 C215 104.0(6) . . ?
C221 C201 C203 115.2(6) . . ?
C221 C201 C209 111.9(7) . . ?
C221 C201 C215 114.5(8) . . ?
C204 C202 H20A 114.0 . . ?
C204 C202 C216 103.3(7) . . ?
C210 C202 H20A 114.0 . . ?
C210 C202 C204 106.5(6) . . ?
C210 C202 C216 103.8(6) . . ?
C216 C202 H20A 114.0 . . ?
C204 C203 C201 112.1(4) . . ?
C204 C203 C208 120.0 . . ?
C208 C203 C201 127.8(4) . . ?
C203 C204 C202 114.6(4) . . ?
C205 C204 C202 125.4(4) . . ?
C205 C204 C203 120.0 . . ?
C204 C205 H205 120.0 . . ?
C204 C205 C206 120.0 . . ?
C206 C205 H205 120.0 . . ?
C205 C206 H206 120.0 . . ?
C207 C206 C205 120.0 . . ?
C207 C206 H206 120.0 . . ?
C206 C207 N201 122.8(5) . . ?
C208 C207 N201 117.0(5) . . ?
C208 C207 C206 120.0 . . ?
C203 C208 H20B 120.0 . . ?
C207 C208 C203 120.0 . . ?
C207 C208 H20B 120.0 . . ?
C214 C209 C201 125.1(6) . . ?
C214 C209 C210 120.0 . . ?
C210 C209 C201 114.8(6) . . ?
C209 C214 H214 120.0 . . ?
C209 C214 C213 120.0 . . ?
C213 C214 H214 120.0 . . ?
C214 C213 N202 118.6(6) . . ?
C212 C213 N202 121.4(6) . . ?
C212 C213 C214 120.0 . . ?
C213 C212 H212 120.0 . . ?
C211 C212 C213 120.0 . . ?
C211 C212 H212 120.0 . . ?
C212 C211 H211 120.0 . . ?
C212 C211 C210 120.0 . . ?
C210 C211 H211 120.0 . . ?
C209 C210 C202 115.6(5) . . ?
C211 C210 C202 124.4(5) . . ?
C211 C210 C209 120.0 . . ?
C220 C215 C201 128.8(4) . . ?
C220 C215 C216 120.0 . . ?
C216 C215 C201 111.1(4) . . ?
C215 C220 H220 120.0 . . ?
C219 C220 C215 120.0 . . ?
C219 C220 H220 120.0 . . ?
C220 C219 N203 116.6(4) . . ?
C220 C219 C218 120.0 . . ?
C218 C219 N203 123.4(4) . . ?
C219 C218 H218 120.0 . . ?
C217 C218 C219 120.0 . . ?
C217 C218 H218 120.0 . . ?
C218 C217 H217 120.0 . . ?
C218 C217 C216 120.0 . . ?
C216 C217 H217 120.0 . . ?
C215 C216 C202 115.2(4) . . ?
C217 C216 C202 124.8(4) . . ?
C217 C216 C215 120.0 . . ?
O204 C221 C201 121.0(10) . . ?
O205 C221 O204 104.7(8) . . ?
O205 C221 C201 134.3(10) . . ?
O204 C222 H22D 109.5 . . ?
O204 C222 H22E 109.5 . . ?
O204 C222 H22F 109.5 . . ?
H22D C222 H22E 109.5 . . ?
H22D C222 H22F 109.5 . . ?
H22E C222 H22F 109.5 . . ?
O201 C223 N201 126.4(9) . . ?
O201 C223 C224 113.8(10) . . ?
N201 C223 C224 117.3(7) . . ?
C225 C224 C223 124.7(6) . . ?
C225 C224 N204 120.0 . . ?
N204 C224 C223 114.7(6) . . ?
C224 C225 H225 120.0 . . ?
C224 C225 C226 120.0 . . ?
C226 C225 H225 120.0 . . ?
C225 C226 C229 119.7(6) . . ?
C227 C226 C225 120.0 . . ?
C227 C226 C229 119.9(6) . . ?
C226 C227 H227 120.0 . . ?
C228 C227 C226 120.0 . . ?
C228 C227 H227 120.0 . . ?
C227 C228 N204 120.0 . . ?
C227 C228 C253 125.7(5) . . ?
N204 C228 C253 114.2(5) . . ?
C228 N204 C224 120.0 . . ?
C226 C229 C230 115.3(9) . . ?
C226 C229 C231 103.8(10) . . ?
C226 C229 C232 117.5(9) . . ?
C231 C229 C230 106.2(10) . . ?
C232 C229 C230 109.2(11) . . ?
C232 C229 C231 103.4(10) . . ?
C229 C230 H23A 109.5 . . ?
C229 C230 H23B 109.5 . . ?
C229 C230 H23C 109.5 . . ?
H23A C230 H23B 109.5 . . ?
H23A C230 H23C 109.5 . . ?
H23B C230 H23C 109.5 . . ?
C229 C231 H23D 109.5 . . ?
C229 C231 H23E 109.5 . . ?
C229 C231 H23F 109.5 . . ?
H23D C231 H23E 109.5 . . ?
H23D C231 H23F 109.5 . . ?
H23E C231 H23F 109.5 . . ?
C229 C232 H23G 109.5 . . ?
C229 C232 H23H 109.5 . . ?
C229 C232 H23I 109.5 . . ?
H23G C232 H23H 109.5 . . ?
H23G C232 H23I 109.5 . . ?
H23H C232 H23I 109.5 . . ?
O202 C233 N202 120.3(12) . . ?
O202 C233 C234 115.3(10) . . ?
N202 C233 C234 118.4(11) . . ?
C235 C234 C233 124.6(7) . . ?
C235 C234 N205 120.0 . . ?
N205 C234 C233 115.1(8) . . ?
C234 C235 H235 120.0 . . ?
C236 C235 C234 120.0 . . ?
C236 C235 H235 120.0 . . ?
C235 C236 C237 120.0 . . ?
C235 C236 C239 117.3(7) . . ?
C237 C236 C239 122.3(7) . . ?
C236 C237 H237 120.0 . . ?
C238 C237 C236 120.0 . . ?
C238 C237 H237 120.0 . . ?
C237 C238 N205 120.0 . . ?
C237 C238 C259 123.6(6) . . ?
N205 C238 C259 116.4(6) . . ?
C238 N205 C234 120.0 . . ?
C240 C239 C236 109.4(9) . . ?
C241 C239 C236 106.5(8) . . ?
C241 C239 C240 111.8(11) . . ?
C241 C239 C242 112.6(10) . . ?
C242 C239 C236 108.4(10) . . ?
C242 C239 C240 108.1(10) . . ?
C239 C240 H24A 109.5 . . ?
C239 C240 H24B 109.5 . . ?
C239 C240 H24C 109.5 . . ?
H24A C240 H24B 109.5 . . ?
H24A C240 H24C 109.5 . . ?
H24B C240 H24C 109.5 . . ?
C239 C241 H24D 109.5 . . ?
C239 C241 H24E 109.5 . . ?
C239 C241 H24F 109.5 . . ?
H24D C241 H24E 109.5 . . ?
H24D C241 H24F 109.5 . . ?
H24E C241 H24F 109.5 . . ?
C239 C242 H24G 109.5 . . ?
C239 C242 H24H 109.5 . . ?
C239 C242 H24I 109.5 . . ?
H24G C242 H24H 109.5 . . ?
H24G C242 H24I 109.5 . . ?
H24H C242 H24I 109.5 . . ?
O203 C243 N203 122.2(9) . . ?
O203 C243 C244 125.0(8) . . ?
N203 C243 C244 112.3(7) . . ?
C250 C249 C246 102.9(9) . . ?
C251 C249 C246 114.0(10) . . ?
C251 C249 C250 107.6(12) . . ?
C251 C249 C252 107.8(11) . . ?
C252 C249 C246 112.6(9) . . ?
C252 C249 C250 111.8(11) . . ?
C249 C250 H25A 109.5 . . ?
C249 C250 H25B 109.5 . . ?
C249 C250 H25C 109.5 . . ?
H25A C250 H25B 109.5 . . ?
H25A C250 H25C 109.5 . . ?
