# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_sc3n@c80(och3)2
_database_code_depnum_ccdc_archive 'CCDC 2049232'
loop_
_audit_author_name
_audit_author_address
'Yajing Hu'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2020-12-09 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;
_audit_creation_date             2019-05-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C82 H6 O2, C52 H40 N10, C60 H40 N10, N Sc3, 0.4(C20)'
_chemical_formula_sum            'C202 H86 N21 O2 Sc3'
_chemical_formula_weight         2973.79
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Sc Sc 0.3119 1.5331 '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                   14.4545(3)
_cell_length_b                   17.5373(5)
_cell_length_c                   30.8351(5)
_cell_angle_alpha                96.365(2)
_cell_angle_beta                 101.776(2)
_cell_angle_gamma                96.180(2)
_cell_volume                     7536.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24948
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.5700
_cell_measurement_theta_min      3.1600
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.825
_exptl_absorpt_coefficient_mu    1.671
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3048
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            89653
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.129
_diffrn_reflns_theta_min         2.558
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     16.00  53.00   0.50    2.50    --    0.00  60.00   7.00   74
  2  ω    -47.00 -11.00   0.50    2.50    --    0.00 -60.00-131.00   72
  3  ω     73.00 183.00   0.50    9.00    --   94.60  60.00   7.00  220
  4  ω     43.00 115.00   0.50    9.00    --   94.60 -60.00-131.00  144
  5  ω    -33.00  30.00   0.50    2.50    --    0.00 -82.00-180.00  126
  6  ω    -17.00  77.00   0.50    2.50    --    0.00  38.00-180.00  188
  7  ω    -20.00  69.00   0.50    2.50    --    0.00  57.00-120.00  178
  8  ω    -33.00  24.00   0.50    2.50    --    0.00 -82.00  30.00  114
  9  ω     88.00 133.00   0.50    9.00    --   94.60  61.00  30.00   90
 10  ω    152.00 178.00   0.50    9.00    --   94.60  61.00  30.00   52
 11  ω      5.00 107.00   0.50    9.00    --   94.60 -30.00  60.00  204
 12  ω      7.00 109.00   0.50    9.00    --   94.60 -45.00-180.00  204
 13  ω     75.00 124.00   0.50    9.00    --   94.60 -82.00 -30.00   98
 14  ω     27.00  95.00   0.50    9.00    --   94.60 -82.00-180.00  136
 15  ω      6.00  43.00   0.50    9.00    --   94.60 -61.00 -60.00   74
 16  ω     93.00 118.00   0.50    9.00    --   94.60 -61.00 -60.00   50
 17  ω     81.00 126.00   0.50    9.00    --   94.60 -82.00-120.00   90
 18  ω      6.00 117.00   0.50    9.00    --   94.60 -15.00  60.00  222
 19  ω    141.00 166.00   0.50    9.00    --   94.60  82.00 -30.00   50
 20  ω     87.00 116.00   0.50    9.00    --   94.60  82.00 -30.00   58
 21  ω     54.00 125.00   0.50    9.00    --   94.60 -82.00 150.00  142
 22  ω     27.00 120.00   0.50    9.00    --   94.60 -82.00  60.00  186
 23  ω      7.00  59.00   0.50    9.00    --   94.60 -82.00 -30.00  104
 24  ω     94.00 121.00   0.50    9.00    --   94.60 -82.00 -90.00   54
 25  ω     58.00  91.00   0.50    9.00    --   94.60 -61.00  60.00   66
 26  ω     55.00 104.00   0.50    9.00    --   94.60 -82.00-150.00   98
 27  ω     94.00 121.00   0.50    9.00    --   94.60 -82.00  30.00   54
 28  ω    114.00 181.00   0.50    9.00    --   94.60  82.00-150.00  134
 29  ω      7.00  34.00   0.50    9.00    --   94.60 -61.00  60.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0122485000
_diffrn_orient_matrix_UB_12      -0.0871897000
_diffrn_orient_matrix_UB_13      -0.0171533000
_diffrn_orient_matrix_UB_21      0.0945215000
_diffrn_orient_matrix_UB_22      -0.0074037000
_diffrn_orient_matrix_UB_23      0.0319971000
_diffrn_orient_matrix_UB_31      -0.0546367000
_diffrn_orient_matrix_UB_32      -0.0172786000
_diffrn_orient_matrix_UB_33      0.0365516000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20225
_reflns_number_total             29152
_reflns_odcompleteness_completeness 99.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.086
_refine_diff_density_min         -1.259
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3074
_refine_ls_number_reflns         29152
_refine_ls_number_restraints     2596
_refine_ls_R_factor_all          0.1401
_refine_ls_R_factor_gt           0.1158
_refine_ls_restrained_S_all      1.110
_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)+(0.1969P)²+12.1245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3238
_refine_ls_wR_factor_ref         0.3470
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C81B-O81B = C82B-O82B = C81A-O81A = C82A-O82A = C4B-O82B = C4A-O82A
 1.42 with sigma of 0.02
 O81B-H82E
 2.2 with sigma of 0.02
 C77B-C76B \\sim C76B-C80B \\sim C80B-C79B \\sim C79B-C78B \\sim C78B-C77B
 with sigma of 0.02
 C77B-C80B \\sim C77B-C79B \\sim C76B-C79B \\sim C76B-C78B \\sim C80B-C78B
 with sigma of 0.02
 C66B-C67B \\sim C67B-C47B \\sim C47B-C46B \\sim C46B-C45B \\sim C45B-C66B
 with sigma of 0.02
 C66B-C47B \\sim C66B-C46B \\sim C67B-C46B \\sim C67B-C45B \\sim C47B-C45B
 with sigma of 0.02
 C52B-C53B \\sim C53B-C32B \\sim C32B-C31B \\sim C31B-C30B \\sim C30B-C52B
 with sigma of 0.02
 C52B-C32B \\sim C52B-C31B \\sim C53B-C31B \\sim C53B-C30B \\sim C32B-C30B
 with sigma of 0.02
 C49B-C50B \\sim C50B-C28B \\sim C28B-C27B \\sim C27B-C26B \\sim C26B-C49B
 with sigma of 0.02
 C49B-C28B \\sim C49B-C27B \\sim C50B-C27B \\sim C50B-C26B \\sim C28B-C26B
 with sigma of 0.02
 C69B-C73B \\sim C73B-C72B \\sim C72B-C71B \\sim C71B-C70B \\sim C70B-C69B
 with sigma of 0.02
 C69B-C72B \\sim C69B-C71B \\sim C73B-C71B \\sim C73B-C70B \\sim C72B-C70B
 with sigma of 0.02
 C34B-C35B \\sim C35B-C16B \\sim C16B-C15B \\sim C15B-C14B \\sim C14B-C34B
 with sigma of 0.02
 C34B-C16B \\sim C34B-C15B \\sim C35B-C15B \\sim C35B-C14B \\sim C16B-C14B
 with sigma of 0.02
 C60B-C61B \\sim C61B-C39B \\sim C39B-C38B \\sim C38B-C37B \\sim C37B-C60B
 with sigma of 0.02
 C60B-C39B \\sim C60B-C38B \\sim C61B-C38B \\sim C61B-C37B \\sim C39B-C37B
 with sigma of 0.02
 C55B-C75B \\sim C75B-C58B \\sim C58B-C57B \\sim C57B-C56B \\sim C56B-C55B
 with sigma of 0.02
 C55B-C58B \\sim C55B-C57B \\sim C75B-C57B \\sim C75B-C56B \\sim C58B-C56B
 with sigma of 0.02
 C7B-C22B \\sim C22B-C23B \\sim C23B-C24B \\sim C24B-C8B \\sim C8B-C7B
 with sigma of 0.02
 C7B-C23B \\sim C7B-C24B \\sim C22B-C24B \\sim C22B-C8B \\sim C23B-C8B
 with sigma of 0.02
 C43B-C42B \\sim C42B-C41B \\sim C41B-C63B \\sim C63B-C64B \\sim C64B-C43B
 with sigma of 0.02
 C43B-C41B \\sim C43B-C63B \\sim C42B-C63B \\sim C42B-C64B \\sim C41B-C64B
 with sigma of 0.02
 O82B-C3B \\sim O82B-C5B \\sim O82B-C18B
 with sigma of 0.02
 C1B-C2B \\sim C1B-C6B \\sim C1B-C10B
 with sigma of 0.02
 C2B-C6B \\sim C6B-C10B \\sim C10B-C2B
 with sigma of 0.02
 C2B-C12B \\sim C12B-C11B \\sim C11B-C10B
 with sigma of 0.02
 C2B-C11B \\sim C10B-C12B
 with sigma of 0.02
 C4B-C5B \\sim C4B-C3B \\sim C4B-C18B
 with sigma of 0.02
 C3B-C5B \\sim C5B-C18B \\sim C18B-C3B
 with sigma of 0.02
 C5B-C20B \\sim C20B-C19B \\sim C19B-C18B
 with sigma of 0.02
 C5B-C19B \\sim C20B-C18B
 with sigma of 0.02
 C9B-C8B \\sim C9B-C10B \\sim C9B-C27B
 with sigma of 0.02
 C8B-C10B \\sim C10B-C27B \\sim C27B-C8B
 with sigma of 0.02
 C13B-C12B \\sim C13B-C14B \\sim C13B-C31B
 with sigma of 0.02
 C12B-C14B \\sim C14B-C31B \\sim C31B-C12B
 with sigma of 0.02
 C17B-C16B \\sim C17B-C18B \\sim C17B-C38B
 with sigma of 0.02
 C16B-C18B \\sim C18B-C38B \\sim C38B-C16B
 with sigma of 0.02
 C21B-C20B \\sim C21B-C22B \\sim C21B-C42B
 with sigma of 0.02
 C20B-C22B \\sim C22B-C42B \\sim C42B-C20B
 with sigma of 0.02
 C25B-C24B \\sim C25B-C26B \\sim C25B-C46B
 with sigma of 0.02
 C24B-C26B \\sim C26B-C46B \\sim C46B-C24B
 with sigma of 0.02
 C29B-C28B \\sim C29B-C30B \\sim C29B-C11B
 with sigma of 0.02
 C28B-C30B \\sim C30B-C11B \\sim C11B-C28B
 with sigma of 0.02
 C33B-C32B \\sim C33B-C34B \\sim C33B-C56B
 with sigma of 0.02
 C32B-C34B \\sim C34B-C56B \\sim C56B-C32B
 with sigma of 0.02
 C36B-C35B \\sim C36B-C37B \\sim C36B-C57B
 with sigma of 0.02
 C35B-C37B \\sim C37B-C57B \\sim C57B-C35B
 with sigma of 0.02
 C40B-C39B \\sim C40B-C41B \\sim C40B-C19B
 with sigma of 0.02
 C39B-C41B \\sim C41B-C19B \\sim C19B-C39B
 with sigma of 0.02
 C44B-C43B \\sim C44B-C45B \\sim C44B-C23B
 with sigma of 0.02
 C43B-C45B \\sim C45B-C23B \\sim C23B-C43B
 with sigma of 0.02
 C48B-C47B \\sim C48B-C49B \\sim C48B-C70B
 with sigma of 0.02
 C47B-C49B \\sim C49B-C70B \\sim C70B-C47B
 with sigma of 0.02
 C51B-C50B \\sim C51B-C52B \\sim C51B-C71B
 with sigma of 0.02
 C50B-C52B \\sim C52B-C71B \\sim C71B-C50B
 with sigma of 0.02
 C54B-C53B \\sim C54B-C55B \\sim C54B-C72B
 with sigma of 0.02
 C53B-C55B \\sim C55B-C72B \\sim C72B-C53B
 with sigma of 0.02
 C59B-C58B \\sim C59B-C60B \\sim C59B-C77B
 with sigma of 0.02
 C58B-C60B \\sim C60B-C77B \\sim C77B-C58B
 with sigma of 0.02
 C62B-C61B \\sim C62B-C63B \\sim C62B-C78B
 with sigma of 0.02
 C61B-C63B \\sim C63B-C78B \\sim C78B-C61B
 with sigma of 0.02
 C65B-C64B \\sim C65B-C66B \\sim C65B-C79B
 with sigma of 0.02
 C64B-C66B \\sim C66B-C79B \\sim C79B-C64B
 with sigma of 0.02
 C68B-C67B \\sim C68B-C69B \\sim C68B-C80B
 with sigma of 0.02
 C67B-C69B \\sim C69B-C80B \\sim C80B-C67B
 with sigma of 0.02
 C74B-C73B \\sim C74B-C75B \\sim C74B-C76B
 with sigma of 0.02
 C73B-C75B \\sim C75B-C76B \\sim C76B-C73B
 with sigma of 0.02
 C1B-C2B \\sim C1B-C10B \\sim C1B-C6B \\sim C1B-O81B
 with sigma of 0.02
 C77A-C76A \\sim C76A-C80A \\sim C80A-C79A \\sim C79A-C78A \\sim C78A-C77A
 with sigma of 0.02
 C77A-C80A \\sim C77A-C79A \\sim C76A-C79A \\sim C76A-C78A \\sim C80A-C78A
 with sigma of 0.02
 C66A-C67A \\sim C67A-C47A \\sim C47A-C46A \\sim C46A-C45A \\sim C45A-C66A
 with sigma of 0.02
 C66A-C47A \\sim C66A-C46A \\sim C67A-C46A \\sim C67A-C45A \\sim C47A-C45A
 with sigma of 0.02
 C52A-C53A \\sim C53A-C32A \\sim C32A-C31A \\sim C31A-C30A \\sim C30A-C52A
 with sigma of 0.02
 C52A-C32A \\sim C52A-C31A \\sim C53A-C31A \\sim C53A-C30A \\sim C32A-C30A
 with sigma of 0.02
 C49A-C50A \\sim C50A-C28A \\sim C28A-C27A \\sim C27A-C26A \\sim C26A-C49A
 with sigma of 0.02
 C49A-C28A \\sim C49A-C27A \\sim C50A-C27A \\sim C50A-C26A \\sim C28A-C26A
 with sigma of 0.02
 C69A-C73A \\sim C73A-C72A \\sim C72A-C71A \\sim C71A-C70A \\sim C70A-C69A
 with sigma of 0.02
 C69A-C72A \\sim C69A-C71A \\sim C73A-C71A \\sim C73A-C70A \\sim C72A-C70A
 with sigma of 0.02
 C34A-C35A \\sim C35A-C16A \\sim C16A-C15A \\sim C15A-C14A \\sim C14A-C34A
 with sigma of 0.02
 C34A-C16A \\sim C34A-C15A \\sim C35A-C15A \\sim C35A-C14A \\sim C16A-C14A
 with sigma of 0.02
 C60A-C61A \\sim C61A-C39A \\sim C39A-C38A \\sim C38A-C37A \\sim C37A-C60A
 with sigma of 0.02
 C60A-C39A \\sim C60A-C38A \\sim C61A-C38A \\sim C61A-C37A \\sim C39A-C37A
 with sigma of 0.02
 C55A-C75A \\sim C75A-C58A \\sim C58A-C57A \\sim C57A-C56A \\sim C56A-C55A
 with sigma of 0.02
 C55A-C58A \\sim C55A-C57A \\sim C75A-C57A \\sim C75A-C56A \\sim C58A-C56A
 with sigma of 0.02
 C7A-C22A \\sim C22A-C23A \\sim C23A-C24A \\sim C24A-C8A \\sim C8A-C7A
 with sigma of 0.02
 C7A-C23A \\sim C7A-C24A \\sim C22A-C24A \\sim C22A-C8A \\sim C23A-C8A
 with sigma of 0.02
 C43A-C42A \\sim C42A-C41A \\sim C41A-C63A \\sim C63A-C64A \\sim C64A-C43A
 with sigma of 0.02
 C43A-C41A \\sim C43A-C63A \\sim C42A-C63A \\sim C42A-C64A \\sim C41A-C64A
 with sigma of 0.02
 O82A-C3A \\sim O82A-C5A \\sim O82A-C18A
 with sigma of 0.02
 C5A-C7A \\sim C7A-C1A \\sim C1A-C5A
 with sigma of 0.02
 C2A-C4A \\sim C4A-C15A \\sim C15A-C2A
 with sigma of 0.02
 C1A-C2A \\sim C1A-C6A \\sim C1A-C10A
 with sigma of 0.02
 C2A-C6A \\sim C6A-C10A \\sim C10A-C2A
 with sigma of 0.02
 C2A-C12A \\sim C12A-C11A \\sim C11A-C10A
 with sigma of 0.02
 C2A-C11A \\sim C10A-C12A
 with sigma of 0.02
 C4A-C5A \\sim C4A-C3A \\sim C4A-C18A
 with sigma of 0.02
 C3A-C5A \\sim C5A-C18A \\sim C18A-C3A
 with sigma of 0.02
 C5A-C20A \\sim C20A-C19A \\sim C19A-C18A
 with sigma of 0.02
 C5A-C19A \\sim C20A-C18A
 with sigma of 0.02
 C9A-C8A \\sim C9A-C10A \\sim C9A-C27A
 with sigma of 0.02
 C8A-C10A \\sim C10A-C27A \\sim C27A-C8A
 with sigma of 0.02
 C13A-C12A \\sim C13A-C14A \\sim C13A-C31A
 with sigma of 0.02
 C12A-C14A \\sim C14A-C31A \\sim C31A-C12A
 with sigma of 0.02
 C17A-C16A \\sim C17A-C18A \\sim C17A-C38A
 with sigma of 0.02
 C16A-C18A \\sim C18A-C38A \\sim C38A-C16A
 with sigma of 0.02
 C21A-C20A \\sim C21A-C22A \\sim C21A-C42A
 with sigma of 0.02
 C20A-C22A \\sim C22A-C42A \\sim C42A-C20A
 with sigma of 0.02
 C25A-C24A \\sim C25A-C26A \\sim C25A-C46A
 with sigma of 0.02
 C24A-C26A \\sim C26A-C46A \\sim C46A-C24A
 with sigma of 0.02
 C29A-C28A \\sim C29A-C30A \\sim C29A-C11A
 with sigma of 0.02
 C28A-C30A \\sim C30A-C11A \\sim C11A-C28A
 with sigma of 0.02
 C33A-C32A \\sim C33A-C34A \\sim C33A-C56A
 with sigma of 0.02
 C32A-C34A \\sim C34A-C56A \\sim C56A-C32A
 with sigma of 0.02
 C36A-C35A \\sim C36A-C37A \\sim C36A-C57A
 with sigma of 0.02
 C35A-C37A \\sim C37A-C57A \\sim C57A-C35A
 with sigma of 0.02
 C40A-C39A \\sim C40A-C41A \\sim C40A-C19A
 with sigma of 0.02
 C39A-C41A \\sim C41A-C19A \\sim C19A-C39A
 with sigma of 0.02
 C44A-C43A \\sim C44A-C45A \\sim C44A-C23A
 with sigma of 0.02
 C43A-C45A \\sim C45A-C23A \\sim C23A-C43A
 with sigma of 0.02
 C48A-C47A \\sim C48A-C49A \\sim C48A-C70A
 with sigma of 0.02
 C47A-C49A \\sim C49A-C70A \\sim C70A-C47A
 with sigma of 0.02
 C51A-C50A \\sim C51A-C52A \\sim C51A-C71A
 with sigma of 0.02
 C50A-C52A \\sim C52A-C71A \\sim C71A-C50A
 with sigma of 0.02
 C54A-C53A \\sim C54A-C55A \\sim C54A-C72A
 with sigma of 0.02
 C53A-C55A \\sim C55A-C72A \\sim C72A-C53A
 with sigma of 0.02
 C59A-C58A \\sim C59A-C60A \\sim C59A-C77A
 with sigma of 0.02
 C58A-C60A \\sim C60A-C77A \\sim C77A-C58A
 with sigma of 0.02
 C62A-C61A \\sim C62A-C63A \\sim C62A-C78A
 with sigma of 0.02
 C61A-C63A \\sim C63A-C78A \\sim C78A-C61A
 with sigma of 0.02
 C65A-C64A \\sim C65A-C66A \\sim C65A-C79A
 with sigma of 0.02
 C64A-C66A \\sim C66A-C79A \\sim C79A-C64A
 with sigma of 0.02
 C68A-C67A \\sim C68A-C69A \\sim C68A-C80A
 with sigma of 0.02
 C67A-C69A \\sim C69A-C80A \\sim C80A-C67A
 with sigma of 0.02
 C74A-C73A \\sim C74A-C75A \\sim C74A-C76A
 with sigma of 0.02
 C73A-C75A \\sim C75A-C76A \\sim C76A-C73A
 with sigma of 0.02
3. Restrained planarity
 C37B, C38B, C39B, C60B, C61B
 with sigma of 0.1
 C7B, C8B, C22B, C23B, C24B
 with sigma of 0.1
 C26B, C27B, C28B, C49B, C50B
 with sigma of 0.1
 C41B, C42B, C43B, C63B, C64B
 with sigma of 0.1
 C76B, C77B, C78B, C79B, C80B
 with sigma of 0.1
 C45B, C46B, C47B, C66B, C67B
 with sigma of 0.1
 C30B, C31B, C32B, C52B, C53B
 with sigma of 0.1
 C69B, C70B, C71B, C72B, C73B
 with sigma of 0.1
 C14B, C15B, C16B, C34B, C35B
 with sigma of 0.1
 C55B, C56B, C57B, C58B, C75B
 with sigma of 0.1
 C7A, C8A, C22A, C23A, C24A
 with sigma of 0.1
 C41A, C42A, C43A, C63A, C64A
 with sigma of 0.1
 C55A, C56A, C57A, C58A, C75A
 with sigma of 0.1
 C37A, C38A, C39A, C60A, C61A
 with sigma of 0.1
 C14A, C15A, C16A, C34A, C35A
 with sigma of 0.1
 C30A, C31A, C32A, C52A, C53A
 with sigma of 0.1
 C26A, C27A, C28A, C49A, C50A
 with sigma of 0.1
 C69A, C70A, C71A, C72A, C73A
 with sigma of 0.1
 C76A, C77A, C78A, C79A, C80A
 with sigma of 0.1
 C45A, C46A, C47A, C66A, C67A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O81A \\sim O82A \\sim C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A
\\sim C7A \\sim C8A \\sim C9A \\sim C10A \\sim C11A \\sim C12A \\sim C13A \\sim
C14A \\sim C15A \\sim C16A \\sim C17A \\sim C18A \\sim C19A \\sim C20A \\sim
C21A \\sim C22A \\sim C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A \\sim
C28A \\sim C29A \\sim C30A \\sim C31A \\sim C32A \\sim C33A \\sim C34A \\sim
C35A \\sim C36A \\sim C37A \\sim C38A \\sim C39A \\sim C40A \\sim C41A \\sim
C42A \\sim C43A \\sim C44A \\sim C45A \\sim C46A \\sim C47A \\sim C48A \\sim
C49A \\sim C50A \\sim C51A \\sim C52A \\sim C53A \\sim C54A \\sim C55A \\sim
C56A \\sim C57A \\sim C58A \\sim C59A \\sim C60A \\sim C61A \\sim C62A \\sim
C63A \\sim C64A \\sim C65A \\sim C66A \\sim C67A \\sim C68A \\sim C69A \\sim
C70A \\sim C71A \\sim C72A \\sim C73A \\sim C74A \\sim C75A \\sim C76A \\sim
C77A \\sim C78A \\sim C79A \\sim C80A \\sim C81A \\sim C82A: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
O81B \\sim O82B \\sim C1B \\sim C2B \\sim C3B \\sim C4B \\sim C5B \\sim C6B
\\sim C7B \\sim C8B \\sim C9B \\sim C10B \\sim C11B \\sim C12B \\sim C13B \\sim
C14B \\sim C15B \\sim C16B \\sim C17B \\sim C18B \\sim C19B \\sim C20B \\sim
C21B \\sim C22B \\sim C23B \\sim C24B \\sim C25B \\sim C26B \\sim C27B \\sim
C28B \\sim C29B \\sim C30B \\sim C31B \\sim C32B \\sim C33B \\sim C34B \\sim
C35B \\sim C36B \\sim C37B \\sim C38B \\sim C39B \\sim C40B \\sim C41B \\sim
C42B \\sim C43B \\sim C44B \\sim C45B \\sim C46B \\sim C47B \\sim C48B \\sim
C49B \\sim C50B \\sim C51B \\sim C52B \\sim C53B \\sim C54B \\sim C55B \\sim
C56B \\sim C57B \\sim C58B \\sim C59B \\sim C60B \\sim C61B \\sim C62B \\sim
C63B \\sim C64B \\sim C65B \\sim C66B \\sim C67B \\sim C68B \\sim C69B \\sim
C70B \\sim C71B \\sim C72B \\sim C73B \\sim C74B \\sim C75B \\sim C76B \\sim
C77B \\sim C78B \\sim C79B \\sim C80B \\sim C81B \\sim C82B: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
Sc1 \\sim Sc2 \\sim Sc3 \\sim Sc4 \\sim Sc5 \\sim Sc6 \\sim Sc7 \\sim Sc8 \\sim
Sc9 \\sim Sc10 \\sim Sc11 \\sim Sc12: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
C1D \\sim C2D \\sim C3D \\sim C4D \\sim C5D \\sim C6D \\sim C7D \\sim C8D \\sim
C9D \\sim C10D \\sim C11D \\sim C12D \\sim C13D \\sim C14D \\sim C15D \\sim
C16D \\sim C17D \\sim C18D \\sim C19D \\sim C20D: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
C1E \\sim C2E \\sim C3E \\sim C4E \\sim C5E \\sim C6E \\sim C7E \\sim C8E \\sim
C9E \\sim C10E \\sim C11E \\sim C12E \\sim C13E \\sim C14E \\sim C15E \\sim
C16E \\sim C17E \\sim C18E \\sim C19E \\sim C20E: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
Uanis(O82B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Fixed Sof: O81A(0.5) O82A(0.5) C1A(0.5) C2A(0.5) C3A(0.5) C4A(0.5) C5A(0.5)
 C6A(0.5) C7A(0.5) C8A(0.5) C9A(0.5) C10A(0.5) C11A(0.5) C12A(0.5) C13A(0.5)
 C14A(0.5) C15A(0.5) C16A(0.5) C17A(0.5) C18A(0.5) C19A(0.5) C20A(0.5)
 C21A(0.5) C22A(0.5) C23A(0.5) C24A(0.5) C25A(0.5) C26A(0.5) C27A(0.5)
 C28A(0.5) C29A(0.5) C30A(0.5) C31A(0.5) C32A(0.5) C33A(0.5) C34A(0.5)
 C35A(0.5) C36A(0.5) C37A(0.5) C38A(0.5) C39A(0.5) C40A(0.5) C41A(0.5)
 C42A(0.5) C43A(0.5) C44A(0.5) C45A(0.5) C46A(0.5) C47A(0.5) C48A(0.5)
 C49A(0.5) C50A(0.5) C51A(0.5) C52A(0.5) C53A(0.5) C54A(0.5) C55A(0.5)
 C56A(0.5) C57A(0.5) C58A(0.5) C59A(0.5) C60A(0.5) C61A(0.5) C62A(0.5)
 C63A(0.5) C64A(0.5) C65A(0.5) C66A(0.5) C67A(0.5) C68A(0.5) C69A(0.5)
 C70A(0.5) C71A(0.5) C72A(0.5) C73A(0.5) C74A(0.5) C75A(0.5) C76A(0.5)
 C77A(0.5) C78A(0.5) C79A(0.5) C80A(0.5) C81A(0.5) H81A(0.5) H81B(0.5)
 H81C(0.5) C82A(0.5) H82A(0.5) H82B(0.5) H82C(0.5) O81B(0.5) O82B(0.5) C1B(0.5)
 C2B(0.5) C3B(0.5) C4B(0.5) C5B(0.5) C6B(0.5) C7B(0.5) C8B(0.5) C9B(0.5)
 C10B(0.5) C11B(0.5) C12B(0.5) C13B(0.5) C14B(0.5) C15B(0.5) C16B(0.5)
 C17B(0.5) C18B(0.5) C19B(0.5) C20B(0.5) C21B(0.5) C22B(0.5) C23B(0.5)
 C24B(0.5) C25B(0.5) C26B(0.5) C27B(0.5) C28B(0.5) C29B(0.5) C30B(0.5)
 C31B(0.5) C32B(0.5) C33B(0.5) C34B(0.5) C35B(0.5) C36B(0.5) C37B(0.5)
 C38B(0.5) C39B(0.5) C40B(0.5) C41B(0.5) C42B(0.5) C43B(0.5) C44B(0.5)
 C45B(0.5) C46B(0.5) C47B(0.5) C48B(0.5) C49B(0.5) C50B(0.5) C51B(0.5)
 C52B(0.5) C53B(0.5) C54B(0.5) C55B(0.5) C56B(0.5) C57B(0.5) C58B(0.5)
 C59B(0.5) C60B(0.5) C61B(0.5) C62B(0.5) C63B(0.5) C64B(0.5) C65B(0.5)
 C66B(0.5) C67B(0.5) C68B(0.5) C69B(0.5) C70B(0.5) C71B(0.5) C72B(0.5)
 C73B(0.5) C74B(0.5) C75B(0.5) C76B(0.5) C77B(0.5) C78B(0.5) C79B(0.5)
 C80B(0.5) C81B(0.5) H81D(0.5) H81E(0.5) H81F(0.5) C82B(0.5) H82D(0.5)
 H82E(0.5) H82F(0.5) C1D(0.6) C2D(0.6) C3D(0.6) C4D(0.6) C5D(0.6) C6D(0.6)
 C7D(0.6) C8D(0.6) C9D(0.6) C10D(0.6) C11D(0.6) C12D(0.6) C13D(0.6) C14D(0.6)
 C15D(0.6) C16D(0.6) C17D(0.6) C18D(0.6) C19D(0.6) C20D(0.6) Sc1(0.4) Sc2(0.4)
 Sc3(0.4) Sc4(0.35) Sc5(0.35) Sc6(0.35) Sc7(0.15) Sc8(0.15) Sc9(0.15) Sc10(0.1)
 Sc11(0.1) Sc12(0.1) C1E(0.4) C2E(0.4) C3E(0.4) C4E(0.4) C5E(0.4) C6E(0.4)
 C7E(0.4) C8E(0.4) C9E(0.4) C10E(0.4) C11E(0.4) C12E(0.4) C13E(0.4) C14E(0.4)
 C15E(0.4) C16E(0.4) C17E(0.4) C18E(0.4) C19E(0.4) C20E(0.4)
6.a Aromatic/amide H refined with riding coordinates:
 C21D(H21D), C22D(H22D), C23D(H23D), C24D(H24D), C25D(H25D), C26D(H26D),
 C27D(H27D), C28D(H28D), C29D(H29D), C30D(H30D), C31D(H31D), C32D(H32D),
 C33D(H33D), C34D(H34D), C35D(H35D), C36D(H36D), C37D(H37D), C38D(H38D),
 C39D(H39D), C40D(H40D), C41D(H41D), C42D(H42D), C43D(H43D), C44D(H44D),
 C45D(H45D), C46D(H46D), C47D(H47D), C48D(H48D), C49D(H49D), C50D(H50D),
 C51D(H51D), C52D(H52D), C53D(H53D), C54D(H54D), C55D(H55D), C56D(H56D),
 C57D(H57D), C58D(H58D), C59D(H59D), C60D(H60D), C21C(H21C), C22C(H22C),
 C23C(H23C), C24C(H24C), C25C(H25C), C26C(H26C), C27C(H27C), C28C(H28C),
 C29C(H29C), C30C(H30C), C31C(H31C), C32C(H32C), C33C(H33C), C34C(H34C),
 C35C(H35C), C36C(H36C), C37C(H37C), C38C(H38C), C39C(H39C), C40C(H40C),
 C41C(H41C), C42C(H42C), C43C(H43C), C44C(H44C), C45C(H45C), C46C(H46C),
 C47C(H47C), C48C(H48C), C49C(H49C), C50C(H50C), C51C(H51C), C52C(H52C),
 C53C(H53C), C54C(H54C), C55C(H55C), C56C(H56C), C57C(H57C), C58C(H58C),
 C59C(H59C), C60C(H60C)
6.b Idealised Me refined as rotating group:
 C81A(H81A,H81B,H81C), C82A(H82A,H82B,H82C), C81B(H81D,H81E,H81F), C82B(H82D,
 H82E,H82F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O81A O 0.4716(8) 0.4630(6) 0.8298(3) 0.092(2) Uani 0.5 1 d D U P A 1
O82A O 0.5606(9) 0.4185(7) 0.7138(4) 0.107(3) Uani 0.5 1 d D U P A 1
C1A C 0.4567(8) 0.5324(8) 0.8051(4) 0.0856(18) Uani 0.5 1 d D U P A 1
C2A C 0.5594(9) 0.5585(7) 0.8055(4) 0.083(2) Uani 0.5 1 d D U P A 1
C3A C 0.5944(11) 0.5372(8) 0.7649(5) 0.086(2) Uani 0.5 1 d D U P A 1
C4A C 0.5338(9) 0.4983(9) 0.7229(4) 0.087(2) Uani 0.5 1 d D U P A 1
C5A C 0.4341(9) 0.4910(10) 0.7232(4) 0.079(2) Uani 0.5 1 d D U P A 1
C6A C 0.3969(10) 0.5084(9) 0.7590(4) 0.085(2) Uani 0.5 1 d D U P A 1
C7A C 0.3030(8) 0.5287(7) 0.7531(3) 0.085(2) Uani 0.5 1 d D U P A 1
C8A C 0.2678(7) 0.5844(6) 0.7825(3) 0.0813(19) Uani 0.5 1 d D U P A 1
C9A C 0.3322(8) 0.6230(7) 0.8214(4) 0.0766(19) Uani 0.5 1 d D U P A 1
C10A C 0.4233(7) 0.6006(7) 0.8304(4) 0.0743(19) Uani 0.5 1 d D U P A 1
C11A C 0.5070(7) 0.6560(6) 0.8510(4) 0.0686(18) Uani 0.5 1 d D U P A 1
C12A C 0.5890(7) 0.6308(6) 0.8362(3) 0.0713(18) Uani 0.5 1 d D U P A 1
C13A C 0.6652(7) 0.6877(6) 0.8318(3) 0.0739(18) Uani 0.5 1 d D U P A 1
C14A C 0.7107(9) 0.6685(6) 0.7947(3) 0.080(2) Uani 0.5 1 d D U P A 1
C15A C 0.6804(7) 0.6006(6) 0.7615(3) 0.0793(19) Uani 0.5 1 d D U P A 1
C16A C 0.6997(7) 0.6201(6) 0.7195(3) 0.0739(18) Uani 0.5 1 d D U P A 1
C17A C 0.6340(10) 0.5827(9) 0.6788(4) 0.075(2) Uani 0.5 1 d D U P A 1
C18A C 0.5548(9) 0.5336(8) 0.6846(4) 0.079(2) Uani 0.5 1 d D U P A 1
C19A C 0.4616(8) 0.5204(8) 0.6558(4) 0.075(2) Uani 0.5 1 d D U P A 1
C20A C 0.3950(8) 0.4973(7) 0.6784(3) 0.0754(19) Uani 0.5 1 d D U P A 1
C21A C 0.3010(7) 0.5218(7) 0.6697(3) 0.0747(19) Uani 0.5 1 d D U P A 1
C22A C 0.2552(8) 0.5343(8) 0.7075(3) 0.081(2) Uani 0.5 1 d D U P A 1
C23A C 0.1956(6) 0.5948(6) 0.7082(3) 0.0754(18) Uani 0.5 1 d D U P A 1
C24A C 0.2042(9) 0.6266(7) 0.7548(3) 0.0791(19) Uani 0.5 1 d D U P A 1
C25A C 0.2003(8) 0.7046(6) 0.7650(3) 0.0734(18) Uani 0.5 1 d D U P A 1
C26A C 0.2623(6) 0.7435(6) 0.8073(3) 0.0706(17) Uani 0.5 1 d D U P A 1
C27A C 0.3287(7) 0.7034(6) 0.8339(3) 0.0707(18) Uani 0.5 1 d D U P A 1
C28A C 0.4119(6) 0.7591(6) 0.8553(3) 0.0624(16) Uani 0.5 1 d D U P A 1
C29A C 0.5055(6) 0.7374(6) 0.8635(3) 0.0576(16) Uani 0.5 1 d D U P A 1
C30A C 0.5815(6) 0.7890(5) 0.8610(3) 0.0599(16) Uani 0.5 1 d D U P A 1
C31A C 0.6617(8) 0.7655(6) 0.8448(4) 0.0693(18) Uani 0.5 1 d D U P A 1
C32A C 0.6959(6) 0.8266(6) 0.8223(3) 0.0731(18) Uani 0.5 1 d D U P A 1
C33A C 0.7348(10) 0.8085(7) 0.7831(4) 0.0780(19) Uani 0.5 1 d D U P A 1
C34A C 0.7469(6) 0.7317(6) 0.7723(3) 0.0745(18) Uani 0.5 1 d D U P A 1
C35A C 0.7351(9) 0.6997(6) 0.7245(3) 0.0772(19) Uani 0.5 1 d D U P A 1
C36A C 0.7135(8) 0.7494(6) 0.6922(3) 0.0749(18) Uani 0.5 1 d D U P A 1
C37A C 0.6508(6) 0.7101(6) 0.6502(3) 0.0741(17) Uani 0.5 1 d D U P A 1
C38A C 0.6128(7) 0.6299(6) 0.6454(3) 0.0715(18) Uani 0.5 1 d D U P A 1
C39A C 0.5189(7) 0.6198(6) 0.6161(3) 0.0677(18) Uani 0.5 1 d D U P A 1
C40A C 0.4402(7) 0.5668(6) 0.6209(3) 0.0670(18) Uani 0.5 1 d D U P A 1
C41A C 0.3475(6) 0.5882(5) 0.6102(3) 0.0648(17) Uani 0.5 1 d D U P A 1