H25B C250 H25C 109.5 . . ?
C249 C251 H25D 109.5 . . ?
C249 C251 H25E 109.5 . . ?
C249 C251 H25F 109.5 . . ?
H25D C251 H25E 109.5 . . ?
H25D C251 H25F 109.5 . . ?
H25E C251 H25F 109.5 . . ?
C249 C252 H25G 109.5 . . ?
C249 C252 H25H 109.5 . . ?
C249 C252 H25I 109.5 . . ?
H25G C252 H25H 109.5 . . ?
H25G C252 H25I 109.5 . . ?
H25H C252 H25I 109.5 . . ?
C253 C254 H254 120.0 . . ?
C253 C254 C255 120.0 . . ?
C255 C254 H254 120.0 . . ?
C254 C253 C228 122.5(4) . . ?
C258 C253 C228 117.2(4) . . ?
C258 C253 C254 120.0 . . ?
C253 C258 H258 120.0 . . ?
C257 C258 C253 120.0 . . ?
C257 C258 H258 120.0 . . ?
C258 C257 H257 120.0 . . ?
C258 C257 C256 120.0 . . ?
C256 C257 H257 120.0 . . ?
C257 C256 C298 117.5(4) . . ?
C255 C256 C257 120.0 . . ?
C255 C256 C298 122.2(4) . . ?
C254 C255 H255 120.0 . . ?
C256 C255 C254 120.0 . . ?
C256 C255 H255 120.0 . . ?
C263 C262 C261 120.0 . . ?
C263 C262 C308 121.0(9) . . ?
C261 C262 C308 118.9(9) . . ?
C262 C263 H263 120.0 . . ?
C264 C263 C262 120.0 . . ?
C264 C263 H263 120.0 . . ?
C263 C264 H264 120.0 . . ?
C263 C264 C259 120.0 . . ?
C259 C264 H264 120.0 . . ?
C264 C259 C238 122.2(8) . . ?
C260 C259 C238 117.8(8) . . ?
C260 C259 C264 120.0 . . ?
C259 C260 H260 120.0 . . ?
C259 C260 C261 120.0 . . ?
C261 C260 H260 120.0 . . ?
C262 C261 H261 120.0 . . ?
C260 C261 C262 120.0 . . ?
C260 C261 H261 120.0 . . ?
C266 C265 C248 121.7(5) . . ?
C266 C265 C270 120.0 . . ?
C270 C265 C248 118.1(4) . . ?
C265 C266 H266 120.0 . . ?
C265 C266 C267 120.0 . . ?
C267 C266 H266 120.0 . . ?
C266 C267 H267 120.0 . . ?
C268 C267 C266 120.0 . . ?
C268 C267 H267 120.0 . . ?
C267 C268 C318 120.0(5) . . ?
C269 C268 C267 120.0 . . ?
C269 C268 C318 117.4(5) . . ?
C268 C269 H269 120.0 . . ?
C268 C269 C270 120.0 . . ?
C270 C269 H269 120.0 . . ?
C265 C270 H270 120.0 . . ?
C269 C270 C265 120.0 . . ?
C269 C270 H270 120.0 . . ?
C273 C271 C279 100.4(7) . . ?
C273 C271 C285 108.2(8) . . ?
C273 C271 C291 120.1(9) . . ?
C285 C271 C279 104.0(8) . . ?
C285 C271 C291 105.9(7) . . ?
C291 C271 C279 117.0(8) . . ?
C274 C272 H272 113.9 . . ?
C280 C272 H272 113.9 . . ?
C280 C272 C274 101.5(7) . . ?
C286 C272 H272 113.9 . . ?
C286 C272 C274 103.9(8) . . ?
C286 C272 C280 108.7(7) . . ?
C278 C273 C271 125.6(6) . . ?
C278 C273 C274 120.0 . . ?
C274 C273 C271 114.4(6) . . ?
C273 C278 H278 120.0 . . ?
C277 C278 C273 120.0 . . ?
C277 C278 H278 120.0 . . ?
C278 C277 N207 118.7(5) . . ?
C278 C277 C276 120.0 . . ?
C276 C277 N207 120.7(5) . . ?
C277 C276 H276 120.0 . . ?
C275 C276 C277 120.0 . . ?
C275 C276 H276 120.0 . . ?
C276 C275 H275 120.0 . . ?
C276 C275 C274 120.0 . . ?
C274 C275 H275 120.0 . . ?
C273 C274 C272 113.7(5) . . ?
C275 C274 C272 126.2(5) . . ?
C275 C274 C273 120.0 . . ?
C280 C279 C271 110.2(7) . . ?
C280 C279 C284 120.0 . . ?
C284 C279 C271 129.8(7) . . ?
C279 C280 C272 115.9(7) . . ?
C279 C280 C281 120.0 . . ?
C281 C280 C272 124.0(7) . . ?
C280 C281 H281 120.0 . . ?
C282 C281 C280 120.0 . . ?
C282 C281 H281 120.0 . . ?
C281 C282 H282 120.0 . . ?
C281 C282 C283 120.0 . . ?
C283 C282 H282 120.0 . . ?
C282 C283 N208 122.0(9) . . ?
C282 C283 C284 120.0 . . ?
C284 C283 N208 118.0(9) . . ?
C279 C284 H284 120.0 . . ?
C283 C284 C279 120.0 . . ?
C283 C284 H284 120.0 . . ?
C290 C285 C271 126.8(6) . . ?
C290 C285 C286 120.0 . . ?
C286 C285 C271 112.9(6) . . ?
C285 C290 H290 120.0 . . ?
C289 C290 C285 120.0 . . ?
C289 C290 H290 120.0 . . ?
C290 C289 N209 116.1(6) . . ?
C290 C289 C288 120.0 . . ?
C288 C289 N209 123.2(6) . . ?
C289 C288 H288 120.0 . . ?
C289 C288 C287 120.0 . . ?
C287 C288 H288 120.0 . . ?
C288 C287 H287 120.0 . . ?
C286 C287 C288 120.0 . . ?
C286 C287 H287 120.0 . . ?
C285 C286 C272 116.9(6) . . ?
C287 C286 C272 123.1(6) . . ?
C287 C286 C285 120.0 . . ?
O209 C291 O210 136.0(13) . . ?
O209 C291 C271 113.9(12) . . ?
O210 C291 C271 110.1(10) . . ?
O209 C292 H29A 109.5 . . ?
O209 C292 H29B 109.5 . . ?
O209 C292 H29C 109.5 . . ?
H29A C292 H29B 109.5 . . ?
H29A C292 H29C 109.5 . . ?
H29B C292 H29C 109.5 . . ?
O206 C293 N207 119.4(8) . . ?
O206 C293 C294 127.4(8) . . ?
N207 C293 C294 112.8(7) . . ?
N210 C294 C293 121.4(5) . . ?
N210 C294 C295 120.0 . . ?
C295 C294 C293 118.5(5) . . ?
C294 N210 C298 120.0 . . ?
N210 C298 C256 113.6(4) . . ?
C297 C298 C256 126.4(4) . . ?
C297 C298 N210 120.0 . . ?
C298 C297 H297 120.0 . . ?
C298 C297 C296 120.0 . . ?
C296 C297 H297 120.0 . . ?
C297 C296 C295 120.0 . . ?
C297 C296 C299 116.8(5) . . ?
C295 C296 C299 122.6(5) . . ?
C294 C295 H295 120.0 . . ?
C296 C295 C294 120.0 . . ?
C296 C295 H295 120.0 . . ?
C300 C299 C296 111.9(8) . . ?
C300 C299 C301 115.6(10) . . ?
C300 C299 C302 105.7(10) . . ?
C301 C299 C296 107.2(8) . . ?
C301 C299 C302 107.0(10) . . ?
C302 C299 C296 109.3(8) . . ?
C299 C300 H30D 109.5 . . ?
C299 C300 H30E 109.5 . . ?
C299 C300 H30F 109.5 . . ?
H30D C300 H30E 109.5 . . ?
H30D C300 H30F 109.5 . . ?
H30E C300 H30F 109.5 . . ?
C299 C301 H30G 109.5 . . ?
C299 C301 H30H 109.5 . . ?
C299 C301 H30I 109.5 . . ?
H30G C301 H30H 109.5 . . ?
H30G C301 H30I 109.5 . . ?
H30H C301 H30I 109.5 . . ?
C299 C302 H30J 109.5 . . ?
C299 C302 H30K 109.5 . . ?
C299 C302 H30L 109.5 . . ?
H30J C302 H30K 109.5 . . ?
H30J C302 H30L 109.5 . . ?
H30K C302 H30L 109.5 . . ?
O207 C303 N208 115.0(16) . . ?
O207 C303 C304 119.6(18) . . ?
N208 C303 C304 107.7(14) . . ?
C307 C308 C262 120.1(9) . . ?
C307 C308 N211 120.0 . . ?
N211 C308 C262 119.6(9) . . ?
C308 C307 H307 120.0 . . ?
C308 C307 C306 120.0 . . ?
C306 C307 H307 120.0 . . ?
C307 C306 C309 120.1(10) . . ?
C305 C306 C307 120.0 . . ?
C305 C306 C309 119.2(9) . . ?
C306 C305 H305 120.0 . . ?
C306 C305 C304 120.0 . . ?
C304 C305 H305 120.0 . . ?
C305 C304 C303 116.3(12) . . ?
N211 C304 C303 122.7(11) . . ?
N211 C304 C305 120.0 . . ?
C304 N211 C308 120.0 . . ?
C306 C309 C312 103.4(11) . . ?
C310 C309 C306 104.9(11) . . ?
C310 C309 C312 109.3(13) . . ?
C311 C309 C306 112.1(12) . . ?
C311 C309 C310 113.6(13) . . ?
C311 C309 C312 112.8(12) . . ?
C309 C310 H31D 109.5 . . ?
C309 C310 H31E 109.5 . . ?
C309 C310 H31F 109.5 . . ?
H31D C310 H31E 109.5 . . ?
H31D C310 H31F 109.5 . . ?
H31E C310 H31F 109.5 . . ?
C309 C311 H31G 109.5 . . ?
C309 C311 H31H 109.5 . . ?
C309 C311 H31I 109.5 . . ?
H31G C311 H31H 109.5 . . ?
H31G C311 H31I 109.5 . . ?
H31H C311 H31I 109.5 . . ?
C309 C312 H31J 109.5 . . ?
C309 C312 H31K 109.5 . . ?
C309 C312 H31L 109.5 . . ?
H31J C312 H31K 109.5 . . ?
H31J C312 H31L 109.5 . . ?
H31K C312 H31L 109.5 . . ?
O208 C313 N209 125.0(11) . . ?
O208 C313 C314 121.7(12) . . ?
N209 C313 C314 113.2(9) . . ?
N212 C314 C313 118.5(7) . . ?
N212 C314 C315 120.0 . . ?
C315 C314 C313 121.2(7) . . ?
C314 N212 C318 120.0 . . ?
N212 C318 C268 112.8(5) . . ?
C317 C318 C268 126.7(5) . . ?
C317 C318 N212 120.0 . . ?
C318 C317 H317 120.0 . . ?
C318 C317 C316 120.0 . . ?
C316 C317 H317 120.0 . . ?
C317 C316 C319 120.2(5) . . ?
C315 C316 C317 120.0 . . ?
C315 C316 C319 119.8(5) . . ?
C314 C315 H315 120.0 . . ?
C316 C315 C314 120.0 . . ?
C316 C315 H315 120.0 . . ?
C320 C319 C316 105.5(10) . . ?
C320 C319 C321 111.1(11) . . ?
C321 C319 C316 104.4(9) . . ?
C322 C319 C316 115.0(10) . . ?
C322 C319 C320 115.5(12) . . ?
C322 C319 C321 104.8(10) . . ?
C319 C320 H32D 109.5 . . ?
C319 C320 H32E 109.5 . . ?
C319 C320 H32F 109.5 . . ?
H32D C320 H32E 109.5 . . ?
H32D C320 H32F 109.5 . . ?
H32E C320 H32F 109.5 . . ?
C319 C321 H32G 109.5 . . ?
C319 C321 H32H 109.5 . . ?
C319 C321 H32I 109.5 . . ?
H32G C321 H32H 109.5 . . ?
H32G C321 H32I 109.5 . . ?
H32H C321 H32I 109.5 . . ?
C319 C322 H32J 109.5 . . ?
C319 C322 H32K 109.5 . . ?
C319 C322 H32L 109.5 . . ?
H32J C322 H32K 109.5 . . ?
H32J C322 H32L 109.5 . . ?
H32K C322 H32L 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C23 C24 N4 179.9(9) . . . . ?
O1 C23 C24 C25 13.2(15) . . . . ?
O2 C33 C34 N5 176.4(8) . . . . ?
O2 C33 C34 C35 -3.0(13) . . . . ?
O3 C43 C44 N6 -163.4(12) . . . . ?
O3 C43 C44 C45 5(2) . . . . ?
O6 C93 C94 C95 -11.2(18) . . . . ?
O6 C93 C94 N10 164.8(12) . . . . ?
O7 C103 C104 N11 172.4(9) . . . . ?
O7 C103 C104 C105 -5.4(15) . . . . ?
O8 C113 C114 C115 -12.3(16) . . . . ?
O8 C113 C114 N12 169.4(10) . . . . ?
N1 C7 C6 C5 165.5(8) . . . . ?
N1 C23 C24 N4 -15.6(13) . . . . ?
N1 C23 C24 C25 177.6(7) . . . . ?
N2 C13 C14 C9 178.0(8) . . . . ?
N2 C33 C34 N5 -1.0(12) . . . . ?
N2 C33 C34 C35 179.7(7) . . . . ?
N3 C19 C20 C15 175.4(8) . . . . ?
N3 C43 C44 N6 -17(2) . . . . ?
N3 C43 C44 C45 151.2(13) . . . . ?
N7 C77 C78 C73 178.8(6) . . . . ?
N7 C93 C94 C95 178.1(7) . . . . ?
N7 C93 C94 N10 -5.9(13) . . . . ?
N8 C83 C82 C81 -170.4(8) . . . . ?
N8 C103 C104 N11 6.6(11) . . . . ?
N8 C103 C104 C105 -171.2(6) . . . . ?
N9 C89 C88 C87 179.5(7) . . . . ?
N9 C113 C114 C115 -175.7(9) . . . . ?
N9 C113 C114 N12 6.0(15) . . . . ?
C1 C3 C8 C7 -179.2(8) . . . . ?
C1 C3 C4 C2 6.0(9) . . . . ?
C1 C3 C4 C5 179.3(7) . . . . ?
C1 C9 C10 C2 -5.9(8) . . . . ?
C1 C9 C10 C11 178.2(7) . . . . ?
C1 C9 C14 C13 -178.1(8) . . . . ?
C1 C15 C16 C2 6.5(7) . . . . ?
C1 C15 C16 C17 -179.1(7) . . . . ?
C1 C15 C20 C19 179.0(7) . . . . ?
C2 C10 C11 C12 -175.2(8) . . . . ?
C2 C16 C17 C18 173.6(8) . . . . ?
C3 C1 C9 C10 54.5(8) . . . . ?
C3 C1 C9 C14 -127.3(6) . . . . ?
C3 C1 C15 C16 -56.0(7) . . . . ?
C3 C1 C15 C20 124.9(6) . . . . ?
C3 C1 C21 O4 63.7(8) . . . . ?
C3 C1 C21 O5 -116.3(8) . . . . ?
C3 C8 C7 N1 -166.5(7) . . . . ?
C3 C8 C7 C6 0.0 . . . . ?
C8 C3 C4 C2 -173.3(9) . . . . ?
C8 C3 C4 C5 0.0 . . . . ?
C8 C7 C6 C5 0.0 . . . . ?
C7 N1 C23 O1 -23.5(19) . . . . ?
C7 N1 C23 C24 172.8(10) . . . . ?
C7 C6 C5 C4 0.0 . . . . ?
C6 C5 C4 C2 173.0(9) . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C4 C2 C10 C9 -47.0(9) . . . . ?
C4 C2 C10 C11 128.5(7) . . . . ?
C4 C2 C16 C15 51.1(8) . . . . ?
C4 C2 C16 C17 -122.9(7) . . . . ?