C42A C 0.2747(7) 0.5666(6) 0.6334(3) 0.0701(19) Uani 0.5 1 d D U P A 1
C43A C 0.2183(6) 0.6271(6) 0.6354(3) 0.0673(18) Uani 0.5 1 d D U P A 1
C44A C 0.1784(9) 0.6451(7) 0.6741(4) 0.0725(19) Uani 0.5 1 d D U P A 1
C45A C 0.1693(6) 0.7217(6) 0.6854(3) 0.0705(17) Uani 0.5 1 d D U P A 1
C46A C 0.1821(7) 0.7545(6) 0.7318(3) 0.0741(18) Uani 0.5 1 d D U P A 1
C47A C 0.2232(7) 0.8311(6) 0.7368(3) 0.0720(18) Uani 0.5 1 d D U P A 1
C48A C 0.2894(10) 0.8687(9) 0.7780(4) 0.0738(19) Uani 0.5 1 d D U P A 1
C49A C 0.3032(7) 0.8236(6) 0.8128(3) 0.0692(18) Uani 0.5 1 d D U P A 1
C50A C 0.3963(7) 0.8324(6) 0.8422(3) 0.0640(17) Uani 0.5 1 d D U P A 1
C51A C 0.4744(7) 0.8843(6) 0.8374(3) 0.0652(18) Uani 0.5 1 d D U P A 1
C52A C 0.5671(6) 0.8632(6) 0.8481(3) 0.0658(18) Uani 0.5 1 d D U P A 1
C53A C 0.6384(7) 0.8858(6) 0.8241(3) 0.0736(19) Uani 0.5 1 d D U P A 1
C54A C 0.6134(7) 0.9317(7) 0.7879(3) 0.0743(19) Uani 0.5 1 d D U P A 1
C55A C 0.6590(8) 0.9182(7) 0.7511(3) 0.079(2) Uani 0.5 1 d D U P A 1
C56A C 0.7170(7) 0.8595(6) 0.7499(3) 0.0772(19) Uani 0.5 1 d D U P A 1
C57A C 0.7045(10) 0.8258(7) 0.7029(3) 0.0801(19) Uani 0.5 1 d D U P A 1
C58A C 0.6387(7) 0.8661(6) 0.6765(3) 0.0787(18) Uani 0.5 1 d D U P A 1
C59A C 0.5758(8) 0.8273(7) 0.6379(4) 0.0784(19) Uani 0.5 1 d D U P A 1
C60A C 0.5836(7) 0.7484(6) 0.6240(3) 0.0734(18) Uani 0.5 1 d D U P A 1
C61A C 0.5022(7) 0.6921(6) 0.6022(3) 0.0672(17) Uani 0.5 1 d D U P A 1
C62A C 0.4104(7) 0.7140(6) 0.5942(4) 0.0633(18) Uani 0.5 1 d D U P A 1
C63A C 0.3338(6) 0.6627(5) 0.5970(3) 0.0617(17) Uani 0.5 1 d D U P A 1
C64A C 0.2521(9) 0.6866(6) 0.6122(4) 0.0664(18) Uani 0.5 1 d D U P A 1
C65A C 0.2485(7) 0.7644(6) 0.6262(3) 0.0723(18) Uani 0.5 1 d D U P A 1
C66A C 0.2048(8) 0.7826(6) 0.6626(3) 0.0759(19) Uani 0.5 1 d D U P A 1
C67A C 0.2373(7) 0.8490(6) 0.6939(3) 0.0763(18) Uani 0.5 1 d D U P A 1
C68A C 0.3117(9) 0.9047(9) 0.6900(4) 0.079(2) Uani 0.5 1 d D U P A 1
C69A C 0.3749(9) 0.9428(12) 0.7311(4) 0.079(2) Uani 0.5 1 d D U P A 1
C70A C 0.3627(9) 0.9239(11) 0.7734(4) 0.076(2) Uani 0.5 1 d D U P A 1
C71A C 0.4550(8) 0.9324(8) 0.8024(4) 0.074(2) Uani 0.5 1 d D U P A 1
C72A C 0.5206(7) 0.9563(8) 0.7788(3) 0.0770(19) Uani 0.5 1 d D U P A 1
C73A C 0.4728(8) 0.9616(14) 0.7341(3) 0.080(2) Uani 0.5 1 d D U P A 1
C74A C 0.5141(8) 0.9451(8) 0.6973(3) 0.080(2) Uani 0.5 1 d D U P A 1
C75A C 0.6056(8) 0.9234(7) 0.7058(3) 0.0785(19) Uani 0.5 1 d D U P A 1
C76A C 0.4534(8) 0.9106(7) 0.6554(3) 0.0792(19) Uani 0.5 1 d D U P A 1
C77A C 0.4851(7) 0.8509(6) 0.6268(3) 0.0761(19) Uani 0.5 1 d D U P A 1
C78A C 0.4055(7) 0.7950(6) 0.6064(4) 0.0723(19) Uani 0.5 1 d D U P A 1
C79A C 0.3238(7) 0.8189(6) 0.6214(3) 0.0737(18) Uani 0.5 1 d D U P A 1
C80A C 0.3541(8) 0.8898(7) 0.6520(3) 0.079(2) Uani 0.5 1 d D U P A 1
C81A C 0.5066(15) 0.4757(11) 0.8780(5) 0.109(4) Uani 0.5 1 d D U P A 1
H81A H 0.541395 0.434407 0.886988 0.164 Uiso 0.5 1 calc GR . P A 1
H81B H 0.453708 0.477150 0.892316 0.164 Uiso 0.5 1 calc GR . P A 1
H81C H 0.547900 0.524084 0.886407 0.164 Uiso 0.5 1 calc GR . P A 1
C82A C 0.5728(11) 0.3779(7) 0.7530(4) 0.080(3) Uani 0.5 1 d D U P A 1
H82A H 0.630485 0.354602 0.755805 0.120 Uiso 0.5 1 calc GR . P A 1
H82B H 0.519472 0.338372 0.749683 0.120 Uiso 0.5 1 calc GR . P A 1
H82C H 0.576408 0.413953 0.779284 0.120 Uiso 0.5 1 calc GR . P A 1
O81B O 0.5422(10) 0.4807(7) 0.8408(4) 0.110(2) Uani 0.5 1 d D U P B 2
O82B O 0.5977(10) 0.4253(9) 0.7258(5) 0.119(3) Uani 0.5 1 d D U P B 2
C1B C 0.5047(9) 0.5415(7) 0.8136(4) 0.0859(19) Uani 0.5 1 d D U P B 2
C2B C 0.4272(9) 0.5067(8) 0.7734(5) 0.083(2) Uani 0.5 1 d D U P B 2
C3B C 0.4533(10) 0.4897(11) 0.7312(5) 0.082(2) Uani 0.5 1 d D U P B 2
C4B C 0.5518(9) 0.4980(11) 0.7246(4) 0.089(2) Uani 0.5 1 d D U P B 2
C5B C 0.6182(10) 0.5569(8) 0.7609(4) 0.079(2) Uani 0.5 1 d D U P B 2
C6B C 0.5918(9) 0.5734(9) 0.7982(5) 0.085(2) Uani 0.5 1 d D U P B 2
C7B C 0.6505(9) 0.6430(7) 0.8207(4) 0.094(2) Uani 0.5 1 d D U P B 2
C8B C 0.6121(8) 0.6969(7) 0.8516(4) 0.095(2) Uani 0.5 1 d D U P B 2
C9B C 0.5194(9) 0.6789(7) 0.8565(6) 0.090(2) Uani 0.5 1 d D U P B 2
C10B C 0.4674(8) 0.6091(7) 0.8365(4) 0.083(2) Uani 0.5 1 d D U P B 2
C11B C 0.3657(8) 0.6016(7) 0.8185(4) 0.0803(19) Uani 0.5 1 d D U P B 2
C12B C 0.3411(8) 0.5396(7) 0.7789(4) 0.0810(19) Uani 0.5 1 d D U P B 2
C13B C 0.2606(8) 0.5476(7) 0.7445(4) 0.0828(19) Uani 0.5 1 d D U P B 2
C14B C 0.2714(9) 0.5225(8) 0.6994(4) 0.086(2) Uani 0.5 1 d D U P B 2
C15B C 0.3554(8) 0.4947(7) 0.6929(4) 0.0804(19) Uani 0.5 1 d D U P B 2
C16B C 0.3722(8) 0.5127(7) 0.6515(4) 0.084(2) Uani 0.5 1 d D U P B 2
C17B C 0.4649(9) 0.5325(10) 0.6439(5) 0.084(2) Uani 0.5 1 d D U P B 2
C18B C 0.5467(9) 0.5240(9) 0.6788(5) 0.085(2) Uani 0.5 1 d D U P B 2
C19B C 0.6255(10) 0.5811(9) 0.6876(4) 0.080(2) Uani 0.5 1 d D U P B 2
C20B C 0.6682(8) 0.5921(7) 0.7330(4) 0.0739(18) Uani 0.5 1 d D U P B 2
C21B C 0.7229(8) 0.6653(6) 0.7535(4) 0.0848(19) Uani 0.5 1 d D U P B 2
C22B C 0.7145(11) 0.6914(7) 0.7992(4) 0.093(2) Uani 0.5 1 d D U P B 2
C23B C 0.7137(8) 0.7739(6) 0.8164(4) 0.094(2) Uani 0.5 1 d D U P B 2
C24B C 0.6530(12) 0.7765(7) 0.8485(6) 0.095(2) Uani 0.5 1 d D U P B 2
C25B C 0.5987(9) 0.8405(7) 0.8504(5) 0.090(2) Uani 0.5 1 d D U P B 2
C26B C 0.5054(7) 0.8205(6) 0.8593(4) 0.085(2) Uani 0.5 1 d D U P B 2
C27B C 0.4671(8) 0.7415(6) 0.8622(5) 0.085(2) Uani 0.5 1 d D U P B 2
C28B C 0.3620(8) 0.7347(6) 0.8452(4) 0.082(2) Uani 0.5 1 d D U P B 2
C29B C 0.3113(8) 0.6641(7) 0.8224(4) 0.0783(19) Uani 0.5 1 d D U P B 2
C30B C 0.2344(7) 0.6652(6) 0.7877(3) 0.0811(18) Uani 0.5 1 d D U P B 2
C31B C 0.2075(10) 0.6086(7) 0.7490(4) 0.082(2) Uani 0.5 1 d D U P B 2
C32B C 0.1692(7) 0.6455(6) 0.7115(3) 0.0789(19) Uani 0.5 1 d D U P B 2
C33B C 0.1846(13) 0.6224(7) 0.6684(5) 0.088(2) Uani 0.5 1 d D U P B 2
C34B C 0.2364(8) 0.5597(7) 0.6631(4) 0.089(2) Uani 0.5 1 d D U P B 2
C35B C 0.2968(9) 0.5536(8) 0.6327(5) 0.088(2) Uani 0.5 1 d D U P B 2
C36B C 0.3089(9) 0.6136(7) 0.6066(5) 0.088(2) Uani 0.5 1 d D U P B 2
C37B C 0.4004(8) 0.6318(6) 0.5974(4) 0.085(2) Uani 0.5 1 d D U P B 2
C38B C 0.4794(8) 0.5915(7) 0.6161(4) 0.081(2) Uani 0.5 1 d D U P B 2
C39B C 0.5643(8) 0.6458(7) 0.6233(4) 0.0821(19) Uani 0.5 1 d D U P B 2
C40B C 0.6412(8) 0.6429(7) 0.6598(4) 0.0787(19) Uani 0.5 1 d D U P B 2
C41B C 0.6971(8) 0.7126(6) 0.6822(4) 0.0824(19) Uani 0.5 1 d D U P B 2
C42B C 0.7373(10) 0.7268(6) 0.7280(4) 0.088(2) Uani 0.5 1 d D U P B 2
C43B C 0.7381(8) 0.8068(6) 0.7447(4) 0.085(2) Uani 0.5 1 d D U P B 2
C44B C 0.7220(12) 0.8326(7) 0.7882(5) 0.092(2) Uani 0.5 1 d D U P B 2
C45B C 0.6697(7) 0.8961(6) 0.7923(4) 0.087(2) Uani 0.5 1 d D U P B 2
C46B C 0.6077(8) 0.8991(7) 0.8225(4) 0.087(2) Uani 0.5 1 d D U P B 2
C47B C 0.5301(7) 0.9373(7) 0.8037(4) 0.082(2) Uani 0.5 1 d D U P B 2
C48B C 0.4393(8) 0.9183(9) 0.8120(5) 0.082(2) Uani 0.5 1 d D U P B 2
C49B C 0.4285(8) 0.8615(6) 0.8405(4) 0.079(2) Uani 0.5 1 d D U P B 2
C50B C 0.3406(8) 0.8083(6) 0.8325(4) 0.0818(19) Uani 0.5 1 d D U P B 2
C51B C 0.2667(8) 0.8086(7) 0.7968(4) 0.0795(19) Uani 0.5 1 d D U P B 2
C52B C 0.2118(8) 0.7405(6) 0.7745(4) 0.0794(19) Uani 0.5 1 d D U P B 2
C53B C 0.1695(10) 0.7260(6) 0.7275(4) 0.082(2) Uani 0.5 1 d D U P B 2
C54B C 0.1857(8) 0.7849(6) 0.7013(4) 0.0811(19) Uani 0.5 1 d D U P B 2
C55B C 0.1942(10) 0.7603(7) 0.6575(4) 0.087(2) Uani 0.5 1 d D U P B 2
C56B C 0.1947(8) 0.6809(6) 0.6413(4) 0.089(2) Uani 0.5 1 d D U P B 2
C57B C 0.2555(12) 0.6778(7) 0.6108(6) 0.090(2) Uani 0.5 1 d D U P B 2
C58B C 0.2941(8) 0.7554(6) 0.6082(4) 0.089(2) Uani 0.5 1 d D U P B 2
C59B C 0.3838(8) 0.7726(7) 0.6000(6) 0.086(2) Uani 0.5 1 d D U P B 2
C60B C 0.4372(8) 0.7102(7) 0.5949(6) 0.083(2) Uani 0.5 1 d D U P B 2
C61B C 0.5412(8) 0.7184(6) 0.6103(5) 0.084(2) Uani 0.5 1 d D U P B 2
C62B C 0.5956(8) 0.7876(7) 0.6338(4) 0.0820(19) Uani 0.5 1 d D U P B 2
C63B C 0.6718(7) 0.7878(6) 0.6684(4) 0.0832(19) Uani 0.5 1 d D U P B 2
C64B C 0.6968(11) 0.8439(7) 0.7066(4) 0.085(2) Uani 0.5 1 d D U P B 2
C65B C 0.6438(8) 0.9037(8) 0.7117(4) 0.085(2) Uani 0.5 1 d D U P B 2
C66B C 0.6314(8) 0.9303(8) 0.7553(4) 0.087(2) Uani 0.5 1 d D U P B 2
C67B C 0.5449(8) 0.9561(8) 0.7613(4) 0.084(2) Uani 0.5 1 d D U P B 2
C68B C 0.4626(8) 0.9618(15) 0.7272(4) 0.081(2) Uani 0.5 1 d D U P B 2
C69B C 0.3711(9) 0.9476(12) 0.7358(4) 0.080(2) Uani 0.5 1 d D U P B 2
C70B C 0.3598(9) 0.9229(12) 0.7774(5) 0.081(2) Uani 0.5 1 d D U P B 2
C71B C 0.2773(11) 0.8681(9) 0.7695(4) 0.081(2) Uani 0.5 1 d D U P B 2
C72B C 0.2371(8) 0.8581(7) 0.7230(4) 0.0778(19) Uani 0.5 1 d D U P B 2
C73B C 0.2931(8) 0.9059(8) 0.7014(4) 0.076(2) Uani 0.5 1 d D U P B 2
C74B C 0.3063(8) 0.8810(7) 0.6576(4) 0.081(2) Uani 0.5 1 d D U P B 2
C75B C 0.2550(8) 0.8067(6) 0.6372(4) 0.087(2) Uani 0.5 1 d D U P B 2
C76B C 0.4013(7) 0.8963(7) 0.6492(4) 0.0751(19) Uani 0.5 1 d D U P B 2
C77B C 0.4381(8) 0.8432(7) 0.6205(4) 0.082(2) Uani 0.5 1 d D U P B 2
C78B C 0.5405(8) 0.8514(7) 0.6372(4) 0.082(2) Uani 0.5 1 d D U P B 2
C79B C 0.5643(7) 0.9108(7) 0.6763(4) 0.0818(19) Uani 0.5 1 d D U P B 2
C80B C 0.4775(7) 0.9382(8) 0.6827(4) 0.080(2) Uani 0.5 1 d D U P B 2
C81B C 0.5745(17) 0.4859(15) 0.8882(6) 0.135(5) Uani 0.5 1 d D U P B 2
H81D H 0.642145 0.485106 0.895430 0.203 Uiso 0.5 1 calc GR . P B 2
H81E H 0.543091 0.442794 0.898702 0.203 Uiso 0.5 1 calc GR . P B 2
H81F H 0.559799 0.533311 0.902363 0.203 Uiso 0.5 1 calc GR . P B 2
C82B C 0.636(2) 0.4098(15) 0.7724(7) 0.154(6) Uani 0.5 1 d D U P B 2
H82D H 0.662363 0.361911 0.771415 0.232 Uiso 0.5 1 calc GR . P B 2
H82E H 0.585142 0.406378 0.788249 0.232 Uiso 0.5 1 calc DGR . P B 2
H82F H 0.684588 0.451217 0.787568 0.232 Uiso 0.5 1 calc GR . P B 2
N1D N 0.6629(2) 1.1149(2) 0.89759(10) 0.0382(7) Uani 1 1 d . . . C 5
N2D N 0.7590(2) 1.0054(2) 0.94884(11) 0.0413(8) Uani 1 1 d . . . C 5
N3D N 0.7305(2) 0.8645(2) 0.98656(10) 0.0382(7) Uani 1 1 d . . . C 5
N4D N 0.5867(2) 0.7428(2) 0.99664(11) 0.0447(8) Uani 1 1 d . . . C 5
N5D N 0.3854(2) 0.6903(2) 0.97705(11) 0.0440(8) Uani 1 1 d . . . C 5
N6D N 0.1960(2) 0.7323(2) 0.94148(12) 0.0516(9) Uani 1 1 d . . . C 5
N7D N 0.1010(2) 0.8386(2) 0.88886(11) 0.0435(8) Uani 1 1 d . . . C 5
N8D N 0.1300(2) 0.9805(2) 0.84865(11) 0.0481(9) Uani 1 1 d . . . C 5
N9D N 0.2714(2) 1.0999(2) 0.83659(11) 0.0424(8) Uani 1 1 d . . . C 5
N10D N 0.4794(3) 1.1512(2) 0.85496(11) 0.0444(8) Uani 1 1 d . . . C 5
C1D C 0.4882(7) 0.9174(7) 0.9602(2) 0.0343(15) Uani 0.6 1 d . U P C 5
C2D C 0.3896(9) 0.8913(5) 0.9518(3) 0.0370(16) Uani 0.6 1 d . U P C 5
C3D C 0.3435(5) 0.9446(7) 0.9276(3) 0.0362(17) Uani 0.6 1 d . U P C 5
C4D C 0.4120(9) 1.0025(5) 0.9212(2) 0.0369(15) Uani 0.6 1 d . U P C 5
C5D C 0.5021(7) 0.9849(6) 0.9419(3) 0.0355(16) Uani 0.6 1 d . U P C 5
C6D C 0.5876(5) 1.0144(4) 0.9331(2) 0.0387(13) Uani 0.6 1 d . U P C 5
C7D C 0.6658(5) 0.9738(5) 0.9514(3) 0.0375(16) Uani 0.6 1 d . U P C 5
C8D C 0.6513(5) 0.9043(6) 0.9700(3) 0.0399(18) Uani 0.6 1 d . U P C 5
C9D C 0.5579(5) 0.8686(5) 0.9728(2) 0.0411(14) Uani 0.6 1 d . U P C 5
C10D C 0.5217(7) 0.7935(5) 0.9803(2) 0.0381(15) Uani 0.6 1 d . U P C 5
C11D C 0.4172(7) 0.7677(5) 0.9705(3) 0.0422(18) Uani 0.6 1 d . U P C 5
C12D C 0.3501(5) 0.8181(5) 0.9537(2) 0.0434(14) Uani 0.6 1 d . U P C 5
C13D C 0.2484(6) 0.8031(6) 0.9341(3) 0.0455(18) Uani 0.6 1 d . U P C 5
C14D C 0.2009(7) 0.8572(6) 0.9086(3) 0.043(2) Uani 0.6 1 d . U P C 5
C15D C 0.2498(5) 0.9300(5) 0.9014(2) 0.0421(14) Uani 0.6 1 d . U P C 5
C16D C 0.2286(5) 0.9859(6) 0.8724(2) 0.0409(15) Uani 0.6 1 d . U P C 5
C17D C 0.2982(6) 1.0452(6) 0.8662(3) 0.0403(19) Uani 0.6 1 d . U P C 5
C18D C 0.3980(5) 1.0519(4) 0.8895(2) 0.0383(13) Uani 0.6 1 d . U P C 5
C19D C 0.4865(6) 1.0925(4) 0.8835(2) 0.0379(14) Uani 0.6 1 d . U P C 5
C20D C 0.5775(6) 1.0730(5) 0.9048(3) 0.0359(16) Uani 0.6 1 d . U P C 5
C21D C 0.7314(3) 1.1642(3) 0.92932(14) 0.0438(9) Uani 1 1 d . . . C 5
H21D H 0.735602 1.170459 0.960039 0.053 Uiso 1 1 calc R . . C 5
C22D C 0.7905(3) 1.2013(3) 0.90794(17) 0.0582(12) Uani 1 1 d . . . C 5
H22D H 0.842500 1.238402 0.921152 0.070 Uiso 1 1 calc R . . C 5
C23D C 0.7597(3) 1.1742(3) 0.86165(17) 0.0572(12) Uani 1 1 d . . . C 5
H23D H 0.788430 1.189647 0.839085 0.069 Uiso 1 1 calc R . . C 5
C24D C 0.6807(3) 1.1216(3) 0.85617(13) 0.0446(9) Uani 1 1 d . . . C 5
H24D H 0.645162 1.094892 0.829135 0.054 Uiso 1 1 calc R . . C 5
C25D C 0.8243(3) 1.0302(3) 0.98885(13) 0.0421(9) Uani 1 1 d . . . C 5
H25D H 0.810856 1.033788 1.017192 0.051 Uiso 1 1 calc R . . C 5
C26D C 0.9110(3) 1.0484(3) 0.97957(14) 0.0448(9) Uani 1 1 d . . . C 5
H26D H 0.967598 1.066882 1.000236 0.054 Uiso 1 1 calc R . . C 5
C27D C 0.8994(3) 1.0341(3) 0.93272(14) 0.0439(9) Uani 1 1 d . . . C 5
H27D H 0.947280 1.041641 0.916948 0.053 Uiso 1 1 calc R . . C 5
C28D C 0.8059(3) 1.0075(3) 0.91461(13) 0.0422(9) Uani 1 1 d . . . C 5
H28D H 0.778810 0.993224 0.884346 0.051 Uiso 1 1 calc R . . C 5
C29D C 0.7680(3) 0.8540(3) 1.02963(14) 0.0524(11) Uani 1 1 d . . . C 5
H29D H 0.740425 0.863029 1.054117 0.063 Uiso 1 1 calc R . . C 5
C30D C 0.8531(4) 0.8278(4) 1.0299(2) 0.0782(18) Uani 1 1 d . . . C 5
H30D H 0.895035 0.816838 1.054850 0.094 Uiso 1 1 calc R . . C 5
C31D C 0.8671(3) 0.8202(3) 0.9861(2) 0.0657(14) Uani 1 1 d . . . C 5
H31D H 0.918982 0.802128 0.976777 0.079 Uiso 1 1 calc R . . C 5
C32D C 0.7922(3) 0.8435(3) 0.96012(15) 0.0471(10) Uani 1 1 d . . . C 5
H32D H 0.783399 0.845214 0.929532 0.057 Uiso 1 1 calc R . . C 5
C33D C 0.5828(3) 0.7167(3) 1.03686(16) 0.0602(13) Uani 1 1 d . . . C 5
H33D H 0.548505 0.735493 1.057208 0.072 Uiso 1 1 calc R . . C 5
C34D C 0.6371(5) 0.6594(4) 1.0416(2) 0.0798(18) Uani 1 1 d . . . C 5
H34D H 0.647655 0.631841 1.065835 0.096 Uiso 1 1 calc R . . C 5
C35D C 0.6752(4) 0.6487(3) 1.0031(2) 0.0775(17) Uani 1 1 d . . . C 5
H35D H 0.715441 0.612579 0.997522 0.093 Uiso 1 1 calc R . . C 5
C36D C 0.6432(3) 0.6997(3) 0.97567(17) 0.0543(11) Uani 1 1 d . . . C 5
H36D H 0.656850 0.704819 0.947849 0.065 Uiso 1 1 calc R . . C 5
C37D C 0.3398(3) 0.6639(3) 1.00895(16) 0.0552(11) Uani 1 1 d . . . C 5
H37D H 0.310165 0.693674 1.027452 0.066 Uiso 1 1 calc R . . C 5
C38D C 0.3457(4) 0.5882(3) 1.0087(2) 0.0734(16) Uani 1 1 d . . . C 5
H38D H 0.321991 0.556382 1.027244 0.088 Uiso 1 1 calc R . . C 5
C39D C 0.3947(5) 0.5652(3) 0.9749(2) 0.0737(15) Uani 1 1 d . . . C 5
H39D H 0.408219 0.515541 0.967142 0.088 Uiso 1 1 calc R . . C 5
C40D C 0.4177(3) 0.6279(3) 0.95644(16) 0.0518(10) Uani 1 1 d . . . C 5
H40D H 0.450261 0.629140 0.933393 0.062 Uiso 1 1 calc R . . C 5
C41D C 0.1242(3) 0.7412(3) 0.96440(15) 0.0528(11) Uani 1 1 d . . . C 5
H41D H 0.114845 0.786722 0.980486 0.063 Uiso 1 1 calc R . . C 5
C42D C 0.0704(4) 0.6720(4) 0.9592(2) 0.0713(15) Uani 1 1 d . . . C 5
H42D H 0.017078 0.661278 0.971096 0.086 Uiso 1 1 calc R . . C 5
C43D C 0.1084(4) 0.6186(3) 0.9326(2) 0.0702(15) Uani 1 1 d . . . C 5
H43D H 0.084802 0.566456 0.923927 0.084 Uiso 1 1 calc R . . C 5
C44D C 0.1863(3) 0.6571(3) 0.92194(17) 0.0594(12) Uani 1 1 d . . . C 5
H44D H 0.225421 0.636083 0.904612 0.071 Uiso 1 1 calc R . . C 5
C45D C 0.0275(3) 0.8775(3) 0.89896(14) 0.0541(12) Uani 1 1 d . . . C 5
H45D H 0.033991 0.925515 0.916191 0.065 Uiso 1 1 calc R . . C 5
C46D C -0.0547(3) 0.8322(5) 0.87901(17) 0.086(2) Uani 1 1 d . . . C 5
H46D H -0.115575 0.843405 0.880330 0.103 Uiso 1 1 calc R . . C 5
C47D C -0.0329(3) 0.7650(4) 0.85581(17) 0.0770(19) Uani 1 1 d . . . C 5
H47D H -0.076961 0.724634 0.838808 0.092 Uiso 1 1 calc R . . C 5
C48D C 0.0641(3) 0.7693(3) 0.86260(15) 0.0568(12) Uani 1 1 d . . . C 5
H48D H 0.098311 0.732575 0.851579 0.068 Uiso 1 1 calc R . . C 5
C49D C 0.0810(3) 1.0411(3) 0.85582(16) 0.0540(11) Uani 1 1 d . . . C 5
H49D H 0.101156 1.083574 0.877960 0.065 Uiso 1 1 calc R . . C 5
C50D C -0.0029(3) 1.0285(4) 0.82485(16) 0.0630(14) Uani 1 1 d . . . C 5
H50D H -0.050316 1.060644 0.821994 0.076 Uiso 1 1 calc R . . C 5
C51D C -0.0046(3) 0.9586(4) 0.79821(15) 0.0632(14) Uani 1 1 d . . . C 5
H51D H -0.053496 0.936155 0.774167 0.076 Uiso 1 1 calc R . . C 5
C52D C 0.0761(3) 0.9288(3) 0.81304(14) 0.0547(11) Uani 1 1 d . . . C 5
H52D H 0.092654 0.882127 0.801507 0.066 Uiso 1 1 calc R . . C 5
C53D C 0.2707(3) 1.1782(3) 0.84761(16) 0.0523(10) Uani 1 1 d . . . C 5
H53D H 0.299395 1.207818 0.874918 0.063 Uiso 1 1 calc R . . C 5
C54D C 0.2204(5) 1.2041(4) 0.8113(2) 0.0771(17) Uani 1 1 d . . . C 5
H54D H 0.207115 1.254559 0.809528 0.093 Uiso 1 1 calc R . . C 5
C55D C 0.1918(4) 1.1414(4) 0.77698(18) 0.0721(16) Uani 1 1 d . . . C 5
H55D H 0.157468 1.143063 0.748180 0.087 Uiso 1 1 calc R . . C 5
C56D C 0.2233(3) 1.0774(3) 0.79330(14) 0.0515(11) Uani 1 1 d . . . C 5
H56D H 0.213854 1.027602 0.777801 0.062 Uiso 1 1 calc R . . C 5
C57D C 0.5277(3) 1.2238(3) 0.87152(15) 0.0491(10) Uani 1 1 d . . . C 5
H57D H 0.554481 1.241919 0.901430 0.059 Uiso 1 1 calc R . . C 5
C58D C 0.5295(3) 1.2642(3) 0.83675(18) 0.0583(12) Uani 1 1 d . . . C 5
H58D H 0.556716 1.315235 0.838511 0.070 Uiso 1 1 calc R . . C 5
C59D C 0.4828(3) 1.2151(3) 0.79753(15) 0.0510(10) Uani 1 1 d . . . C 5
H59D H 0.474099 1.227924 0.768637 0.061 Uiso 1 1 calc R . . C 5
C60D C 0.4530(3) 1.1471(3) 0.80876(13) 0.0458(10) Uani 1 1 d . . . C 5
H60D H 0.420147 1.104165 0.789069 0.055 Uiso 1 1 calc R . . C 5
N1C N 0.2205(2) 0.9175(2) 0.51244(11) 0.0432(8) Uani 1 1 d . . . D 3
N2C N 0.2808(2) 0.7717(2) 0.47167(11) 0.0419(8) Uani 1 1 d . . . D 3
N3C N 0.4360(3) 0.6911(2) 0.46713(12) 0.0476(8) Uani 1 1 d . . . D 3
N4C N 0.6483(2) 0.6973(2) 0.50188(12) 0.0466(8) Uani 1 1 d . . . D 3
N5C N 0.8082(2) 0.7806(2) 0.56134(12) 0.0464(8) Uani 1 1 d . . . D 3
N6C N 0.8779(2) 0.9275(2) 0.62654(11) 0.0431(8) Uani 1 1 d . . . D 3
N7C N 0.8267(2) 1.0665(2) 0.66146(11) 0.0438(8) Uani 1 1 d . . . D 3
N8C N 0.6519(2) 1.1428(2) 0.67280(11) 0.0438(8) Uani 1 1 d . . . D 3
N9C N 0.4557(2) 1.1377(2) 0.64015(11) 0.0406(7) Uani 1 1 d . . . D 3
N10C N 0.2846(2) 1.0503(2) 0.57372(11) 0.0426(8) Uani 1 1 d . . . D 3
C1C C 0.5557(3) 0.8802(3) 0.52759(14) 0.0499(10) Uani 1 1 d . . . D 3
C2C C 0.6370(3) 0.9220(3) 0.55623(15) 0.0516(11) Uani 1 1 d . . . D 3
C3C C 0.6091(3) 0.9896(3) 0.57617(14) 0.0529(11) Uani 1 1 d . . . D 3
C4C C 0.5110(3) 0.9869(3) 0.55907(15) 0.0506(11) Uani 1 1 d . . . D 3
C5C C 0.4811(3) 0.9207(3) 0.52960(14) 0.0514(11) Uani 1 1 d . . . D 3
C6C C 0.3850(3) 0.8875(3) 0.51454(15) 0.0516(11) Uani 1 1 d . . . D 3
C7C C 0.3728(3) 0.8111(3) 0.49237(14) 0.0496(11) Uani 1 1 d . . . D 3
C8C C 0.4545(3) 0.7679(3) 0.49047(14) 0.0537(11) Uani 1 1 d . . . D 3
C9C C 0.5508(3) 0.8024(3) 0.51102(15) 0.0546(11) Uani 1 1 d . . . D 3
C10C C 0.6382(3) 0.7710(3) 0.52159(15) 0.0533(11) Uani 1 1 d . . . D 3
C11C C 0.7234(3) 0.8162(3) 0.55294(16) 0.0527(11) Uani 1 1 d . . . D 3
C12C C 0.7209(3) 0.8928(3) 0.57304(15) 0.0525(11) Uani 1 1 d . . . D 3
C13C C 0.7843(3) 0.9440(3) 0.60877(14) 0.0501(11) Uani 1 1 d . . . D 3
C14C C 0.7553(3) 1.0160(3) 0.62914(14) 0.0522(11) Uani 1 1 d . . . D 3
C15C C 0.6607(3) 1.0361(3) 0.61433(15) 0.0515(11) Uani 1 1 d . . . D 3
C16C C 0.6083(3) 1.0887(3) 0.63446(14) 0.0518(11) Uani 1 1 d . . . D 3
C17C C 0.5035(3) 1.0859(3) 0.61691(14) 0.0501(10) Uani 1 1 d . . . D 3
C18C C 0.4539(3) 1.0316(3) 0.57931(15) 0.0522(11) Uani 1 1 d . . . D 3
C19C C 0.3540(3) 1.0064(3) 0.56081(16) 0.0519(11) Uani 1 1 d . . . D 3
C20C C 0.3206(3) 0.9350(3) 0.52845(14) 0.0511(11) Uani 1 1 d . . . D 3
C21C C 0.1675(3) 0.9648(3) 0.48746(13) 0.0456(10) Uani 1 1 d . . . D 3
H21C H 0.191652 1.008649 0.476879 0.055 Uiso 1 1 calc R . . D 3
C22C C 0.0744(3) 0.9362(3) 0.48103(14) 0.0503(11) Uani 1 1 d . . . D 3
H22C H 0.023239 0.956631 0.465063 0.060 Uiso 1 1 calc R . . D 3
C23C C 0.0687(3) 0.8700(3) 0.50285(14) 0.0481(10) Uani 1 1 d . . . D 3
H23C H 0.013131 0.838900 0.503870 0.058 Uiso 1 1 calc R . . D 3
C24C C 0.1594(3) 0.8597(3) 0.52225(13) 0.0451(9) Uani 1 1 d . . . D 3
H24C H 0.176719 0.820588 0.539057 0.054 Uiso 1 1 calc R . . D 3
C25C C 0.2216(3) 0.7954(3) 0.43629(13) 0.0460(10) Uani 1 1 d . . . D 3
H25C H 0.232186 0.841207 0.424378 0.055 Uiso 1 1 calc R . . D 3
C26C C 0.1442(3) 0.7395(3) 0.42180(15) 0.0577(13) Uani 1 1 d . . . D 3
H26C H 0.092907 0.740203 0.398157 0.069 Uiso 1 1 calc R . . D 3
C27C C 0.1565(3) 0.6813(3) 0.44902(17) 0.0619(13) Uani 1 1 d . . . D 3
H27C H 0.114142 0.636566 0.446902 0.074 Uiso 1 1 calc R . . D 3
C28C C 0.2416(3) 0.7012(3) 0.47938(14) 0.0496(10) Uani 1 1 d . . . D 3
H28C H 0.267763 0.672259 0.501158 0.060 Uiso 1 1 calc R . . D 3
C29C C 0.3921(3) 0.6730(3) 0.42243(15) 0.0542(11) Uani 1 1 d . . . D 3
H29C H 0.373443 0.708213 0.402981 0.065 Uiso 1 1 calc R . . D 3
C30C C 0.3811(4) 0.5959(4) 0.41199(19) 0.0691(16) Uani 1 1 d . . . D 3
H30C H 0.354090 0.568327 0.383893 0.083 Uiso 1 1 calc R . . D 3
C31C C 0.4170(4) 0.5638(3) 0.4506(2) 0.0666(14) Uani 1 1 d . . . D 3
H31C H 0.418106 0.511391 0.452770 0.080 Uiso 1 1 calc R . . D 3
C32C C 0.4497(3) 0.6227(3) 0.48379(17) 0.0531(11) Uani 1 1 d . . . D 3
H32C H 0.477064 0.617972 0.513233 0.064 Uiso 1 1 calc R . . D 3
C33C C 0.6393(4) 0.6765(3) 0.45651(18) 0.0618(13) Uani 1 1 d . . . D 3
H33C H 0.619246 0.706400 0.434183 0.074 Uiso 1 1 calc R . . D 3
C34C C 0.6650(5) 0.6046(4) 0.4504(3) 0.087(2) Uani 1 1 d . . . D 3
H34C H 0.666230 0.576963 0.423037 0.105 Uiso 1 1 calc R . . D 3
C35C C 0.6891(4) 0.5793(4) 0.4919(3) 0.087(2) Uani 1 1 d . . . D 3
H35C H 0.707539 0.531255 0.496926 0.105 Uiso 1 1 calc R . . D 3
C36C C 0.6810(3) 0.6373(3) 0.5241(2) 0.0620(13) Uani 1 1 d . . . D 3
H36C H 0.694722 0.636629 0.554892 0.074 Uiso 1 1 calc R . . D 3
C37C C 0.8553(3) 0.7581(3) 0.52843(15) 0.0482(10) Uani 1 1 d . . . D 3
H37C H 0.840759 0.767911 0.498947 0.058 Uiso 1 1 calc R . . D 3
C38C C 0.9268(3) 0.7190(3) 0.54648(17) 0.0553(11) Uani 1 1 d . . . D 3
H38C H 0.970117 0.697944 0.531712 0.066 Uiso 1 1 calc R . . D 3
C39C C 0.9234(3) 0.7163(3) 0.59166(17) 0.0553(11) Uani 1 1 d . . . D 3
H39C H 0.963811 0.692822 0.612033 0.066 Uiso 1 1 calc R . . D 3
C40C C 0.8501(3) 0.7541(3) 0.60007(15) 0.0513(10) Uani 1 1 d . . . D 3
H40C H 0.831609 0.760949 0.627257 0.062 Uiso 1 1 calc R . . D 3
C41C C 0.9489(3) 0.9201(3) 0.60318(16) 0.0497(10) Uani 1 1 d . . . D 3
H41C H 0.943194 0.922350 0.572766 0.060 Uiso 1 1 calc R . . D 3
C42C C 1.0280(3) 0.9092(3) 0.6321(2) 0.0661(14) Uani 1 1 d . . . D 3
H42C H 1.086178 0.901386 0.625057 0.079 Uiso 1 1 calc R . . D 3
C43C C 1.0072(3) 0.9115(4) 0.67556(18) 0.0658(14) Uani 1 1 d . . . D 3
H43C H 1.049225 0.906486 0.701939 0.079 Uiso 1 1 calc R . . D 3
C44C C 0.9137(3) 0.9226(3) 0.67101(14) 0.0489(10) Uani 1 1 d . . . D 3
H44C H 0.880285 0.926218 0.693772 0.059 Uiso 1 1 calc R . . D 3
C45C C 0.9048(3) 1.1039(3) 0.64960(15) 0.0488(10) Uani 1 1 d . . . D 3
H45C H 0.914536 1.103979 0.620706 0.059 Uiso 1 1 calc R . . D 3
C46C C 0.9653(3) 1.1410(3) 0.68789(17) 0.0621(13) Uani 1 1 d . . . D 3
H46C H 1.022982 1.171638 0.689715 0.075 Uiso 1 1 calc R . . D 3
C47C C 0.9247(3) 1.1245(3) 0.72387(15) 0.0580(12) Uani 1 1 d . . . D 3
H47C H 0.951208 1.141487 0.753939 0.070 Uiso 1 1 calc R . . D 3
C48C C 0.8391(3) 1.0789(3) 0.70702(14) 0.0491(10) Uani 1 1 d . . . D 3
H48C H 0.796920 1.059791 0.723556 0.059 Uiso 1 1 calc R . . D 3
C49C C 0.7193(3) 1.2064(3) 0.67450(14) 0.0470(10) Uani 1 1 d . . . D 3
H49C H 0.748040 1.218879 0.651389 0.056 Uiso 1 1 calc R . . D 3
C50C C 0.7354(3) 1.2467(3) 0.71575(15) 0.0574(12) Uani 1 1 d . . . D 3
H50C H 0.777891 1.291842 0.726201 0.069 Uiso 1 1 calc R . . D 3
C51C C 0.6765(3) 1.2086(3) 0.74045(15) 0.0597(13) Uani 1 1 d . . . D 3
H51C H 0.673365 1.224146 0.769883 0.072 Uiso 1 1 calc R . . D 3
C52C C 0.6257(3) 1.1454(3) 0.71353(13) 0.0465(10) Uani 1 1 d . . . D 3
H52C H 0.580974 1.110007 0.721093 0.056 Uiso 1 1 calc R . . D 3
C53C C 0.4737(3) 1.2168(3) 0.64486(15) 0.0499(10) Uani 1 1 d . . . D 3
H53C H 0.516836 1.245374 0.632309 0.060 Uiso 1 1 calc R . . D 3
C54C C 0.4172(3) 1.2463(3) 0.67121(17) 0.0581(12) Uani 1 1 d . . . D 3
H54C H 0.414183 1.298494 0.679499 0.070 Uiso 1 1 calc R . . D 3
C55C C 0.3644(3) 1.1833(3) 0.68348(16) 0.0588(12) Uani 1 1 d . . . D 3
H55C H 0.320320 1.186412 0.701561 0.071 Uiso 1 1 calc R . . D 3
C56C C 0.3887(3) 1.1178(3) 0.66451(13) 0.0450(9) Uani 1 1 d . . . D 3
H56C H 0.364621 1.067636 0.667330 0.054 Uiso 1 1 calc R . . D 3
C57C C 0.2757(3) 1.1246(3) 0.56636(14) 0.0482(10) Uani 1 1 d . . . D 3
H57C H 0.316174 1.156495 0.554098 0.058 Uiso 1 1 calc R . . D 3
C58C C 0.1961(4) 1.1438(4) 0.58034(15) 0.0623(14) Uani 1 1 d . . . D 3
H58C H 0.172914 1.191187 0.579220 0.075 Uiso 1 1 calc R . . D 3
C59C C 0.1557(3) 1.0797(3) 0.59662(16) 0.0585(13) Uani 1 1 d . . . D 3
H59C H 0.101274 1.077072 0.608366 0.070 Uiso 1 1 calc R . . D 3
C60C C 0.2103(3) 1.0220(3) 0.59219(14) 0.0497(10) Uani 1 1 d . . . D 3
H60C H 0.199765 0.972655 0.600096 0.060 Uiso 1 1 calc R . . D 3
N1 N 0.4548(2) 0.7235(2) 0.72845(11) 0.0424(8) Uani 1 1 d . . . . .