C4 C3 C8 C7 0.0 . . . . ?
C9 C1 C3 C8 123.4(7) . . . . ?
C9 C1 C3 C4 -55.9(8) . . . . ?
C9 C1 C15 C16 51.7(7) . . . . ?
C9 C1 C15 C20 -127.4(6) . . . . ?
C9 C1 C21 O4 -51.5(9) . . . . ?
C9 C1 C21 O5 128.5(9) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C2 C4 C3 45.9(9) . . . . ?
C10 C2 C4 C5 -127.3(6) . . . . ?
C10 C2 C16 C15 -61.7(6) . . . . ?
C10 C2 C16 C17 124.4(6) . . . . ?
C10 C9 C14 C13 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 N2 -178.1(8) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C9 0.0 . . . . ?
C13 N2 C33 O2 -1.4(18) . . . . ?
C13 N2 C33 C34 175.5(8) . . . . ?
C14 C9 C10 C2 175.9(7) . . . . ?
C14 C9 C10 C11 0.0 . . . . ?
C15 C1 C3 C8 -129.3(7) . . . . ?
C15 C1 C3 C4 51.5(8) . . . . ?
C15 C1 C9 C10 -52.7(7) . . . . ?
C15 C1 C9 C14 125.5(6) . . . . ?
C15 C1 C21 O4 -177.2(7) . . . . ?
C15 C1 C21 O5 2.8(8) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C2 C4 C3 -56.9(9) . . . . ?
C16 C2 C4 C5 129.9(6) . . . . ?
C16 C2 C10 C9 60.7(7) . . . . ?
C16 C2 C10 C11 -123.8(6) . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 N3 -175.1(9) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C19 N3 C43 O3 -35(2) . . . . ?
C19 N3 C43 C44 179.8(12) . . . . ?
C20 C15 C16 C2 -174.4(7) . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C21 C1 C3 C8 1.1(12) . . . . ?
C21 C1 C3 C4 -178.1(8) . . . . ?
C21 C1 C9 C10 172.4(7) . . . . ?
C21 C1 C9 C14 -9.4(12) . . . . ?
C21 C1 C15 C16 -177.7(5) . . . . ?
C21 C1 C15 C20 3.3(10) . . . . ?
C22 O4 C21 O5 0.3(9) . . . . ?
C22 O4 C21 C1 -179.7(9) . . . . ?
C23 N1 C7 C8 150.9(10) . . . . ?
C23 N1 C7 C6 -15.2(14) . . . . ?
C23 C24 N4 C28 -167.4(9) . . . . ?
C23 C24 C25 C26 166.0(10) . . . . ?
C24 N4 C28 C27 0.0 . . . . ?
C24 N4 C28 C53 -176.5(8) . . . . ?
N4 C24 C25 C26 0.0 . . . . ?
N4 C28 C27 C26 0.0 . . . . ?
N4 C28 C53 C54 19.0(8) . . . . ?
N4 C28 C53 C58 -160.0(5) . . . . ?
C28 C27 C26 C25 0.0 . . . . ?
C28 C27 C26 C29 175.0(9) . . . . ?
C28 C53 C54 C55 -179.1(8) . . . . ?
C28 C53 C58 C57 179.0(8) . . . . ?
C27 C28 C53 C54 -157.4(5) . . . . ?
C27 C28 C53 C58 23.6(9) . . . . ?
C27 C26 C25 C24 0.0 . . . . ?
C27 C26 C29 C30 -172.8(10) . . . . ?
C27 C26 C29 C31 -50.8(12) . . . . ?
C27 C26 C29 C32 64.5(12) . . . . ?
C25 C24 N4 C28 0.0 . . . . ?
C25 C26 C29 C30 2.2(15) . . . . ?
C25 C26 C29 C31 124.1(10) . . . . ?
C25 C26 C29 C32 -120.5(10) . . . . ?
C29 C26 C25 C24 -175.0(9) . . . . ?
C33 N2 C13 C12 -44.6(12) . . . . ?
C33 N2 C13 C14 137.4(9) . . . . ?
C33 C34 N5 C38 -179.4(8) . . . . ?
C33 C34 C35 C36 179.3(8) . . . . ?
C34 N5 C38 C37 0.0 . . . . ?
C34 N5 C38 C59 -167.4(7) . . . . ?
N5 C34 C35 C36 0.0 . . . . ?
N5 C38 C37 C36 0.0 . . . . ?
N5 C38 C59 C64 39.0(9) . . . . ?
N5 C38 C59 C60 -140.0(5) . . . . ?
C38 C37 C36 C35 0.0 . . . . ?
C38 C37 C36 C39 -178.7(8) . . . . ?
C38 C59 C64 C63 -178.9(9) . . . . ?
C38 C59 C60 C61 179.0(8) . . . . ?
C37 C38 C59 C64 -128.2(6) . . . . ?
C37 C38 C59 C60 52.9(7) . . . . ?
C37 C36 C35 C34 0.0 . . . . ?
C37 C36 C39 C40 174.5(8) . . . . ?
C37 C36 C39 C41 -66.8(9) . . . . ?
C37 C36 C39 C42 52.0(9) . . . . ?
C35 C34 N5 C38 0.0 . . . . ?
C35 C36 C39 C40 -4.2(12) . . . . ?
C35 C36 C39 C41 114.6(8) . . . . ?
C35 C36 C39 C42 -126.7(7) . . . . ?
C39 C36 C35 C34 178.7(8) . . . . ?
C43 N3 C19 C18 -11.0(17) . . . . ?
C43 N3 C19 C20 173.8(13) . . . . ?
C43 C44 C45 C46 -167.2(15) . . . . ?
C48 N6 C44 C43 168.8(14) . . . . ?
C48 N6 C44 C45 0.0 . . . . ?
C48 C65 C66 C67 163.9(8) . . . . ?
C48 C65 C70 C69 -158.2(11) . . . . ?
N6 C48 C47 C46 0.0 . . . . ?
N6 C48 C65 C66 69.6(8) . . . . ?
N6 C48 C65 C70 -129.7(8) . . . . ?
N6 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C44 C45 C46 C49 -177.2(13) . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C45 C46 C49 C50 -66.4(15) . . . . ?
C45 C46 C49 C51 51.4(16) . . . . ?
C45 C46 C49 C52 176.5(12) . . . . ?
C47 C48 N6 C44 0.0 . . . . ?
C47 C48 C65 C66 -138.3(8) . . . . ?
C47 C48 C65 C70 22.4(14) . . . . ?
C47 C46 C49 C50 116.8(15) . . . . ?
C47 C46 C49 C51 -125.5(14) . . . . ?
C47 C46 C49 C52 -0.4(19) . . . . ?
C49 C46 C47 C48 176.6(15) . . . . ?
C53 C28 C27 C26 176.3(8) . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54 C53 C58 C57 0.0 . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C54 C55 C56 C98 168.3(8) . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C55 C56 C98 C97 -139.0(5) . . . . ?
C55 C56 C98 N10 43.7(8) . . . . ?
C56 C57 C58 C53 0.0 . . . . ?
C56 C98 N10 C94 177.4(7) . . . . ?
C57 C56 C98 C97 29.2(8) . . . . ?
C57 C56 C98 N10 -148.1(5) . . . . ?
C58 C53 C54 C55 0.0 . . . . ?
C59 C38 C37 C36 166.8(7) . . . . ?
C59 C64 C63 C62 0.0 . . . . ?
C64 C59 C60 C61 0.0 . . . . ?
C64 C63 C62 C61 0.0 . . . . ?
C64 C63 C62 C108 -168.6(8) . . . . ?
C63 C62 C61 C60 0.0 . . . . ?
C63 C62 C108 N11 -1.0(8) . . . . ?
C63 C62 C108 C107 -173.1(4) . . . . ?
C62 C61 C60 C59 0.0 . . . . ?
C62 C108 C107 C106 171.8(8) . . . . ?
C61 C62 C108 N11 -169.7(5) . . . . ?
C61 C62 C108 C107 18.2(9) . . . . ?
C60 C59 C64 C63 0.0 . . . . ?
C65 C48 N6 C44 152.6(11) . . . . ?
C65 C48 C47 C46 -150.0(11) . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C66 C65 C70 C69 0.0 . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C66 C67 C68 C118 -179.6(9) . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C67 C68 C118 C117 -165.0(5) . . . . ?
C67 C68 C118 N12 24.3(8) . . . . ?
C68 C69 C70 C65 0.0 . . . . ?
C68 C118 N12 C114 171.0(7) . . . . ?
C69 C68 C118 C117 15.4(9) . . . . ?
C69 C68 C118 N12 -155.3(5) . . . . ?
C70 C65 C66 C67 0.0 . . . . ?
C71 C73 C74 C72 2.7(7) . . . . ?
C71 C73 C74 C75 -175.3(7) . . . . ?
C71 C73 C78 C77 174.8(7) . . . . ?
C71 C79 C84 C83 171.9(8) . . . . ?
C71 C79 C80 C72 1.2(8) . . . . ?
C71 C79 C80 C81 -172.6(7) . . . . ?
C71 C85 C90 C89 -176.3(6) . . . . ?
C71 C85 C86 C72 -1.9(6) . . . . ?
C71 C85 C86 C87 176.6(5) . . . . ?
C72 C74 C75 C76 -177.8(7) . . . . ?
C73 C71 C79 C84 136.2(6) . . . . ?
C73 C71 C79 C80 -51.5(8) . . . . ?
C73 C71 C85 C90 -130.7(5) . . . . ?
C73 C71 C85 C86 52.9(5) . . . . ?
C73 C71 C91 O9 -101.1(7) . . . . ?
C73 C71 C91 O10 78.2(6) . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C74 C72 C80 C79 57.2(8) . . . . ?
C74 C72 C80 C81 -129.4(6) . . . . ?
C74 C72 C86 C85 -56.2(7) . . . . ?
C74 C72 C86 C87 125.5(6) . . . . ?
C74 C73 C78 C77 0.0 . . . . ?
C74 C75 C76 C77 0.0 . . . . ?
C75 C76 C77 N7 -178.9(6) . . . . ?
C75 C76 C77 C78 0.0 . . . . ?
C76 C77 C78 C73 0.0 . . . . ?
C77 N7 C93 O6 6.0(19) . . . . ?
C77 N7 C93 C94 177.5(8) . . . . ?
C78 C73 C74 C72 178.1(6) . . . . ?
C78 C73 C74 C75 0.0 . . . . ?
C79 C71 C73 C74 51.1(8) . . . . ?
C79 C71 C73 C78 -124.0(5) . . . . ?
C79 C71 C85 C90 124.4(5) . . . . ?
C79 C71 C85 C86 -52.0(7) . . . . ?
C79 C71 C91 O9 8.9(9) . . . . ?
C79 C71 C91 O10 -171.8(8) . . . . ?
C79 C84 C83 N8 170.7(8) . . . . ?
C79 C84 C83 C82 0.0 . . . . ?
C84 C79 C80 C72 173.9(7) . . . . ?
C84 C79 C80 C81 0.0 . . . . ?
C84 C83 C82 C81 0.0 . . . . ?
C83 N8 C103 O7 9.3(16) . . . . ?
C83 N8 C103 C104 175.3(8) . . . . ?
C83 C82 C81 C80 0.0 . . . . ?
C82 C81 C80 C72 -173.0(8) . . . . ?
C82 C81 C80 C79 0.0 . . . . ?
C80 C72 C74 C73 -58.4(7) . . . . ?
C80 C72 C74 C75 119.5(7) . . . . ?
C80 C72 C86 C85 58.0(6) . . . . ?
C80 C72 C86 C87 -120.3(6) . . . . ?
C80 C79 C84 C83 0.0 . . . . ?
C85 C71 C73 C74 -55.2(6) . . . . ?
C85 C71 C73 C78 129.7(5) . . . . ?
C85 C71 C79 C84 -119.9(7) . . . . ?
C85 C71 C79 C80 52.4(8) . . . . ?
C85 C71 C91 O9 147.2(8) . . . . ?
C85 C71 C91 O10 -33.4(8) . . . . ?
C85 C90 C89 N9 -179.5(7) . . . . ?
C85 C90 C89 C88 0.0 . . . . ?
C90 C85 C86 C72 -178.5(5) . . . . ?
C90 C85 C86 C87 0.0 . . . . ?
C90 C89 C88 C87 0.0 . . . . ?
C89 N9 C113 O8 26(2) . . . . ?
C89 N9 C113 C114 -170.9(8) . . . . ?
C89 C88 C87 C86 0.0 . . . . ?
C88 C87 C86 C72 178.2(6) . . . . ?
C88 C87 C86 C85 0.0 . . . . ?
C86 C72 C74 C73 54.7(8) . . . . ?
C86 C72 C74 C75 -127.4(6) . . . . ?
C86 C72 C80 C79 -57.7(7) . . . . ?
C86 C72 C80 C81 115.6(7) . . . . ?
C86 C85 C90 C89 0.0 . . . . ?
C91 C71 C73 C74 174.3(6) . . . . ?
C91 C71 C73 C78 -0.8(10) . . . . ?
C91 C71 C79 C84 26.8(11) . . . . ?
C91 C71 C79 C80 -160.9(6) . . . . ?
C91 C71 C85 C90 -19.0(10) . . . . ?
C91 C71 C85 C86 164.5(7) . . . . ?
C92 O9 C91 O10 -25(3) . . . . ?
C92 O9 C91 C71 154(3) . . . . ?
C93 N7 C77 C76 -34.8(12) . . . . ?
C93 N7 C77 C78 146.3(9) . . . . ?
C93 C94 C95 C96 176.0(9) . . . . ?
C93 C94 N10 C98 -176.0(9) . . . . ?
C94 C95 C96 C97 0.0 . . . . ?
C94 C95 C96 C99 179.9(8) . . . . ?
C95 C94 N10 C98 0.0 . . . . ?
C95 C96 C97 C98 0.0 . . . . ?
C95 C96 C99 C100 30.9(12) . . . . ?
C95 C96 C99 C101 142.9(7) . . . . ?
C95 C96 C99 C102 -107.8(8) . . . . ?
C96 C97 C98 C56 -177.2(8) . . . . ?
C96 C97 C98 N10 0.0 . . . . ?
C97 C96 C99 C100 -149.2(8) . . . . ?
C97 C96 C99 C101 -37.2(10) . . . . ?
C97 C96 C99 C102 72.2(10) . . . . ?
C97 C98 N10 C94 0.0 . . . . ?
C98 C56 C57 C58 -167.9(8) . . . . ?
N10 C94 C95 C96 0.0 . . . . ?
C99 C96 C97 C98 -179.9(8) . . . . ?
C103 N8 C83 C84 143.9(8) . . . . ?
C103 N8 C83 C82 -45.5(12) . . . . ?
C103 C104 N11 C108 -177.9(8) . . . . ?
C103 C104 C105 C106 177.8(9) . . . . ?
C104 N11 C108 C62 -172.4(7) . . . . ?
C104 N11 C108 C107 0.0 . . . . ?
N11 C104 C105 C106 0.0 . . . . ?
N11 C108 C107 C106 0.0 . . . . ?
C108 C62 C61 C60 168.7(8) . . . . ?
C108 C107 C106 C105 0.0 . . . . ?
C108 C107 C106 C109 174.7(7) . . . . ?
C107 C106 C105 C104 0.0 . . . . ?
C107 C106 C109 C110 70.8(9) . . . . ?
C107 C106 C109 C111 -46.1(10) . . . . ?
C107 C106 C109 C112 -166.5(8) . . . . ?
C105 C104 N11 C108 0.0 . . . . ?
C105 C106 C109 C110 -114.5(8) . . . . ?
C105 C106 C109 C111 128.6(8) . . . . ?
C105 C106 C109 C112 8.2(12) . . . . ?
C109 C106 C105 C104 -174.7(7) . . . . ?
C113 N9 C89 C90 142.2(10) . . . . ?
C113 N9 C89 C88 -37.3(14) . . . . ?
C113 C114 C115 C116 -178.2(9) . . . . ?
C113 C114 N12 C118 178.3(9) . . . . ?
C114 C115 C116 C117 0.0 . . . . ?