Sc1 Sc 0.35516(16) 0.66551(15) 0.75276(9) 0.0554(6) Uani 0.4 1 d . U P E 6
Sc2 Sc 0.58391(16) 0.7036(2) 0.76443(9) 0.0772(8) Uani 0.4 1 d . U P E 6
Sc3 Sc 0.4312(4) 0.8184(2) 0.69645(12) 0.0828(10) Uani 0.4 1 d . U P E 6
Sc4 Sc 0.57865(17) 0.68565(17) 0.72173(10) 0.0582(7) Uani 0.35 1 d . U P E 7
Sc5 Sc 0.4052(3) 0.8286(2) 0.71885(13) 0.0755(9) Uani 0.35 1 d . U P E 7
Sc6 Sc 0.3426(3) 0.6431(3) 0.71658(14) 0.0992(13) Uani 0.35 1 d . U P E 7
Sc7 Sc 0.5312(4) 0.7253(3) 0.79070(15) 0.0423(11) Uani 0.15 1 d . U P E 8
Sc8 Sc 0.4065(4) 0.6292(3) 0.68493(17) 0.0425(11) Uani 0.15 1 d . U P E 8
Sc9 Sc 0.5081(12) 0.8060(7) 0.7025(4) 0.108(2) Uani 0.15 1 d . U P E 8
Sc10 Sc 0.4527(10) 0.7688(7) 0.6737(3) 0.073(2) Uani 0.1 1 d . U P E 9
Sc11 Sc 0.5116(8) 0.6166(7) 0.7253(4) 0.071(2) Uani 0.1 1 d . U P E 9
Sc12 Sc 0.3675(9) 0.7352(8) 0.7698(4) 0.084(3) Uani 0.1 1 d . U P E 9
C1E C 0.4429(11) 0.8911(6) 0.9595(3) 0.0277(18) Uani 0.4 1 d . U P F 4
C2E C 0.3512(9) 0.9068(9) 0.9390(4) 0.029(2) Uani 0.4 1 d . U P F 4
C3E C 0.3639(11) 0.9768(9) 0.9202(3) 0.028(2) Uani 0.4 1 d . U P F 4
C4E C 0.4623(12) 1.0011(6) 0.9286(4) 0.0273(19) Uani 0.4 1 d . U P F 4
C5E C 0.5108(8) 0.9506(10) 0.9526(4) 0.031(2) Uani 0.4 1 d . U P F 4
C6E C 0.6044(6) 0.9420(5) 0.9563(3) 0.0259(15) Uani 0.4 1 d . U P F 4
C7E C 0.6286(8) 0.8714(7) 0.9742(3) 0.029(2) Uani 0.4 1 d . U P F 4
C8E C 0.5647(8) 0.8146(7) 0.9805(3) 0.0297(19) Uani 0.4 1 d . U P F 4
C9E C 0.4608(6) 0.8181(6) 0.9703(3) 0.0304(17) Uani 0.4 1 d . U P F 4
C10E C 0.3726(9) 0.7649(7) 0.9642(4) 0.032(2) Uani 0.4 1 d . U P F 4
C11E C 0.2839(8) 0.7821(7) 0.9453(4) 0.033(2) Uani 0.4 1 d . U P F 4
C12E C 0.2709(6) 0.8552(6) 0.9283(3) 0.0315(16) Uani 0.4 1 d . U P F 4
C13E C 0.1929(10) 0.8826(8) 0.8980(4) 0.033(3) Uani 0.4 1 d . U P F 4
C14E C 0.2037(7) 0.9494(8) 0.8790(3) 0.034(2) Uani 0.4 1 d . U P F 4
C15E C 0.2961(6) 0.9990(6) 0.8880(3) 0.0325(17) Uani 0.4 1 d . U P F 4
C16E C 0.3357(8) 1.0623(7) 0.8668(4) 0.029(2) Uani 0.4 1 d . U P F 4
C17E C 0.4355(9) 1.0893(6) 0.8758(3) 0.033(2) Uani 0.4 1 d . U P F 4
C18E C 0.5049(6) 1.0545(6) 0.9061(3) 0.0323(17) Uani 0.4 1 d . U P F 4
C19E C 0.6100(8) 1.0556(8) 0.9146(4) 0.034(2) Uani 0.4 1 d . U P F 4
C20E C 0.6548(8) 1.0018(7) 0.9378(4) 0.031(2) Uani 0.4 1 d . U P F 4


_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
O81A C1A 1.518(16) . ?
O81A C81A 1.451(14) . ?
O82A C4A 1.504(15) . ?
O82A C82A 1.459(14) . ?
C1A C2A 1.503(14) . ?
C1A C6A 1.494(13) . ?
C1A C10A 1.530(14) . ?
C2A C3A 1.467(18) . ?
C2A C12A 1.462(13) . ?
C3A C4A 1.457(14) . ?
C3A C15A 1.605(18) . ?
C4A C5A 1.434(14) . ?
C4A C18A 1.462(15) . ?
C5A C6A 1.343(18) . ?
C5A C20A 1.404(12) . ?
C6A C7A 1.422(18) . ?
C7A C8A 1.461(12) . ?
C7A C22A 1.453(12) . ?
C8A C9A 1.411(12) . ?
C8A C24A 1.445(12) . ?
C9A C10A 1.397(12) . ?
C9A C27A 1.429(12) . ?
C10A C11A 1.453(12) . ?
C11A C12A 1.448(13) . ?
C11A C29A 1.441(12) . ?
C12A C13A 1.444(12) . ?
C13A C14A 1.456(12) . ?
C13A C31A 1.387(12) . ?
C14A C15A 1.447(12) . ?
C14A C34A 1.475(12) . ?
C15A C16A 1.448(12) . ?
C16A C17A 1.451(12) . ?
C16A C35A 1.415(12) . ?
C17A C18A 1.411(13) . ?
C17A C38A 1.397(13) . ?
C18A C19A 1.434(12) . ?
C19A C20A 1.352(13) . ?
C19A C40A 1.426(12) . ?
C20A C21A 1.451(12) . ?
C21A C22A 1.459(12) . ?
C21A C42A 1.450(12) . ?
C22A C23A 1.438(12) . ?
C23A C24A 1.458(12) . ?
C23A C44A 1.447(12) . ?
C24A C25A 1.378(12) . ?
C25A C26A 1.470(12) . ?
C25A C46A 1.424(12) . ?
C26A C27A 1.428(11) . ?
C26A C49A 1.441(12) . ?
C27A C28A 1.455(11) . ?
C28A C29A 1.424(11) . ?
C28A C50A 1.418(11) . ?
C29A C30A 1.367(11) . ?
C30A C31A 1.434(11) . ?
C30A C52A 1.425(11) . ?
C31A C32A 1.437(12) . ?
C32A C33A 1.454(12) . ?
C32A C53A 1.402(12) . ?
C33A C34A 1.389(12) . ?
C33A C56A 1.435(12) . ?
C34A C35A 1.486(12) . ?
C35A C36A 1.406(12) . ?
C36A C37A 1.469(12) . ?
C36A C57A 1.370(12) . ?
C37A C38A 1.434(12) . ?
C37A C60A 1.410(12) . ?
C38A C39A 1.449(11) . ?
C39A C40A 1.433(12) . ?
C39A C61A 1.412(12) . ?
C40A C41A 1.414(11) . ?
C41A C42A 1.430(12) . ?
C41A C63A 1.432(11) . ?
C42A C43A 1.409(11) . ?
C43A C44A 1.445(12) . ?
C43A C64A 1.429(12) . ?
C44A C45A 1.377(11) . ?
C45A C46A 1.448(11) . ?
C45A C66A 1.445(12) . ?
C46A C47A 1.387(12) . ?
C47A C48A 1.466(12) . ?
C47A C67A 1.442(12) . ?
C48A C49A 1.397(12) . ?
C48A C70A 1.398(13) . ?
C49A C50A 1.444(11) . ?
C50A C51A 1.415(11) . ?
C51A C52A 1.412(11) . ?
C51A C71A 1.443(12) . ?
C52A C53A 1.433(12) . ?
C53A C54A 1.458(12) . ?
C54A C55A 1.435(12) . ?
C54A C72A 1.435(12) . ?
C55A C56A 1.398(12) . ?
C55A C75A 1.468(12) . ?
C56A C57A 1.469(12) . ?
C57A C58A 1.423(12) . ?
C58A C59A 1.396(12) . ?
C58A C75A 1.461(12) . ?
C59A C60A 1.426(12) . ?
C59A C77A 1.404(12) . ?
C60A C61A 1.446(11) . ?
C61A C62A 1.401(11) . ?
C62A C63A 1.373(11) . ?
C62A C78A 1.442(12) . ?
C63A C64A 1.443(11) . ?
C64A C65A 1.393(12) . ?
C65A C66A 1.420(12) . ?
C65A C79A 1.412(12) . ?
C66A C67A 1.399(12) . ?
C67A C68A 1.407(13) . ?
C68A C69A 1.446(12) . ?
C68A C80A 1.443(13) . ?
C69A C70A 1.421(13) . ?
C69A C73A 1.399(14) . ?
C70A C71A 1.429(13) . ?
C71A C72A 1.369(13) . ?
C72A C73A 1.427(13) . ?
C73A C74A 1.404(13) . ?
C74A C75A 1.397(13) . ?
C74A C76A 1.433(12) . ?
C76A C77A 1.464(12) . ?
C76A C80A 1.422(12) . ?
C77A C78A 1.417(12) . ?
C78A C79A 1.439(12) . ?
C79A C80A 1.443(12) . ?
O81B C1B 1.509(12) . ?
O81B C81B 1.429(16) . ?
O82B C4B 1.499(16) . ?
O82B C82B 1.497(17) . ?
C1B C2B 1.510(13) . ?
C1B C6B 1.509(13) . ?
C1B C10B 1.518(13) . ?
C2B C3B 1.439(19) . ?
C2B C12B 1.459(13) . ?
C3B C4B 1.473(15) . ?
C3B C15B 1.664(19) . ?
C4B C5B 1.526(16) . ?
C4B C18B 1.524(16) . ?
C5B C6B 1.297(18) . ?
C5B C20B 1.385(13) . ?
C6B C7B 1.428(18) . ?
C7B C8B 1.498(14) . ?
C7B C22B 1.491(14) . ?
C8B C9B 1.386(13) . ?
C8B C24B 1.477(13) . ?
C9B C10B 1.375(13) . ?
C9B C27B 1.411(13) . ?
C10B C11B 1.447(13) . ?
C11B C12B 1.497(13) . ?
C11B C29B 1.425(13) . ?
C12B C13B 1.436(13) . ?
C13B C14B 1.456(13) . ?
C13B C31B 1.393(13) . ?
C14B C15B 1.398(13) . ?
C14B C34B 1.391(13) . ?
C15B C16B 1.411(13) . ?
C16B C17B 1.419(13) . ?
C16B C35B 1.428(13) . ?
C17B C18B 1.460(13) . ?
C17B C38B 1.441(13) . ?
C18B C19B 1.394(14) . ?
C19B C20B 1.393(13) . ?
C19B C40B 1.481(13) . ?
C20B C21B 1.439(13) . ?
C21B C22B 1.466(13) . ?
C21B C42B 1.424(13) . ?
C22B C23B 1.488(13) . ?
C23B C24B 1.451(13) . ?
C23B C44B 1.431(13) . ?
C24B C25B 1.439(13) . ?
C25B C26B 1.446(13) . ?
C25B C46B 1.422(13) . ?
C26B C27B 1.456(13) . ?
C26B C49B 1.447(12) . ?
C27B C28B 1.491(13) . ?
C28B C29B 1.402(13) . ?
C28B C50B 1.437(12) . ?
C29B C30B 1.381(12) . ?
C30B C31B 1.423(12) . ?
C30B C52B 1.475(12) . ?
C31B C32B 1.432(12) . ?
C32B C33B 1.415(13) . ?
C32B C53B 1.442(12) . ?
C33B C34B 1.409(13) . ?
C33B C56B 1.406(13) . ?
C34B C35B 1.408(13) . ?
C35B C36B 1.412(13) . ?
C36B C37B 1.420(13) . ?
C36B C57B 1.441(13) . ?
C37B C38B 1.459(12) . ?
C37B C60B 1.437(13) . ?
C38B C39B 1.433(12) . ?
C39B C40B 1.420(13) . ?
C39B C61B 1.430(13) . ?
C40B C41B 1.414(13) . ?
C41B C42B 1.395(13) . ?
C41B C63B 1.490(13) . ?
C42B C43B 1.439(12) . ?
C43B C44B 1.438(13) . ?
C43B C64B 1.458(13) . ?
C44B C45B 1.420(13) . ?
C45B C46B 1.420(13) . ?
C45B C66B 1.388(13) . ?
C46B C47B 1.423(12) . ?
C47B C48B 1.401(13) . ?
C47B C67B 1.434(13) . ?
C48B C49B 1.414(13) . ?
C48B C70B 1.415(13) . ?
C49B C50B 1.453(13) . ?
C50B C51B 1.368(12) . ?
C51B C52B 1.385(12) . ?
C51B C71B 1.428(13) . ?
C52B C53B 1.436(13) . ?
C53B C54B 1.409(12) . ?
C54B C55B 1.404(13) . ?
C54B C72B 1.433(12) . ?
C55B C56B 1.427(13) . ?
C55B C75B 1.419(13) . ?
C56B C57B 1.412(13) . ?
C57B C58B 1.433(13) . ?
C58B C59B 1.378(13) . ?
C58B C75B 1.438(13) . ?
C59B C60B 1.417(13) . ?
C59B C77B 1.401(13) . ?
C60B C61B 1.467(13) . ?
C61B C62B 1.408(13) . ?
C62B C63B 1.367(12) . ?
C62B C78B 1.448(13) . ?
C63B C64B 1.407(13) . ?
C64B C65B 1.378(13) . ?
C65B C66B 1.428(13) . ?
C65B C79B 1.440(13) . ?
C66B C67B 1.414(13) . ?
C67B C68B 1.438(14) . ?
C68B C69B 1.402(14) . ?
C68B C80B 1.456(14) . ?
C69B C70B 1.435(14) . ?
C69B C73B 1.447(13) . ?
C70B C71B 1.410(14) . ?
C71B C72B 1.417(13) . ?
C72B C73B 1.412(13) . ?
C73B C74B 1.432(12) . ?
C74B C75B 1.435(12) . ?
C74B C76B 1.450(12) . ?
C76B C77B 1.433(12) . ?
C76B C80B 1.418(12) . ?
C77B C78B 1.451(12) . ?
C78B C79B 1.460(12) . ?
C79B C80B 1.433(12) . ?
N1D C20D 1.437(8) . ?
N1D C21D 1.385(5) . ?
N1D C24D 1.368(5) . ?
N2D C7D 1.422(8) . ?
N2D C25D 1.385(5) . ?
N2D C28D 1.367(5) . ?
N3D C8D 1.440(10) . ?
N3D C29D 1.369(5) . ?
N3D C32D 1.376(5) . ?
N4D C10D 1.419(9) . ?
N4D C33D 1.378(6) . ?
N4D C36D 1.377(6) . ?
N5D C11D 1.435(10) . ?
N5D C37D 1.384(6) . ?
N5D C40D 1.378(6) . ?
N6D C13D 1.449(11) . ?
N6D C41D 1.382(6) . ?
N6D C44D 1.368(7) . ?
N7D C14D 1.434(11) . ?
N7D C45D 1.390(5) . ?
N7D C48D 1.371(6) . ?
N8D C16D 1.451(8) . ?
N8D C49D 1.362(6) . ?
N8D C52D 1.383(6) . ?
N9D C17D 1.427(11) . ?
N9D C53D 1.380(6) . ?
N9D C56D 1.366(5) . ?
N10D C19D 1.424(9) . ?
N10D C57D 1.373(6) . ?
N10D C60D 1.389(5) . ?
C1D C2D 1.410(12) . ?
C1D C5D 1.378(13) . ?
C1D C9D 1.414(11) . ?
C2D C3D 1.401(14) . ?
C2D C12D 1.360(11) . ?
C3D C4D 1.398(13) . ?
C3D C15D 1.409(10) . ?
C4D C5D 1.411(13) . ?
C4D C18D 1.376(11) . ?
C5D C6D 1.379(11) . ?
C6D C7D 1.451(11) . ?
C6D C20D 1.421(11) . ?
C7D C8D 1.416(14) . ?
C8D C9D 1.450(10) . ?
C9D C10D 1.425(11) . ?
C10D C11D 1.488(13) . ?
C11D C12D 1.439(12) . ?
C12D C13D 1.455(10) . ?
C13D C14D 1.440(15) . ?
C14D C15D 1.454(12) . ?
C15D C16D 1.414(12) . ?
C16D C17D 1.424(14) . ?
C17D C18D 1.460(10) . ?
C18D C19D 1.452(10) . ?
C19D C20D 1.440(13) . ?
C21D C22D 1.339(6) . ?
C22D C23D 1.417(7) . ?
C23D C24D 1.358(6) . ?
C25D C26D 1.355(6) . ?
C26D C27D 1.410(6) . ?
C27D C28D 1.362(5) . ?
C29D C30D 1.357(7) . ?
C30D C31D 1.397(9) . ?
C31D C32D 1.341(7) . ?
C33D C34D 1.342(9) . ?
C34D C35D 1.409(10) . ?
C35D C36D 1.352(8) . ?
C37D C38D 1.339(8) . ?
C38D C39D 1.419(8) . ?
C39D C40D 1.334(7) . ?
C41D C42D 1.344(7) . ?
C42D C43D 1.404(8) . ?
C43D C44D 1.368(7) . ?
C45D C46D 1.346(8) . ?
C46D C47D 1.409(10) . ?
C47D C48D 1.367(7) . ?
C49D C50D 1.361(6) . ?
C50D C51D 1.393(8) . ?
C51D C52D 1.346(7) . ?
C53D C54D 1.356(7) . ?
C54D C55D 1.403(9) . ?
C55D C56D 1.364(8) . ?
C57D C58D 1.352(7) . ?
C58D C59D 1.404(7) . ?
C59D C60D 1.330(6) . ?
N1C C20C 1.419(5) . ?
N1C C21C 1.380(6) . ?
N1C C24C 1.371(5) . ?
N2C C7C 1.418(5) . ?
N2C C25C 1.376(5) . ?
N2C C28C 1.370(6) . ?
N3C C8C 1.427(6) . ?
N3C C29C 1.381(6) . ?
N3C C32C 1.374(6) . ?
N4C C10C 1.402(6) . ?
N4C C33C 1.382(6) . ?
N4C C36C 1.391(7) . ?
N5C C11C 1.424(6) . ?
N5C C37C 1.379(5) . ?
N5C C40C 1.377(6) . ?
N6C C13C 1.425(5) . ?
N6C C41C 1.378(5) . ?
N6C C44C 1.379(5) . ?
N7C C14C 1.425(5) . ?
N7C C45C 1.379(5) . ?
N7C C48C 1.369(5) . ?
N8C C16C 1.419(6) . ?
N8C C49C 1.388(6) . ?
N8C C52C 1.382(5) . ?
N9C C17C 1.417(5) . ?
N9C C53C 1.370(6) . ?
N9C C56C 1.380(5) . ?
N10C C19C 1.420(6) . ?
N10C C57C 1.363(6) . ?
N10C C60C 1.386(5) . ?
C1C C2C 1.395(7) . ?
C1C C5C 1.361(7) . ?
C1C C9C 1.392(7) . ?
C2C C3C 1.409(7) . ?
C2C C12C 1.393(6) . ?
C3C C4C 1.403(7) . ?
C3C C15C 1.380(6) . ?
C4C C5C 1.363(7) . ?
C4C C18C 1.388(6) . ?
C5C C6C 1.409(6) . ?
C6C C7C 1.412(7) . ?
C6C C20C 1.412(7) . ?
C7C C8C 1.477(7) . ?
C8C C9C 1.442(6) . ?
C9C C10C 1.423(7) . ?
C10C C11C 1.488(7) . ?
C11C C12C 1.424(7) . ?
C12C C13C 1.432(6) . ?
C13C C14C 1.488(7) . ?
C14C C15C 1.444(6) . ?
C15C C16C 1.424(7) . ?
C16C C17C 1.495(7) . ?
C17C C18C 1.426(7) . ?
C18C C19C 1.441(6) . ?
C19C C20C 1.481(7) . ?
C21C C22C 1.351(6) . ?
C22C C23C 1.408(7) . ?
C23C C24C 1.366(6) . ?
C25C C26C 1.369(6) . ?
C26C C27C 1.395(8) . ?
C27C C28C 1.369(6) . ?
C29C C30C 1.340(8) . ?
C30C C31C 1.401(9) . ?
C31C C32C 1.342(7) . ?
C33C C34C 1.355(9) . ?
C34C C35C 1.391(11) . ?
C35C C36C 1.374(9) . ?
C37C C38C 1.359(7) . ?
C38C C39C 1.410(7) . ?
C39C C40C 1.362(6) . ?
C41C C42C 1.345(7) . ?
C42C C43C 1.430(8) . ?
C43C C44C 1.367(6) . ?
C45C C46C 1.366(6) . ?
C46C C47C 1.400(7) . ?
C47C C48C 1.368(6) . ?
C49C C50C 1.348(6) . ?
C50C C51C 1.417(7) . ?
C51C C52C 1.351(6) . ?
C53C C54C 1.365(7) . ?
C54C C55C 1.406(8) . ?
C55C C56C 1.346(7) . ?
C57C C58C 1.370(7) . ?
C58C C59C 1.400(8) . ?
C59C C60C 1.361(7) . ?
N1 Sc1 1.991(4) . ?
N1 Sc2 2.053(4) . ?
N1 Sc3 2.053(5) . ?
N1 Sc4 2.016(4) . ?
N1 Sc5 2.080(5) . ?
N1 Sc6 1.975(5) . ?
N1 Sc7 2.004(6) . ?
N1 Sc8 1.974(6) . ?
N1 Sc9 1.897(12) . ?
N1 Sc10 1.941(9) . ?
N1 Sc11 2.126(12) . ?
N1 Sc12 1.978(12) . ?
Sc1 Sc2 3.240(3) . ?
Sc1 Sc3 3.548(4) . ?
Sc2 Sc3 3.650(5) . ?
Sc4 Sc6 3.380(4) . ?
Sc5 Sc6 3.271(6) . ?
Sc7 Sc8 3.529(7) . ?
Sc7 Sc9 3.177(12) . ?
Sc8 Sc9 3.223(13) . ?
Sc10 Sc11 3.357(17) . ?
Sc10 Sc12 3.517(15) . ?
Sc11 Sc12 3.465(17) . ?
C1E C2E 1.416(16) . ?
C1E C5E 1.418(17) . ?
C1E C9E 1.394(15) . ?
C2E C3E 1.425(17) . ?
C2E C12E 1.352(15) . ?
C3E C4E 1.402(17) . ?
C3E C15E 1.368(15) . ?
C4E C5E 1.376(17) . ?
C4E C18E 1.391(15) . ?
C5E C6E 1.360(15) . ?
C6E C7E 1.460(14) . ?
C6E C20E 1.445(15) . ?
C7E C8E 1.341(18) . ?
C8E C9E 1.481(12) . ?
C9E C10E 1.462(12) . ?
C10E C11E 1.375(18) . ?
C11E C12E 1.454(15) . ?
C12E C13E 1.470(15) . ?
C13E C14E 1.37(2) . ?
C14E C15E 1.470(13) . ?
C15E C16E 1.472(15) . ?
C16E C17E 1.428(16) . ?
C17E C18E 1.459(14) . ?
C18E C19E 1.485(13) . ?
C19E C20E 1.383(18) . ?

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
C81A O81A C1A 118.9(11) . . ?
C82A O82A C4A 113.2(11) . . ?
O81A C1A C10A 115.9(9) . . ?
C2A C1A O81A 97.9(10) . . ?
C2A C1A C10A 105.3(9) . . ?
C6A C1A O81A 111.1(11) . . ?
C6A C1A C2A 112.9(9) . . ?
C6A C1A C10A 112.7(9) . . ?
C3A C2A C1A 118.2(10) . . ?
C12A C2A C1A 107.6(8) . . ?
C12A C2A C3A 126.2(12) . . ?
C2A C3A C15A 110.2(10) . . ?
C4A C3A C2A 124.0(11) . . ?
C4A C3A C15A 116.7(11) . . ?
C3A C4A O82A 108.8(11) . . ?
C3A C4A C18A 111.8(10) . . ?
C5A C4A O82A 108.3(11) . . ?
C5A C4A C3A 113.2(10) . . ?
C5A C4A C18A 112.2(11) . . ?
C18A C4A O82A 101.8(10) . . ?
C6A C5A C4A 125.7(11) . . ?
C6A C5A C20A 127.7(12) . . ?
C20A C5A C4A 100.7(9) . . ?
C5A C6A C1A 123.0(11) . . ?
C5A C6A C7A 119.8(10) . . ?
C7A C6A C1A 114.4(11) . . ?
C6A C7A C8A 127.0(10) . . ?
C6A C7A C22A 116.3(10) . . ?
C22A C7A C8A 107.1(7) . . ?
C9A C8A C7A 118.0(9) . . ?
C9A C8A C24A 120.4(10) . . ?
C24A C8A C7A 108.0(7) . . ?
C8A C9A C27A 118.3(10) . . ?
C10A C9A C8A 116.9(9) . . ?
C10A C9A C27A 115.0(9) . . ?
C9A C10A C1A 126.3(9) . . ?
C9A C10A C11A 121.5(10) . . ?
C11A C10A C1A 107.5(8) . . ?
C12A C11A C10A 109.1(8) . . ?
C29A C11A C10A 124.6(9) . . ?
C29A C11A C12A 119.3(9) . . ?
C11A C12A C2A 109.5(8) . . ?
C13A C12A C2A 122.1(9) . . ?
C13A C12A C11A 119.5(9) . . ?
C12A C13A C14A 115.6(8) . . ?
C31A C13A C12A 119.3(9) . . ?
C31A C13A C14A 117.4(9) . . ?
C13A C14A C34A 118.6(9) . . ?
C15A C14A C13A 124.7(9) . . ?
C15A C14A C34A 107.4(6) . . ?
C14A C15A C3A 120.6(9) . . ?
C14A C15A C16A 108.4(7) . . ?
C16A C15A C3A 123.6(9) . . ?
C15A C16A C17A 117.3(9) . . ?
C35A C16A C15A 109.4(7) . . ?
C35A C16A C17A 120.8(9) . . ?
C18A C17A C16A 115.8(10) . . ?
C38A C17A C16A 115.3(10) . . ?
C38A C17A C18A 114.5(10) . . ?
C17A C18A C4A 132.8(9) . . ?
C17A C18A C19A 126.0(11) . . ?
C19A C18A C4A 99.7(8) . . ?
C20A C19A C18A 110.7(8) . . ?
C20A C19A C40A 120.8(10) . . ?
C40A C19A C18A 119.1(10) . . ?
C5A C20A C21A 115.6(10) . . ?
C19A C20A C5A 112.8(9) . . ?
C19A C20A C21A 121.7(10) . . ?
C20A C21A C22A 117.7(8) . . ?
C42A C21A C20A 119.3(9) . . ?
C42A C21A C22A 116.7(9) . . ?
C7A C22A C21A 122.5(9) . . ?
C23A C22A C7A 108.9(7) . . ?
C23A C22A C21A 118.3(9) . . ?
C22A C23A C24A 107.6(7) . . ?
C22A C23A C44A 124.3(9) . . ?
C44A C23A C24A 119.0(9) . . ?
C8A C24A C23A 108.2(7) . . ?
C25A C24A C8A 123.1(10) . . ?
C25A C24A C23A 118.7(10) . . ?
C24A C25A C26A 116.4(9) . . ?
C24A C25A C46A 122.8(9) . . ?
C46A C25A C26A 113.4(9) . . ?
C27A C26A C25A 120.9(8) . . ?
C27A C26A C49A 107.8(6) . . ?
C49A C26A C25A 122.1(8) . . ?
C9A C27A C28A 123.9(8) . . ?
C26A C27A C9A 120.6(9) . . ?
C26A C27A C28A 107.7(7) . . ?
C29A C28A C27A 121.7(8) . . ?
C50A C28A C27A 108.5(6) . . ?
C50A C28A C29A 120.4(8) . . ?
C28A C29A C11A 113.3(8) . . ?
C30A C29A C11A 119.1(8) . . ?
C30A C29A C28A 120.0(8) . . ?
C29A C30A C31A 122.4(8) . . ?
C29A C30A C52A 120.2(8) . . ?
C52A C30A C31A 107.9(6) . . ?
C13A C31A C30A 120.2(9) . . ?
C13A C31A C32A 123.5(9) . . ?
C30A C31A C32A 107.1(7) . . ?
C31A C32A C33A 120.2(9) . . ?
C53A C32A C31A 109.0(7) . . ?
C53A C32A C33A 120.2(9) . . ?
C34A C33A C32A 116.6(9) . . ?
C34A C33A C56A 122.2(9) . . ?
C56A C33A C32A 115.2(9) . . ?
C14A C34A C35A 106.7(6) . . ?
C33A C34A C14A 123.1(9) . . ?
C33A C34A C35A 119.1(9) . . ?
C16A C35A C34A 107.9(7) . . ?
C36A C35A C16A 125.5(9) . . ?
C36A C35A C34A 118.0(9) . . ?
C35A C36A C37A 113.3(9) . . ?
C57A C36A C35A 122.9(9) . . ?
C57A C36A C37A 115.6(9) . . ?
C38A C37A C36A 121.4(8) . . ?
C60A C37A C36A 121.5(9) . . ?
C60A C37A C38A 108.2(7) . . ?
C17A C38A C37A 123.7(9) . . ?
C17A C38A C39A 120.8(9) . . ?
C37A C38A C39A 107.5(7) . . ?
C40A C39A C38A 123.8(8) . . ?
C61A C39A C38A 107.9(7) . . ?
C61A C39A C40A 119.4(8) . . ?
C19A C40A C39A 114.9(8) . . ?
C41A C40A C19A 118.6(9) . . ?
C41A C40A C39A 118.4(9) . . ?
C40A C41A C42A 123.0(8) . . ?
C40A C41A C63A 120.5(8) . . ?
C42A C41A C63A 107.5(6) . . ?
C41A C42A C21A 116.4(8) . . ?
C43A C42A C21A 123.5(9) . . ?
C43A C42A C41A 108.5(7) . . ?
C42A C43A C44A 120.6(8) . . ?
C42A C43A C64A 108.9(7) . . ?
C64A C43A C44A 121.2(9) . . ?
C43A C44A C23A 115.9(9) . . ?
C45A C44A C23A 120.5(9) . . ?
C45A C44A C43A 116.5(9) . . ?
C44A C45A C46A 120.8(8) . . ?
C44A C45A C66A 122.5(9) . . ?
C66A C45A C46A 106.5(6) . . ?
C25A C46A C45A 118.1(9) . . ?
C47A C46A C25A 124.3(9) . . ?
C47A C46A C45A 108.6(7) . . ?
C46A C47A C48A 122.2(9) . . ?
C46A C47A C67A 108.5(6) . . ?
C67A C47A C48A 120.3(9) . . ?
C49A C48A C47A 115.2(10) . . ?
C49A C48A C70A 120.6(10) . . ?
C70A C48A C47A 116.8(9) . . ?
C26A C49A C50A 108.3(7) . . ?
C48A C49A C26A 122.4(9) . . ?
C48A C49A C50A 118.3(9) . . ?
C28A C50A C49A 107.7(7) . . ?
C51A C50A C28A 119.6(8) . . ?
C51A C50A C49A 123.3(8) . . ?
C50A C51A C71A 116.0(8) . . ?
C52A C51A C50A 118.8(8) . . ?
C52A C51A C71A 117.5(9) . . ?
C30A C52A C53A 108.1(6) . . ?
C51A C52A C30A 120.8(8) . . ?
C51A C52A C53A 121.6(8) . . ?
C32A C53A C52A 108.0(7) . . ?
C32A C53A C54A 123.4(9) . . ?
C52A C53A C54A 118.5(8) . . ?
C55A C54A C53A 115.9(9) . . ?
C55A C54A C72A 117.7(8) . . ?
C72A C54A C53A 119.5(8) . . ?
C54A C55A C75A 118.7(9) . . ?
C56A C55A C54A 119.9(9) . . ?
C56A C55A C75A 110.2(7) . . ?
C33A C56A C57A 117.3(9) . . ?
C55A C56A C33A 124.9(9) . . ?
C55A C56A C57A 107.6(7) . . ?
C36A C57A C56A 120.3(10) . . ?
C36A C57A C58A 123.8(10) . . ?
C58A C57A C56A 107.8(7) . . ?
C57A C58A C75A 109.2(7) . . ?
C59A C58A C57A 120.3(10) . . ?
C59A C58A C75A 119.6(9) . . ?
C58A C59A C60A 118.7(10) . . ?
C58A C59A C77A 117.6(9) . . ?
C77A C59A C60A 117.2(9) . . ?
C37A C60A C59A 119.9(9) . . ?
C37A C60A C61A 108.3(7) . . ?
C59A C60A C61A 122.9(9) . . ?
C39A C61A C60A 108.0(6) . . ?
C62A C61A C39A 121.3(9) . . ?
C62A C61A C60A 120.1(9) . . ?
C61A C62A C78A 115.6(8) . . ?
C63A C62A C61A 119.9(9) . . ?
C63A C62A C78A 116.9(9) . . ?
C41A C63A C64A 108.0(6) . . ?
C62A C63A C41A 120.4(8) . . ?
C62A C63A C64A 122.9(9) . . ?
C43A C64A C63A 107.1(7) . . ?
C65A C64A C43A 121.2(9) . . ?
C65A C64A C63A 120.9(9) . . ?
C64A C65A C66A 118.0(9) . . ?
C64A C65A C79A 117.5(9) . . ?
C79A C65A C66A 116.8(8) . . ?
C65A C66A C45A 120.2(9) . . ?
C67A C66A C45A 108.2(7) . . ?
C67A C66A C65A 122.2(9) . . ?
C66A C67A C47A 108.2(7) . . ?
C66A C67A C68A 122.5(9) . . ?
C68A C67A C47A 121.8(9) . . ?
C67A C68A C69A 117.2(9) . . ?
C67A C68A C80A 116.5(10) . . ?
C80A C68A C69A 116.6(10) . . ?
C70A C69A C68A 121.2(10) . . ?
C73A C69A C68A 121.7(12) . . ?
C73A C69A C70A 107.4(7) . . ?
C48A C70A C69A 122.6(9) . . ?
C48A C70A C71A 120.9(11) . . ?
C69A C70A C71A 107.9(7) . . ?
C70A C71A C51A 120.7(10) . . ?
C72A C71A C51A 123.3(10) . . ?
C72A C71A C70A 107.7(7) . . ?
C71A C72A C54A 119.5(10) . . ?
C71A C72A C73A 109.2(7) . . ?
C73A C72A C54A 120.9(10) . . ?
C69A C73A C72A 107.7(7) . . ?
C69A C73A C74A 121.5(12) . . ?
C74A C73A C72A 122.3(12) . . ?
C73A C74A C76A 118.7(10) . . ?
C75A C74A C73A 117.4(9) . . ?
C75A C74A C76A 115.5(9) . . ?
C58A C75A C55A 105.2(7) . . ?
C74A C75A C55A 122.8(9) . . ?
C74A C75A C58A 124.3(9) . . ?
C74A C76A C77A 120.1(9) . . ?
C80A C76A C74A 120.4(9) . . ?
C80A C76A C77A 107.4(7) . . ?
C59A C77A C76A 122.5(9) . . ?
C59A C77A C78A 119.3(9) . . ?
C78A C77A C76A 108.5(7) . . ?
C77A C78A C62A 124.6(9) . . ?
C77A C78A C79A 107.7(7) . . ?
C79A C78A C62A 120.2(9) . . ?
C65A C79A C78A 121.5(9) . . ?
C65A C79A C80A 121.3(9) . . ?
C78A C79A C80A 108.4(7) . . ?
C68A C80A C79A 120.5(10) . . ?
C76A C80A C68A 121.0(9) . . ?
C76A C80A C79A 108.0(7) . . ?
C81B O81B C1B 128.9(14) . . ?
C82B O82B C4B 112.6(15) . . ?
O81B C1B C2B 111.9(11) . . ?
O81B C1B C10B 118.9(11) . . ?
C2B C1B C10B 106.5(9) . . ?
C6B C1B O81B 102.0(11) . . ?
C6B C1B C2B 109.5(9) . . ?
C6B C1B C10B 107.7(9) . . ?
C3B C2B C1B 118.3(11) . . ?
C3B C2B C12B 124.2(13) . . ?
C12B C2B C1B 106.8(9) . . ?
C2B C3B C4B 124.7(12) . . ?
C2B C3B C15B 104.9(11) . . ?
C4B C3B C15B 126.3(11) . . ?
O82B C4B C5B 104.9(10) . . ?
O82B C4B C18B 108.7(11) . . ?
C3B C4B O82B 114.7(12) . . ?
C3B C4B C5B 111.9(11) . . ?
C3B C4B C18B 106.0(11) . . ?
C18B C4B C5B 110.7(11) . . ?
C6B C5B C4B 117.8(11) . . ?
C6B C5B C20B 139.8(14) . . ?
C20B C5B C4B 96.8(9) . . ?
C5B C6B C1B 130.5(13) . . ?
C5B C6B C7B 106.6(12) . . ?
C7B C6B C1B 121.6(12) . . ?
C6B C7B C8B 119.2(11) . . ?
C6B C7B C22B 123.3(11) . . ?
C22B C7B C8B 107.3(7) . . ?
C9B C8B C7B 118.9(10) . . ?
C9B C8B C24B 122.4(11) . . ?
C24B C8B C7B 107.3(7) . . ?
C8B C9B C27B 116.9(11) . . ?
C10B C9B C8B 119.9(11) . . ?
C10B C9B C27B 116.4(10) . . ?
C9B C10B C1B 126.5(10) . . ?
C9B C10B C11B 121.9(11) . . ?
C11B C10B C1B 107.4(9) . . ?
C10B C11B C12B 108.3(8) . . ?
C29B C11B C10B 123.0(10) . . ?
C29B C11B C12B 122.1(10) . . ?
C2B C12B C11B 109.0(8) . . ?
C13B C12B C2B 127.5(10) . . ?
C13B C12B C11B 116.2(10) . . ?
C12B C13B C14B 114.0(9) . . ?
C31B C13B C12B 121.0(10) . . ?
C31B C13B C14B 115.9(10) . . ?
C15B C14B C13B 119.8(10) . . ?
C34B C14B C13B 122.8(10) . . ?
C34B C14B C15B 108.3(7) . . ?
C14B C15B C3B 128.2(10) . . ?
C14B C15B C16B 108.7(7) . . ?
C16B C15B C3B 114.6(10) . . ?
C15B C16B C17B 123.2(10) . . ?
C15B C16B C35B 106.9(7) . . ?
C17B C16B C35B 119.3(10) . . ?
C16B C17B C18B 118.1(10) . . ?
C16B C17B C38B 118.9(10) . . ?
C38B C17B C18B 116.4(10) . . ?
C17B C18B C4B 130.8(11) . . ?
C19B C18B C4B 101.3(9) . . ?
C19B C18B C17B 117.8(12) . . ?
C18B C19B C40B 125.7(11) . . ?
C20B C19B C18B 110.0(9) . . ?
C20B C19B C40B 120.1(11) . . ?
C5B C20B C19B 116.9(10) . . ?
C5B C20B C21B 113.4(10) . . ?
C19B C20B C21B 119.9(10) . . ?
C20B C21B C22B 115.7(9) . . ?
C42B C21B C20B 121.4(10) . . ?
C42B C21B C22B 113.8(9) . . ?
C21B C22B C7B 119.5(9) . . ?
C21B C22B C23B 123.2(10) . . ?
C23B C22B C7B 107.8(7) . . ?
C24B C23B C22B 108.2(7) . . ?
C44B C23B C22B 120.3(10) . . ?
C44B C23B C24B 122.4(11) . . ?
C23B C24B C8B 109.4(7) . . ?
C25B C24B C8B 121.9(11) . . ?
C25B C24B C23B 117.1(11) . . ?
C24B C25B C26B 113.8(10) . . ?
C46B C25B C24B 120.4(11) . . ?
C46B C25B C26B 116.8(10) . . ?
C25B C26B C27B 122.7(9) . . ?
C25B C26B C49B 118.9(9) . . ?
C49B C26B C27B 109.4(7) . . ?
C9B C27B C26B 121.8(10) . . ?
C9B C27B C28B 122.6(10) . . ?
C26B C27B C28B 106.4(7) . . ?
C29B C28B C27B 119.8(9) . . ?
C29B C28B C50B 122.9(10) . . ?
C50B C28B C27B 107.6(7) . . ?
C28B C29B C11B 116.1(9) . . ?
C30B C29B C11B 116.7(10) . . ?
C30B C29B C28B 118.7(10) . . ?
C29B C30B C31B 124.1(9) . . ?
C29B C30B C52B 118.7(9) . . ?
C31B C30B C52B 108.3(7) . . ?
C13B C31B C30B 119.8(10) . . ?
C13B C31B C32B 121.3(10) . . ?
C30B C31B C32B 108.7(7) . . ?
C31B C32B C53B 107.7(7) . . ?
C33B C32B C31B 121.6(10) . . ?
C33B C32B C53B 121.1(10) . . ?
C34B C33B C32B 117.7(10) . . ?
C56B C33B C32B 116.8(10) . . ?
C56B C33B C34B 117.1(11) . . ?
C14B C34B C33B 120.6(10) . . ?
C14B C34B C35B 108.7(7) . . ?
C35B C34B C33B 123.3(10) . . ?
C34B C35B C16B 107.5(7) . . ?
C34B C35B C36B 119.4(11) . . ?
C36B C35B C16B 123.5(11) . . ?
C35B C36B C37B 117.6(10) . . ?
C35B C36B C57B 118.3(10) . . ?
C37B C36B C57B 115.5(10) . . ?
C36B C37B C38B 120.4(10) . . ?
C36B C37B C60B 120.9(10) . . ?
C60B C37B C38B 108.8(7) . . ?
C17B C38B C37B 120.2(10) . . ?
C39B C38B C17B 124.3(10) . . ?
C39B C38B C37B 106.5(7) . . ?
C40B C39B C38B 119.8(9) . . ?
C40B C39B C61B 120.5(10) . . ?
C61B C39B C38B 110.2(7) . . ?
C39B C40B C19B 115.1(9) . . ?
C41B C40B C19B 116.5(9) . . ?
C41B C40B C39B 119.3(10) . . ?
C40B C41B C63B 119.3(9) . . ?
C42B C41B C40B 124.8(10) . . ?
C42B C41B C63B 106.8(7) . . ?
C21B C42B C43B 123.1(10) . . ?
C41B C42B C21B 117.1(9) . . ?
C41B C42B C43B 110.3(7) . . ?
C42B C43B C64B 106.6(7) . . ?
C44B C43B C42B 123.6(10) . . ?
C44B C43B C64B 119.3(10) . . ?
C23B C44B C43B 115.6(10) . . ?
C45B C44B C23B 118.6(10) . . ?
C45B C44B C43B 117.9(10) . . ?
C44B C45B C46B 120.2(10) . . ?
C66B C45B C44B 121.4(10) . . ?
C66B C45B C46B 108.7(7) . . ?
C25B C46B C47B 123.1(10) . . ?
C45B C46B C25B 121.3(10) . . ?
C45B C46B C47B 107.6(7) . . ?
C46B C47B C67B 107.3(7) . . ?
C48B C47B C46B 120.7(10) . . ?
C48B C47B C67B 122.9(10) . . ?
C47B C48B C49B 117.7(10) . . ?
C47B C48B C70B 117.3(10) . . ?
C49B C48B C70B 117.1(10) . . ?
C26B C49B C50B 107.3(7) . . ?
C48B C49B C26B 122.9(10) . . ?
C48B C49B C50B 120.5(10) . . ?
C28B C50B C49B 109.3(7) . . ?
C51B C50B C28B 117.8(10) . . ?
C51B C50B C49B 122.4(10) . . ?
C50B C51B C52B 121.5(10) . . ?
C50B C51B C71B 116.3(9) . . ?
C52B C51B C71B 114.6(10) . . ?
C51B C52B C30B 120.3(10) . . ?
C51B C52B C53B 125.5(10) . . ?
C53B C52B C30B 106.0(7) . . ?
C52B C53B C32B 109.2(7) . . ?
C54B C53B C32B 121.8(10) . . ?
C54B C53B C52B 118.1(10) . . ?
C53B C54B C72B 118.9(9) . . ?
C55B C54B C53B 116.2(9) . . ?
C55B C54B C72B 117.7(9) . . ?
C54B C55B C56B 122.5(10) . . ?
C54B C55B C75B 119.6(10) . . ?
C75B C55B C56B 108.5(7) . . ?
C33B C56B C55B 121.4(10) . . ?
C33B C56B C57B 121.5(11) . . ?
C57B C56B C55B 108.1(7) . . ?
C56B C57B C36B 120.4(11) . . ?
C56B C57B C58B 108.2(7) . . ?
C58B C57B C36B 122.2(11) . . ?
C57B C58B C75B 107.7(7) . . ?
C59B C58B C57B 121.7(10) . . ?
C59B C58B C75B 122.5(10) . . ?
C58B C59B C60B 117.3(11) . . ?
C58B C59B C77B 118.4(10) . . ?
C77B C59B C60B 114.8(10) . . ?
C37B C60B C61B 107.4(7) . . ?
C59B C60B C37B 122.4(10) . . ?
C59B C60B C61B 122.8(11) . . ?
C39B C61B C60B 107.1(7) . . ?
C62B C61B C39B 119.6(10) . . ?
C62B C61B C60B 122.7(10) . . ?
C61B C62B C78B 113.6(9) . . ?
C63B C62B C61B 122.0(10) . . ?
C63B C62B C78B 116.3(10) . . ?
C62B C63B C41B 119.1(9) . . ?
C62B C63B C64B 124.2(10) . . ?
C64B C63B C41B 107.8(7) . . ?
C63B C64B C43B 108.5(7) . . ?
C65B C64B C43B 121.1(11) . . ?
C65B C64B C63B 121.0(11) . . ?
C64B C65B C66B 118.8(10) . . ?
C64B C65B C79B 119.3(10) . . ?
C66B C65B C79B 113.8(9) . . ?
C45B C66B C65B 121.5(10) . . ?
C45B C66B C67B 108.9(7) . . ?
C67B C66B C65B 120.7(10) . . ?
C47B C67B C68B 118.2(10) . . ?
C66B C67B C47B 107.5(7) . . ?
C66B C67B C68B 127.4(10) . . ?
C67B C68B C80B 111.6(10) . . ?
C69B C68B C67B 119.8(11) . . ?
C69B C68B C80B 119.5(12) . . ?
C68B C69B C70B 119.8(11) . . ?
C68B C69B C73B 120.5(12) . . ?
C70B C69B C73B 107.1(7) . . ?
C48B C70B C69B 121.7(10) . . ?
C71B C70B C48B 120.6(12) . . ?
C71B C70B C69B 108.9(7) . . ?
C70B C71B C51B 122.7(11) . . ?
C70B C71B C72B 107.3(7) . . ?
C72B C71B C51B 123.0(11) . . ?
C71B C72B C54B 119.7(10) . . ?
C73B C72B C54B 122.2(10) . . ?
C73B C72B C71B 110.0(7) . . ?
C72B C73B C69B 106.8(7) . . ?
C72B C73B C74B 121.3(11) . . ?
C74B C73B C69B 121.0(10) . . ?
C73B C74B C75B 114.8(10) . . ?
C73B C74B C76B 117.8(9) . . ?
C75B C74B C76B 114.9(9) . . ?
C55B C75B C58B 107.5(7) . . ?
C55B C75B C74B 124.3(10) . . ?
C74B C75B C58B 121.1(9) . . ?
C77B C76B C74B 122.1(9) . . ?
C80B C76B C74B 121.2(9) . . ?
C80B C76B C77B 109.5(7) . . ?
C59B C77B C76B 120.8(10) . . ?
C59B C77B C78B 122.8(10) . . ?
C76B C77B C78B 107.2(7) . . ?
C62B C78B C77B 123.0(9) . . ?
C62B C78B C79B 121.1(10) . . ?
C77B C78B C79B 107.3(7) . . ?
C65B C79B C78B 118.0(9) . . ?
C80B C79B C65B 125.1(10) . . ?
C80B C79B C78B 107.7(7) . . ?
C76B C80B C68B 119.9(10) . . ?
C76B C80B C79B 108.2(7) . . ?
C79B C80B C68B 121.3(10) . . ?
C21D N1D C20D 126.6(4) . . ?
C24D N1D C20D 123.7(4) . . ?
C24D N1D C21D 108.9(3) . . ?
C25D N2D C7D 117.2(4) . . ?
C28D N2D C7D 133.5(4) . . ?
C28D N2D C25D 108.6(3) . . ?
C29D N3D C8D 129.0(4) . . ?
C29D N3D C32D 108.8(4) . . ?
C32D N3D C8D 121.2(4) . . ?
C33D N4D C10D 118.6(5) . . ?
C36D N4D C10D 131.2(4) . . ?
C36D N4D C33D 108.7(4) . . ?
C37D N5D C11D 130.5(5) . . ?
C40D N5D C11D 120.6(5) . . ?
C40D N5D C37D 107.4(4) . . ?
C41D N6D C13D 116.0(5) . . ?
C44D N6D C13D 132.7(5) . . ?
C44D N6D C41D 109.3(4) . . ?
C45D N7D C14D 127.2(5) . . ?
C48D N7D C14D 121.8(5) . . ?
C48D N7D C45D 110.0(4) . . ?
C49D N8D C16D 118.8(5) . . ?
C49D N8D C52D 108.8(4) . . ?
C52D N8D C16D 131.6(5) . . ?
C53D N9D C17D 127.5(5) . . ?
C56D N9D C17D 122.0(5) . . ?
C56D N9D C53D 109.3(4) . . ?
C57D N10D C19D 118.3(4) . . ?
C57D N10D C60D 107.7(4) . . ?
C60D N10D C19D 131.7(4) . . ?
C2D C1D C9D 122.3(11) . . ?
C5D C1D C2D 109.2(8) . . ?
C5D C1D C9D 125.9(11) . . ?
C3D C2D C1D 106.5(8) . . ?
C12D C2D C1D 125.5(11) . . ?
C12D C2D C3D 124.8(11) . . ?
C2D C3D C15D 125.0(12) . . ?
C4D C3D C2D 109.0(8) . . ?
C4D C3D C15D 123.0(12) . . ?
C3D C4D C5D 107.3(8) . . ?
C18D C4D C3D 125.6(11) . . ?
C18D C4D C5D 124.2(11) . . ?
C1D C5D C4D 108.0(8) . . ?
C1D C5D C6D 124.2(12) . . ?
C6D C5D C4D 124.7(11) . . ?
C5D C6D C7D 112.7(8) . . ?
C5D C6D C20D 112.7(8) . . ?
C20D C6D C7D 134.4(7) . . ?
N2D C7D C6D 117.2(7) . . ?
C8D C7D N2D 120.4(7) . . ?
C8D C7D C6D 122.4(7) . . ?
N3D C8D C9D 116.3(8) . . ?
C7D C8D N3D 120.7(7) . . ?
C7D C8D C9D 123.0(8) . . ?
C1D C9D C8D 110.7(9) . . ?
C1D C9D C10D 115.2(7) . . ?
C10D C9D C8D 133.7(8) . . ?
N4D C10D C9D 119.2(7) . . ?
N4D C10D C11D 120.1(7) . . ?
C9D C10D C11D 120.8(7) . . ?
N5D C11D C10D 118.0(7) . . ?
N5D C11D C12D 121.0(8) . . ?
C12D C11D C10D 120.9(8) . . ?
C2D C12D C11D 114.8(8) . . ?
C2D C12D C13D 113.4(9) . . ?
C11D C12D C13D 131.5(9) . . ?
N6D C13D C12D 117.8(9) . . ?
C14D C13D N6D 121.0(7) . . ?
C14D C13D C12D 121.2(9) . . ?
N7D C14D C13D 119.0(8) . . ?
N7D C14D C15D 118.0(8) . . ?
C13D C14D C15D 123.0(9) . . ?
C3D C15D C14D 111.1(9) . . ?
C3D C15D C16D 113.2(8) . . ?
C16D C15D C14D 135.5(8) . . ?
C15D C16D N8D 116.3(8) . . ?
C15D C16D C17D 123.3(7) . . ?
C17D C16D N8D 120.4(7) . . ?
N9D C17D C18D 118.2(7) . . ?
C16D C17D N9D 120.2(7) . . ?
C16D C17D C18D 121.6(8) . . ?
C4D C18D C17D 112.3(8) . . ?
C4D C18D C19D 113.0(8) . . ?
C19D C18D C17D 134.3(8) . . ?
N10D C19D C18D 117.3(7) . . ?
N10D C19D C20D 121.5(7) . . ?
C20D C19D C18D 121.2(7) . . ?
N1D C20D C19D 119.0(7) . . ?
C6D C20D N1D 117.8(7) . . ?
C6D C20D C19D 123.3(7) . . ?
C22D C21D N1D 107.9(4) . . ?
C21D C22D C23D 107.9(4) . . ?
C24D C23D C22D 107.6(4) . . ?
C23D C24D N1D 107.7(4) . . ?
C26D C25D N2D 108.2(3) . . ?
C25D C26D C27D 107.2(3) . . ?
C28D C27D C26D 108.1(3) . . ?
C27D C28D N2D 107.8(3) . . ?
C30D C29D N3D 107.1(4) . . ?
C29D C30D C31D 108.4(4) . . ?
C32D C31D C30D 107.7(4) . . ?
C31D C32D N3D 108.1(4) . . ?
C34D C33D N4D 108.2(5) . . ?
C33D C34D C35D 107.5(5) . . ?
C36D C35D C34D 108.4(5) . . ?
C35D C36D N4D 107.2(5) . . ?
C38D C37D N5D 108.5(5) . . ?
C37D C38D C39D 107.5(5) . . ?
C40D C39D C38D 107.6(5) . . ?
C39D C40D N5D 108.9(4) . . ?
C42D C41D N6D 107.4(5) . . ?
C41D C42D C43D 108.4(4) . . ?
C44D C43D C42D 107.6(5) . . ?
N6D C44D C43D 107.2(5) . . ?
C46D C45D N7D 106.8(5) . . ?
C45D C46D C47D 108.5(4) . . ?
C48D C47D C46D 108.2(5) . . ?
C47D C48D N7D 106.5(5) . . ?
C50D C49D N8D 107.9(5) . . ?
C49D C50D C51D 107.4(4) . . ?
C52D C51D C50D 108.7(4) . . ?
C51D C52D N8D 107.2(5) . . ?
C54D C53D N9D 107.4(5) . . ?
C53D C54D C55D 107.9(5) . . ?
C56D C55D C54D 107.9(5) . . ?
C55D C56D N9D 107.5(5) . . ?
C58D C57D N10D 108.1(4) . . ?
C57D C58D C59D 107.6(4) . . ?
C60D C59D C58D 108.3(4) . . ?
C59D C60D N10D 108.3(4) . . ?
C21C N1C C20C 122.5(4) . . ?
C24C N1C C20C 128.4(4) . . ?
C24C N1C C21C 108.7(3) . . ?
C25C N2C C7C 123.7(4) . . ?
C28C N2C C7C 126.6(4) . . ?
C28C N2C C25C 109.3(3) . . ?
C29C N3C C8C 123.5(4) . . ?
C32C N3C C8C 128.7(4) . . ?
C32C N3C C29C 107.6(4) . . ?
C33C N4C C10C 124.3(4) . . ?
C33C N4C C36C 108.7(4) . . ?
C36C N4C C10C 126.5(4) . . ?
C37C N5C C11C 123.2(4) . . ?
C40C N5C C11C 128.0(4) . . ?
C40C N5C C37C 108.3(4) . . ?
C41C N6C C13C 125.9(4) . . ?
C41C N6C C44C 109.3(3) . . ?
C44C N6C C13C 124.7(3) . . ?
C45C N7C C14C 121.0(4) . . ?
C48C N7C C14C 129.5(3) . . ?
C48C N7C C45C 108.9(3) . . ?
C49C N8C C16C 126.3(3) . . ?
C52C N8C C16C 124.7(4) . . ?
C52C N8C C49C 108.6(3) . . ?
C53C N9C C17C 125.2(4) . . ?
C53C N9C C56C 108.3(4) . . ?
C56C N9C C17C 126.3(4) . . ?
C57C N10C C19C 125.3(4) . . ?
C57C N10C C60C 109.2(4) . . ?
C60C N10C C19C 125.2(4) . . ?
C5C C1C C2C 108.1(4) . . ?
C5C C1C C9C 127.0(4) . . ?
C9C C1C C2C 122.6(5) . . ?
C1C C2C C3C 107.1(4) . . ?
C12C C2C C1C 126.0(5) . . ?
C12C C2C C3C 124.0(5) . . ?
C4C C3C C2C 107.0(4) . . ?
C15C C3C C2C 125.3(5) . . ?
C15C C3C C4C 125.1(5) . . ?
C5C C4C C3C 107.8(4) . . ?
C5C C4C C18C 126.5(4) . . ?
C18C C4C C3C 123.0(5) . . ?
C1C C5C C4C 109.9(4) . . ?
C1C C5C C6C 123.2(5) . . ?
C4C C5C C6C 124.2(5) . . ?
C5C C6C C7C 113.9(4) . . ?
C5C C6C C20C 113.0(4) . . ?
C20C C6C C7C 132.7(4) . . ?
N2C C7C C8C 117.0(4) . . ?
C6C C7C N2C 121.1(4) . . ?
C6C C7C C8C 121.8(4) . . ?
N3C C8C C7C 118.2(4) . . ?
N3C C8C C9C 120.5(5) . . ?
C9C C8C C7C 121.3(4) . . ?
C1C C9C C8C 112.0(5) . . ?
C1C C9C C10C 114.9(4) . . ?
C10C C9C C8C 132.7(5) . . ?
N4C C10C C9C 121.4(4) . . ?
N4C C10C C11C 117.3(4) . . ?
C9C C10C C11C 121.3(4) . . ?
N5C C11C C10C 117.6(4) . . ?
C12C C11C N5C 121.2(4) . . ?
C12C C11C C10C 121.1(4) . . ?
C2C C12C C11C 113.2(4) . . ?
C2C C12C C13C 113.6(5) . . ?
C11C C12C C13C 133.1(4) . . ?
N6C C13C C12C 121.2(4) . . ?
N6C C13C C14C 117.2(4) . . ?
C12C C13C C14C 121.6(4) . . ?
N7C C14C C13C 117.0(4) . . ?
N7C C14C C15C 121.8(5) . . ?
C15C C14C C13C 121.1(4) . . ?
C3C C15C C14C 113.2(5) . . ?
C3C C15C C16C 114.7(4) . . ?
C16C C15C C14C 131.7(4) . . ?
N8C C16C C15C 121.7(4) . . ?
N8C C16C C17C 117.7(4) . . ?
C15C C16C C17C 120.5(4) . . ?
N9C C17C C16C 117.0(4) . . ?
N9C C17C C18C 121.9(4) . . ?
C18C C17C C16C 121.0(4) . . ?
C4C C18C C17C 115.1(4) . . ?
C4C C18C C19C 111.7(4) . . ?
C17C C18C C19C 132.6(4) . . ?
N10C C19C C18C 120.0(4) . . ?
N10C C19C C20C 118.3(4) . . ?
C18C C19C C20C 121.7(4) . . ?
N1C C20C C19C 115.9(4) . . ?
C6C C20C N1C 122.3(4) . . ?
C6C C20C C19C 121.7(4) . . ?
C22C C21C N1C 108.1(4) . . ?
C21C C22C C23C 107.7(4) . . ?
C24C C23C C22C 107.8(4) . . ?
C23C C24C N1C 107.6(4) . . ?
C26C C25C N2C 107.7(4) . . ?
C25C C26C C27C 107.4(4) . . ?
C28C C27C C26C 108.5(4) . . ?
C27C C28C N2C 107.1(4) . . ?
C30C C29C N3C 108.0(5) . . ?
C29C C30C C31C 108.4(5) . . ?
C32C C31C C30C 107.2(5) . . ?
C31C C32C N3C 108.8(5) . . ?
C34C C33C N4C 107.7(6) . . ?
C33C C34C C35C 108.6(6) . . ?
C36C C35C C34C 108.3(6) . . ?
C35C C36C N4C 106.7(6) . . ?
C38C C37C N5C 108.3(4) . . ?
C37C C38C C39C 107.6(4) . . ?
C40C C39C C38C 107.7(4) . . ?
C39C C40C N5C 108.2(4) . . ?
C42C C41C N6C 108.0(4) . . ?
C41C C42C C43C 108.1(4) . . ?
C44C C43C C42C 107.0(4) . . ?
C43C C44C N6C 107.6(4) . . ?
C46C C45C N7C 107.8(4) . . ?
C45C C46C C47C 107.6(4) . . ?
C48C C47C C46C 108.0(4) . . ?
C47C C48C N7C 107.7(4) . . ?
C50C C49C N8C 107.6(4) . . ?
C49C C50C C51C 108.2(4) . . ?
C52C C51C C50C 107.7(4) . . ?
C51C C52C N8C 107.9(4) . . ?
C54C C53C N9C 108.1(4) . . ?
C53C C54C C55C 107.3(4) . . ?
C56C C55C C54C 108.1(4) . . ?
C55C C56C N9C 108.2(4) . . ?
N10C C57C C58C 107.5(4) . . ?
C57C C58C C59C 108.1(5) . . ?
C60C C59C C58C 107.8(4) . . ?
C59C C60C N10C 107.4(4) . . ?
Sc1 N1 Sc2 106.5(2) . . ?
Sc1 N1 Sc3 122.7(2) . . ?
Sc3 N1 Sc2 125.5(2) . . ?
Sc4 N1 Sc5 131.1(2) . . ?
Sc6 N1 Sc4 115.8(3) . . ?
Sc6 N1 Sc5 107.5(2) . . ?
Sc8 N1 Sc7 125.0(3) . . ?
Sc9 N1 Sc7 109.0(5) . . ?
Sc9 N1 Sc8 112.7(4) . . ?
Sc10 N1 Sc11 111.2(5) . . ?
Sc10 N1 Sc12 127.6(7) . . ?
Sc12 N1 Sc11 115.1(6) . . ?
N1 Sc1 Sc2 37.42(12) . . ?
N1 Sc1 Sc3 29.14(14) . . ?
Sc2 Sc1 Sc3 64.88(11) . . ?
N1 Sc2 Sc1 36.11(11) . . ?
N1 Sc2 Sc3 27.24(13) . . ?
Sc1 Sc2 Sc3 61.66(10) . . ?
N1 Sc3 Sc1 28.18(12) . . ?
N1 Sc3 Sc2 27.25(13) . . ?
Sc1 Sc3 Sc2 53.47(8) . . ?
N1 Sc4 Sc6 31.75(14) . . ?
N1 Sc5 Sc6 35.14(14) . . ?
N1 Sc6 Sc4 32.48(14) . . ?
N1 Sc6 Sc5 37.31(16) . . ?
Sc5 Sc6 Sc4 68.15(11) . . ?
N1 Sc7 Sc8 27.28(16) . . ?
N1 Sc7 Sc9 34.4(3) . . ?
Sc9 Sc7 Sc8 57.2(3) . . ?
N1 Sc8 Sc7 27.73(16) . . ?
N1 Sc8 Sc9 32.9(2) . . ?
Sc9 Sc8 Sc7 55.9(2) . . ?
N1 Sc9 Sc7 36.6(3) . . ?
N1 Sc9 Sc8 34.4(3) . . ?
Sc7 Sc9 Sc8 66.9(3) . . ?
N1 Sc10 Sc11 36.2(3) . . ?
N1 Sc10 Sc12 26.5(4) . . ?
Sc11 Sc10 Sc12 60.5(4) . . ?
N1 Sc11 Sc10 32.6(3) . . ?
N1 Sc11 Sc12 31.1(3) . . ?
Sc10 Sc11 Sc12 62.1(4) . . ?
N1 Sc12 Sc10 25.9(3) . . ?
N1 Sc12 Sc11 33.7(4) . . ?
Sc11 Sc12 Sc10 57.5(3) . . ?
C2E C1E C5E 107.7(11) . . ?
C9E C1E C2E 122.9(14) . . ?
C9E C1E C5E 126.3(14) . . ?
C1E C2E C3E 107.4(11) . . ?
C12E C2E C1E 125.5(15) . . ?
C12E C2E C3E 124.7(15) . . ?
C4E C3E C2E 107.1(11) . . ?
C15E C3E C2E 123.6(15) . . ?
C15E C3E C4E 125.9(14) . . ?
C5E C4E C3E 109.8(11) . . ?
C5E C4E C18E 123.8(15) . . ?
C18E C4E C3E 124.3(14) . . ?
C4E C5E C1E 108.0(11) . . ?
C6E C5E C1E 122.4(15) . . ?
C6E C5E C4E 126.2(16) . . ?
C5E C6E C7E 112.8(11) . . ?
C5E C6E C20E 112.2(11) . . ?
C20E C6E C7E 134.7(9) . . ?
C8E C7E C6E 124.5(10) . . ?
C7E C8E C9E 122.8(10) . . ?
C1E C9E C8E 110.1(10) . . ?
C1E C9E C10E 111.8(10) . . ?
C10E C9E C8E 137.8(10) . . ?
C11E C10E C9E 123.8(11) . . ?
C10E C11E C12E 122.0(10) . . ?
C2E C12E C11E 113.0(10) . . ?
C2E C12E C13E 112.5(12) . . ?
C11E C12E C13E 134.1(10) . . ?
C14E C13E C12E 123.5(12) . . ?
C13E C14E C15E 121.4(10) . . ?
C3E C15E C14E 113.4(11) . . ?
C3E C15E C16E 111.9(10) . . ?
C14E C15E C16E 134.3(9) . . ?
C17E C16E C15E 122.5(10) . . ?
C16E C17E C18E 121.9(10) . . ?
C4E C18E C17E 112.7(10) . . ?
C4E C18E C19E 111.9(11) . . ?
C17E C18E C19E 134.9(10) . . ?
C20E C19E C18E 121.6(11) . . ?