C114 C115 C116 C119 171.0(8) . . . . ?
C115 C114 N12 C118 0.0 . . . . ?
C115 C116 C117 C118 0.0 . . . . ?
C115 C116 C119 C120 -58.9(11) . . . . ?
C115 C116 C119 C121 58.6(12) . . . . ?
C115 C116 C119 C122 178.6(8) . . . . ?
C116 C117 C118 C68 -170.4(8) . . . . ?
C116 C117 C118 N12 0.0 . . . . ?
C117 C116 C119 C120 112.1(10) . . . . ?
C117 C116 C119 C121 -130.4(9) . . . . ?
C117 C116 C119 C122 -10.4(12) . . . . ?
C117 C118 N12 C114 0.0 . . . . ?
C118 C68 C69 C70 179.6(8) . . . . ?
N12 C114 C115 C116 0.0 . . . . ?
C119 C116 C117 C118 -171.0(8) . . . . ?
O201 C223 C224 C225 15.0(13) . . . . ?
O201 C223 C224 N204 -174.3(7) . . . . ?
O202 C233 C234 C235 6.0(16) . . . . ?
O202 C233 C234 N205 -179.4(10) . . . . ?
O206 C293 C294 N210 177.2(10) . . . . ?
O206 C293 C294 C295 -0.3(16) . . . . ?
O207 C303 C304 C305 -11(2) . . . . ?
O207 C303 C304 N211 157.3(14) . . . . ?
O208 C313 C314 N212 172.1(11) . . . . ?
O208 C313 C314 C315 -1.6(17) . . . . ?
N201 C207 C208 C203 175.6(7) . . . . ?
N201 C223 C224 C225 178.2(7) . . . . ?
N201 C223 C224 N204 -11.1(13) . . . . ?
N202 C213 C212 C211 177.1(8) . . . . ?
N202 C233 C234 C235 158.9(9) . . . . ?
N202 C233 C234 N205 -26.4(15) . . . . ?
N203 C219 C218 C217 178.5(8) . . . . ?
N206 C248 C247 C246 0.0 . . . . ?
N206 C248 C265 C266 26.8(9) . . . . ?
N206 C248 C265 C270 -157.4(6) . . . . ?
N206 C244 C243 O203 -169.5(11) . . . . ?
N206 C244 C243 N203 3.4(14) . . . . ?
C248 N206 C244 C245 0.0 . . . . ?
C248 N206 C244 C243 -178.9(11) . . . . ?
C248 C247 C246 C245 0.0 . . . . ?
C248 C247 C246 C249 178.6(9) . . . . ?
C248 C265 C266 C267 175.7(9) . . . . ?
C248 C265 C270 C269 -175.9(9) . . . . ?
C247 C248 C265 C266 -157.9(5) . . . . ?
C247 C248 C265 C270 17.9(11) . . . . ?
C247 C246 C245 C244 0.0 . . . . ?
C247 C246 C249 C250 65.9(12) . . . . ?
C247 C246 C249 C251 -50.3(13) . . . . ?
C247 C246 C249 C252 -173.5(10) . . . . ?
C246 C245 C244 N206 0.0 . . . . ?
C246 C245 C244 C243 178.9(11) . . . . ?
C245 C246 C249 C250 -115.5(10) . . . . ?
C245 C246 C249 C251 128.3(11) . . . . ?
C245 C246 C249 C252 5.1(15) . . . . ?
C245 C244 C243 O203 11.6(18) . . . . ?
C245 C244 C243 N203 -175.4(7) . . . . ?
C244 N206 C248 C247 0.0 . . . . ?
C244 N206 C248 C265 175.7(9) . . . . ?
N207 C277 C276 C275 -170.3(8) . . . . ?
N207 C293 C294 N210 4.9(12) . . . . ?
N207 C293 C294 C295 -172.6(7) . . . . ?
N208 C283 C284 C279 -179.8(10) . . . . ?
N208 C303 C304 C305 -145.2(14) . . . . ?
N208 C303 C304 N211 23(2) . . . . ?
N209 C289 C288 C287 -170.0(8) . . . . ?
N209 C313 C314 N212 -4.5(14) . . . . ?
N209 C313 C314 C315 -178.2(8) . . . . ?
C201 C203 C204 C202 -1.7(7) . . . . ?
C201 C203 C204 C205 177.3(7) . . . . ?
C201 C203 C208 C207 -176.8(8) . . . . ?
C201 C209 C214 C213 176.7(8) . . . . ?
C201 C209 C210 C202 1.9(7) . . . . ?
C201 C209 C210 C211 -177.0(7) . . . . ?
C201 C215 C220 C219 176.8(8) . . . . ?
C201 C215 C216 C202 0.7(8) . . . . ?
C201 C215 C216 C217 -177.3(7) . . . . ?
C202 C204 C205 C206 178.9(7) . . . . ?
C203 C201 C209 C214 -125.8(6) . . . . ?
C203 C201 C209 C210 51.0(7) . . . . ?
C203 C201 C215 C220 125.1(6) . . . . ?
C203 C201 C215 C216 -57.9(7) . . . . ?
C203 C201 C221 O204 54.7(9) . . . . ?
C203 C201 C221 O205 -125.3(9) . . . . ?
C203 C204 C205 C206 0.0 . . . . ?
C204 C202 C210 C209 -54.4(7) . . . . ?
C204 C202 C210 C211 124.4(6) . . . . ?
C204 C202 C216 C215 56.9(7) . . . . ?
C204 C202 C216 C217 -125.2(5) . . . . ?
C204 C203 C208 C207 0.0 . . . . ?
C204 C205 C206 C207 0.0 . . . . ?
C205 C206 C207 N201 -175.3(8) . . . . ?
C205 C206 C207 C208 0.0 . . . . ?
C206 C207 C208 C203 0.0 . . . . ?
C207 N201 C223 O201 -17.3(17) . . . . ?
C207 N201 C223 C224 -178.1(9) . . . . ?
C208 C203 C204 C202 -179.0(6) . . . . ?
C208 C203 C204 C205 0.0 . . . . ?
C209 C201 C203 C204 -50.4(7) . . . . ?
C209 C201 C203 C208 126.5(6) . . . . ?
C209 C201 C215 C220 -122.5(7) . . . . ?
C209 C201 C215 C216 54.6(7) . . . . ?
C209 C201 C221 O204 -69.2(8) . . . . ?
C209 C201 C221 O205 110.7(9) . . . . ?
C209 C214 C213 N202 -177.1(8) . . . . ?
C209 C214 C213 C212 0.0 . . . . ?
C214 C209 C210 C202 178.9(7) . . . . ?
C214 C209 C210 C211 0.0 . . . . ?
C214 C213 C212 C211 0.0 . . . . ?
C213 N202 C233 O202 -19(2) . . . . ?
C213 N202 C233 C234 -170.2(9) . . . . ?
C213 C212 C211 C210 0.0 . . . . ?
C212 C211 C210 C202 -178.8(7) . . . . ?
C212 C211 C210 C209 0.0 . . . . ?
C210 C202 C204 C203 52.9(7) . . . . ?
C210 C202 C204 C205 -126.0(6) . . . . ?
C210 C202 C216 C215 -54.2(8) . . . . ?
C210 C202 C216 C217 123.7(6) . . . . ?
C210 C209 C214 C213 0.0 . . . . ?
C215 C201 C203 C204 58.9(7) . . . . ?
C215 C201 C203 C208 -124.1(5) . . . . ?
C215 C201 C209 C214 126.1(5) . . . . ?
C215 C201 C209 C210 -57.1(7) . . . . ?
C215 C201 C221 O204 172.8(8) . . . . ?
C215 C201 C221 O205 -7.3(9) . . . . ?
C215 C220 C219 N203 -178.6(8) . . . . ?
C215 C220 C219 C218 0.0 . . . . ?
C220 C215 C216 C202 178.0(7) . . . . ?
C220 C215 C216 C217 0.0 . . . . ?
C220 C219 C218 C217 0.0 . . . . ?
C219 N203 C243 O203 -13.9(18) . . . . ?
C219 N203 C243 C244 172.9(10) . . . . ?
C219 C218 C217 C216 0.0 . . . . ?