C19E C20E C6E 123.3(10) . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 0 1 1.477
-5 -4 7 20.501
-5 -3 7 19.151

_platon_squeeze_details          
;
TITL 20190329_sc1-1_a.res in P-1
CELL   14.4545   17.5373   30.8351     96.36    101.78     96.18
SPGR P-1
# Solvent Accessible Volume =      1627
# Electrons Found in S.A.V. =       439
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.878 0.639 0.369 !       4.46 eA-3
C102 0.941 0.608 0.342 !       4.32 eA-3
C103 0.812 0.671 0.346 !       4.04 eA-3
C104 0.889 0.642 0.414 !       3.98 eA-3
C105 0.051 0.407 0.233 !       3.68 eA-3
C106 0.972 0.447 0.465 !       3.60 eA-3
C107 0.906 0.469 0.483 !       3.55 eA-3
C108 0.131 0.486 0.297 !       3.54 eA-3
C109 0.116 0.419 0.322 !       3.50 eA-3
C110 0.859 0.643 0.274 !       3.47 eA-3
C111 0.069 0.359 0.297 !       3.38 eA-3
C112 0.932 0.605 0.303 !       3.35 eA-3
C113 0.797 0.671 0.299 !       3.35 eA-3
C114 0.039 0.344 0.251 !       3.31 eA-3
C115 0.065 0.478 0.481 !       3.22 eA-3
C116 0.080 0.451 0.245 !       3.16 eA-3
C117 0.978 0.642 0.181 !       3.01 eA-3
C118 0.172 0.549 0.312 !       2.94 eA-3
C119 0.020 0.715 0.168 !       2.86 eA-3
C120 0.874 0.631 0.109 !       2.78 eA-3
C121 0.906 0.588 0.155 !       2.74 eA-3
C122 0.983 0.734 0.131 !       2.66 eA-3
C123 0.963 0.561 0.365 !       2.53 eA-3
C124 0.144 0.473 0.048 !       2.47 eA-3
C125 0.177 0.467 0.134 !       2.46 eA-3
C126 0.158 0.438 0.104 !       2.46 eA-3
C127 0.181 0.581 0.114 !       2.37 eA-3
C128 0.200 0.546 0.143 !       2.27 eA-3
C129 0.155 0.548 0.064 !       2.14 eA-3
C130 0.944 0.671 0.145 !       2.13 eA-3
C131 0.910 0.689 0.098 !       2.08 eA-3
C132 0.919 0.547 0.446 !       2.07 eA-3
C133 0.863 0.510 0.168 !       1.94 eA-3
C134 0.916 0.594 0.392 !       1.91 eA-3
C135 0.844 0.529 0.153 !       1.89 eA-3
C136 0.824 0.565 0.111 !       1.74 eA-3
C137 0.956 0.504 0.439 !       1.64 eA-3
C138 0.988 0.653 0.214 !       1.63 eA-3
C139 0.137 0.479 0.449 !       1.62 eA-3
Q140 0.645 0.642 0.222 !       1.45 eA-3
Q141 0.250 0.457 0.095 !       1.44 eA-3
C142 0.894 0.575 0.197 !       1.41 eA-3
C143 0.889 0.657 0.315 !       1.41 eA-3
C144 0.148 0.469 0.367 !       1.40 eA-3
C145 0.130 0.518 0.114 !       1.33 eA-3
Q146 0.268 0.527 0.118 !       1.32 eA-3
Q147 0.661 0.608 0.272 !       1.28 eA-3
C148 0.988 0.483 0.402 !       1.25 eA-3
Q149 0.579 0.573 0.211 !       1.17 eA-3
Q150 0.638 0.613 0.185 !       1.16 eA-3
Q151 0.616 0.579 0.164 !       1.12 eA-3
Q152 0.343 0.170 0.459 !       1.09 eA-3
Q153 0.274 0.029 0.396 !       1.00 eA-3
Q154 0.542 0.176 0.491 !       0.99 eA-3
Q155 0.605 0.036 0.454 !       0.99 eA-3
Q156 0.490 0.252 0.499 !       0.91 eA-3
C157 1.000 0.500 0.000 !       0.89 eA-3
Q158 0.419 0.420 0.351 !       0.87 eA-3
Q159 0.623 0.080 0.311 !       0.87 eA-3
Q160 0.311 0.368 0.207 !       0.86 eA-3
Q161 0.455 0.041 0.275 !       0.82 eA-3
Q162 0.439 0.948 0.398 !       0.82 eA-3
Q163 0.316 0.529 0.238 !       0.80 eA-3
Q164 0.469 0.355 0.301 !       0.77 eA-3
Q165 0.956 0.441 0.423 !       0.77 eA-3
Q166 0.635 0.509 0.275 !       0.74 eA-3
Q167 0.624 0.174 0.373 !       0.74 eA-3
Q168 0.403 0.294 0.377 !       0.73 eA-3
Q169 0.604 0.452 0.194 !       0.70 eA-3
Q170 0.236 0.160 0.420 !       0.69 eA-3
Q171 0.293 0.309 0.305 !       0.69 eA-3
Q172 0.501 0.506 0.304 !       0.67 eA-3
C173 0.037 0.438 0.185 !       0.66 eA-3
Q174 0.611 0.949 0.423 !       0.66 eA-3
Q175 0.792 0.232 0.241 !       0.66 eA-3
Q176 0.463 0.479 0.226 !       0.65 eA-3
Q177 0.285 0.354 0.274 !       0.65 eA-3
Q178 0.526 0.152 0.273 !       0.64 eA-3
Q179 0.661 0.126 0.190 !       0.64 eA-3
Q180 0.793 0.191 0.270 !       0.63 eA-3
Q181 0.824 0.316 0.315 !       0.63 eA-3
Q182 0.335 0.918 0.357 !       0.63 eA-3
Q183 0.755 0.173 0.335 !       0.63 eA-3
Q184 0.455 0.398 0.157 !       0.63 eA-3
Q185 0.260 0.252 0.208 !       0.62 eA-3
Q186 0.574 0.041 0.237 !       0.61 eA-3
Q187 0.483 0.095 0.346 !       0.61 eA-3
Q188 0.279 0.953 0.359 !       0.61 eA-3
Q189 0.270 0.220 0.293 !       0.59 eA-3
C190 0.947 0.670 0.365 !       0.59 eA-3
Q191 0.577 0.299 0.211 !       0.58 eA-3
Q192 0.797 0.480 0.186 !       0.57 eA-3
Q193 0.685 0.252 0.163 !       0.56 eA-3
C194 0.857 0.625 0.236 !       0.56 eA-3
Q195 0.436 0.347 0.254 !       0.54 eA-3
Q196 0.326 0.193 0.316 !       0.53 eA-3
C197 0.117 0.604 0.134 !       0.53 eA-3
Q198 0.551 0.939 0.390 !       0.52 eA-3
Q199 0.364 0.440 0.217 !       0.52 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 -0.005 1607 439 ' '
2 0.186 0.045 0.690 11 0 ' '
3 0.814 0.955 0.309 11 0 ' '

_platon_squeeze_void_probe_radius 1.20

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.797
_oxdiff_exptl_absorpt_empirical_full_min 0.431
####################################################################### 
# 
# 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_ScOCH3-2
_database_code_depnum_ccdc_archive 'CCDC 2049233'
loop_
_audit_author_name
_audit_author_address
'Yajing Hu'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2020-12-09 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;
_audit_creation_date             2019-07-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C82 H6 N O2 Sc3, 1.5(C60 H40 N10), 0.5(C53.84 H40 N10), 0.15(C20), C7 H8'
_chemical_formula_sum            'C209 H94 N21 O2 Sc3'
_chemical_formula_weight         3065.93
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 '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 0.0080 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2990 0.4540 '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                   14.4947(8)
_cell_length_b                   31.8931(18)
_cell_length_c                   32.660(2)
_cell_angle_alpha                91.0770(10)
_cell_angle_beta                 95.165(2)
_cell_angle_gamma                101.8990(10)
_cell_volume                     14703.0(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.52
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6296
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1465
_diffrn_reflns_av_unetI/netI     0.1139
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            148925
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        25.439
_diffrn_reflns_theta_max         25.439
_diffrn_reflns_theta_min         0.683
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77491
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                24029
_reflns_number_total             39461
_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       'SAINT V8.35A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.35A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.209
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4374
_refine_ls_number_reflns         39461
_refine_ls_number_restraints     3680
_refine_ls_R_factor_all          0.2169
_refine_ls_R_factor_gt           0.1613
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1500P)²+250.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3808
_refine_ls_wR_factor_ref         0.4173
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C3C-C15C
 1.38 with sigma of 0.02
 C5C-C20C = C10H-C11H
 1.42 with sigma of 0.02
 C1E-C2E \\sim C2E-C3E \\sim C3E-C4E \\sim C4E-C5E \\sim C5E-C1E
 with sigma of 0.02
 C1E-C3E \\sim C1E-C4E \\sim C2E-C4E \\sim C2E-C5E \\sim C3E-C5E
 with sigma of 0.02
 C9E-C10E \\sim C9E-C8E \\sim C9E-C1E
 with sigma of 0.02
 C12E-C11E \\sim C12E-C13E \\sim C12E-C2E
 with sigma of 0.02
 C15E-C14E \\sim C15E-C16E \\sim C15E-C3E
 with sigma of 0.02
 C18E-C17E \\sim C18E-C19E \\sim C18E-C4E
 with sigma of 0.02
 C6E-C5E \\sim C6E-C7E \\sim C6E-C20E
 with sigma of 0.02
 C1F-C2F \\sim C2F-C3F \\sim C3F-C4F \\sim C4F-C5F \\sim C5F-C1F
 with sigma of 0.02
 C1F-C3F \\sim C1F-C4F \\sim C2F-C4F \\sim C2F-C5F \\sim C3F-C5F
 with sigma of 0.02
 C9F-C10F \\sim C9F-C8F \\sim C9F-C1F
 with sigma of 0.02
 C12F-C11F \\sim C12F-C13F \\sim C12F-C2F
 with sigma of 0.02
 C15F-C14F \\sim C15F-C16F \\sim C15F-C3F
 with sigma of 0.02
 C18F-C17F \\sim C18F-C19F \\sim C18F-C4F
 with sigma of 0.02
 C6F-C5F \\sim C6F-C7F \\sim C6F-C20F
 with sigma of 0.02
3. Restrained planarity
 C1F, C2F, C9F, C10F, C11F, C12F
 with sigma of 0.1
 C2F, C3F, C12F, C13F, C14F, C15F
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Sc1A \\sim Sc2A \\sim Sc3A \\sim Sc4A \\sim Sc5A \\sim Sc6A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
O1A \\sim O2A \\sim C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim
C7A \\sim C8A \\sim C9A \\sim C10A \\sim C11A \\sim C12A \\sim C13A \\sim C14A
\\sim C15A \\sim C16A \\sim C17A \\sim C18A \\sim C19A \\sim C20A \\sim C21A
\\sim C22A \\sim C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A \\sim C28A
\\sim C29A \\sim C30A \\sim C31A \\sim C32A \\sim C33A \\sim C34A \\sim C35A
\\sim C36A \\sim C37A \\sim C38A \\sim C39A \\sim C40A \\sim C41A \\sim C42A
\\sim C43A \\sim C44A \\sim C45A \\sim C46A \\sim C47A \\sim C48A \\sim C49A
\\sim C50A \\sim C51A \\sim C52A \\sim C53A \\sim C54A \\sim C55A \\sim C56A
\\sim C57A \\sim C58A \\sim C59A \\sim C60A \\sim C61A \\sim C62A \\sim C63A
\\sim C64A \\sim C65A \\sim C66A \\sim C67A \\sim C68A \\sim C69A \\sim C70A
\\sim C71A \\sim C72A \\sim C73A \\sim C74A \\sim C75A \\sim C76A \\sim C77A
\\sim C78A \\sim C79A \\sim C80A \\sim C81A \\sim C82A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
Sc1C \\sim Sc2C \\sim Sc3C \\sim Sc4C \\sim Sc5C \\sim Sc6C: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
O1C \\sim O2C \\sim C1C \\sim C2C \\sim C3C \\sim C4C \\sim C5C \\sim C6C \\sim
C7C \\sim C8C \\sim C9C \\sim C10C \\sim C11C \\sim C12C \\sim C13C \\sim C14C
\\sim C15C \\sim C16C \\sim C17C \\sim C18C \\sim C19C \\sim C20C \\sim C21C
\\sim C22C \\sim C23C \\sim C24C \\sim C25C \\sim C26C \\sim C27C \\sim C28C
\\sim C29C \\sim C30C \\sim C31C \\sim C32C \\sim C33C \\sim C34C \\sim C35C
\\sim C36C \\sim C37C \\sim C38C \\sim C39C \\sim C40C \\sim C41C \\sim C42C
\\sim C43C \\sim C44C \\sim C45C \\sim C46C \\sim C47C \\sim C48C \\sim C49C
\\sim C50C \\sim C51C \\sim C52C \\sim C53C \\sim C54C \\sim C55C \\sim C56C
\\sim C57C \\sim C58C \\sim C59C \\sim C60C \\sim C61C \\sim C62C \\sim C63C
\\sim C64C \\sim C65C \\sim C66C \\sim C67C \\sim C68C \\sim C69C \\sim C70C
\\sim C71C \\sim C72C \\sim C73C \\sim C74C \\sim C75C \\sim C76C \\sim C77C
\\sim C78C \\sim C79C \\sim C80C \\sim C81C \\sim C82C: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
N1E \\sim N2E \\sim N3E \\sim N4E \\sim N5E \\sim N6E \\sim N7E \\sim N8E \\sim
N9E \\sim N10E \\sim C1E \\sim C2E \\sim C3E \\sim C4E \\sim C5E \\sim C6E
\\sim C7E \\sim C8E \\sim C9E \\sim C10E \\sim C11E \\sim C12E \\sim C13E \\sim
C14E \\sim C15E \\sim C16E \\sim C17E \\sim C18E \\sim C19E \\sim C20E \\sim
C21E \\sim C22E \\sim C23E \\sim C24E \\sim C25E \\sim C26E \\sim C27E \\sim
C28E \\sim C29E \\sim C30E \\sim C31E \\sim C32E \\sim C33E \\sim C34E \\sim
C35E \\sim C36E \\sim C37E \\sim C38E \\sim C39E \\sim C40E \\sim C41E \\sim
C42E \\sim C43E \\sim C44E \\sim C45E \\sim C46E \\sim C47E \\sim C48E \\sim
C49E \\sim C50E \\sim C51E \\sim C52E \\sim C53E \\sim C54E \\sim C55E \\sim
C56E \\sim C57E \\sim C58E \\sim C59E \\sim C60E: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01
C1F \\sim C2F \\sim C3F \\sim C4F \\sim C5F \\sim C6F \\sim C7F \\sim C8F \\sim
C9F \\sim C10F \\sim C11F \\sim C12F \\sim C13F \\sim C14F \\sim C15F \\sim
C16F \\sim C17F \\sim C18F \\sim C19F \\sim C20F: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01
N1G \\sim N2G \\sim N3G \\sim N4G \\sim N5G \\sim N6G \\sim N7G \\sim N8G \\sim
N9G \\sim N10G \\sim C1G \\sim C2G \\sim C3G \\sim C4G \\sim C5G \\sim C6G
\\sim C7G \\sim C8G \\sim C9G \\sim C10G \\sim C11G \\sim C12G \\sim C13G \\sim
C14G \\sim C15G \\sim C16G \\sim C17G \\sim C18G \\sim C19G \\sim C20G \\sim
C21G \\sim C22G \\sim C23G \\sim C24G \\sim C25G \\sim C26G \\sim C27G \\sim
C28G \\sim C29G \\sim C30G \\sim C31G \\sim C32G \\sim C33G \\sim C34G \\sim
C35G \\sim C36G \\sim C37G \\sim C38G \\sim C39G \\sim C40G \\sim C41G \\sim
C42G \\sim C43G \\sim C44G \\sim C45G \\sim C46G \\sim C47G \\sim C48G \\sim
C49G \\sim C50G \\sim C51G \\sim C52G \\sim C53G \\sim C54G \\sim C55G \\sim
C56G \\sim C57G \\sim C58G \\sim C59G \\sim C60G: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01
N1H \\sim N2H \\sim N3H \\sim N4H \\sim N5H \\sim N6H \\sim N7H \\sim N8H \\sim
N9H \\sim N10H \\sim C1H \\sim C2H \\sim C3H \\sim C4H \\sim C5H \\sim C6H
\\sim C7H \\sim C8H \\sim C9H \\sim C10H \\sim C11H \\sim C12H \\sim C13H \\sim
C14H \\sim C15H \\sim C16H \\sim C17H \\sim C18H \\sim C19H \\sim C20H \\sim
C21H \\sim C22H \\sim C23H \\sim C24H \\sim C25H \\sim C26H \\sim C27H \\sim
C28H \\sim C29H \\sim C30H \\sim C31H \\sim C32H \\sim C33H \\sim C34H \\sim
C35H \\sim C36H \\sim C37H \\sim C38H \\sim C39H \\sim C40H \\sim C41H \\sim
C42H \\sim C43H \\sim C44H \\sim C45H \\sim C46H \\sim C47H \\sim C48H \\sim
C49H \\sim C50H \\sim C51H \\sim C52H \\sim C53H \\sim C54H \\sim C55H \\sim
C56H \\sim C57H \\sim C58H \\sim C59H \\sim C60H: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01
N1I \\sim N2I \\sim N3I \\sim N4I \\sim N5I \\sim N6I \\sim N7I \\sim N8I \\sim
N9I \\sim N10I \\sim C1I \\sim C2I \\sim C3I \\sim C4I \\sim C5I \\sim C6I
\\sim C7I \\sim C8I \\sim C9I \\sim C10I \\sim C11I \\sim C12I \\sim C13I \\sim
C14I \\sim C15I \\sim C16I \\sim C17I \\sim C18I \\sim C19I \\sim C20I \\sim
C21I \\sim C22I \\sim C23I \\sim C24I \\sim C25I \\sim C26I \\sim C27I \\sim
C28I \\sim C29I \\sim C30I \\sim C31I \\sim C32I \\sim C33I \\sim C34I \\sim
C35I \\sim C36I \\sim C37I \\sim C38I \\sim C39I \\sim C40I \\sim C41I \\sim
C42I \\sim C43I \\sim C44I \\sim C45I \\sim C46I \\sim C47I \\sim C48I \\sim
C49I \\sim C50I \\sim C51I \\sim C52I \\sim C53I \\sim C54I \\sim C55I \\sim
C56I \\sim C57I \\sim C58I \\sim C59I \\sim C60I: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01
Uanis(N9E) \\sim Ueq, Uanis(N4E) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
5. Others
 Sof(Sc4A)=Sof(Sc5A)=Sof(Sc6A)=1-FVAR(1)
 Sof(Sc1A)=Sof(Sc2A)=Sof(Sc3A)=FVAR(1)
 Sof(Sc4C)=Sof(Sc5C)=Sof(Sc6C)=1-FVAR(2)
 Sof(Sc1C)=Sof(Sc2C)=Sof(Sc3C)=FVAR(2)
 Sof(C1F)=Sof(C2F)=Sof(C3F)=Sof(C4F)=Sof(C5F)=Sof(C6F)=Sof(C7F)=Sof(C8F)=
 Sof(C9F)=Sof(C10F)=Sof(C11F)=Sof(C12F)=Sof(C13F)=Sof(C14F)=Sof(C15F)=Sof(C16F)=
 Sof(C17F)=Sof(C18F)=Sof(C19F)=Sof(C20F)=1-FVAR(3)
 Sof(C1E)=Sof(C2E)=Sof(C3E)=Sof(C4E)=Sof(C5E)=Sof(C6E)=Sof(C7E)=Sof(C8E)=
 Sof(C9E)=Sof(C10E)=Sof(C11E)=Sof(C12E)=Sof(C13E)=Sof(C14E)=Sof(C15E)=Sof(C16E)=
 Sof(C17E)=Sof(C18E)=Sof(C19E)=Sof(C20E)=FVAR(3)
6.a Aromatic/amide H refined with riding coordinates:
 C21I(H21I), C22I(H22I), C23I(H23I), C24I(H24I), C25I(H25I), C26I(H26I),
 C27I(H27I), C28I(H28I), C29I(H29I), C30I(H30I), C31I(H31I), C32I(H32I),
 C33I(H33I), C34I(H34I), C35I(H35I), C36I(H36I), C37I(H37I), C38I(H38I),
 C39I(H39I), C40I(H40I), C41I(H41I), C42I(H42I), C43I(H43I), C44I(H44I),
 C45I(H45I), C46I(H46I), C47I(H47I), C48I(H48I), C49I(H49I), C50I(H50I),
 C51I(H51I), C52I(H52I), C53I(H53I), C54I(H54I), C55I(H55I), C56I(H56I),
 C57I(H57I), C58I(H58I), C59I(H59I), C60I(H60I), C21H(H21H), C22H(H22H),
 C23H(H23H), C24H(H24H), C25H(H25H), C26H(H26H), C27H(H27H), C28H(H28H),
 C29H(H29H), C30H(H30H), C31H(H31H), C32H(H32H), C33H(H33H), C34H(H34H),
 C35H(H35H), C36H(H36H), C37H(H37H), C38H(H38H), C39H(H39H), C40H(H40H),
 C41H(H41H), C42H(H42H), C43H(H43H), C44H(H44H), C45H(H45H), C46H(H46H),
 C47H(H47H), C48H(H48H), C49H(H49H), C50H(H50H), C51H(H51H), C52H(H52H),
 C53H(H53H), C54H(H54H), C55H(H55H), C56H(H56H), C57H(H57H), C58H(H58H),
 C59H(H59H), C60H(H60H), C21E(H21E), C22E(H22E), C23E(H23E), C24E(H24E),
 C25E(H25E), C26E(H26E), C27E(H27E), C28E(H28E), C29E(H29E), C30E(H30E),
 C31E(H31E), C32E(H32E), C33E(H33E), C34E(H34E), C35E(H35E), C36E(H36E),
 C37E(H37E), C38E(H38E), C39E(H39E), C40E(H40E), C41E(H41E), C42E(H42E),
 C43E(H43E), C44E(H44E), C45E(H45E), C46E(H46E), C47E(H47E), C48E(H48E),
 C49E(H49E), C50E(H50E), C51E(H51E), C52E(H52E), C53E(H53E), C54E(H54E),
 C55E(H55E), C56E(H56E), C57E(H57E), C58E(H58E), C59E(H59E), C60E(H60E),
 C21G(H21G), C22G(H22G), C23G(H23G), C24G(H24G), C25G(H25G), C26G(H26G),
 C27G(H27G), C28G(H28G), C29G(H29G), C30G(H30G), C31G(H31G), C32G(H32G),
 C33G(H33G), C34G(H34G), C35G(H35G), C36G(H36G), C37G(H37G), C38G(H38G),
 C39G(H39G), C40G(H40G), C41G(H41G), C42G(H42G), C43G(H43G), C44G(H44G),
 C45G(H45G), C46G(H46G), C47G(H47G), C48G(H48G), C49G(H49G), C50G(H50G),
 C51G(H51G), C52G(H52G), C53G(H53G), C54G(H54G), C55G(H55G), C56G(H56G),
 C57G(H57G), C58G(H58G), C59G(H59G), C60G(H60G), C3S(H3S), C4S(H4S), C5S(H5S),
 C6S(H6S), C7S(H7S), C10S(H10S), C11S(H11S), C12S(H12S), C13S(H13S), C14S(H14S)
6.b Idealised Me refined as rotating group:
 C81A(H81A,H81B,H81C), C82A(H82A,H82B,H82C), C81C(H81D,H81E,H81F), C82C(H82D,
 H82E,H82F), C1S(H1SA,H1SB,H1SC), C8S(H8SA,H8SB,H8SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O1A O -0.0126(5) 0.6449(2) -0.0094(2) 0.100(2) Uani 1 1 d . U . . .
O2A O -0.1162(5) 0.6368(2) 0.0550(2) 0.092(2) Uani 1 1 d . U . . .
C1A C 0.0379(6) 0.6704(3) 0.0256(3) 0.0766(16) Uani 1 1 d . U . . .
C2A C -0.0198(6) 0.6615(3) 0.0650(3) 0.0789(16) Uani 1 1 d . U . . .
C3A C 0.0237(6) 0.6421(3) 0.1017(3) 0.0745(18) Uani 1 1 d . U . . .
C4A C 0.1068(6) 0.6237(3) 0.0938(3) 0.0710(18) Uani 1 1 d . U . . .
C5A C 0.1612(6) 0.6318(3) 0.0587(3) 0.0725(18) Uani 1 1 d . U . . .
C6A C 0.1348(6) 0.6587(3) 0.0280(3) 0.0724(18) Uani 1 1 d . U . . .
C7A C 0.2113(6) 0.6851(3) 0.0079(3) 0.0684(17) Uani 1 1 d . U . . .
C8A C 0.2105(6) 0.7282(3) -0.0090(3) 0.0672(17) Uani 1 1 d . U . . .
C9A C 0.1255(6) 0.7450(3) 0.0010(3) 0.0623(17) Uani 1 1 d . U . . .
C10A C 0.0525(6) 0.7172(3) 0.0200(3) 0.0684(17) Uani 1 1 d . U . . .
C11A C 0.0027(6) 0.7356(3) 0.0495(3) 0.0680(17) Uani 1 1 d . U . . .
C12A C -0.0340(5) 0.7041(3) 0.0786(3) 0.0694(17) Uani 1 1 d . U . . .
C13A C -0.0503(5) 0.7167(3) 0.1197(3) 0.0690(17) Uani 1 1 d . U . . .
C14A C -0.0328(5) 0.6904(3) 0.1527(3) 0.0707(17) Uani 1 1 d . U . . .
C15A C 0.0118(6) 0.6536(3) 0.1414(3) 0.0703(17) Uani 1 1 d . U . . .
C16A C 0.0776(6) 0.6507(3) 0.1755(3) 0.0707(17) Uani 1 1 d . U . . .
C17A C 0.1588(6) 0.6302(3) 0.1688(3) 0.0678(17) Uani 1 1 d . U . . .
C18A C 0.1693(6) 0.6180(3) 0.1292(3) 0.0664(17) Uani 1 1 d . U . . .
C19A C 0.2609(6) 0.6218(2) 0.1156(3) 0.0587(16) Uani 1 1 d . U . . .
C20A C 0.2583(6) 0.6309(3) 0.0715(3) 0.0683(17) Uani 1 1 d . U . . .
C21A C 0.3321(6) 0.6572(3) 0.0557(3) 0.0678(17) Uani 1 1 d . U . . .
C22A C 0.3088(6) 0.6840(3) 0.0228(3) 0.0678(17) Uani 1 1 d . U . . .
C23A C 0.3656(5) 0.7244(3) 0.0181(3) 0.0695(17) Uani 1 1 d . U . . .
C24A C 0.3058(6) 0.7533(3) -0.0021(2) 0.0632(17) Uani 1 1 d . U . . .
C25A C 0.3213(6) 0.7978(3) 0.0116(3) 0.0674(17) Uani 1 1 d . U . . .
C26A C 0.2435(6) 0.8170(3) 0.0167(3) 0.0659(17) Uani 1 1 d . U . . .
C27A C 0.1467(6) 0.7898(3) 0.0116(3) 0.0639(17) Uani 1 1 d . U . . .
C28A C 0.0919(6) 0.8056(3) 0.0407(3) 0.0666(17) Uani 1 1 d . U . . .
C29A C 0.0205(6) 0.7807(3) 0.0589(3) 0.0709(18) Uani 1 1 d . U . . .
C30A C 0.0039(5) 0.7944(3) 0.0996(3) 0.0682(17) Uani 1 1 d . U . . .
C31A C -0.0289(5) 0.7622(3) 0.1300(3) 0.0674(17) Uani 1 1 d . U . . .
C32A C 0.0140(5) 0.7803(3) 0.1687(3) 0.0650(16) Uani 1 1 d . U . . .
C33A C 0.0403(5) 0.7523(3) 0.2000(3) 0.0678(17) Uani 1 1 d . U . . .
C34A C 0.0123(5) 0.7078(3) 0.1910(3) 0.0661(17) Uani 1 1 d . U . . .
C35A C 0.0794(6) 0.6820(3) 0.2047(3) 0.0709(17) Uani 1 1 d . U . . .
C36A C 0.1662(6) 0.6985(3) 0.2306(3) 0.0726(18) Uani 1 1 d . U . . .
C37A C 0.2426(6) 0.6790(3) 0.2272(3) 0.0667(17) Uani 1 1 d . U . . .
C38A C 0.2412(6) 0.6461(3) 0.1973(3) 0.0685(17) Uani 1 1 d . U . . .
C39A C 0.3334(6) 0.6496(3) 0.1821(3) 0.0690(17) Uani 1 1 d . U . . .
C40A C 0.3424(6) 0.6386(3) 0.1431(3) 0.0703(17) Uani 1 1 d . U . . .
C41A C 0.4234(6) 0.6647(3) 0.1236(3) 0.0712(17) Uani 1 1 d . U . . .
C42A C 0.4155(6) 0.6713(3) 0.0821(3) 0.0675(17) Uani 1 1 d . U . . .
C43A C 0.4731(5) 0.7135(3) 0.0757(3) 0.0718(17) Uani 1 1 d . U . . .
C44A C 0.4464(6) 0.7410(3) 0.0456(3) 0.0736(17) Uani 1 1 d . U . . .
C45A C 0.4654(5) 0.7845(3) 0.0542(3) 0.0693(17) Uani 1 1 d . U . . .
C46A C 0.4048(5) 0.8138(3) 0.0388(3) 0.0634(17) Uani 1 1 d . U . . .
C47A C 0.4090(6) 0.8476(3) 0.0692(3) 0.0661(17) Uani 1 1 d . U . . .
C48A C 0.3272(6) 0.8645(2) 0.0761(3) 0.0616(17) Uani 1 1 d . U . . .
C49A C 0.2460(6) 0.8502(3) 0.0478(3) 0.0627(17) Uani 1 1 d . U . . .
C50A C 0.1544(6) 0.8462(3) 0.0626(3) 0.0660(17) Uani 1 1 d . U . . .
C51A C 0.1411(6) 0.8568(3) 0.1013(3) 0.0696(17) Uani 1 1 d . U . . .
C52A C 0.0614(6) 0.8294(3) 0.1219(3) 0.0689(17) Uani 1 1 d . U . . .
C53A C 0.0686(6) 0.8192(3) 0.1642(3) 0.0681(17) Uani 1 1 d . U . . .
C54A C 0.1605(6) 0.8384(3) 0.1883(3) 0.0689(17) Uani 1 1 d . U . . .
C55A C 0.1784(6) 0.8111(3) 0.2209(3) 0.0648(17) Uani 1 1 d . U . . .
C56A C 0.1248(6) 0.7708(3) 0.2257(3) 0.0710(17) Uani 1 1 d . U . . .
C57A C 0.1840(6) 0.7419(3) 0.2426(3) 0.0707(18) Uani 1 1 d . U . . .
C58A C 0.2779(6) 0.7675(3) 0.2479(3) 0.0680(17) Uani 1 1 d . U . . .
C59A C 0.3586(6) 0.7489(3) 0.2403(3) 0.0661(17) Uani 1 1 d . U . . .
C60A C 0.3372(6) 0.7046(3) 0.2309(3) 0.0680(17) Uani 1 1 d . U . . .
C61A C 0.3952(6) 0.6879(3) 0.2039(3) 0.0670(17) Uani 1 1 d . U . . .
C62A C 0.4715(6) 0.7123(3) 0.1867(3) 0.0728(18) Uani 1 1 d . U . . .
C63A C 0.4850(6) 0.7010(3) 0.1440(3) 0.0728(17) Uani 1 1 d . U . . .
C64A C 0.5144(6) 0.7303(3) 0.1163(3) 0.0740(18) Uani 1 1 d . U . . .
C65A C 0.5319(5) 0.7755(3) 0.1250(3) 0.0706(17) Uani 1 1 d . U . . .
C66A C 0.5110(5) 0.8031(3) 0.0940(3) 0.0706(17) Uani 1 1 d . U . . .
C67A C 0.4718(5) 0.8415(3) 0.1037(3) 0.0675(17) Uani 1 1 d . U . . .
C68A C 0.4557(6) 0.8514(3) 0.1441(3) 0.0662(17) Uani 1 1 d . U . . .
C69A C 0.3779(6) 0.8704(3) 0.1499(3) 0.0656(17) Uani 1 1 d . U . . .
C70A C 0.3129(6) 0.8766(3) 0.1152(3) 0.0640(17) Uani 1 1 d . U . . .
C71A C 0.2209(6) 0.8732(3) 0.1278(3) 0.0627(17) Uani 1 1 d . U . . .
C72A C 0.2296(6) 0.8636(3) 0.1718(3) 0.0663(17) Uani 1 1 d . U . . .
C73A C 0.3230(6) 0.8615(3) 0.1848(3) 0.0646(17) Uani 1 1 d . U . . .
C74A C 0.3494(6) 0.8348(3) 0.2149(3) 0.0602(17) Uani 1 1 d . U . . .
C75A C 0.2727(6) 0.8100(3) 0.2340(3) 0.0643(17) Uani 1 1 d . U . . .
C76A C 0.4308(5) 0.8170(3) 0.2097(3) 0.0611(17) Uani 1 1 d . U . . .
C77A C 0.4366(5) 0.7742(3) 0.2252(3) 0.0619(17) Uani 1 1 d . U . . .
C78A C 0.4984(6) 0.7578(3) 0.1983(3) 0.0679(17) Uani 1 1 d . U . . .
C79A C 0.5231(5) 0.7894(3) 0.1656(3) 0.0659(17) Uani 1 1 d . U . . .
C80A C 0.4803(5) 0.8245(3) 0.1750(3) 0.0641(17) Uani 1 1 d . U . . .
C81A C -0.0781(8) 0.6588(4) -0.0332(4) 0.125(4) Uani 1 1 d . U . . .
H81A H -0.095149 0.640864 -0.057735 0.188 Uiso 1 1 calc GR . . . .
H81B H -0.053535 0.687779 -0.040402 0.188 Uiso 1 1 calc GR . . . .
H81C H -0.133095 0.658027 -0.018631 0.188 Uiso 1 1 calc GR . . . .
C82A C -0.1251(9) 0.5895(3) 0.0534(4) 0.122(4) Uani 1 1 d . U . . .
H82A H -0.092922 0.581449 0.031009 0.182 Uiso 1 1 calc GR . . . .
H82B H -0.190791 0.575629 0.049421 0.182 Uiso 1 1 calc GR . . . .
H82C H -0.097140 0.580769 0.078792 0.182 Uiso 1 1 calc GR . . . .
O1C O 0.3054(4) 1.16823(17) 0.54449(16) 0.0571(15) Uani 1 1 d . U . . .
O2C O 0.4790(3) 1.16980(17) 0.52237(17) 0.0614(15) Uani 1 1 d . U . . .
C1C C 0.3199(5) 1.1903(3) 0.5084(2) 0.0533(15) Uani 1 1 d . U . . .
C2C C 0.4233(5) 1.1889(3) 0.4922(2) 0.0544(15) Uani 1 1 d . U . . .
C3C C 0.4839(5) 1.2314(3) 0.4849(2) 0.0568(16) Uani 1 1 d D U . . .
C4C C 0.4650(5) 1.2696(3) 0.5006(3) 0.0628(17) Uani 1 1 d . U . . .
C5C C 0.3759(6) 1.2725(2) 0.5132(3) 0.0631(17) Uani 1 1 d D U . . .
C6C C 0.3025(5) 1.2372(3) 0.5130(2) 0.0572(16) Uani 1 1 d . U . . .
C7C C 0.2088(5) 1.2413(3) 0.5040(2) 0.0571(16) Uani 1 1 d . U . . .
C8C C 0.1319(5) 1.2137(3) 0.4840(2) 0.0580(16) Uani 1 1 d . U . . .
C9C C 0.1567(5) 1.1746(2) 0.4661(2) 0.0563(16) Uani 1 1 d . U . . .
C10C C 0.2468(5) 1.1681(2) 0.4749(2) 0.0533(16) Uani 1 1 d . U . . .
C11C C 0.2930(6) 1.1479(2) 0.4449(3) 0.0587(17) Uani 1 1 d . U . . .
C12C C 0.4005(5) 1.1634(3) 0.4516(3) 0.0557(16) Uani 1 1 d . U . . .
C13C C 0.4554(5) 1.1640(3) 0.4192(3) 0.0615(17) Uani 1 1 d . U . . .
C14C C 0.5392(5) 1.2010(3) 0.4208(3) 0.0648(17) Uani 1 1 d . U . . .
C15C C 0.5453(5) 1.2332(3) 0.4513(2) 0.0617(17) Uani 1 1 d D U . . .
C16C C 0.5812(5) 1.2739(3) 0.4361(3) 0.0629(17) Uani 1 1 d . U . . .
C17C C 0.5648(5) 1.3130(3) 0.4501(3) 0.0618(17) Uani 1 1 d . U . . .
C18C C 0.5056(5) 1.3128(3) 0.4828(3) 0.0607(17) Uani 1 1 d . U . . .
C19C C 0.4407(6) 1.3385(3) 0.4871(3) 0.0670(17) Uani 1 1 d . U . . .
C20C C 0.3579(5) 1.3156(2) 0.5050(2) 0.0604(17) Uani 1 1 d D U . . .
C21C C 0.2645(6) 1.3180(3) 0.4956(3) 0.0648(17) Uani 1 1 d . U . . .
C22C C 0.1933(5) 1.2862(3) 0.4927(3) 0.0639(17) Uani 1 1 d . U . . .
C23C C 0.1060(5) 1.2790(3) 0.4644(2) 0.0538(15) Uani 1 1 d . U . . .
C24C C 0.0732(5) 1.2358(3) 0.4605(2) 0.0572(16) Uani 1 1 d . U . . .
C25C C 0.0307(5) 1.2208(3) 0.4184(3) 0.0597(16) Uani 1 1 d . U . . .
C26C C 0.0499(5) 1.1811(3) 0.4018(3) 0.0666(17) Uani 1 1 d . U . . .
C27C C 0.1122(5) 1.1607(3) 0.4265(3) 0.0659(17) Uani 1 1 d . U . . .
C28C C 0.1598(6) 1.1376(2) 0.3980(3) 0.0602(17) Uani 1 1 d . U . . .
C29C C 0.2530(6) 1.1325(2) 0.4070(3) 0.0618(17) Uani 1 1 d . U . . .
C30C C 0.3111(6) 1.1324(2) 0.3745(3) 0.0612(17) Uani 1 1 d . U . . .
C31C C 0.4096(6) 1.1500(3) 0.3796(3) 0.0609(16) Uani 1 1 d . U . . .
C32C C 0.4330(5) 1.1700(2) 0.3429(3) 0.0586(16) Uani 1 1 d . U . . .
C33C C 0.5143(5) 1.2067(3) 0.3434(3) 0.0623(16) Uani 1 1 d . U . . .
C34C C 0.5630(5) 1.2202(3) 0.3809(3) 0.0616(16) Uani 1 1 d . U . . .
C35C C 0.5931(5) 1.2683(3) 0.3917(3) 0.0623(16) Uani 1 1 d . U . . .
C36C C 0.5772(5) 1.3012(3) 0.3611(3) 0.0629(17) Uani 1 1 d . U . . .
C37C C 0.5586(5) 1.3383(3) 0.3781(3) 0.0688(17) Uani 1 1 d . U . . .
C38C C 0.5558(5) 1.3456(3) 0.4206(3) 0.0584(16) Uani 1 1 d . U . . .
C39C C 0.4895(6) 1.3725(3) 0.4225(3) 0.0711(18) Uani 1 1 d . U . . .
C40C C 0.4277(6) 1.3698(3) 0.4560(3) 0.0689(18) Uani 1 1 d . U . . .
C41C C 0.3344(6) 1.3774(2) 0.4469(3) 0.0653(17) Uani 1 1 d . U . . .
C42C C 0.2519(6) 1.3533(2) 0.4658(3) 0.0587(16) Uani 1 1 d . U . . .
C43C C 0.1742(6) 1.3480(3) 0.4375(3) 0.0639(17) Uani 1 1 d . U . . .
C44C C 0.0959(5) 1.3090(3) 0.4339(3) 0.0601(16) Uani 1 1 d . U . . .
C45C C 0.0533(5) 1.2974(3) 0.3976(3) 0.0615(16) Uani 1 1 d . U . . .
C46C C 0.0196(4) 1.2491(3) 0.3876(3) 0.0580(16) Uani 1 1 d . U . . .
C47C C 0.0273(5) 1.2433(3) 0.3446(3) 0.0632(17) Uani 1 1 d . U . . .
C48C C 0.0491(5) 1.2055(3) 0.3306(3) 0.0633(17) Uani 1 1 d . U . . .
C49C C 0.0593(5) 1.1728(3) 0.3602(3) 0.0578(16) Uani 1 1 d . U . . .
C50C C 0.1231(6) 1.1458(3) 0.3574(3) 0.0660(17) Uani 1 1 d . U . . .
C51C C 0.1822(6) 1.1495(3) 0.3253(3) 0.0623(17) Uani 1 1 d . U . . .
C52C C 0.2757(6) 1.1422(3) 0.3323(3) 0.0659(17) Uani 1 1 d . U . . .
C53C C 0.3561(6) 1.1645(2) 0.3141(3) 0.0585(16) Uani 1 1 d . U . . .
C54C C 0.3427(6) 1.1975(3) 0.2846(3) 0.0652(17) Uani 1 1 d . U . . .
C55C C 0.4162(6) 1.2311(3) 0.2837(2) 0.0625(17) Uani 1 1 d . U . . .
C56C C 0.5055(5) 1.2385(3) 0.3152(2) 0.0565(16) Uani 1 1 d . U . . .
C57C C 0.5337(5) 1.2834(3) 0.3206(2) 0.0567(16) Uani 1 1 d . U . . .
C58C C 0.4713(5) 1.3039(3) 0.2969(2) 0.0551(16) Uani 1 1 d . U . . .
C59C C 0.4527(6) 1.3436(3) 0.3152(3) 0.0619(17) Uani 1 1 d . U . . .
C60C C 0.4997(6) 1.3589(3) 0.3542(3) 0.0691(17) Uani 1 1 d . U . . .
C61C C 0.4515(6) 1.3820(3) 0.3832(3) 0.0689(17) Uani 1 1 d . U . . .
C62C C 0.3621(6) 1.3897(3) 0.3721(3) 0.0685(17) Uani 1 1 d . U . . .
C63C C 0.2987(6) 1.3859(2) 0.4058(3) 0.0609(17) Uani 1 1 d . U . . .
C64C C 0.2019(6) 1.3686(3) 0.4008(3) 0.0657(17) Uani 1 1 d . U . . .
C65C C 0.1548(6) 1.3523(3) 0.3621(3) 0.0665(17) Uani 1 1 d . U . . .
C66C C 0.0769(5) 1.3139(3) 0.3590(3) 0.0617(16) Uani 1 1 d . U . . .
C67C C 0.0635(5) 1.2832(3) 0.3280(3) 0.0627(17) Uani 1 1 d . U . . .
C68C C 0.1279(5) 1.2868(3) 0.2950(3) 0.0568(16) Uani 1 1 d . U . . .
C69C C 0.1427(6) 1.2469(3) 0.2799(3) 0.0639(17) Uani 1 1 d . U . . .
C70C C 0.1073(5) 1.2054(3) 0.2971(3) 0.0610(17) Uani 1 1 d . U . . .
C71C C 0.1693(6) 1.1798(3) 0.2950(3) 0.0650(17) Uani 1 1 d . U . . .
C72C C 0.2523(6) 1.2026(3) 0.2745(3) 0.0629(17) Uani 1 1 d . U . . .
C73C C 0.2309(6) 1.2436(3) 0.2664(3) 0.0630(17) Uani 1 1 d . U . . .
C74C C 0.3047(6) 1.2817(3) 0.2679(2) 0.0602(17) Uani 1 1 d . U . . .
C75C C 0.3997(5) 1.2737(3) 0.2755(2) 0.0572(16) Uani 1 1 d . U . . .
C76C C 0.2888(5) 1.3210(3) 0.2840(2) 0.0566(16) Uani 1 1 d . U . . .
C77C C 0.3639(5) 1.3532(2) 0.3050(2) 0.0577(16) Uani 1 1 d . U . . .
C78C C 0.3141(6) 1.3778(3) 0.3328(3) 0.0658(17) Uani 1 1 d . U . . .
C79C C 0.2117(6) 1.3570(3) 0.3289(3) 0.0606(17) Uani 1 1 d . U . . .
C80C C 0.1996(5) 1.3230(3) 0.2969(2) 0.0548(16) Uani 1 1 d . U . . .
C81C C 0.3456(6) 1.1895(3) 0.5813(2) 0.061(3) Uani 1 1 d . U . . .
H81D H 0.351057 1.169025 0.601987 0.092 Uiso 1 1 calc GR . . . .
H81E H 0.306140 1.208256 0.589722 0.092 Uiso 1 1 calc GR . . . .
H81F H 0.407273 1.206122 0.577519 0.092 Uiso 1 1 calc GR . . . .
C82C C 0.4554(6) 1.1224(2) 0.5212(3) 0.065(3) Uani 1 1 d . U . . .
H82D H 0.479430 1.112254 0.546619 0.098 Uiso 1 1 calc GR . . . .
H82E H 0.483439 1.111533 0.498809 0.098 Uiso 1 1 calc GR . . . .
H82F H 0.387821 1.112637 0.517316 0.098 Uiso 1 1 calc GR . . . .
N1I N -0.1011(3) 0.91015(16) 0.15803(16) 0.0324(9) Uani 1 1 d . U . A 7
N2I N 0.0508(4) 0.96368(17) 0.11086(17) 0.0389(9) Uani 1 1 d . U . A 7
N3I N 0.2427(4) 0.99887(17) 0.11276(17) 0.0378(9) Uani 1 1 d . U . A 7
N4I N 0.4361(4) 1.00455(17) 0.16134(17) 0.0407(9) Uani 1 1 d . U . A 7
N5I N 0.5239(3) 0.97516(16) 0.22892(17) 0.0370(9) Uani 1 1 d . U . A 7
N6I N 0.4922(3) 0.91569(18) 0.30427(18) 0.0392(9) Uani 1 1 d . U . A 7
N7I N 0.3547(3) 0.85878(17) 0.33788(17) 0.0376(9) Uani 1 1 d . U . A 7
N8I N 0.1420(3) 0.83056(16) 0.34354(17) 0.0360(9) Uani 1 1 d . U . A 7
N9I N -0.0335(3) 0.83632(16) 0.30644(16) 0.0344(9) Uani 1 1 d . U . A 7
N10I N -0.1306(3) 0.86287(16) 0.22742(17) 0.0343(9) Uani 1 1 d . U . A 7
C1I C 0.2297(4) 0.9577(2) 0.2171(2) 0.0333(9) Uani 1 1 d . U . A 7
C2I C 0.2768(4) 0.94304(19) 0.2516(2) 0.0317(9) Uani 1 1 d . U . A 7
C3I C 0.2074(4) 0.91729(19) 0.27319(19) 0.0303(9) Uani 1 1 d . U . A 7
C4I C 0.1210(4) 0.91590(19) 0.25007(19) 0.0282(9) Uani 1 1 d . U . A 7
C5I C 0.1342(4) 0.94186(19) 0.21587(19) 0.0309(9) Uani 1 1 d . U . A 7
C6I C 0.0690(4) 0.93870(19) 0.1830(2) 0.0326(9) Uani 1 1 d . U . A 7
C7I C 0.1103(4) 0.9606(2) 0.1473(2) 0.0366(9) Uani 1 1 d . U . A 7
C8I C 0.2093(4) 0.9781(2) 0.1485(2) 0.0353(9) Uani 1 1 d . U . A 7
C9I C 0.2768(4) 0.9763(2) 0.1824(2) 0.0365(9) Uani 1 1 d . U . A 7
C10I C 0.3784(4) 0.9815(2) 0.1914(2) 0.0381(10) Uani 1 1 d . U . A 7
C11I C 0.4254(4) 0.9670(2) 0.2253(2) 0.0365(9) Uani 1 1 d . U . A 7
C12I C 0.3732(4) 0.9431(2) 0.2574(2) 0.0364(9) Uani 1 1 d . U . A 7
C13I C 0.3982(4) 0.9158(2) 0.2901(2) 0.0358(9) Uani 1 1 d . U . A 7
C14I C 0.3238(4) 0.8879(2) 0.3102(2) 0.0353(9) Uani 1 1 d . U . A 7
C15I C 0.2251(4) 0.8870(2) 0.3001(2) 0.0330(9) Uani 1 1 d . U . A 7
C16I C 0.1389(4) 0.8597(2) 0.3118(2) 0.0336(9) Uani 1 1 d . U . A 7
C17I C 0.0489(4) 0.8597(2) 0.2905(2) 0.0318(9) Uani 1 1 d . U . A 7
C18I C 0.0367(4) 0.88668(19) 0.2570(2) 0.0305(9) Uani 1 1 d . U . A 7
C19I C -0.0384(4) 0.88753(19) 0.2248(2) 0.0313(9) Uani 1 1 d . U . A 7
C20I C -0.0221(4) 0.91303(19) 0.1877(2) 0.0318(9) Uani 1 1 d . U . A 7
C21I C -0.1581(4) 0.8734(2) 0.1400(2) 0.0375(11) Uani 1 1 d . U . A 7
H21I H -0.147533 0.845711 0.142062 0.045 Uiso 1 1 calc R . . A 7
C22I C -0.2338(4) 0.8853(2) 0.1182(2) 0.0413(11) Uani 1 1 d . U . A 7
H22I H -0.284266 0.866841 0.103429 0.050 Uiso 1 1 calc R . . A 7
C23I C -0.2219(4) 0.9315(2) 0.1223(2) 0.0413(11) Uani 1 1 d . U . A 7
H23I H -0.261402 0.948250 0.110040 0.050 Uiso 1 1 calc R . . A 7
C24I C -0.1410(4) 0.9454(2) 0.1477(2) 0.0383(11) Uani 1 1 d . U . A 7
H24I H -0.116429 0.973668 0.156726 0.046 Uiso 1 1 calc R . . A 7
C25I C 0.0045(5) 0.9306(2) 0.0839(2) 0.0432(11) Uani 1 1 d . U . A 7
H25I H 0.001999 0.901635 0.087999 0.052 Uiso 1 1 calc R . . A 7
C26I C -0.0366(4) 0.9466(2) 0.0507(2) 0.0430(11) Uani 1 1 d . U . A 7
H26I H -0.074231 0.930865 0.028796 0.052 Uiso 1 1 calc R . . A 7
C27I C -0.0106(5) 0.9930(2) 0.0558(2) 0.0421(11) Uani 1 1 d . U . A 7
H27I H -0.027306 1.012734 0.037441 0.050 Uiso 1 1 calc R . . A 7
C28I C 0.0414(4) 1.0020(2) 0.0917(2) 0.0394(11) Uani 1 1 d . U . A 7
H28I H 0.067780 1.029450 0.102522 0.047 Uiso 1 1 calc R . . A 7
C29I C 0.2329(4) 0.9824(2) 0.0728(2) 0.0413(11) Uani 1 1 d . U . A 7
H29I H 0.208260 0.954073 0.064122 0.050 Uiso 1 1 calc R . . A 7
C30I C 0.2660(5) 1.0153(2) 0.0482(2) 0.0472(12) Uani 1 1 d . U . A 7
H30I H 0.266416 1.013301 0.019785 0.057 Uiso 1 1 calc R . . A 7
C31I C 0.2993(5) 1.0528(2) 0.0734(2) 0.0479(12) Uani 1 1 d . U . A 7
H31I H 0.326038 1.079789 0.064483 0.058 Uiso 1 1 calc R . . A 7
C32I C 0.2850(5) 1.0423(2) 0.1137(2) 0.0418(11) Uani 1 1 d . U . A 7
H32I H 0.300638 1.060736 0.136882 0.050 Uiso 1 1 calc R . . A 7
C33I C 0.4448(4) 0.9913(2) 0.1224(2) 0.0435(11) Uani 1 1 d . U . A 7
H33I H 0.412774 0.965653 0.109210 0.052 Uiso 1 1 calc R . . A 7
C34I C 0.5100(5) 1.0229(2) 0.1060(2) 0.0487(12) Uani 1 1 d . U . A 7
H34I H 0.527798 1.022960 0.079331 0.058 Uiso 1 1 calc R . . A 7
C35I C 0.5440(5) 1.0546(2) 0.1365(2) 0.0478(11) Uani 1 1 d . U . A 7
H35I H 0.590629 1.079008 0.134114 0.057 Uiso 1 1 calc R . . A 7
C36I C 0.4975(4) 1.0439(2) 0.1706(2) 0.0435(11) Uani 1 1 d . U . A 7
H36I H 0.505360 1.059847 0.195232 0.052 Uiso 1 1 calc R . . A 7
C37I C 0.5812(4) 0.9640(2) 0.1998(2) 0.0397(11) Uani 1 1 d . U . A 7
H37I H 0.560994 0.948023 0.175346 0.048 Uiso 1 1 calc R . . A 7
C38I C 0.6737(4) 0.9817(2) 0.2148(2) 0.0423(11) Uani 1 1 d . U . A 7
H38I H 0.727452 0.979402 0.202082 0.051 Uiso 1 1 calc R . . A 7
C39I C 0.6731(4) 1.0032(2) 0.2519(2) 0.0440(11) Uani 1 1 d . U . A 7
H39I H 0.726218 1.018384 0.267858 0.053 Uiso 1 1 calc R . . A 7
C40I C 0.5825(4) 0.9985(2) 0.2611(2) 0.0410(11) Uani 1 1 d . U . A 7
H40I H 0.562888 1.008976 0.284892 0.049 Uiso 1 1 calc R . . A 7
C41I C 0.5600(4) 0.9018(2) 0.2818(2) 0.0389(11) Uani 1 1 d . U . A 7
H41I H 0.553048 0.893995 0.253943 0.047 Uiso 1 1 calc R . . A 7
C42I C 0.6369(4) 0.9022(2) 0.3087(2) 0.0416(11) Uani 1 1 d . U . A 7
H42I H 0.692968 0.894821 0.302319 0.050 Uiso 1 1 calc R . . A 7
C43I C 0.6181(4) 0.9155(2) 0.3479(2) 0.0449(11) Uani 1 1 d . U . A 7
H43I H 0.658991 0.918575 0.371923 0.054 Uiso 1 1 calc R . . A 7
C44I C 0.5281(4) 0.9232(2) 0.3439(2) 0.0439(11) Uani 1 1 d . U . A 7
H44I H 0.496991 0.932189 0.365082 0.053 Uiso 1 1 calc R . . A 7
C45I C 0.4109(4) 0.8303(2) 0.3283(2) 0.0418(11) Uani 1 1 d . U . A 7
H45I H 0.429899 0.825631 0.302442 0.050 Uiso 1 1 calc R . . A 7
C46I C 0.4331(4) 0.8107(2) 0.3625(2) 0.0455(11) Uani 1 1 d . U . A 7
H46I H 0.470501 0.790291 0.364745 0.055 Uiso 1 1 calc R . . A 7
C47I C 0.3885(4) 0.8271(2) 0.3956(2) 0.0474(12) Uani 1 1 d . U . A 7
H47I H 0.390590 0.818975 0.422814 0.057 Uiso 1 1 calc R . . A 7
C48I C 0.3443(4) 0.8560(2) 0.3791(2) 0.0421(11) Uani 1 1 d . U . A 7
H48I H 0.310597 0.872191 0.393536 0.051 Uiso 1 1 calc R . . A 7
C49I C 0.1666(4) 0.7905(2) 0.3413(2) 0.0383(11) Uani 1 1 d . U . A 7
H49I H 0.191047 0.779365 0.319054 0.046 Uiso 1 1 calc R . . A 7
C50I C 0.1489(4) 0.7706(2) 0.3769(2) 0.0383(11) Uani 1 1 d . U . A 7
H50I H 0.159977 0.743728 0.383573 0.046 Uiso 1 1 calc R . . A 7
C51I C 0.1111(4) 0.7975(2) 0.4020(2) 0.0378(11) Uani 1 1 d . U . A 7
H51I H 0.091858 0.791562 0.428036 0.045 Uiso 1 1 calc R . . A 7
C52I C 0.1074(4) 0.8348(2) 0.3809(2) 0.0377(11) Uani 1 1 d . U . A 7
H52I H 0.085482 0.858240 0.390450 0.045 Uiso 1 1 calc R . . A 7
C53I C -0.0584(4) 0.7928(2) 0.3134(2) 0.0381(11) Uani 1 1 d . U . A 7
H53I H -0.023285 0.772317 0.308190 0.046 Uiso 1 1 calc R . . A 7
C54I C -0.1415(4) 0.7859(2) 0.3289(2) 0.0434(11) Uani 1 1 d . U . A 7
H54I H -0.173961 0.759136 0.336034 0.052 Uiso 1 1 calc R . . A 7
C55I C -0.1739(4) 0.8241(2) 0.3329(2) 0.0433(11) Uani 1 1 d . U . A 7
H55I H -0.229948 0.827394 0.343107 0.052 Uiso 1 1 calc R . . A 7
C56I C -0.1057(4) 0.8557(2) 0.3188(2) 0.0382(11) Uani 1 1 d . U . A 7
H56I H -0.107155 0.884657 0.317727 0.046 Uiso 1 1 calc R . . A 7
C57I C -0.1565(4) 0.8184(2) 0.2262(2) 0.0365(11) Uani 1 1 d . U . A 7
H57I H -0.116081 0.799324 0.224950 0.044 Uiso 1 1 calc R . . A 7
C58I C -0.2526(4) 0.8080(2) 0.2271(2) 0.0412(11) Uani 1 1 d . U . A 7
H58I H -0.289651 0.780511 0.226974 0.049 Uiso 1 1 calc R . . A 7
C59I C -0.2854(4) 0.8469(2) 0.2281(2) 0.0391(11) Uani 1 1 d . U . A 7
H59I H -0.348391 0.848910 0.228696 0.047 Uiso 1 1 calc R . . A 7
C60I C -0.2129(4) 0.8800(2) 0.2282(2) 0.0365(11) Uani 1 1 d . U . A 7
H60I H -0.215697 0.908897 0.228605 0.044 Uiso 1 1 calc R . . A 7
N1H N 0.6283(3) 0.64655(16) 0.25157(17) 0.0358(9) Uani 1 1 d . U . B 7
N2H N 0.6168(3) 0.59674(16) 0.16975(17) 0.0354(9) Uani 1 1 d . U . B 7
N3H N 0.4949(3) 0.54211(17) 0.11227(18) 0.0406(9) Uani 1 1 d . U . B 7
N4H N 0.2890(4) 0.50106(17) 0.08835(17) 0.0376(9) Uani 1 1 d . U . B 7
N5H N 0.1073(3) 0.48908(16) 0.11381(17) 0.0360(9) Uani 1 1 d . U . B 7
N6H N -0.0051(3) 0.50795(17) 0.18113(18) 0.0385(9) Uani 1 1 d . U . B 7
N7H N 0.0036(3) 0.55032(16) 0.25728(16) 0.0325(9) Uani 1 1 d . U . B 7
N8H N 0.1337(3) 0.60810(17) 0.32067(17) 0.0361(9) Uani 1 1 d . U . B 7
N9H N 0.3216(3) 0.64832(17) 0.34256(17) 0.0371(9) Uani 1 1 d . U . B 7
N10H N 0.5183(3) 0.66696(17) 0.31237(17) 0.0356(9) Uani 1 1 d . U . B 7
C1H C 0.3445(5) 0.5419(2) 0.1965(2) 0.0416(10) Uani 1 1 d . U . B 7
C2H C 0.2517(4) 0.5349(2) 0.2098(2) 0.0408(10) Uani 1 1 d . U . B 7
C3H C 0.2592(4) 0.5574(2) 0.2464(2) 0.0419(10) Uani 1 1 d . U . B 7
C4H C 0.3530(5) 0.5784(2) 0.2571(2) 0.0428(10) Uani 1 1 d . U . B 7
C5H C 0.4038(4) 0.5682(2) 0.2262(2) 0.0406(10) Uani 1 1 d . U . B 7
C6H C 0.4944(4) 0.5922(2) 0.2185(2) 0.0408(10) Uani 1 1 d . U . B 7
C7H C 0.5231(4) 0.5805(2) 0.1805(2) 0.0400(10) Uani 1 1 d . U . B 7
C8H C 0.4598(4) 0.5522(2) 0.1491(2) 0.0414(10) Uani 1 1 d . U . B 7
C9H C 0.3640(5) 0.5341(2) 0.1568(2) 0.0424(10) Uani 1 1 d . U . B 7
C10H C 0.2810(4) 0.5137(2) 0.1295(2) 0.0419(10) Uani 1 1 d D U . B 7
C11H C 0.1839(4) 0.5067(2) 0.1437(2) 0.0408(10) Uani 1 1 d D U . B 7
C12H C 0.1696(4) 0.5206(2) 0.1838(2) 0.0410(10) Uani 1 1 d . U . B 7
C13H C 0.0858(4) 0.5250(2) 0.2025(2) 0.0404(10) Uani 1 1 d . U . B 7
C14H C 0.0941(4) 0.5497(2) 0.2422(2) 0.0368(9) Uani 1 1 d . U . B 7
C15H C 0.1808(4) 0.5678(2) 0.2644(2) 0.0423(10) Uani 1 1 d . U . B 7
C16H C 0.2068(4) 0.5989(2) 0.2970(2) 0.0427(10) Uani 1 1 d . U . B 7
C17H C 0.3071(5) 0.6209(2) 0.3081(2) 0.0414(10) Uani 1 1 d . U . B 7
C18H C 0.3808(5) 0.6122(2) 0.2856(2) 0.0424(10) Uani 1 1 d . U . B 7
C19H C 0.4738(4) 0.6338(2) 0.2831(2) 0.0403(10) Uani 1 1 d . U . B 7
C20H C 0.5345(4) 0.6230(2) 0.2495(2) 0.0390(10) Uani 1 1 d . U . B 7
C21H C 0.6950(4) 0.6457(2) 0.2848(2) 0.0383(11) Uani 1 1 d . U . B 7
H21H H 0.686701 0.628327 0.307361 0.046 Uiso 1 1 calc R . . B 7
C22H C 0.7738(4) 0.6747(2) 0.2783(2) 0.0404(11) Uani 1 1 d . U . B 7
H22H H 0.830018 0.680607 0.295497 0.049 Uiso 1 1 calc R . . B 7
C23H C 0.7569(4) 0.6940(2) 0.2417(2) 0.0403(11) Uani 1 1 d . U . B 7
H23H H 0.800043 0.715307 0.230483 0.048 Uiso 1 1 calc R . . B 7
C24H C 0.6690(4) 0.6774(2) 0.2248(2) 0.0371(11) Uani 1 1 d . U . B 7
H24H H 0.640475 0.684894 0.200138 0.045 Uiso 1 1 calc R . . B 7
C25H C 0.6977(4) 0.5923(2) 0.1910(2) 0.0392(11) Uani 1 1 d . U . B 7
H25H H 0.701210 0.578807 0.215959 0.047 Uiso 1 1 calc R . . B 7
C26H C 0.7724(4) 0.6097(2) 0.1715(2) 0.0450(11) Uani 1 1 d . U . B 7
H26H H 0.835843 0.610449 0.179742 0.054 Uiso 1 1 calc R . . B 7
C27H C 0.7350(4) 0.6269(2) 0.1354(2) 0.0449(11) Uani 1 1 d . U . B 7
H27H H 0.770300 0.641037 0.115467 0.054 Uiso 1 1 calc R . . B 7
C28H C 0.6380(4) 0.6192(2) 0.1347(2) 0.0416(11) Uani 1 1 d . U . B 7
H28H H 0.595519 0.627306 0.114945 0.050 Uiso 1 1 calc R . . B 7
C29H C 0.5672(4) 0.5183(2) 0.1119(2) 0.0442(11) Uani 1 1 d . U . B 7
H29H H 0.595712 0.506355 0.134165 0.053 Uiso 1 1 calc R . . B 7
C30H C 0.5862(5) 0.5166(2) 0.0714(2) 0.0503(12) Uani 1 1 d . U . B 7
H30H H 0.629161 0.501864 0.061518 0.060 Uiso 1 1 calc R . . B 7
C31H C 0.5313(5) 0.5404(2) 0.0466(2) 0.0503(12) Uani 1 1 d . U . B 7
H31H H 0.532737 0.544497 0.018562 0.060 Uiso 1 1 calc R . . B 7
C32H C 0.4758(4) 0.5562(2) 0.0723(2) 0.0446(11) Uani 1 1 d . U . B 7
H32H H 0.432916 0.573368 0.064712 0.054 Uiso 1 1 calc R . . B 7
C33H C 0.3293(4) 0.4675(2) 0.0758(2) 0.0391(11) Uani 1 1 d . U . B 7
H33H H 0.362971 0.451749 0.092924 0.047 Uiso 1 1 calc R . . B 7
C34H C 0.3117(5) 0.4616(2) 0.0355(2) 0.0425(11) Uani 1 1 d . U . B 7
H34H H 0.331564 0.441356 0.019538 0.051 Uiso 1 1 calc R . . B 7
C35H C 0.2575(4) 0.4914(2) 0.0206(2) 0.0420(11) Uani 1 1 d . U . B 7
H35H H 0.234535 0.494192 -0.006550 0.050 Uiso 1 1 calc R . . B 7
C36H C 0.2461(4) 0.5151(2) 0.0542(2) 0.0385(11) Uani 1 1 d . U . B 7
H36H H 0.213839 0.537509 0.053783 0.046 Uiso 1 1 calc R . . B 7
C37H C 0.0940(4) 0.4489(2) 0.0952(2) 0.0406(11) Uani 1 1 d . U . B 7
H37H H 0.128760 0.428012 0.101693 0.049 Uiso 1 1 calc R . . B 7
C38H C 0.0204(4) 0.4454(2) 0.0654(2) 0.0453(11) Uani 1 1 d . U . B 7
H38H H -0.004577 0.421450 0.048126 0.054 Uiso 1 1 calc R . . B 7
C39H C -0.0113(5) 0.4838(2) 0.0653(2) 0.0467(11) Uani 1 1 d . U . B 7
H39H H -0.060921 0.489992 0.048022 0.056 Uiso 1 1 calc R . . B 7
C40H C 0.0422(4) 0.5101(2) 0.0943(2) 0.0401(11) Uani 1 1 d . U . B 7
H40H H 0.036693 0.538040 0.100458 0.048 Uiso 1 1 calc R . . B 7
C41H C -0.0442(4) 0.4647(2) 0.1723(2) 0.0443(11) Uani 1 1 d . U . B 7
H41H H -0.013877 0.441954 0.176694 0.053 Uiso 1 1 calc R . . B 7
C42H C -0.1347(4) 0.4621(2) 0.1562(2) 0.0481(11) Uani 1 1 d . U . B 7
H42H H -0.177481 0.437034 0.147253 0.058 Uiso 1 1 calc R . . B 7
C43H C -0.1533(4) 0.5037(2) 0.1554(2) 0.0467(11) Uani 1 1 d . U . B 7
H43H H -0.209919 0.511211 0.145866 0.056 Uiso 1 1 calc R . . B 7
C44H C -0.0727(4) 0.5308(2) 0.1711(2) 0.0435(11) Uani 1 1 d . U . B 7
H44H H -0.064801 0.560355 0.174548 0.052 Uiso 1 1 calc R . . B 7
C45H C -0.0563(4) 0.5146(2) 0.2690(2) 0.0342(11) Uani 1 1 d . U . B 7
H45H H -0.045880 0.486746 0.268986 0.041 Uiso 1 1 calc R . . B 7
C46H C -0.1355(4) 0.5276(2) 0.2808(2) 0.0368(11) Uani 1 1 d . U . B 7
H46H H -0.187786 0.510212 0.290682 0.044 Uiso 1 1 calc R . . B 7
C47H C -0.1229(4) 0.5719(2) 0.2752(2) 0.0358(11) Uani 1 1 d . U . B 7
H47H H -0.165849 0.588951 0.280310 0.043 Uiso 1 1 calc R . . B 7
C48H C -0.0365(4) 0.5856(2) 0.2609(2) 0.0344(11) Uani 1 1 d . U . B 7
H48H H -0.009682 0.613527 0.254662 0.041 Uiso 1 1 calc R . . B 7
C49H C 0.0778(4) 0.5790(2) 0.3439(2) 0.0381(11) Uani 1 1 d . U . B 7
H49H H 0.075263 0.549650 0.344584 0.046 Uiso 1 1 calc R . . B 7
C50H C 0.0273(4) 0.6018(2) 0.3655(2) 0.0388(11) Uani 1 1 d . U . B 7
H50H H -0.016256 0.590403 0.383693 0.047 Uiso 1 1 calc R . . B 7
C51H C 0.0518(4) 0.6453(2) 0.3559(2) 0.0381(11) Uani 1 1 d . U . B 7
H51H H 0.026847 0.667556 0.366156 0.046 Uiso 1 1 calc R . . B 7
C52H C 0.1193(4) 0.6487(2) 0.3286(2) 0.0369(11) Uani 1 1 d . U . B 7
H52H H 0.149716 0.673800 0.317383 0.044 Uiso 1 1 calc R . . B 7
C53H C 0.3035(4) 0.6359(2) 0.3813(2) 0.0404(11) Uani 1 1 d . U . B 7
H53H H 0.284354 0.607587 0.388408 0.048 Uiso 1 1 calc R . . B 7
C54H C 0.3168(5) 0.6695(2) 0.4075(2) 0.0457(11) Uani 1 1 d . U . B 7
H54H H 0.308541 0.668846 0.435414 0.055 Uiso 1 1 calc R . . B 7
C55H C 0.3460(5) 0.7064(2) 0.3849(2) 0.0438(11) Uani 1 1 d . U . B 7
H55H H 0.361677 0.734598 0.395260 0.053 Uiso 1 1 calc R . . B 7
C56H C 0.3469(4) 0.6933(2) 0.3453(2) 0.0378(11) Uani 1 1 d . U . B 7
H56H H 0.361862 0.711133 0.323537 0.045 Uiso 1 1 calc R . . B 7
C57H C 0.5371(4) 0.6630(2) 0.3540(2) 0.0358(11) Uani 1 1 d . U . B 7
H57H H 0.519684 0.638117 0.368320 0.043 Uiso 1 1 calc R . . B 7
C58H C 0.5865(4) 0.7023(2) 0.3710(2) 0.0376(11) Uani 1 1 d . U . B 7
H58H H 0.607409 0.708862 0.398569 0.045 Uiso 1 1 calc R . . B 7
C59H C 0.5986(4) 0.7305(2) 0.3376(2) 0.0381(11) Uani 1 1 d . U . B 7
H59H H 0.629361 0.759197 0.339967 0.046 Uiso 1 1 calc R . . B 7
C60H C 0.5591(4) 0.7094(2) 0.3024(2) 0.0360(11) Uani 1 1 d . U . B 7
H60H H 0.558482 0.720563 0.276334 0.043 Uiso 1 1 calc R . . B 7
N1E N 0.0060(3) 0.34137(17) 0.19680(17) 0.0364(9) Uani 1 1 d . U . C 5
N2E N 0.1929(4) 0.35127(18) 0.17231(18) 0.0419(9) Uani 1 1 d . U . C 5
N3E N 0.3936(3) 0.39546(17) 0.19175(16) 0.0357(9) Uani 1 1 d . U . C 5
N4E N 0.5202(3) 0.45221(16) 0.24944(15) 0.0291(8) Uani 1 1 d . U . C 5
N5E N 0.5354(3) 0.49962(16) 0.32983(17) 0.0337(9) Uani 1 1 d . U . C 5
N6E N 0.4310(3) 0.51770(17) 0.39471(17) 0.0360(9) Uani 1 1 d . U . C 5
N7E N 0.2377(3) 0.50681(16) 0.42264(16) 0.0339(9) Uani 1 1 d . U . C 5
N8E N 0.0460(3) 0.46368(16) 0.40286(17) 0.0336(9) Uani 1 1 d . U . C 5
N9E N -0.0876(3) 0.40763(16) 0.34193(16) 0.0325(8) Uani 1 1 d . U . C 5
N10E N -0.1020(3) 0.36263(17) 0.26416(18) 0.0410(9) Uani 1 1 d . U . C 5
C1E C 0.2265(4) 0.4354(2) 0.25370(18) 0.0337(10) Uani 0.692(2) 1 d D U P C 5
C2E C 0.2917(3) 0.4618(2) 0.28247(19) 0.0323(10) Uani 0.692(2) 1 d D U P C 5
C3E C 0.2425(4) 0.4734(2) 0.31472(17) 0.0332(10) Uani 0.692(2) 1 d D U P C 5
C4E C 0.1473(4) 0.4520(2) 0.30658(18) 0.0317(10) Uani 0.692(2) 1 d D U P C 5
C5E C 0.1369(4) 0.4302(2) 0.26849(19) 0.0323(10) Uani 0.692(2) 1 d D U P C 5
C6E C 0.0618(4) 0.3964(2) 0.2539(2) 0.0351(10) Uani 0.692(2) 1 d D U P C 5
C7E C 0.0820(6) 0.3733(3) 0.2195(3) 0.0369(10) Uani 0.692(2) 1 d D U P C 5
C8E C 0.1774(6) 0.3777(3) 0.2052(3) 0.0386(10) Uani 0.692(2) 1 d D U P C 5
C9E C 0.2556(4) 0.4089(2) 0.2245(2) 0.0354(10) Uani 0.692(2) 1 d D U P C 5
C10E C 0.3558(5) 0.4168(3) 0.2243(3) 0.0331(10) Uani 0.692(2) 1 d D U P C 5
C11E C 0.4214(5) 0.4463(3) 0.2535(2) 0.0309(10) Uani 0.692(2) 1 d D U P C 5
C12E C 0.3899(4) 0.4661(2) 0.28730(19) 0.0324(10) Uani 0.692(2) 1 d D U P C 5
C13E C 0.4368(6) 0.4881(3) 0.3240(2) 0.0335(10) Uani 0.692(2) 1 d D U P C 5
C14E C 0.3800(5) 0.4981(3) 0.3570(3) 0.0338(10) Uani 0.692(2) 1 d D U P C 5
C15E C 0.2799(4) 0.4878(3) 0.35462(19) 0.0331(10) Uani 0.692(2) 1 d D U P C 5
C16E C 0.2131(5) 0.4879(3) 0.3840(3) 0.0343(10) Uani 0.692(2) 1 d D U P C 5
C17E C 0.1135(6) 0.4651(3) 0.3734(2) 0.0343(10) Uani 0.692(2) 1 d D U P C 5
C18E C 0.0756(4) 0.4456(2) 0.33428(19) 0.0337(10) Uani 0.692(2) 1 d D U P C 5
C19E C -0.0058(5) 0.4148(3) 0.3177(3) 0.0339(10) Uani 0.692(2) 1 d D U P C 5
C20E C -0.0141(5) 0.3918(3) 0.2797(3) 0.0368(10) Uani 0.692(2) 1 d D U P C 5
C21E C -0.1471(4) 0.3311(2) 0.2893(2) 0.0455(11) Uani 1 1 d . U . C 5
H21E H -0.122478 0.321896 0.313984 0.055 Uiso 1 1 calc R . . C 5
C22E C -0.2353(4) 0.3170(2) 0.2692(2) 0.0506(11) Uani 1 1 d . U . C 5
H22E H -0.281999 0.295601 0.278237 0.061 Uiso 1 1 calc R . . C 5
C23E C -0.2452(5) 0.3381(2) 0.2350(3) 0.0519(11) Uani 1 1 d . U . C 5
H23E H -0.299245 0.333991 0.216536 0.062 Uiso 1 1 calc R . . C 5
C24E C -0.1641(4) 0.3664(2) 0.2315(2) 0.0472(11) Uani 1 1 d . U . C 5
H24E H -0.152464 0.385373 0.210331 0.057 Uiso 1 1 calc R . . C 5
C25E C -0.0395(4) 0.3005(2) 0.2088(2) 0.0407(11) Uani 1 1 d . U . C 5
H25E H -0.033550 0.289153 0.234681 0.049 Uiso 1 1 calc R . . C 5
C26E C -0.0916(5) 0.2817(2) 0.1761(2) 0.0476(12) Uani 1 1 d . U . C 5
H26E H -0.130435 0.254529 0.175581 0.057 Uiso 1 1 calc R . . C 5
C27E C -0.0816(5) 0.3073(2) 0.1428(2) 0.0479(12) Uani 1 1 d . U . C 5
H27E H -0.111103 0.300530 0.116338 0.057 Uiso 1 1 calc R . . C 5
C28E C -0.0191(4) 0.3452(2) 0.1560(2) 0.0407(11) Uani 1 1 d . U . C 5
H28E H 0.001651 0.368612 0.140140 0.049 Uiso 1 1 calc R . . C 5
C29E C 0.1629(4) 0.3068(2) 0.1721(2) 0.0445(11) Uani 1 1 d . U . C 5
H29E H 0.139722 0.291395 0.194221 0.053 Uiso 1 1 calc R . . C 5
C30E C 0.1722(5) 0.2897(3) 0.1360(2) 0.0528(12) Uani 1 1 d . U . C 5
H30E H 0.156063 0.260900 0.127679 0.063 Uiso 1 1 calc R . . C 5
C31E C 0.2142(5) 0.3265(2) 0.1114(3) 0.0542(12) Uani 1 1 d . U . C 5
H31E H 0.231112 0.324948 0.084672 0.065 Uiso 1 1 calc R . . C 5
C32E C 0.2229(5) 0.3615(2) 0.1343(2) 0.0480(11) Uani 1 1 d . U . C 5
H32E H 0.245845 0.389156 0.126077 0.058 Uiso 1 1 calc R . . C 5
C33E C 0.4026(4) 0.3540(2) 0.1875(2) 0.0390(11) Uani 1 1 d . U . C 5
H33E H 0.373354 0.331194 0.202324 0.047 Uiso 1 1 calc R . . C 5
C34E C 0.4621(4) 0.3516(2) 0.1576(2) 0.0421(11) Uani 1 1 d . U . C 5
H34E H 0.480298 0.326938 0.148496 0.050 Uiso 1 1 calc R . . C 5
C35E C 0.4909(4) 0.3935(2) 0.1429(2) 0.0430(11) Uani 1 1 d . U . C 5
H35E H 0.531103 0.401179 0.122402 0.052 Uiso 1 1 calc R . . C 5
C36E C 0.4484(4) 0.4209(2) 0.1646(2) 0.0391(11) Uani 1 1 d . U . C 5
H36E H 0.454918 0.450248 0.161712 0.047 Uiso 1 1 calc R . . C 5
C37E C 0.5702(4) 0.4199(2) 0.2470(2) 0.0338(11) Uani 1 1 d . U . C 5
H37E H 0.549216 0.391550 0.253725 0.041 Uiso 1 1 calc R . . C 5
C38E C 0.6559(4) 0.4367(2) 0.2329(2) 0.0355(11) Uani 1 1 d . U . C 5
H38E H 0.702093 0.421594 0.227255 0.043 Uiso 1 1 calc R . . C 5
C39E C 0.6613(4) 0.4818(2) 0.2285(2) 0.0369(11) Uani 1 1 d . U . C 5
H39E H 0.712694 0.501564 0.220619 0.044 Uiso 1 1 calc R . . C 5
C40E C 0.5759(4) 0.4907(2) 0.2382(2) 0.0335(11) Uani 1 1 d . U . C 5
H40E H 0.558838 0.517264 0.237380 0.040 Uiso 1 1 calc R . . C 5
C41E C 0.6015(4) 0.4750(2) 0.3380(2) 0.0358(11) Uani 1 1 d . U . C 5
H41E H 0.589571 0.445210 0.336044 0.043 Uiso 1 1 calc R . . C 5
C42E C 0.6866(4) 0.5006(2) 0.3495(2) 0.0392(11) Uani 1 1 d . U . C 5
H42E H 0.742720 0.491804 0.357247 0.047 Uiso 1 1 calc R . . C 5
C43E C 0.6745(4) 0.5435(2) 0.3474(2) 0.0408(11) Uani 1 1 d . U . C 5
H43E H 0.721467 0.567972 0.353818 0.049 Uiso 1 1 calc R . . C 5
C44E C 0.5826(4) 0.5428(2) 0.3344(2) 0.0387(11) Uani 1 1 d . U . C 5
H44E H 0.555749 0.566533 0.329389 0.046 Uiso 1 1 calc R . . C 5
C45E C 0.4958(4) 0.5013(2) 0.4186(2) 0.0423(11) Uani 1 1 d . U . C 5
H45E H 0.506837 0.473738 0.415447 0.051 Uiso 1 1 calc R . . C 5
C46E C 0.5410(5) 0.5305(2) 0.4470(2) 0.0512(12) Uani 1 1 d . U . C 5
H46E H 0.588406 0.527062 0.466974 0.061 Uiso 1 1 calc R . . C 5
C47E C 0.5035(5) 0.5676(2) 0.4411(2) 0.0495(12) Uani 1 1 d . U . C 5
H47E H 0.521285 0.593226 0.456625 0.059 Uiso 1 1 calc R . . C 5
C48E C 0.4363(4) 0.5590(2) 0.4083(2) 0.0410(11) Uani 1 1 d . U . C 5
H48E H 0.400545 0.577857 0.397228 0.049 Uiso 1 1 calc R . . C 5
C49E C 0.2882(4) 0.4956(2) 0.4565(2) 0.0365(11) Uani 1 1 d . U . C 5
H49E H 0.322122 0.473872 0.456766 0.044 Uiso 1 1 calc R . . C 5
C50E C 0.2820(4) 0.5203(2) 0.4890(2) 0.0408(11) Uani 1 1 d . U . C 5
H50E H 0.310758 0.519167 0.515518 0.049 Uiso 1 1 calc R . . C 5
C51E C 0.2231(4) 0.5484(2) 0.4754(2) 0.0398(11) Uani 1 1 d . U . C 5
H51E H 0.205614 0.569401 0.491352 0.048 Uiso 1 1 calc R . . C 5
C52E C 0.1968(4) 0.5395(2) 0.4353(2) 0.0362(11) Uani 1 1 d . U . C 5
H52E H 0.157434 0.553175 0.418697 0.043 Uiso 1 1 calc R . . C 5
C53E C 0.0593(4) 0.4487(2) 0.4416(2) 0.0366(11) Uani 1 1 d . U . C 5
H53E H 0.106300 0.434309 0.450878 0.044 Uiso 1 1 calc R . . C 5
C54E C -0.0092(4) 0.4587(2) 0.4641(2) 0.0409(11) Uani 1 1 d . U . C 5
H54E H -0.016080 0.452863 0.491608 0.049 Uiso 1 1 calc R . . C 5
C55E C -0.0658(4) 0.4790(2) 0.4388(2) 0.0390(11) Uani 1 1 d . U . C 5
H55E H -0.118355 0.488610 0.446464 0.047 Uiso 1 1 calc R . . C 5
C56E C -0.0330(4) 0.4830(2) 0.4005(2) 0.0364(11) Uani 1 1 d . U . C 5
H56E H -0.057941 0.495759 0.377932 0.044 Uiso 1 1 calc R . . C 5
C57E C -0.1002(4) 0.3860(2) 0.3764(2) 0.0380(11) Uani 1 1 d . U . C 5
H57E H -0.053974 0.376384 0.393129 0.046 Uiso 1 1 calc R . . C 5
C58E C -0.1957(4) 0.3806(2) 0.3824(2) 0.0443(11) Uani 1 1 d . U . C 5
H58E H -0.225875 0.366715 0.403916 0.053 Uiso 1 1 calc R . . C 5
C59E C -0.2364(4) 0.3997(2) 0.3504(2) 0.0435(11) Uani 1 1 d . U . C 5
H59E H -0.300047 0.401048 0.346606 0.052 Uiso 1 1 calc R . . C 5
C60E C -0.1701(4) 0.4162(2) 0.3252(2) 0.0369(11) Uani 1 1 d . U . C 5
H60E H -0.179398 0.430638 0.301233 0.044 Uiso 1 1 calc R . . C 5
N1G N 0.5520(3) 1.18376(16) 0.19500(17) 0.0378(9) Uani 1 1 d . U . D 8
N2G N 0.3431(3) 1.17187(17) 0.16194(17) 0.0362(9) Uani 1 1 d . U . D 8
N3G N 0.1611(3) 1.13284(17) 0.17411(17) 0.0371(9) Uani 1 1 d . U . D 8
N4G N 0.0431(3) 1.06814(16) 0.22692(17) 0.0335(9) Uani 1 1 d . U . D 8
N5G N 0.0470(3) 1.02334(16) 0.29897(17) 0.0350(9) Uani 1 1 d . U . D 8
N6G N 0.1832(3) 0.99992(16) 0.36908(16) 0.0339(9) Uani 1 1 d . U . D 8
N7G N 0.3707(3) 1.01332(18) 0.40010(18) 0.0422(9) Uani 1 1 d . U . D 8
N8G N 0.5722(3) 1.06201(17) 0.38812(17) 0.0366(9) Uani 1 1 d . U . D 8
N9G N 0.6795(3) 1.11147(16) 0.33604(17) 0.0357(9) Uani 1 1 d . U . D 8
N10G N 0.6721(3) 1.16051(16) 0.25598(17) 0.0362(9) Uani 1 1 d . U . D 8
C1G C 0.2980(4) 1.07617(19) 0.2475(2) 0.0317(9) Uani 1 1 d . U . D 8
C2G C 0.3006(4) 1.05193(19) 0.2821(2) 0.0307(9) Uani 1 1 d . U . D 8
C3G C 0.3961(4) 1.05826(19) 0.2993(2) 0.0309(9) Uani 1 1 d . U . D 8
C4G C 0.4512(4) 1.08679(19) 0.2716(2) 0.0302(9) Uani 1 1 d . U . D 8
C5G C 0.3885(4) 1.09604(19) 0.2407(2) 0.0317(9) Uani 1 1 d . U . D 8
C6G C 0.4107(4) 1.1319(2) 0.2151(2) 0.0337(9) Uani 1 1 d . U . D 8
C7G C 0.3284(4) 1.1399(2) 0.1918(2) 0.0339(9) Uani 1 1 d . U . D 8
C8G C 0.2357(4) 1.1202(2) 0.1991(2) 0.0337(9) Uani 1 1 d . U . D 8
C9G C 0.2151(4) 1.0876(2) 0.2289(2) 0.0327(9) Uani 1 1 d . U . D 8
C10G C 0.1326(4) 1.06689(19) 0.2478(2) 0.0318(9) Uani 1 1 d . U . D 8
C11G C 0.1345(4) 1.04202(19) 0.2834(2) 0.0328(9) Uani 1 1 d . U . D 8
C12G C 0.2250(4) 1.03706(19) 0.3053(2) 0.0308(9) Uani 1 1 d . U . D 8
C13G C 0.2523(4) 1.02268(19) 0.3436(2) 0.0310(9) Uani 1 1 d . U . D 8
C14G C 0.3482(4) 1.0288(2) 0.3611(2) 0.0355(9) Uani 1 1 d . U . D 8
C15G C 0.4271(4) 1.0512(2) 0.3373(2) 0.0340(9) Uani 1 1 d . U . D 8
C16G C 0.5267(4) 1.0692(2) 0.3488(2) 0.0343(9) Uani 1 1 d . U . D 8
C17G C 0.5823(4) 1.09708(19) 0.3206(2) 0.0318(9) Uani 1 1 d . U . D 8
C18G C 0.5413(4) 1.10745(19) 0.2830(2) 0.0323(9) Uani 1 1 d . U . D 8
C19G C 0.5745(4) 1.1391(2) 0.2535(2) 0.0350(9) Uani 1 1 d . U . D 8
C20G C 0.5118(4) 1.1511(2) 0.2213(2) 0.0351(9) Uani 1 1 d . U . D 8
C21G C 0.6209(4) 1.1798(2) 0.1685(2) 0.0425(11) Uani 1 1 d . U . D 8
H21G H 0.644746 1.155489 0.163498 0.051 Uiso 1 1 calc R . . D 8
C22G C 0.6458(5) 1.2184(2) 0.1518(2) 0.0438(11) Uani 1 1 d . U . D 8
H22G H 0.689151 1.224603 0.132259 0.053 Uiso 1 1 calc R . . D 8
C23G C 0.5963(5) 1.2488(2) 0.1682(2) 0.0463(11) Uani 1 1 d . U . D 8
H23G H 0.602040 1.277613 0.162297 0.056 Uiso 1 1 calc R . . D 8
C24G C 0.5383(5) 1.2253(2) 0.1948(2) 0.0440(11) Uani 1 1 d . U . D 8
H24G H 0.496580 1.235926 0.210120 0.053 Uiso 1 1 calc R . . D 8
C25G C 0.3902(5) 1.1670(2) 0.1277(2) 0.0431(11) Uani 1 1 d . U . D 8
H25G H 0.418821 1.144344 0.121681 0.052 Uiso 1 1 calc R . . D 8
C26G C 0.3863(5) 1.2029(2) 0.1039(2) 0.0487(12) Uani 1 1 d . U . D 8
H26G H 0.410617 1.208055 0.078686 0.058 Uiso 1 1 calc R . . D 8
C27G C 0.3388(5) 1.2298(2) 0.1252(2) 0.0480(12) Uani 1 1 d . U . D 8
H27G H 0.328207 1.256236 0.116807 0.058 Uiso 1 1 calc R . . D 8
C28G C 0.3109(5) 1.2100(2) 0.1608(2) 0.0453(11) Uani 1 1 d . U . D 8
H28G H 0.277040 1.220220 0.180164 0.054 Uiso 1 1 calc R . . D 8
C29G C 0.1477(4) 1.1301(2) 0.1323(2) 0.0438(11) Uani 1 1 d . U . D 8
H29G H 0.182705 1.117761 0.114824 0.053 Uiso 1 1 calc R . . D 8
C30G C 0.0725(4) 1.1488(2) 0.1209(2) 0.0464(11) Uani 1 1 d . U . D 8
H30G H 0.045941 1.150370 0.094075 0.056 Uiso 1 1 calc R . . D 8
C31G C 0.0428(5) 1.1652(2) 0.1563(2) 0.0456(11) Uani 1 1 d . U . D 8
H31G H -0.005449 1.180353 0.157240 0.055 Uiso 1 1 calc R . . D 8
C32G C 0.0968(4) 1.1550(2) 0.1890(2) 0.0404(11) Uani 1 1 d . U . D 8
H32G H 0.091948 1.161609 0.216471 0.048 Uiso 1 1 calc R . . D 8
C33G C 0.0165(4) 1.0549(2) 0.1876(2) 0.0397(11) Uani 1 1 d . U . D 8
H33G H 0.055095 1.044633 0.170267 0.048 Uiso 1 1 calc R . . D 8
C34G C -0.0720(4) 1.0583(2) 0.1766(2) 0.0428(11) Uani 1 1 d . U . D 8
H34G H -0.104985 1.051490 0.150812 0.051 Uiso 1 1 calc R . . D 8
C35G C -0.1069(4) 1.0742(2) 0.2117(2) 0.0394(11) Uani 1 1 d . U . D 8
H35G H -0.167703 1.079114 0.213027 0.047 Uiso 1 1 calc R . . D 8
C36G C -0.0357(4) 1.0812(2) 0.2432(2) 0.0381(11) Uani 1 1 d . U . D 8
H36G H -0.038031 1.092186 0.269644 0.046 Uiso 1 1 calc R . . D 8
C37G C -0.0231(4) 0.9917(2) 0.2786(2) 0.0389(11) Uani 1 1 d . U . D 8
H37G H -0.019348 0.978041 0.253552 0.047 Uiso 1 1 calc R . . D 8
C38G C -0.0982(4) 0.9843(2) 0.3015(2) 0.0429(11) Uani 1 1 d . U . D 8
H38G H -0.154354 0.964162 0.295374 0.051 Uiso 1 1 calc R . . D 8
C39G C -0.0758(4) 1.0125(2) 0.3360(2) 0.0412(11) Uani 1 1 d . U . D 8
H39G H -0.114110 1.014341 0.357068 0.049 Uiso 1 1 calc R . . D 8
C40G C 0.0131(4) 1.0369(2) 0.3332(2) 0.0394(11) Uani 1 1 d . U . D 8
H40G H 0.044636 1.058945 0.351511 0.047 Uiso 1 1 calc R . . D 8
C41G C 0.1195(4) 0.9628(2) 0.3566(2) 0.0375(11) Uani 1 1 d . U . D 8
H41G H 0.112438 0.949316 0.330679 0.045 Uiso 1 1 calc R . . D 8
C42G C 0.0686(4) 0.9493(2) 0.3884(2) 0.0395(11) Uani 1 1 d . U . D 8
H42G H 0.019976 0.925089 0.387956 0.047 Uiso 1 1 calc R . . D 8
C43G C 0.1016(4) 0.9778(2) 0.4217(2) 0.0417(11) Uani 1 1 d . U . D 8
H43G H 0.080069 0.975723 0.447698 0.050 Uiso 1 1 calc R . . D 8
C44G C 0.1719(4) 1.0097(2) 0.4095(2) 0.0415(11) Uani 1 1 d . U . D 8
H44G H 0.205517 1.033377 0.425359 0.050 Uiso 1 1 calc R . . D 8
C45G C 0.3531(4) 0.9698(2) 0.4094(2) 0.0475(11) Uani 1 1 d . U . D 8
H45G H 0.329856 0.946621 0.391064 0.057 Uiso 1 1 calc R . . D 8
C46G C 0.3764(5) 0.9683(3) 0.4499(2) 0.0533(12) Uani 1 1 d . U . D 8
H46G H 0.374515 0.943382 0.464425 0.064 Uiso 1 1 calc R . . D 8
C47G C 0.4037(5) 1.0098(3) 0.4669(3) 0.0544(12) Uani 1 1 d . U . D 8
H47G H 0.420905 1.017388 0.494546 0.065 Uiso 1 1 calc R . . D 8
C48G C 0.4008(4) 1.0371(3) 0.4358(2) 0.0494(12) Uani 1 1 d . U . D 8
H48G H 0.416501 1.066833 0.438330 0.059 Uiso 1 1 calc R . . D 8
C49G C 0.5940(4) 1.0230(2) 0.3986(2) 0.0437(11) Uani 1 1 d . U . D 8
H49G H 0.573771 0.997121 0.383686 0.052 Uiso 1 1 calc R . . D 8
C50G C 0.6507(5) 1.0298(2) 0.4348(2) 0.0463(12) Uani 1 1 d . U . D 8
H50G H 0.675848 1.009126 0.449030 0.056 Uiso 1 1 calc R . . D 8
C51G C 0.6647(4) 1.0733(2) 0.4467(2) 0.0444(11) Uani 1 1 d . U . D 8
H51G H 0.700518 1.086587 0.470273 0.053 Uiso 1 1 calc R . . D 8
C52G C 0.6165(4) 1.0923(2) 0.4178(2) 0.0412(11) Uani 1 1 d . U . D 8
H52G H 0.613838 1.121143 0.417943 0.049 Uiso 1 1 calc R . . D 8
C53G C 0.7462(4) 1.0870(2) 0.3430(2) 0.0410(11) Uani 1 1 d . U . D 8
H53G H 0.735800 1.057423 0.338527 0.049 Uiso 1 1 calc R . . D 8
C54G C 0.8301(4) 1.1128(2) 0.3576(2) 0.0432(11) Uani 1 1 d . U . D 8
H54G H 0.887187 1.104271 0.363871 0.052 Uiso 1 1 calc R . . D 8
C55G C 0.8146(4) 1.1538(2) 0.3612(2) 0.0432(11) Uani 1 1 d . U . D 8
H55G H 0.858556 1.177711 0.372274 0.052 Uiso 1 1 calc R . . D 8
C56G C 0.7220(4) 1.1535(2) 0.3456(2) 0.0399(11) Uani 1 1 d . U . D 8
H56G H 0.694193 1.177144 0.342265 0.048 Uiso 1 1 calc R . . D 8
C57G C 0.7439(4) 1.1385(2) 0.2517(2) 0.0437(11) Uani 1 1 d . U . D 8
H57G H 0.737093 1.108935 0.248302 0.052 Uiso 1 1 calc R . . D 8
C58G C 0.8269(5) 1.1686(2) 0.2536(2) 0.0469(11) Uani 1 1 d . U . D 8
H58G H 0.886841 1.163136 0.251136 0.056 Uiso 1 1 calc R . . D 8
C59G C 0.8053(5) 1.2091(2) 0.2599(2) 0.0475(11) Uani 1 1 d . U . D 8
H59G H 0.849165 1.234919 0.263796 0.057 Uiso 1 1 calc R . . D 8
C60G C 0.7097(4) 1.2043(2) 0.2592(2) 0.0437(11) Uani 1 1 d . U . D 8
H60G H 0.676115 1.226094 0.260726 0.052 Uiso 1 1 calc R . . D 8
Sc1A Sc 0.24294(12) 0.74630(6) 0.05947(6) 0.0533(5) Uani 0.8296(15) 1 d . U P E
1
Sc2A Sc 0.11164(10) 0.72658(6) 0.14238(5) 0.0467(5) Uani 0.8296(15) 1 d . U P E
1
Sc3A Sc 0.36158(13) 0.75315(7) 0.15975(7) 0.0657(6) Uani 0.8296(15) 1 d . U P E
1
Sc4A Sc 0.1983(7) 0.6879(3) 0.1405(3) 0.067(2) Uani 0.1704(15) 1 d . U P E 2
Sc5A Sc 0.3630(7) 0.7770(4) 0.1113(4) 0.080(3) Uani 0.1704(15) 1 d . U P E 2
Sc6A Sc 0.1294(7) 0.7605(4) 0.0777(3) 0.072(2) Uani 0.1704(15) 1 d . U P E 2
N1A N 0.2406(3) 0.74410(16) 0.12019(17) 0.0349(15) Uani 1 1 d . . . . .