C218 C217 C216 C202 -177.8(8) . . . . ?
C218 C217 C216 C215 0.0 . . . . ?
C216 C202 C204 C203 -56.2(7) . . . . ?
C216 C202 C204 C205 124.9(5) . . . . ?
C216 C202 C210 C209 54.3(7) . . . . ?
C216 C202 C210 C211 -126.9(5) . . . . ?
C216 C215 C220 C219 0.0 . . . . ?
C221 C201 C203 C204 -176.4(6) . . . . ?
C221 C201 C203 C208 0.6(11) . . . . ?
C221 C201 C209 C214 2.0(11) . . . . ?
C221 C201 C209 C210 178.9(6) . . . . ?
C221 C201 C215 C220 -0.1(10) . . . . ?
C221 C201 C215 C216 176.9(5) . . . . ?
C222 O204 C221 O205 3.1(14) . . . . ?
C222 O204 C221 C201 -177.0(14) . . . . ?
C223 N201 C207 C206 -40.3(11) . . . . ?
C223 N201 C207 C208 144.2(8) . . . . ?
C223 C224 C225 C226 170.2(9) . . . . ?
C223 C224 N204 C228 -171.2(8) . . . . ?
C224 C225 C226 C227 0.0 . . . . ?
C224 C225 C226 C229 173.1(8) . . . . ?
C225 C224 N204 C228 0.0 . . . . ?
C225 C226 C227 C228 0.0 . . . . ?
C225 C226 C229 C230 -126.6(8) . . . . ?
C225 C226 C229 C231 117.8(8) . . . . ?
C225 C226 C229 C232 4.4(13) . . . . ?
C226 C227 C228 N204 0.0 . . . . ?
C226 C227 C228 C253 174.9(8) . . . . ?
C227 C226 C229 C230 46.5(12) . . . . ?
C227 C226 C229 C231 -69.1(9) . . . . ?
C227 C226 C229 C232 177.5(9) . . . . ?
C227 C228 N204 C224 0.0 . . . . ?
C227 C228 C253 C254 -138.0(5) . . . . ?
C227 C228 C253 C258 35.6(7) . . . . ?
C228 C253 C258 C257 -173.7(7) . . . . ?
N204 C224 C225 C226 0.0 . . . . ?
N204 C228 C253 C254 37.2(8) . . . . ?
N204 C228 C253 C258 -149.3(4) . . . . ?
C229 C226 C227 C228 -173.1(8) . . . . ?
C233 N202 C213 C214 163.7(12) . . . . ?
C233 N202 C213 C212 -13.4(16) . . . . ?
C233 C234 C235 C236 174.4(10) . . . . ?
C233 C234 N205 C238 -174.9(9) . . . . ?
C234 C235 C236 C237 0.0 . . . . ?
C234 C235 C236 C239 -173.2(8) . . . . ?
C235 C234 N205 C238 0.0 . . . . ?
C235 C236 C237 C238 0.0 . . . . ?
C235 C236 C239 C240 -63.4(10) . . . . ?
C235 C236 C239 C241 57.5(11) . . . . ?
C235 C236 C239 C242 178.9(7) . . . . ?
C236 C237 C238 N205 0.0 . . . . ?
C236 C237 C238 C259 178.9(7) . . . . ?
C237 C236 C239 C240 123.5(9) . . . . ?
C237 C236 C239 C241 -115.5(9) . . . . ?
C237 C236 C239 C242 5.9(11) . . . . ?
C237 C238 N205 C234 0.0 . . . . ?
C237 C238 C259 C264 -144.4(6) . . . . ?
C237 C238 C259 C260 34.2(8) . . . . ?
C238 C259 C260 C261 -178.7(8) . . . . ?
N205 C234 C235 C236 0.0 . . . . ?
N205 C238 C259 C264 34.5(8) . . . . ?
N205 C238 C259 C260 -146.8(5) . . . . ?
C239 C236 C237 C238 172.8(8) . . . . ?
C243 N203 C219 C220 144.5(9) . . . . ?
C243 N203 C219 C218 -34.1(13) . . . . ?
C249 C246 C245 C244 -178.5(10) . . . . ?
C254 C253 C258 C257 0.0 . . . . ?
C253 C228 N204 C224 -175.4(7) . . . . ?
C253 C254 C255 C256 0.0 . . . . ?
C253 C258 C257 C256 0.0 . . . . ?
C258 C257 C256 C255 0.0 . . . . ?
C258 C257 C256 C298 173.0(7) . . . . ?
C257 C256 C255 C254 0.0 . . . . ?
C257 C256 C298 N210 -158.9(5) . . . . ?
C257 C256 C298 C297 22.4(9) . . . . ?
C256 C298 C297 C296 178.6(9) . . . . ?
C255 C254 C253 C228 173.4(7) . . . . ?
C255 C254 C253 C258 0.0 . . . . ?
C255 C256 C298 N210 14.0(8) . . . . ?
C255 C256 C298 C297 -164.7(4) . . . . ?
C262 C263 C264 C259 0.0 . . . . ?
C262 C308 C307 C306 -174.1(11) . . . . ?
C262 C308 N211 C304 174.1(12) . . . . ?
C263 C262 C261 C260 0.0 . . . . ?
C263 C262 C308 C307 -169.9(7) . . . . ?
C263 C262 C308 N211 16.0(12) . . . . ?
C263 C264 C259 C238 178.6(8) . . . . ?
C263 C264 C259 C260 0.0 . . . . ?
C264 C259 C260 C261 0.0 . . . . ?
C259 C238 N205 C234 -179.0(7) . . . . ?
C259 C260 C261 C262 0.0 . . . . ?
C261 C262 C263 C264 0.0 . . . . ?
C261 C262 C308 C307 8.9(11) . . . . ?
C261 C262 C308 N211 -165.2(7) . . . . ?
C265 C248 C247 C246 -175.0(10) . . . . ?
C265 C266 C267 C268 0.0 . . . . ?
C266 C265 C270 C269 0.0 . . . . ?
C266 C267 C268 C269 0.0 . . . . ?
C266 C267 C268 C318 161.1(8) . . . . ?
C267 C268 C269 C270 0.0 . . . . ?
C267 C268 C318 N212 43.9(8) . . . . ?
C267 C268 C318 C317 -143.8(5) . . . . ?
C268 C269 C270 C265 0.0 . . . . ?
C268 C318 C317 C316 -171.8(8) . . . . ?
C269 C268 C318 N212 -154.5(4) . . . . ?
C269 C268 C318 C317 17.7(8) . . . . ?
C270 C265 C266 C267 0.0 . . . . ?
C271 C273 C278 C277 177.2(9) . . . . ?
C271 C273 C274 C272 -1.3(9) . . . . ?
C271 C273 C274 C275 -177.5(8) . . . . ?
C271 C279 C280 C272 2.3(7) . . . . ?
C271 C279 C280 C281 -179.9(7) . . . . ?
C271 C279 C284 C283 179.9(8) . . . . ?
C271 C285 C290 C289 173.3(8) . . . . ?
C271 C285 C286 C272 7.9(8) . . . . ?
C271 C285 C286 C287 -174.2(7) . . . . ?
C272 C280 C281 C282 177.6(8) . . . . ?
C273 C271 C279 C280 -60.7(7) . . . . ?
C273 C271 C279 C284 119.4(7) . . . . ?
C273 C271 C285 C290 -125.4(7) . . . . ?
C273 C271 C285 C286 48.3(9) . . . . ?
C273 C271 C291 O209 -146.2(10) . . . . ?
C273 C271 C291 O210 34.0(10) . . . . ?
C273 C278 C277 N207 170.5(8) . . . . ?
C273 C278 C277 C276 0.0 . . . . ?
C278 C273 C274 C272 176.2(8) . . . . ?
C278 C273 C274 C275 0.0 . . . . ?
C278 C277 C276 C275 0.0 . . . . ?
C277 N207 C293 O206 7.0(17) . . . . ?
C277 N207 C293 C294 -180.0(9) . . . . ?
C277 C276 C275 C274 0.0 . . . . ?
C276 C275 C274 C272 -175.7(9) . . . . ?
C276 C275 C274 C273 0.0 . . . . ?
C274 C272 C280 C279 54.7(8) . . . . ?