Sc1C Sc 0.20425(10) 1.23688(5) 0.42874(5) 0.0422(5) Uani 0.8191(15) 1 d . U P F
3
Sc2C Sc 0.41925(10) 1.22947(6) 0.39551(6) 0.0453(5) Uani 0.8191(15) 1 d . U P F
3
Sc3C Sc 0.31014(13) 1.31409(6) 0.36169(6) 0.0549(6) Uani 0.8191(15) 1 d . U P F
3
Sc4C Sc 0.2509(7) 1.2572(3) 0.4456(3) 0.073(2) Uani 0.1809(15) 1 d . U P F 4
Sc5C Sc 0.4499(6) 1.2574(3) 0.4088(3) 0.058(2) Uani 0.1809(15) 1 d . U P F 4
Sc6C Sc 0.2551(7) 1.2631(3) 0.3334(3) 0.069(2) Uani 0.1809(15) 1 d . U P F 4
N1C N 0.3116(3) 1.25982(16) 0.39292(16) 0.0312(14) Uani 1 1 d . . . . .
C1F C 0.2684(4) 0.4469(2) 0.2618(2) 0.0109(16) Uiso 0.308(2) 1 d D U P C 6
C2F C 0.2800(4) 0.4706(2) 0.2988(2) 0.0120(16) Uiso 0.308(2) 1 d D U P C 6
C3F C 0.1917(5) 0.4654(3) 0.31421(19) 0.0142(16) Uiso 0.308(2) 1 d D U P C 6
C4F C 0.1251(4) 0.4403(3) 0.2855(2) 0.0136(16) Uiso 0.308(2) 1 d D U P C 6
C5F C 0.1729(5) 0.4274(3) 0.2540(2) 0.0116(16) Uiso 0.308(2) 1 d D U P C 6
C6F C 0.1426(5) 0.3935(3) 0.2224(3) 0.0146(16) Uiso 0.308(2) 1 d D U P C 6
C7F C 0.2210(7) 0.3856(5) 0.2007(4) 0.0140(19) Uiso 0.308(2) 1 d D U P C 6
C8F C 0.3137(11) 0.4072(4) 0.2116(4) 0.0137(19) Uiso 0.308(2) 1 d D U P C 6
C9F C 0.3504(5) 0.4384(3) 0.2447(2) 0.0119(16) Uiso 0.308(2) 1 d D U P C 6
C10F C 0.4353(8) 0.4579(5) 0.2703(4) 0.0141(19) Uiso 0.308(2) 1 d D U P C 6
C11F C 0.4431(7) 0.4801(4) 0.3036(4) 0.0142(19) Uiso 0.308(2) 1 d D U P C 6
C12F C 0.3643(5) 0.4876(3) 0.3257(2) 0.0148(16) Uiso 0.308(2) 1 d D U P C 6
C13F C 0.3480(10) 0.4993(4) 0.3674(3) 0.0150(19) Uiso 0.308(2) 1 d D U P C 6
C14F C 0.2562(8) 0.4929(4) 0.3810(4) 0.0135(19) Uiso 0.308(2) 1 d D U P C 6
C15F C 0.1694(5) 0.4737(4) 0.3556(2) 0.0138(16) Uiso 0.308(2) 1 d D U P C 6
C16F C 0.0728(7) 0.4529(5) 0.3629(5) 0.0140(19) Uiso 0.308(2) 1 d D U P C 6
C17F C 0.0090(10) 0.4283(5) 0.3308(3) 0.0161(19) Uiso 0.308(2) 1 d D U P C 6
C18F C 0.0352(6) 0.4154(3) 0.2923(2) 0.0155(16) Uiso 0.308(2) 1 d D U P C 6
C19F C -0.0044(11) 0.3832(4) 0.2615(4) 0.0162(19) Uiso 0.308(2) 1 d D U P C 6
C20F C 0.0472(7) 0.3726(5) 0.2298(5) 0.0144(19) Uiso 0.308(2) 1 d D U P C 6
C1S C 0.1568(6) 0.8204(3) -0.0926(3) 0.078(3) Uani 1 1 d . . . G 7
H1SA H 0.162838 0.816754 -0.121453 0.117 Uiso 1 1 calc GR . . G 7
H1SB H 0.094225 0.806663 -0.086804 0.117 Uiso 1 1 calc GR . . G 7
H1SC H 0.202565 0.807688 -0.076993 0.117 Uiso 1 1 calc GR . . G 7
C2S C 0.1737(5) 0.8669(3) -0.0812(2) 0.059(3) Uani 1 1 d . . . G 7
C3S C 0.2237(6) 0.8959(3) -0.1046(3) 0.081(3) Uani 1 1 d . . . G 7
H3S H 0.247639 0.887046 -0.127966 0.097 Uiso 1 1 calc R . . G 7
C4S C 0.2392(6) 0.9389(3) -0.0934(3) 0.080(3) Uani 1 1 d . . . G 7
H4S H 0.274593 0.958692 -0.109494 0.096 Uiso 1 1 calc R . . G 7
C5S C 0.2056(6) 0.9532(3) -0.0606(3) 0.073(3) Uani 1 1 d . . . G 7
H5S H 0.216890 0.982528 -0.054402 0.088 Uiso 1 1 calc R . . G 7
C6S C 0.1548(6) 0.9253(3) -0.0359(3) 0.075(3) Uani 1 1 d . . . G 7
H6S H 0.132208 0.935032 -0.012487 0.090 Uiso 1 1 calc R . . G 7
C7S C 0.1369(5) 0.8807(3) -0.0467(3) 0.065(3) Uani 1 1 d . . . G 7
H7S H 0.100937 0.860916 -0.030858 0.078 Uiso 1 1 calc R . . G 7
C8S C -0.1898(5) 0.5814(2) 0.4526(2) 0.055(2) Uani 1 1 d . . . H 7
H8SA H -0.213319 0.581901 0.479113 0.083 Uiso 1 1 calc GR . . H 7
H8SB H -0.137834 0.566926 0.454045 0.083 Uiso 1 1 calc GR . . H 7
H8SC H -0.239457 0.566558 0.432861 0.083 Uiso 1 1 calc GR . . H 7
C9S C -0.1558(4) 0.6278(2) 0.4393(2) 0.041(2) Uani 1 1 d . . . H 7
C10S C -0.2152(4) 0.6453(2) 0.4130(2) 0.043(2) Uani 1 1 d . . . H 7
H10S H -0.275057 0.629429 0.403743 0.051 Uiso 1 1 calc R . . H 7
C11S C -0.1854(4) 0.6871(2) 0.3999(2) 0.044(2) Uani 1 1 d . . . H 7
H11S H -0.224429 0.699012 0.381406 0.053 Uiso 1 1 calc R . . H 7
C12S C -0.0994(4) 0.7100(2) 0.4145(2) 0.052(2) Uani 1 1 d . . . H 7
H12S H -0.079764 0.737807 0.406032 0.063 Uiso 1 1 calc R . . H 7
C13S C -0.0397(5) 0.6931(2) 0.4418(2) 0.047(2) Uani 1 1 d . . . H 7
H13S H 0.018919 0.709586 0.451816 0.057 Uiso 1 1 calc R . . H 7
C14S C -0.0677(4) 0.6513(2) 0.4543(2) 0.040(2) Uani 1 1 d . . . H 7
H14S H -0.027863 0.639453 0.472487 0.049 Uiso 1 1 calc R . . H 7


_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
O1A C1A 1.439(11) . ?
O1A C81A 1.327(14) . ?
O2A C2A 1.461(10) . ?
O2A C82A 1.487(12) . ?
C1A C2A 1.596(14) . ?
C1A C6A 1.522(13) . ?
C1A C10A 1.482(13) . ?
C2A C3A 1.508(14) . ?
C2A C12A 1.483(14) . ?
C3A C4A 1.483(14) . ?
C3A C15A 1.378(13) . ?
C3A Sc4A 2.824(12) . ?
C4A C5A 1.447(14) . ?
C4A C18A 1.441(13) . ?
C4A Sc4A 2.585(13) . ?
C5A C6A 1.409(13) . ?
C5A C20A 1.438(12) . ?
C6A C7A 1.461(12) . ?
C7A C8A 1.495(13) . ?
C7A C22A 1.460(12) . ?
C7A Sc1A 2.495(9) . ?
C8A C9A 1.500(13) . ?
C8A C24A 1.442(11) . ?
C8A Sc1A 2.283(9) . ?
C9A C10A 1.428(12) . ?
C9A C27A 1.428(12) . ?
C9A Sc1A 2.434(8) . ?
C9A Sc6A 2.537(14) . ?
C10A C11A 1.439(13) . ?
C10A Sc6A 2.364(13) . ?
C11A C12A 1.450(13) . ?
C11A C29A 1.430(13) . ?
C11A Sc6A 1.979(12) . ?
C12A C13A 1.447(13) . ?
C12A Sc2A 2.799(8) . ?
C12A Sc6A 2.665(13) . ?
C13A C14A 1.415(13) . ?
C13A C31A 1.446(13) . ?
C13A Sc2A 2.352(8) . ?
C14A C15A 1.507(13) . ?
C14A C34A 1.407(12) . ?
C14A Sc2A 2.230(8) . ?
C15A C16A 1.417(12) . ?
C15A Sc2A 2.472(8) . ?
C15A Sc4A 2.702(12) . ?
C16A C17A 1.491(13) . ?
C16A C35A 1.361(13) . ?
C16A Sc2A 2.641(9) . ?
C16A Sc4A 2.309(13) . ?
C17A C18A 1.373(13) . ?
C17A C38A 1.444(12) . ?
C17A Sc4A 2.074(13) . ?
C18A C19A 1.421(12) . ?
C18A Sc4A 2.200(13) . ?
C19A C20A 1.474(13) . ?
C19A C40A 1.421(11) . ?
C19A Sc4A 2.606(14) . ?
C20A C21A 1.364(12) . ?
C21A C22A 1.443(13) . ?
C21A C42A 1.407(11) . ?
C22A C23A 1.397(12) . ?
C22A Sc1A 2.682(9) . ?
C23A C24A 1.512(13) . ?
C23A C44A 1.414(11) . ?
C23A Sc1A 2.527(8) . ?
C24A C25A 1.446(13) . ?
C24A Sc1A 2.277(8) . ?
C25A C26A 1.410(13) . ?
C25A C46A 1.431(11) . ?
C25A Sc1A 2.466(8) . ?
C26A C27A 1.483(11) . ?
C26A C49A 1.448(12) . ?
C26A Sc1A 2.674(9) . ?
C27A C28A 1.438(13) . ?
C27A Sc1A 2.607(9) . ?
C27A Sc6A 2.382(14) . ?
C28A C29A 1.359(12) . ?
C28A C50A 1.540(12) . ?
C28A Sc6A 2.024(15) . ?
C29A C30A 1.447(13) . ?
C29A Sc6A 1.883(14) . ?
C30A C31A 1.478(13) . ?
C30A C52A 1.394(12) . ?
C30A Sc6A 2.451(14) . ?
C31A C32A 1.415(12) . ?
C31A Sc2A 2.535(9) . ?
C32A C33A 1.446(13) . ?
C32A C53A 1.345(12) . ?
C32A Sc2A 2.617(9) . ?
C33A C34A 1.408(12) . ?
C33A C56A 1.434(11) . ?
C33A Sc2A 2.432(9) . ?
C34A C35A 1.446(13) . ?
C34A Sc2A 2.247(8) . ?
C35A C36A 1.447(12) . ?
C35A Sc2A 2.527(9) . ?
C35A Sc4A 2.816(14) . ?
C36A C37A 1.390(14) . ?
C36A C57A 1.396(13) . ?
C37A C38A 1.414(13) . ?
C37A C60A 1.438(12) . ?
C37A Sc4A 2.878(14) . ?
C38A C39A 1.452(13) . ?
C38A Sc4A 2.417(14) . ?
C39A C40A 1.340(13) . ?
C39A C61A 1.486(12) . ?
C39A Sc4A 2.783(14) . ?
C40A C41A 1.492(13) . ?
C40A Sc4A 2.859(14) . ?
C41A C42A 1.376(13) . ?
C41A C63A 1.421(12) . ?
C42A C43A 1.457(12) . ?
C43A C44A 1.414(13) . ?
C43A C64A 1.449(13) . ?
C44A C45A 1.376(13) . ?
C45A C46A 1.474(13) . ?
C45A C66A 1.462(12) . ?
C45A Sc5A 2.471(15) . ?
C46A C47A 1.440(12) . ?
C46A Sc5A 2.724(15) . ?
C47A C48A 1.434(13) . ?
C47A C67A 1.423(12) . ?
C47A Sc5A 2.658(15) . ?
C48A C49A 1.418(11) . ?
C48A C70A 1.373(12) . ?
C49A C50A 1.435(12) . ?
C50A C51A 1.345(13) . ?
C50A Sc6A 2.742(14) . ?
C51A C52A 1.515(12) . ?
C51A C71A 1.385(12) . ?
C52A C53A 1.427(13) . ?
C53A C54A 1.492(11) . ?
C54A C55A 1.428(13) . ?
C54A C72A 1.312(12) . ?
C55A C56A 1.376(12) . ?
C55A C75A 1.404(12) . ?
C56A C57A 1.468(14) . ?
C57A C58A 1.429(12) . ?
C58A C59A 1.455(13) . ?
C58A C75A 1.452(13) . ?
C59A C60A 1.402(13) . ?
C59A C77A 1.382(12) . ?
C59A Sc3A 2.640(9) . ?
C60A C61A 1.440(13) . ?
C60A Sc3A 2.825(9) . ?
C61A C62A 1.384(12) . ?
C61A Sc3A 2.654(9) . ?
C62A C63A 1.471(14) . ?
C62A C78A 1.458(13) . ?
C62A Sc3A 2.379(10) . ?
C63A C64A 1.345(13) . ?
C63A Sc3A 2.755(10) . ?
C64A C65A 1.429(13) . ?
C65A C66A 1.408(13) . ?
C65A C79A 1.416(13) . ?
C65A Sc3A 2.775(8) . ?
C65A Sc5A 2.459(13) . ?
C66A C67A 1.493(13) . ?
C66A Sc5A 2.261(13) . ?
C67A C68A 1.404(13) . ?
C67A Sc5A 2.354(13) . ?
C68A C69A 1.411(13) . ?
C68A C80A 1.406(12) . ?
C68A Sc5A 2.631(14) . ?
C69A C70A 1.449(12) . ?
C69A C73A 1.449(13) . ?
C70A C71A 1.414(12) . ?
C71A C72A 1.475(13) . ?
C72A C73A 1.397(12) . ?
C73A C74A 1.391(12) . ?
C74A C75A 1.426(12) . ?
C74A C76A 1.434(12) . ?
C76A C77A 1.481(12) . ?
C76A C80A 1.392(12) . ?
C76A Sc3A 2.559(8) . ?
C77A C78A 1.470(13) . ?
C77A Sc3A 2.329(8) . ?
C78A C79A 1.498(13) . ?
C78A Sc3A 2.227(8) . ?
C79A C80A 1.428(13) . ?
C79A Sc3A 2.376(8) . ?
C79A Sc5A 2.746(13) . ?
C80A Sc3A 2.564(8) . ?
C80A Sc5A 2.775(14) . ?
O1C C1C 1.395(9) . ?
O1C C81C 1.387(9) . ?
O2C C2C 1.440(10) . ?
O2C C82C 1.478(9) . ?
C1C C2C 1.641(11) . ?
C1C C6C 1.574(12) . ?
C1C C10C 1.509(10) . ?
C2C C3C 1.492(11) . ?
C2C C12C 1.517(11) . ?
C3C C4C 1.399(12) . ?
C3C C15C 1.467(10) . ?
C3C Sc5C 2.671(12) . ?
C4C C5C 1.412(12) . ?
C4C C18C 1.530(12) . ?
C5C C6C 1.379(10) . ?
C5C C20C 1.474(10) . ?
C5C Sc4C 2.697(13) . ?
C6C C7C 1.398(11) . ?
C6C Sc4C 2.400(13) . ?
C7C C8C 1.373(10) . ?
C7C C22C 1.541(13) . ?
C7C Sc1C 2.453(8) . ?
C7C Sc4C 2.094(13) . ?
C8C C9C 1.491(12) . ?
C8C C24C 1.398(11) . ?
C8C Sc1C 2.230(8) . ?
C8C Sc4C 2.438(12) . ?
C9C C10C 1.371(11) . ?
C9C C27C 1.412(11) . ?
C9C Sc1C 2.362(8) . ?
C9C Sc4C 2.827(12) . ?
C10C C11C 1.447(12) . ?
C10C Sc1C 2.825(8) . ?
C11C C12C 1.528(11) . ?
C11C C29C 1.357(11) . ?
C12C C13C 1.376(12) . ?
C12C Sc2C 2.806(8) . ?
C13C C14C 1.505(11) . ?
C13C C31C 1.422(12) . ?
C13C Sc2C 2.381(9) . ?
C14C C15C 1.403(12) . ?
C14C C34C 1.487(13) . ?
C14C Sc2C 2.225(8) . ?
C14C Sc5C 2.442(13) . ?
C15C C16C 1.411(12) . ?
C15C Sc2C 2.445(7) . ?
C15C Sc5C 2.138(12) . ?
C16C C17C 1.394(12) . ?
C16C C35C 1.488(13) . ?
C16C Sc2C 2.697(7) . ?
C16C Sc5C 1.989(11) . ?
C17C C18C 1.428(12) . ?
C17C C38C 1.450(12) . ?
C17C Sc5C 2.454(11) . ?
C18C C19C 1.383(13) . ?
C19C C20C 1.448(11) . ?
C19C C40C 1.465(13) . ?
C20C C21C 1.379(11) . ?
C20C Sc4C 2.787(12) . ?
C21C C22C 1.283(11) . ?
C21C C42C 1.531(12) . ?
C21C Sc4C 2.476(13) . ?
C22C C23C 1.472(10) . ?
C22C Sc1C 2.627(8) . ?
C22C Sc4C 2.102(13) . ?
C23C C24C 1.363(11) . ?
C23C C44C 1.415(12) . ?
C23C Sc1C 2.494(8) . ?
C23C Sc4C 2.469(13) . ?
C24C C25C 1.483(11) . ?
C24C Sc1C 2.239(7) . ?
C24C Sc4C 2.618(12) . ?
C25C C26C 1.457(13) . ?
C25C C46C 1.384(12) . ?
C25C Sc1C 2.452(7) . ?
C26C C27C 1.423(12) . ?
C26C C49C 1.403(12) . ?
C26C Sc1C 2.626(8) . ?
C27C C28C 1.479(13) . ?
C27C Sc1C 2.517(8) . ?
C28C C29C 1.400(12) . ?
C28C C50C 1.431(12) . ?
C29C C30C 1.411(13) . ?
C30C C31C 1.415(11) . ?
C30C C52C 1.490(12) . ?
C31C C32C 1.403(12) . ?
C31C Sc2C 2.551(8) . ?
C32C C33C 1.480(10) . ?
C32C C53C 1.371(11) . ?
C32C Sc2C 2.587(8) . ?
C33C C34C 1.372(11) . ?
C33C C56C 1.399(12) . ?
C33C Sc2C 2.472(8) . ?
C34C C35C 1.533(12) . ?
C34C Sc2C 2.254(7) . ?
C34C Sc5C 2.440(12) . ?
C35C C36C 1.500(13) . ?
C35C Sc2C 2.584(7) . ?
C35C Sc5C 2.158(11) . ?
C36C C37C 1.384(13) . ?
C36C C57C 1.465(11) . ?
C36C Sc5C 2.706(12) . ?
C37C C38C 1.409(12) . ?
C37C C60C 1.378(13) . ?
C38C C39C 1.418(13) . ?
C39C C40C 1.469(13) . ?
C39C C61C 1.413(13) . ?
C40C C41C 1.428(13) . ?
C41C C42C 1.473(12) . ?
C41C C63C 1.446(12) . ?
C42C C43C 1.372(11) . ?
C43C C44C 1.495(11) . ?
C43C C64C 1.427(12) . ?
C44C C45C 1.296(11) . ?
C45C C46C 1.536(12) . ?
C45C C66C 1.419(12) . ?
C46C C47C 1.432(12) . ?
C47C C48C 1.386(13) . ?
C47C C67C 1.410(12) . ?
C48C C49C 1.456(12) . ?
C48C C70C 1.442(12) . ?
C49C C50C 1.395(12) . ?
C50C C51C 1.406(13) . ?
C51C C52C 1.421(13) . ?
C51C C71C 1.424(12) . ?
C52C C53C 1.418(12) . ?
C53C C54C 1.469(12) . ?
C54C C55C 1.350(11) . ?
C54C C72C 1.366(12) . ?
C55C C56C 1.555(11) . ?
C55C C75C 1.453(12) . ?
C56C C57C 1.410(11) . ?
C57C C58C 1.407(11) . ?
C58C C59C 1.473(12) . ?
C58C C75C 1.389(10) . ?
C59C C60C 1.417(12) . ?
C59C C77C 1.398(12) . ?
C59C Sc3C 2.698(8) . ?
C60C C61C 1.494(13) . ?
C60C Sc3C 2.857(8) . ?
C61C C62C 1.386(13) . ?
C61C Sc3C 2.689(7) . ?
C62C C63C 1.487(13) . ?
C62C C78C 1.411(12) . ?
C62C Sc3C 2.381(8) . ?
C63C C64C 1.391(11) . ?
C63C Sc3C 2.726(8) . ?
C64C C65C 1.417(12) . ?
C65C C66C 1.480(11) . ?
C65C C79C 1.414(12) . ?
C65C Sc3C 2.774(9) . ?
C66C C67C 1.366(12) . ?
C67C C68C 1.479(12) . ?
C68C C69C 1.422(12) . ?
C68C C80C 1.382(10) . ?
C68C Sc6C 2.395(13) . ?
C69C C70C 1.460(12) . ?
C69C C73C 1.411(12) . ?
C69C Sc6C 2.254(13) . ?
C70C C71C 1.337(13) . ?
C70C Sc6C 2.686(12) . ?
C71C C72C 1.492(12) . ?
C72C C73C 1.429(13) . ?
C72C Sc6C 2.690(13) . ?
C73C C74C 1.440(11) . ?
C73C Sc6C 2.240(13) . ?
C74C C75C 1.451(12) . ?
C74C C76C 1.420(12) . ?
C74C Sc6C 2.366(13) . ?
C76C C77C 1.445(10) . ?
C76C C80C 1.409(11) . ?
C76C Sc3C 2.548(8) . ?
C76C Sc6C 2.477(13) . ?
C77C C78C 1.511(13) . ?
C77C Sc3C 2.354(8) . ?
C78C C79C 1.488(11) . ?
C78C Sc3C 2.247(9) . ?
C79C C80C 1.463(11) . ?
C79C Sc3C 2.375(9) . ?
C80C Sc3C 2.593(8) . ?
C80C Sc6C 2.503(13) . ?
N1I C20I 1.418(8) . ?
N1I C21I 1.375(8) . ?
N1I C24I 1.401(9) . ?
N2I C7I 1.422(8) . ?
N2I C25I 1.381(8) . ?
N2I C28I 1.409(9) . ?
N3I C8I 1.425(8) . ?
N3I C29I 1.383(9) . ?
N3I C32I 1.394(8) . ?
N4I C10I 1.457(8) . ?
N4I C33I 1.356(9) . ?
N4I C36I 1.391(8) . ?
N5I C11I 1.390(8) . ?
N5I C37I 1.404(9) . ?
N5I C40I 1.389(8) . ?
N6I C13I 1.398(8) . ?
N6I C41I 1.413(9) . ?
N6I C44I 1.350(9) . ?
N7I C14I 1.418(9) . ?
N7I C45I 1.389(9) . ?
N7I C48I 1.371(9) . ?
N8I C16I 1.407(8) . ?
N8I C49I 1.399(9) . ?
N8I C52I 1.376(9) . ?
N9I C17I 1.418(7) . ?
N9I C53I 1.388(8) . ?
N9I C56I 1.405(8) . ?
N10I C19I 1.415(7) . ?
N10I C57I 1.389(8) . ?
N10I C60I 1.413(8) . ?
C1I C2I 1.403(9) . ?
C1I C5I 1.369(8) . ?
C1I C9I 1.449(9) . ?
C2I C3I 1.410(8) . ?
C2I C12I 1.393(9) . ?
C3I C4I 1.395(8) . ?
C3I C15I 1.365(9) . ?
C4I C5I 1.406(9) . ?
C4I C18I 1.415(8) . ?
C5I C6I 1.354(9) . ?
C6I C7I 1.479(9) . ?
C6I C20I 1.425(8) . ?
C7I C8I 1.425(9) . ?
C8I C9I 1.423(9) . ?
C9I C10I 1.449(9) . ?
C10I C11I 1.385(10) . ?
C11I C12I 1.479(9) . ?
C12I C13I 1.460(10) . ?
C13I C14I 1.462(9) . ?
C14I C15I 1.432(8) . ?
C15I C16I 1.456(8) . ?
C16I C17I 1.423(8) . ?
C17I C18I 1.426(9) . ?
C18I C19I 1.450(8) . ?
C19I C20I 1.480(9) . ?
C21I C22I 1.377(9) . ?
C22I C23I 1.449(10) . ?
C23I C24I 1.362(9) . ?
C25I C26I 1.347(10) . ?
C26I C27I 1.455(10) . ?
C27I C28I 1.327(9) . ?
C29I C30I 1.365(10) . ?
C30I C31I 1.413(10) . ?
C31I C32I 1.389(10) . ?
C33I C34I 1.386(9) . ?
C34I C35I 1.386(10) . ?
C35I C36I 1.366(10) . ?
C37I C38I 1.385(8) . ?
C38I C39I 1.382(10) . ?
C39I C40I 1.353(9) . ?
C41I C42I 1.355(9) . ?
C42I C43I 1.410(10) . ?
C43I C44I 1.372(9) . ?
C45I C46I 1.337(10) . ?
C46I C47I 1.449(11) . ?
C47I C48I 1.323(10) . ?
C49I C50I 1.357(10) . ?
C50I C51I 1.398(10) . ?
C51I C52I 1.392(10) . ?
C53I C54I 1.325(9) . ?
C54I C55I 1.402(10) . ?
C55I C56I 1.376(9) . ?
C57I C58I 1.367(8) . ?
C58I C59I 1.417(10) . ?
C59I C60I 1.328(8) . ?
N1H C20H 1.406(7) . ?
N1H C21H 1.392(8) . ?
N1H C24H 1.402(8) . ?
N2H C7H 1.429(8) . ?
N2H C25H 1.344(8) . ?
N2H C28H 1.384(9) . ?
N3H C8H 1.405(9) . ?
N3H C29H 1.417(9) . ?
N3H C32H 1.411(9) . ?
N4H C10H 1.418(9) . ?
N4H C33H 1.394(9) . ?
N4H C36H 1.357(9) . ?
N5H C11H 1.424(8) . ?
N5H C37H 1.379(8) . ?
N5H C40H 1.384(9) . ?
N6H C13H 1.429(8) . ?
N6H C41H 1.392(8) . ?
N6H C44H 1.356(9) . ?
N7H C14H 1.444(8) . ?
N7H C45H 1.368(7) . ?
N7H C48H 1.375(8) . ?
N8H C16H 1.440(9) . ?
N8H C49H 1.386(8) . ?
N8H C52H 1.376(9) . ?
N9H C17H 1.384(9) . ?
N9H C53H 1.363(9) . ?
N9H C56H 1.406(8) . ?
N10H C19H 1.420(8) . ?
N10H C57H 1.376(8) . ?
N10H C60H 1.417(8) . ?
C1H C2H 1.425(9) . ?
C1H C5H 1.380(9) . ?
C1H C9H 1.381(10) . ?
C2H C3H 1.367(10) . ?
C2H C12H 1.387(9) . ?
C3H C4H 1.396(9) . ?
C3H C15H 1.420(10) . ?
C4H C5H 1.370(10) . ?
C4H C18H 1.381(10) . ?
C5H C6H 1.423(9) . ?
C6H C7H 1.411(10) . ?
C6H C20H 1.398(9) . ?
C7H C8H 1.469(9) . ?
C8H C9H 1.436(9) . ?
C9H C10H 1.458(9) . ?
C10H C11H 1.495(8) . ?
C11H C12H 1.422(10) . ?
C12H C13H 1.436(10) . ?
C13H C14H 1.490(10) . ?
C14H C15H 1.400(8) . ?
C15H C16H 1.411(10) . ?
C16H C17H 1.488(9) . ?
C17H C18H 1.421(10) . ?
C18H C19H 1.392(9) . ?
C19H C20H 1.542(10) . ?
C21H C22H 1.351(8) . ?
C22H C23H 1.380(10) . ?
C23H C24H 1.338(8) . ?
C25H C26H 1.333(9) . ?
C26H C27H 1.419(10) . ?
C27H C28H 1.375(9) . ?
C29H C30H 1.378(10) . ?
C30H C31H 1.421(11) . ?
C31H C32H 1.369(11) . ?
C33H C34H 1.319(10) . ?