C274 C272 C280 C281 -123.0(7) . . . . ?
C274 C272 C286 C285 -57.7(8) . . . . ?
C274 C272 C286 C287 124.3(6) . . . . ?
C274 C273 C278 C277 0.0 . . . . ?
C279 C271 C273 C278 -118.6(7) . . . . ?
C279 C271 C273 C274 58.8(8) . . . . ?
C279 C271 C285 C290 128.5(6) . . . . ?
C279 C271 C285 C286 -57.8(7) . . . . ?
C279 C271 C291 O209 -24.2(8) . . . . ?
C279 C271 C291 O210 155.9(8) . . . . ?
C279 C280 C281 C282 0.0 . . . . ?
C280 C272 C274 C273 -58.1(8) . . . . ?
C280 C272 C274 C275 117.9(7) . . . . ?
C280 C272 C286 C285 49.8(9) . . . . ?
C280 C272 C286 C287 -128.2(7) . . . . ?
C280 C279 C284 C283 0.0 . . . . ?
C280 C281 C282 C283 0.0 . . . . ?
C281 C282 C283 N208 179.8(11) . . . . ?
C281 C282 C283 C284 0.0 . . . . ?
C282 C283 C284 C279 0.0 . . . . ?
C283 N208 C303 O207 48(3) . . . . ?
C283 N208 C303 C304 -175.3(13) . . . . ?
C284 C279 C280 C272 -177.8(7) . . . . ?
C284 C279 C280 C281 0.0 . . . . ?
C285 C271 C273 C278 132.8(7) . . . . ?
C285 C271 C273 C274 -49.8(10) . . . . ?
C285 C271 C279 C280 51.2(7) . . . . ?
C285 C271 C279 C284 -128.7(7) . . . . ?
C285 C271 C291 O209 91.1(8) . . . . ?
C285 C271 C291 O210 -88.8(8) . . . . ?
C285 C290 C289 N209 170.7(7) . . . . ?
C285 C290 C289 C288 0.0 . . . . ?
C290 C285 C286 C272 -178.0(7) . . . . ?
C290 C285 C286 C287 0.0 . . . . ?
C290 C289 C288 C287 0.0 . . . . ?
C289 N209 C313 O208 6(2) . . . . ?
C289 N209 C313 C314 -177.6(9) . . . . ?
C289 C288 C287 C286 0.0 . . . . ?
C288 C287 C286 C272 177.9(8) . . . . ?
C288 C287 C286 C285 0.0 . . . . ?
C286 C272 C274 C273 54.7(8) . . . . ?
C286 C272 C274 C275 -129.3(7) . . . . ?
C286 C272 C280 C279 -54.5(9) . . . . ?
C286 C272 C280 C281 127.9(7) . . . . ?
C286 C285 C290 C289 0.0 . . . . ?
C291 C271 C273 C278 11.2(13) . . . . ?
C291 C271 C273 C274 -171.4(8) . . . . ?
C291 C271 C279 C280 167.5(6) . . . . ?
C291 C271 C279 C284 -12.4(11) . . . . ?
C291 C271 C285 C290 4.7(11) . . . . ?
C291 C271 C285 C286 178.4(7) . . . . ?
C292 O209 C291 O210 30.4(18) . . . . ?
C292 O209 C291 C271 -149.4(18) . . . . ?
C293 N207 C277 C278 147.3(9) . . . . ?
C293 N207 C277 C276 -42.2(12) . . . . ?
C293 C294 N210 C298 -177.4(9) . . . . ?
C293 C294 C295 C296 177.5(9) . . . . ?
C294 N210 C298 C256 -178.8(8) . . . . ?
C294 N210 C298 C297 0.0 . . . . ?
N210 C294 C295 C296 0.0 . . . . ?
N210 C298 C297 C296 0.0 . . . . ?
C298 C256 C255 C254 -172.7(8) . . . . ?
C298 C297 C296 C295 0.0 . . . . ?
C298 C297 C296 C299 171.4(8) . . . . ?
C297 C296 C295 C294 0.0 . . . . ?
C297 C296 C299 C300 -163.9(10) . . . . ?
C297 C296 C299 C301 68.4(10) . . . . ?
C297 C296 C299 C302 -47.3(11) . . . . ?
C295 C294 N210 C298 0.0 . . . . ?
C295 C296 C299 C300 7.2(14) . . . . ?
C295 C296 C299 C301 -120.4(9) . . . . ?
C295 C296 C299 C302 123.9(9) . . . . ?
C299 C296 C295 C294 -170.9(9) . . . . ?
C303 N208 C283 C282 -47(2) . . . . ?
C303 N208 C283 C284 132.7(17) . . . . ?
C303 C304 N211 C308 -168.3(17) . . . . ?
C308 C262 C263 C264 178.8(10) . . . . ?
C308 C262 C261 C260 -178.8(10) . . . . ?
C308 C307 C306 C305 0.0 . . . . ?
C308 C307 C306 C309 170.9(12) . . . . ?
C307 C308 N211 C304 0.0 . . . . ?
C307 C306 C305 C304 0.0 . . . . ?
C307 C306 C309 C310 -110.9(12) . . . . ?
C307 C306 C309 C311 12.7(16) . . . . ?
C307 C306 C309 C312 134.5(11) . . . . ?
C306 C305 C304 C303 169.0(15) . . . . ?
C306 C305 C304 N211 0.0 . . . . ?
C305 C306 C309 C310 60.1(14) . . . . ?
C305 C306 C309 C311 -176.3(11) . . . . ?
C305 C306 C309 C312 -54.5(14) . . . . ?
C305 C304 N211 C308 0.0 . . . . ?
N211 C308 C307 C306 0.0 . . . . ?
C309 C306 C305 C304 -171.0(12) . . . . ?
C313 N209 C289 C290 147.1(9) . . . . ?
C313 N209 C289 C288 -42.5(13) . . . . ?
C313 C314 N212 C318 -173.8(9) . . . . ?
C313 C314 C315 C316 173.6(9) . . . . ?
C314 N212 C318 C268 172.8(7) . . . . ?
C314 N212 C318 C317 0.0 . . . . ?
N212 C314 C315 C316 0.0 . . . . ?
N212 C318 C317 C316 0.0 . . . . ?
C318 C268 C269 C270 -161.6(8) . . . . ?
C318 C317 C316 C315 0.0 . . . . ?
C318 C317 C316 C319 -179.1(9) . . . . ?
C317 C316 C315 C314 0.0 . . . . ?
C317 C316 C319 C320 76.4(11) . . . . ?
C317 C316 C319 C321 -40.8(11) . . . . ?
C317 C316 C319 C322 -155.1(9) . . . . ?
C315 C314 N212 C318 0.0 . . . . ?
C315 C316 C319 C320 -102.6(9) . . . . ?
C315 C316 C319 C321 140.1(8) . . . . ?
C315 C316 C319 C322 25.8(14) . . . . ?
C319 C316 C315 C314 179.1(9) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 2588 electrons were 
found in a volume of 13790Å³ in 1 void per unit cell. 
This is consistent with the presence of 
6[C4H8O2], 9[C4H8O] per Asymmetric Unit 
which account for 2592 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.901 -0.975 -0.525 13790.1 2588.3 '24 EtOAc,36 THF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in oil'
_olex2_submission_original_sample_id k51_409
_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 1.918
_oxdiff_exptl_absorpt_empirical_full_min 0.535
_vrf_PLAT029_KGAcage2            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.593 Why?  
RESPONSE: 
The crystal readily decayed in the X-ray beam. It was only possible to
collect this ammount of data before the intensties fell to background levels,
meaning many reflections were missed.
;
_vrf_PLAT340_KGAcage2            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01151 Ang.  
RESPONSE: 
A low percentage of only lower angle resolution collected. This results in 
the low bond precision
;
_vrf_PLAT911_KGAcage2            
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.500       2320 Report
RESPONSE: 
The crystal readily decayed in the X-ray beam. It was only possible to
collect this ammount of data before the intensties fell to background levels,
meaning many reflections were missed.
;
_vrf_THETM01_KGAcage2            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: 
Diffraction was only observed out to 1A resolution,so only measured 
reflections out to that limit. 
...
;