C34H C35H 1.419(10) . ?
C35H C36H 1.363(10) . ?
C37H C38H 1.363(9) . ?
C38H C39H 1.395(11) . ?
C39H C40H 1.331(9) . ?
C41H C42H 1.354(9) . ?
C42H C43H 1.408(11) . ?
C43H C44H 1.354(9) . ?
C45H C46H 1.382(9) . ?
C46H C47H 1.404(9) . ?
C47H C48H 1.367(8) . ?
C49H C50H 1.361(10) . ?
C50H C51H 1.409(9) . ?
C51H C52H 1.373(9) . ?
C53H C54H 1.331(10) . ?
C54H C55H 1.412(10) . ?
C55H C56H 1.353(10) . ?
C57H C58H 1.386(9) . ?
C58H C59H 1.427(10) . ?
C59H C60H 1.340(9) . ?
N1E C7E 1.471(9) . ?
N1E C25E 1.415(8) . ?
N1E C28E 1.364(9) . ?
N2E C8E 1.414(11) . ?
N2E C29E 1.395(9) . ?
N2E C32E 1.375(9) . ?
N3E C10E 1.459(11) . ?
N3E C33E 1.361(9) . ?
N3E C36E 1.400(8) . ?
N4E C11E 1.425(9) . ?
N4E C37E 1.382(8) . ?
N4E C40E 1.398(8) . ?
N5E C13E 1.395(9) . ?
N5E C41E 1.371(8) . ?
N5E C44E 1.404(8) . ?
N6E C14E 1.439(10) . ?
N6E C45E 1.361(9) . ?
N6E C48E 1.367(9) . ?
N7E C16E 1.371(10) . ?
N7E C49E 1.364(8) . ?
N7E C52E 1.376(9) . ?
N8E C17E 1.426(10) . ?
N8E C53E 1.371(8) . ?
N8E C56E 1.406(8) . ?
N9E C19E 1.466(10) . ?
N9E C57E 1.339(8) . ?
N9E C60E 1.351(8) . ?
N10E C20E 1.457(9) . ?
N10E C21E 1.402(9) . ?
N10E C24E 1.356(9) . ?
C1E C2E 1.403(7) . ?
C1E C5E 1.406(7) . ?
C1E C9E 1.413(9) . ?
C2E C3E 1.408(8) . ?
C2E C12E 1.395(7) . ?
C3E C4E 1.406(7) . ?
C3E C15E 1.398(8) . ?
C4E C5E 1.394(8) . ?
C4E C18E 1.424(8) . ?
C5E C6E 1.405(7) . ?
C6E C7E 1.418(9) . ?
C6E C20E 1.430(9) . ?
C7E C8E 1.480(12) . ?
C8E C9E 1.433(9) . ?
C9E C10E 1.422(8) . ?
C10E C11E 1.460(11) . ?
C11E C12E 1.418(9) . ?
C12E C13E 1.419(9) . ?
C13E C14E 1.482(13) . ?
C14E C15E 1.414(8) . ?
C15E C16E 1.425(9) . ?
C16E C17E 1.484(11) . ?
C17E C18E 1.423(9) . ?
C18E C19E 1.428(8) . ?
C19E C20E 1.413(13) . ?
C21E C22E 1.368(9) . ?
C22E C23E 1.326(11) . ?
C23E C24E 1.342(9) . ?
C25E C26E 1.307(9) . ?
C26E C27E 1.374(11) . ?
C27E C28E 1.388(9) . ?
C29E C30E 1.319(11) . ?
C30E C31E 1.492(11) . ?
C31E C32E 1.309(11) . ?
C33E C34E 1.372(10) . ?
C34E C35E 1.422(10) . ?
C35E C36E 1.386(10) . ?
C37E C38E 1.371(8) . ?
C38E C39E 1.438(9) . ?
C39E C40E 1.387(9) . ?
C41E C42E 1.348(8) . ?
C42E C43E 1.417(10) . ?
C43E C44E 1.357(9) . ?
C45E C46E 1.327(10) . ?
C46E C47E 1.412(11) . ?
C47E C48E 1.363(9) . ?
C49E C50E 1.330(10) . ?
C50E C51E 1.414(10) . ?
C51E C52E 1.338(9) . ?
C53E C54E 1.373(10) . ?
C54E C55E 1.375(10) . ?
C55E C56E 1.376(10) . ?
C57E C58E 1.392(9) . ?
C58E C59E 1.368(10) . ?
C59E C60E 1.353(9) . ?
N1G C20G 1.427(8) . ?
N1G C21G 1.402(9) . ?
N1G C24G 1.380(9) . ?
N2G C7G 1.421(8) . ?
N2G C25G 1.384(9) . ?
N2G C28G 1.388(9) . ?
N3G C8G 1.424(8) . ?
N3G C29G 1.359(9) . ?
N3G C32G 1.395(9) . ?
N4G C10G 1.419(8) . ?
N4G C33G 1.342(9) . ?
N4G C36G 1.437(9) . ?
N5G C11G 1.428(7) . ?
N5G C37G 1.386(7) . ?
N5G C40G 1.358(9) . ?
N6G C13G 1.447(8) . ?
N6G C41G 1.372(7) . ?
N6G C44G 1.381(9) . ?
N7G C14G 1.409(9) . ?
N7G C45G 1.401(9) . ?
N7G C48G 1.365(9) . ?
N8G C16G 1.435(8) . ?
N8G C49G 1.385(9) . ?
N8G C52G 1.371(8) . ?
N9G C17G 1.431(7) . ?
N9G C53G 1.370(9) . ?
N9G C56G 1.371(8) . ?
N10G C19G 1.432(7) . ?
N10G C57G 1.386(9) . ?
N10G C60G 1.389(8) . ?
C1G C2G 1.384(9) . ?
C1G C5G 1.374(8) . ?
C1G C9G 1.416(9) . ?
C2G C3G 1.419(8) . ?
C2G C12G 1.396(8) . ?
C3G C4G 1.466(9) . ?
C3G C15G 1.322(9) . ?
C4G C5G 1.374(9) . ?
C4G C18G 1.351(8) . ?
C5G C6G 1.427(9) . ?
C6G C7G 1.428(9) . ?
C6G C20G 1.462(8) . ?
C7G C8G 1.404(8) . ?
C8G C9G 1.443(9) . ?
C9G C10G 1.439(8) . ?
C10G C11G 1.419(9) . ?
C11G C12G 1.477(8) . ?
C12G C13G 1.392(9) . ?
C13G C14G 1.428(8) . ?
C14G C15G 1.505(9) . ?
C15G C16G 1.451(8) . ?
C16G C17G 1.468(9) . ?
C17G C18G 1.391(9) . ?
C18G C19G 1.449(9) . ?
C19G C20G 1.438(9) . ?
C21G C22G 1.350(10) . ?
C22G C23G 1.442(11) . ?
C23G C24G 1.385(10) . ?
C25G C26G 1.404(10) . ?
C26G C27G 1.414(11) . ?
C27G C28G 1.385(10) . ?
C29G C30G 1.374(10) . ?
C30G C31G 1.401(11) . ?
C31G C32G 1.350(10) . ?
C33G C34G 1.328(9) . ?
C34G C35G 1.419(10) . ?
C35G C36G 1.372(9) . ?
C37G C38G 1.361(9) . ?
C38G C39G 1.400(10) . ?
C39G C40G 1.373(8) . ?
C41G C42G 1.353(9) . ?
C42G C43G 1.390(9) . ?
C43G C44G 1.376(9) . ?
C45G C46G 1.340(11) . ?
C46G C47G 1.389(11) . ?
C47G C48G 1.353(11) . ?
C49G C50G 1.365(10) . ?
C50G C51G 1.402(10) . ?
C51G C52G 1.351(10) . ?
C53G C54G 1.359(8) . ?
C54G C55G 1.379(10) . ?
C55G C56G 1.390(9) . ?
C57G C58G 1.372(9) . ?
C58G C59G 1.407(10) . ?
C59G C60G 1.361(9) . ?
Sc1A Sc2A 3.442(2) . ?
Sc1A Sc3A 3.541(3) . ?
Sc1A N1A 1.989(6) . ?
Sc2A N1A 2.040(5) . ?
Sc3A N1A 2.048(5) . ?
Sc4A N1A 1.921(11) . ?
Sc5A Sc6A 3.394(14) . ?
Sc5A N1A 1.915(11) . ?
Sc6A N1A 2.184(12) . ?
Sc1C Sc2C 3.442(2) . ?
Sc1C N1C 2.053(5) . ?
Sc2C N1C 1.996(5) . ?
Sc3C N1C 2.028(6) . ?
Sc4C Sc5C 3.222(13) . ?
Sc4C N1C 1.996(11) . ?
Sc5C Sc6C 3.613(13) . ?
Sc5C N1C 2.044(9) . ?
Sc6C N1C 2.054(11) . ?
C1F C2F 1.391(9) . ?
C1F C5F 1.395(8) . ?
C1F C9F 1.431(9) . ?
C2F C3F 1.396(9) . ?
C2F C12F 1.442(8) . ?
C3F C4F 1.393(8) . ?
C3F C15F 1.451(9) . ?
C4F C5F 1.393(9) . ?
C4F C18F 1.417(9) . ?
C5F C6F 1.451(10) . ?
C6F C7F 1.453(12) . ?
C6F C20F 1.450(11) . ?
C7F C8F 1.390(17) . ?
C8F C9F 1.441(11) . ?
C9F C10F 1.442(11) . ?
C10F C11F 1.272(19) . ?
C11F C12F 1.463(11) . ?
C12F C13F 1.455(11) . ?
C13F C14F 1.417(19) . ?
C14F C15F 1.456(11) . ?
C15F C16F 1.463(11) . ?
C16F C17F 1.438(18) . ?
C17F C18F 1.423(11) . ?
C18F C19F 1.418(11) . ?
C19F C20F 1.41(2) . ?
C1S C2S 1.489(12) . ?
C2S C3S 1.345(13) . ?
C2S C7S 1.390(12) . ?
C3S C4S 1.381(14) . ?
C4S C5S 1.327(13) . ?
C5S C6S 1.361(13) . ?
C6S C7S 1.423(12) . ?
C8S C9S 1.543(10) . ?
C9S C10S 1.368(10) . ?
C9S C14S 1.384(8) . ?
C10S C11S 1.404(10) . ?
C11S C12S 1.348(9) . ?
C12S C13S 1.379(10) . ?
C13S C14S 1.390(10) . ?

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
C81A O1A C1A 120.7(9) . . ?
C2A O2A C82A 114.7(8) . . ?
O1A C1A C2A 110.3(7) . . ?
O1A C1A C6A 103.0(8) . . ?
O1A C1A C10A 113.9(8) . . ?
C6A C1A C2A 116.8(8) . . ?
C10A C1A C2A 105.7(8) . . ?
C10A C1A C6A 107.4(7) . . ?
O2A C2A C1A 113.1(7) . . ?
O2A C2A C3A 107.9(7) . . ?
O2A C2A C12A 103.5(7) . . ?
C3A C2A C1A 118.8(8) . . ?
C12A C2A C1A 104.9(8) . . ?
C12A C2A C3A 107.4(8) . . ?
C2A C3A Sc4A 117.7(6) . . ?
C4A C3A C2A 114.9(9) . . ?
C4A C3A Sc4A 65.3(5) . . ?
C15A C3A C2A 122.0(9) . . ?
C15A C3A C4A 119.2(8) . . ?
C15A C3A Sc4A 70.7(5) . . ?
C3A C4A Sc4A 83.2(5) . . ?
C5A C4A C3A 125.8(9) . . ?
C5A C4A Sc4A 97.8(5) . . ?
C18A C4A C3A 116.7(9) . . ?
C18A C4A C5A 108.9(8) . . ?
C18A C4A Sc4A 58.3(5) . . ?
C6A C5A C4A 119.5(9) . . ?
C6A C5A C20A 122.8(8) . . ?
C20A C5A C4A 108.8(8) . . ?
C5A C6A C1A 120.7(9) . . ?
C5A C6A C7A 116.8(8) . . ?
C7A C6A C1A 119.6(8) . . ?
C6A C7A C8A 125.8(8) . . ?
C6A C7A Sc1A 96.0(6) . . ?
C8A C7A Sc1A 64.2(5) . . ?
C22A C7A C6A 118.3(8) . . ?
C22A C7A C8A 108.0(7) . . ?
C22A C7A Sc1A 80.8(5) . . ?
C7A C8A C9A 112.4(7) . . ?
C7A C8A Sc1A 79.7(5) . . ?
C9A C8A Sc1A 77.0(5) . . ?
C24A C8A C7A 107.3(8) . . ?
C24A C8A C9A 122.8(8) . . ?
C24A C8A Sc1A 71.3(5) . . ?
C8A C9A Sc1A 66.0(4) . . ?
C8A C9A Sc6A 111.4(6) . . ?
C10A C9A C8A 118.7(8) . . ?
C10A C9A C27A 119.5(8) . . ?
C10A C9A Sc1A 93.6(5) . . ?
C10A C9A Sc6A 66.5(5) . . ?
C27A C9A C8A 113.2(7) . . ?
C27A C9A Sc1A 80.3(5) . . ?
C27A C9A Sc6A 67.2(5) . . ?
C1A C10A Sc6A 115.1(7) . . ?
C9A C10A C1A 129.3(9) . . ?
C9A C10A C11A 118.5(8) . . ?
C9A C10A Sc6A 79.9(5) . . ?
C11A C10A C1A 108.9(8) . . ?
C11A C10A Sc6A 56.6(5) . . ?
C10A C11A C12A 110.7(8) . . ?
C10A C11A Sc6A 86.0(6) . . ?
C12A C11A Sc6A 100.9(7) . . ?
C29A C11A C10A 122.5(8) . . ?
C29A C11A C12A 122.3(9) . . ?
C29A C11A Sc6A 64.7(6) . . ?
C2A C12A Sc2A 101.1(6) . . ?
C2A C12A Sc6A 108.4(6) . . ?
C11A C12A C2A 109.2(8) . . ?
C11A C12A Sc2A 98.4(5) . . ?
C11A C12A Sc6A 46.8(5) . . ?
C13A C12A C2A 126.4(9) . . ?
C13A C12A C11A 121.4(8) . . ?
C13A C12A Sc2A 57.1(4) . . ?
C13A C12A Sc6A 94.7(5) . . ?
C12A C13A Sc2A 91.8(5) . . ?
C14A C13A C12A 119.0(9) . . ?
C14A C13A C31A 114.8(8) . . ?
C14A C13A Sc2A 67.4(4) . . ?
C31A C13A C12A 116.6(8) . . ?
C31A C13A Sc2A 79.9(4) . . ?
C13A C14A C15A 114.6(8) . . ?
C13A C14A Sc2A 76.8(5) . . ?
C15A C14A Sc2A 80.3(4) . . ?
C34A C14A C13A 121.8(8) . . ?
C34A C14A C15A 107.2(8) . . ?
C34A C14A Sc2A 72.3(4) . . ?
C3A C15A C14A 124.1(9) . . ?
C3A C15A C16A 123.3(9) . . ?
C3A C15A Sc2A 96.7(5) . . ?
C3A C15A Sc4A 80.6(5) . . ?
C14A C15A Sc2A 62.8(4) . . ?
C14A C15A Sc4A 105.4(5) . . ?
C16A C15A C14A 104.9(8) . . ?
C16A C15A Sc2A 80.6(5) . . ?
C16A C15A Sc4A 58.7(5) . . ?
C15A C16A C17A 118.4(8) . . ?
C15A C16A Sc2A 67.4(5) . . ?
C15A C16A Sc4A 89.6(6) . . ?
C17A C16A Sc2A 107.2(5) . . ?
C17A C16A Sc4A 61.8(5) . . ?
C35A C16A C15A 111.1(9) . . ?
C35A C16A C17A 124.7(8) . . ?
C35A C16A Sc2A 70.1(5) . . ?
C35A C16A Sc4A 96.8(6) . . ?
C16A C17A Sc4A 78.9(6) . . ?
C18A C17A C16A 117.8(8) . . ?
C18A C17A C38A 120.2(8) . . ?
C18A C17A Sc4A 76.3(6) . . ?
C38A C17A C16A 113.1(8) . . ?
C38A C17A Sc4A 84.8(6) . . ?
C4A C18A Sc4A 87.9(6) . . ?
C17A C18A C4A 124.3(9) . . ?
C17A C18A C19A 120.6(8) . . ?
C17A C18A Sc4A 66.3(5) . . ?
C19A C18A C4A 106.6(8) . . ?
C19A C18A Sc4A 89.4(5) . . ?
C18A C19A C20A 110.3(7) . . ?
C18A C19A Sc4A 57.6(5) . . ?
C20A C19A Sc4A 97.8(6) . . ?
C40A C19A C18A 119.7(8) . . ?
C40A C19A C20A 121.1(7) . . ?
C40A C19A Sc4A 85.1(5) . . ?
C5A C20A C19A 105.4(8) . . ?
C21A C20A C5A 122.3(9) . . ?
C21A C20A C19A 121.6(8) . . ?
C20A C21A C22A 117.0(8) . . ?
C20A C21A C42A 117.3(8) . . ?
C42A C21A C22A 119.3(8) . . ?
C7A C22A Sc1A 66.7(5) . . ?
C21A C22A C7A 122.6(8) . . ?
C21A C22A Sc1A 105.0(6) . . ?
C23A C22A C7A 108.5(8) . . ?
C23A C22A C21A 120.9(7) . . ?
C23A C22A Sc1A 68.4(5) . . ?
C22A C23A C24A 109.5(7) . . ?
C22A C23A C44A 121.7(9) . . ?
C22A C23A Sc1A 80.7(5) . . ?
C24A C23A Sc1A 62.8(4) . . ?
C44A C23A C24A 121.4(8) . . ?
C44A C23A Sc1A 97.9(5) . . ?
C8A C24A C23A 106.6(8) . . ?
C8A C24A C25A 119.7(8) . . ?
C8A C24A Sc1A 71.8(5) . . ?
C23A C24A Sc1A 81.0(5) . . ?
C25A C24A C23A 119.9(7) . . ?
C25A C24A Sc1A 79.6(5) . . ?
C24A C25A Sc1A 65.2(4) . . ?
C26A C25A C24A 120.1(7) . . ?
C26A C25A C46A 115.8(8) . . ?
C26A C25A Sc1A 82.4(5) . . ?
C46A C25A C24A 116.4(8) . . ?
C46A C25A Sc1A 95.8(5) . . ?
C25A C26A C27A 118.8(8) . . ?
C25A C26A C49A 122.8(7) . . ?
C25A C26A Sc1A 66.1(5) . . ?
C27A C26A Sc1A 71.2(5) . . ?
C49A C26A C27A 108.4(8) . . ?
C49A C26A Sc1A 104.0(5) . . ?
C9A C27A C26A 124.6(8) . . ?
C9A C27A C28A 118.3(8) . . ?
C9A C27A Sc1A 67.0(5) . . ?
C9A C27A Sc6A 79.2(6) . . ?
C26A C27A Sc1A 76.2(5) . . ?
C26A C27A Sc6A 103.0(6) . . ?
C28A C27A C26A 107.8(7) . . ?
C28A C27A Sc1A 100.6(6) . . ?
C28A C27A Sc6A 57.8(6) . . ?
C27A C28A C50A 107.7(7) . . ?
C27A C28A Sc6A 85.2(7) . . ?
C29A C28A C27A 124.5(9) . . ?
C29A C28A C50A 121.6(8) . . ?
C29A C28A Sc6A 64.2(6) . . ?
C50A C28A Sc6A 99.7(6) . . ?
C11A C29A C30A 117.6(8) . . ?
C11A C29A Sc6A 71.9(6) . . ?
C28A C29A C11A 116.6(9) . . ?
C28A C29A C30A 117.3(8) . . ?
C28A C29A Sc6A 75.3(6) . . ?
C30A C29A Sc6A 93.9(7) . . ?
C29A C30A C31A 120.1(8) . . ?
C29A C30A Sc6A 50.0(5) . . ?
C31A C30A Sc6A 95.9(6) . . ?
C52A C30A C29A 123.5(8) . . ?
C52A C30A C31A 106.5(8) . . ?
C52A C30A Sc6A 98.0(6) . . ?
C13A C31A C30A 121.9(8) . . ?
C13A C31A Sc2A 66.0(5) . . ?
C30A C31A Sc2A 102.1(5) . . ?
C32A C31A C13A 123.9(9) . . ?
C32A C31A C30A 105.7(7) . . ?
C32A C31A Sc2A 77.3(5) . . ?
C31A C32A C33A 118.9(8) . . ?
C31A C32A Sc2A 70.9(5) . . ?
C33A C32A Sc2A 66.5(5) . . ?
C53A C32A C31A 110.3(8) . . ?
C53A C32A C33A 121.1(7) . . ?
C53A C32A Sc2A 104.2(6) . . ?
C32A C33A Sc2A 80.5(5) . . ?
C34A C33A C32A 116.9(7) . . ?
C34A C33A C56A 122.5(8) . . ?
C34A C33A Sc2A 65.4(5) . . ?
C56A C33A C32A 113.8(8) . . ?
C56A C33A Sc2A 99.2(5) . . ?
C14A C34A C33A 123.0(9) . . ?
C14A C34A C35A 107.6(8) . . ?
C14A C34A Sc2A 71.0(5) . . ?
C33A C34A C35A 116.4(7) . . ?
C33A C34A Sc2A 79.9(5) . . ?
C35A C34A Sc2A 83.3(5) . . ?
C16A C35A C34A 109.2(8) . . ?
C16A C35A C36A 119.4(9) . . ?
C16A C35A Sc2A 79.4(5) . . ?
C16A C35A Sc4A 54.5(5) . . ?
C34A C35A C36A 123.7(8) . . ?
C34A C35A Sc2A 62.0(5) . . ?
C34A C35A Sc4A 103.1(6) . . ?
C36A C35A Sc2A 99.7(5) . . ?
C36A C35A Sc4A 84.6(5) . . ?
C37A C36A C35A 118.2(9) . . ?
C37A C36A C57A 118.8(8) . . ?
C57A C36A C35A 116.7(9) . . ?
C36A C37A C38A 122.7(8) . . ?
C36A C37A C60A 119.6(8) . . ?
C36A C37A Sc4A 83.2(6) . . ?
C38A C37A C60A 106.3(8) . . ?
C38A C37A Sc4A 56.9(5) . . ?
C60A C37A Sc4A 97.9(6) . . ?
C17A C38A C39A 117.4(8) . . ?
C17A C38A Sc4A 58.7(5) . . ?
C37A C38A C17A 121.7(9) . . ?
C37A C38A C39A 111.1(7) . . ?
C37A C38A Sc4A 93.7(6) . . ?
C39A C38A Sc4A 88.3(6) . . ?
C38A C39A C61A 105.7(8) . . ?
C38A C39A Sc4A 60.2(5) . . ?
C40A C39A C38A 121.7(8) . . ?
C40A C39A C61A 122.1(8) . . ?
C40A C39A Sc4A 79.4(6) . . ?
C61A C39A Sc4A 99.8(6) . . ?
C19A C40A C41A 115.0(8) . . ?
C19A C40A Sc4A 65.3(5) . . ?
C39A C40A C19A 120.4(9) . . ?
C39A C40A C41A 116.5(8) . . ?
C39A C40A Sc4A 73.1(6) . . ?
C41A C40A Sc4A 106.3(6) . . ?
C42A C41A C40A 120.2(8) . . ?
C42A C41A C63A 108.9(8) . . ?
C63A C41A C40A 122.5(9) . . ?
C21A C42A C43A 117.9(8) . . ?
C41A C42A C21A 124.3(8) . . ?
C41A C42A C43A 107.3(7) . . ?
C44A C43A C42A 122.7(7) . . ?
C44A C43A C64A 120.6(9) . . ?
C64A C43A C42A 105.6(8) . . ?
C43A C44A C23A 117.1(8) . . ?
C45A C44A C23A 116.5(9) . . ?
C45A C44A C43A 119.3(8) . . ?
C44A C45A C46A 124.7(7) . . ?
C44A C45A C66A 121.9(9) . . ?
C44A C45A Sc5A 92.8(6) . . ?
C46A C45A Sc5A 83.2(6) . . ?
C66A C45A C46A 105.7(8) . . ?
C66A C45A Sc5A 64.3(5) . . ?
C25A C46A C45A 120.1(8) . . ?
C25A C46A C47A 122.0(8) . . ?
C25A C46A Sc5A 103.6(5) . . ?
C45A C46A Sc5A 64.3(5) . . ?
C47A C46A C45A 109.5(7) . . ?
C47A C46A Sc5A 72.0(5) . . ?
C46A C47A Sc5A 77.0(5) . . ?
C48A C47A C46A 121.5(7) . . ?
C48A C47A Sc5A 96.6(5) . . ?
C67A C47A C46A 108.8(8) . . ?
C67A C47A C48A 119.0(8) . . ?
C67A C47A Sc5A 62.0(5) . . ?
C49A C48A C47A 116.2(8) . . ?
C70A C48A C47A 119.9(8) . . ?
C70A C48A C49A 117.6(8) . . ?
C48A C49A C26A 121.3(8) . . ?
C48A C49A C50A 118.3(8) . . ?
C50A C49A C26A 109.9(7) . . ?
C28A C50A Sc6A 46.7(5) . . ?
C49A C50A C28A 106.1(8) . . ?
C49A C50A Sc6A 96.1(6) . . ?
C51A C50A C28A 119.9(8) . . ?
C51A C50A C49A 123.6(8) . . ?
C51A C50A Sc6A 93.1(6) . . ?
C50A C51A C52A 118.8(8) . . ?
C50A C51A C71A 117.3(8) . . ?
C71A C51A C52A 114.0(8) . . ?
C30A C52A C51A 118.6(8) . . ?
C30A C52A C53A 108.4(8) . . ?
C53A C52A C51A 123.7(7) . . ?
C32A C53A C52A 109.1(7) . . ?
C32A C53A C54A 126.8(8) . . ?
C52A C53A C54A 115.6(7) . . ?
C55A C54A C53A 109.5(7) . . ?
C72A C54A C53A 122.2(9) . . ?
C72A C54A C55A 121.7(8) . . ?
C56A C55A C54A 124.5(8) . . ?
C56A C55A C75A 107.2(8) . . ?
C75A C55A C54A 118.5(8) . . ?
C33A C56A C57A 117.7(8) . . ?
C55A C56A C33A 123.9(9) . . ?
C55A C56A C57A 111.1(8) . . ?
C36A C57A C56A 122.0(8) . . ?
C36A C57A C58A 121.8(9) . . ?
C58A C57A C56A 104.9(8) . . ?
C57A C58A C59A 120.5(8) . . ?
C57A C58A C75A 107.3(8) . . ?
C75A C58A C59A 120.4(8) . . ?
C58A C59A Sc3A 102.7(6) . . ?
C60A C59A C58A 115.2(8) . . ?
C60A C59A Sc3A 82.6(5) . . ?
C77A C59A C58A 119.3(8) . . ?
C77A C59A C60A 119.3(9) . . ?
C77A C59A Sc3A 61.7(5) . . ?
C37A C60A C61A 110.7(8) . . ?
C37A C60A Sc3A 108.4(6) . . ?
C59A C60A C37A 123.7(9) . . ?
C59A C60A C61A 117.8(8) . . ?
C59A C60A Sc3A 67.9(5) . . ?
C61A C60A Sc3A 68.3(5) . . ?
C39A C61A Sc3A 104.3(6) . . ?
C60A C61A C39A 106.2(7) . . ?
C60A C61A Sc3A 81.5(5) . . ?
C62A C61A C39A 122.2(9) . . ?
C62A C61A C60A 124.8(8) . . ?
C62A C61A Sc3A 63.3(5) . . ?
C61A C62A C63A 117.4(8) . . ?
C61A C62A C78A 117.8(9) . . ?
C61A C62A Sc3A 85.4(6) . . ?
C63A C62A Sc3A 88.1(6) . . ?
C78A C62A C63A 115.4(8) . . ?
C78A C62A Sc3A 66.0(5) . . ?
C41A C63A C62A 119.0(8) . . ?
C41A C63A Sc3A 102.1(6) . . ?
C62A C63A Sc3A 59.7(5) . . ?
C64A C63A C41A 109.5(9) . . ?
C64A C63A C62A 123.4(9) . . ?
C64A C63A Sc3A 84.1(6) . . ?
C63A C64A C43A 108.6(8) . . ?
C63A C64A C65A 123.1(9) . . ?
C65A C64A C43A 119.2(9) . . ?
C64A C65A Sc3A 82.0(5) . . ?
C64A C65A Sc5A 92.1(6) . . ?
C66A C65A C64A 119.9(9) . . ?
C66A C65A C79A 115.2(9) . . ?
C66A C65A Sc3A 102.5(5) . . ?
C66A C65A Sc5A 65.1(5) . . ?
C79A C65A C64A 117.5(9) . . ?
C79A C65A Sc3A 58.9(4) . . ?
C79A C65A Sc5A 85.8(6) . . ?
C45A C66A C67A 108.1(8) . . ?
C45A C66A Sc5A 80.1(5) . . ?
C65A C66A C45A 118.8(8) . . ?
C65A C66A C67A 121.2(9) . . ?
C65A C66A Sc5A 80.5(6) . . ?
C67A C66A Sc5A 74.6(5) . . ?
C47A C67A C66A 107.6(8) . . ?
C47A C67A Sc5A 85.7(5) . . ?
C66A C67A Sc5A 67.8(5) . . ?
C68A C67A C47A 122.0(8) . . ?
C68A C67A C66A 120.8(8) . . ?
C68A C67A Sc5A 84.9(6) . . ?
C67A C68A C69A 117.9(8) . . ?
C67A C68A C80A 117.4(9) . . ?
C67A C68A Sc5A 63.0(5) . . ?
C69A C68A Sc5A 99.0(5) . . ?
C80A C68A C69A 116.7(8) . . ?
C80A C68A Sc5A 80.7(5) . . ?
C68A C69A C70A 120.8(8) . . ?
C68A C69A C73A 122.1(8) . . ?
C73A C69A C70A 107.1(8) . . ?
C48A C70A C69A 120.2(9) . . ?
C48A C70A C71A 121.8(8) . . ?
C71A C70A C69A 109.8(8) . . ?
C51A C71A C70A 121.2(8) . . ?
C51A C71A C72A 123.3(8) . . ?
C70A C71A C72A 105.3(7) . . ?
C54A C72A C71A 121.2(8) . . ?
C54A C72A C73A 118.9(9) . . ?
C73A C72A C71A 110.2(8) . . ?
C72A C73A C69A 107.6(8) . . ?
C74A C73A C69A 119.7(8) . . ?
C74A C73A C72A 124.7(8) . . ?
C73A C74A C75A 114.8(8) . . ?
C73A C74A C76A 117.8(8) . . ?
C75A C74A C76A 118.8(8) . . ?
C55A C75A C58A 109.5(7) . . ?
C55A C75A C74A 121.2(8) . . ?
C74A C75A C58A 120.1(8) . . ?
C74A C76A C77A 120.6(7) . . ?
C74A C76A Sc3A 102.0(5) . . ?
C77A C76A Sc3A 64.1(4) . . ?
C80A C76A C74A 121.7(8) . . ?
C80A C76A C77A 109.8(8) . . ?
C80A C76A Sc3A 74.5(5) . . ?
C59A C77A C76A 119.9(8) . . ?
C59A C77A C78A 123.9(8) . . ?
C59A C77A Sc3A 86.7(5) . . ?
C76A C77A Sc3A 81.1(5) . . ?
C78A C77A C76A 104.7(7) . . ?
C78A C77A Sc3A 67.4(5) . . ?
C62A C78A C77A 116.1(7) . . ?
C62A C78A C79A 118.9(8) . . ?
C62A C78A Sc3A 77.3(5) . . ?
C77A C78A C79A 108.7(8) . . ?
C77A C78A Sc3A 75.0(5) . . ?
C79A C78A Sc3A 76.5(5) . . ?
C65A C79A C78A 121.0(8) . . ?
C65A C79A C80A 123.6(9) . . ?
C65A C79A Sc3A 90.4(5) . . ?
C65A C79A Sc5A 63.3(5) . . ?
C78A C79A Sc3A 65.7(4) . . ?
C78A C79A Sc5A 104.6(5) . . ?
C80A C79A C78A 105.5(8) . . ?
C80A C79A Sc3A 80.6(5) . . ?
C80A C79A Sc5A 76.2(5) . . ?
C68A C80A C79A 121.0(9) . . ?
C68A C80A Sc3A 104.5(5) . . ?
C68A C80A Sc5A 69.3(5) . . ?
C76A C80A C68A 121.9(8) . . ?
C76A C80A C79A 111.2(8) . . ?
C76A C80A Sc3A 74.0(5) . . ?
C76A C80A Sc5A 105.3(5) . . ?
C79A C80A Sc3A 66.1(4) . . ?
C79A C80A Sc5A 73.9(5) . . ?
C81C O1C C1C 117.4(6) . . ?
C2C O2C C82C 114.2(6) . . ?
O1C C1C C2C 112.2(6) . . ?
O1C C1C C6C 111.3(6) . . ?
O1C C1C C10C 108.3(6) . . ?
C6C C1C C2C 112.9(6) . . ?
C10C C1C C2C 105.9(6) . . ?
C10C C1C C6C 105.7(6) . . ?
O2C C2C C1C 110.2(6) . . ?
O2C C2C C3C 104.9(6) . . ?
O2C C2C C12C 113.2(7) . . ?
C3C C2C C1C 115.6(7) . . ?
C3C C2C C12C 108.2(7) . . ?
C12C C2C C1C 105.1(6) . . ?
C2C C3C Sc5C 112.6(5) . . ?
C4C C3C C2C 121.5(7) . . ?
C4C C3C C15C 119.0(7) . . ?
C4C C3C Sc5C 89.2(6) . . ?
C15C C3C C2C 117.1(7) . . ?
C15C C3C Sc5C 53.0(4) . . ?
C3C C4C C5C 122.7(7) . . ?
C3C C4C C18C 121.2(8) . . ?
C5C C4C C18C 106.5(7) . . ?
C4C C5C C20C 109.6(7) . . ?
C4C C5C Sc4C 106.9(6) . . ?
C6C C5C C4C 122.0(8) . . ?
C6C C5C C20C 121.3(7) . . ?
C6C C5C Sc4C 62.7(5) . . ?
C20C C5C Sc4C 77.8(5) . . ?
C1C C6C Sc4C 106.9(5) . . ?
C5C C6C C1C 121.4(7) . . ?
C5C C6C C7C 120.5(8) . . ?
C5C C6C Sc4C 86.6(6) . . ?
C7C C6C C1C 115.3(7) . . ?
C7C C6C Sc4C 60.3(5) . . ?
C6C C7C C22C 116.6(7) . . ?
C6C C7C Sc1C 97.6(5) . . ?
C6C C7C Sc4C 84.3(6) . . ?
C8C C7C C6C 131.1(8) . . ?
C8C C7C C22C 104.2(7) . . ?
C8C C7C Sc1C 64.2(4) . . ?
C8C C7C Sc4C 86.7(6) . . ?
C22C C7C Sc1C 78.6(4) . . ?
C22C C7C Sc4C 68.7(5) . . ?
C7C C8C C9C 112.8(7) . . ?
C7C C8C C24C 111.6(8) . . ?
C7C C8C Sc1C 82.1(5) . . ?
C7C C8C Sc4C 59.1(5) . . ?
C9C C8C Sc1C 75.9(4) . . ?
C9C C8C Sc4C 88.6(5) . . ?
C24C C8C C9C 119.7(7) . . ?
C24C C8C Sc1C 72.1(4) . . ?
C24C C8C Sc4C 81.2(5) . . ?
C8C C9C Sc1C 66.3(4) . . ?
C8C C9C Sc4C 59.5(4) . . ?
C10C C9C C8C 118.6(7) . . ?
C10C C9C C27C 116.5(8) . . ?
C10C C9C Sc1C 94.6(5) . . ?
C10C C9C Sc4C 83.8(5) . . ?
C27C C9C C8C 115.9(7) . . ?
C27C C9C Sc1C 79.3(5) . . ?
C27C C9C Sc4C 97.7(5) . . ?
C1C C10C Sc1C 103.0(5) . . ?
C9C C10C C1C 127.1(8) . . ?
C9C C10C C11C 121.2(7) . . ?
C9C C10C Sc1C 56.5(4) . . ?
C11C C10C C1C 109.3(7) . . ?
C11C C10C Sc1C 99.5(5) . . ?
C10C C11C C12C 110.8(7) . . ?
C29C C11C C10C 125.2(8) . . ?
C29C C11C C12C 118.9(8) . . ?
C2C C12C C11C 107.6(7) . . ?
C2C C12C Sc2C 101.1(5) . . ?
C11C C12C Sc2C 98.3(5) . . ?
C13C C12C C2C 128.7(7) . . ?
C13C C12C C11C 120.7(7) . . ?
C13C C12C Sc2C 58.0(5) . . ?
C12C C13C C14C 115.0(7) . . ?
C12C C13C C31C 118.4(7) . . ?
C12C C13C Sc2C 92.7(6) . . ?
C14C C13C Sc2C 65.4(5) . . ?
C31C C13C C14C 116.4(8) . . ?
C31C C13C Sc2C 79.9(5) . . ?
C13C C14C Sc2C 76.6(4) . . ?
C13C C14C Sc5C 97.0(5) . . ?
C15C C14C C13C 117.0(7) . . ?
C15C C14C C34C 110.5(7) . . ?
C15C C14C Sc2C 81.3(5) . . ?
C15C C14C Sc5C 60.6(5) . . ?
C34C C14C C13C 116.7(7) . . ?
C34C C14C Sc2C 71.7(4) . . ?
C34C C14C Sc5C 72.2(5) . . ?
C3C C15C Sc2C 96.0(4) . . ?
C3C C15C Sc5C 93.7(5) . . ?
C14C C15C C3C 125.5(7) . . ?
C14C C15C C16C 110.4(7) . . ?
C14C C15C Sc2C 64.1(4) . . ?
C14C C15C Sc5C 84.5(6) . . ?
C16C C15C C3C 117.6(8) . . ?
C16C C15C Sc2C 84.2(5) . . ?
C16C C15C Sc5C 64.4(5) . . ?
C15C C16C C35C 108.5(7) . . ?
C15C C16C Sc2C 64.4(4) . . ?
C15C C16C Sc5C 75.8(5) . . ?
C17C C16C C15C 126.3(8) . . ?
C17C C16C C35C 118.2(8) . . ?
C17C C16C Sc2C 108.1(5) . . ?
C17C C16C Sc5C 91.2(6) . . ?
C35C C16C Sc2C 69.5(4) . . ?
C35C C16C Sc5C 75.2(5) . . ?
C16C C17C C18C 118.1(8) . . ?
C16C C17C C38C 118.8(8) . . ?
C16C C17C Sc5C 54.2(4) . . ?
C18C C17C C38C 113.5(8) . . ?
C18C C17C Sc5C 93.7(5) . . ?
C38C C17C Sc5C 93.0(5) . . ?
C17C C18C C4C 117.8(8) . . ?
C19C C18C C4C 106.8(7) . . ?
C19C C18C C17C 126.7(8) . . ?
C18C C19C C20C 111.5(7) . . ?
C18C C19C C40C 119.8(8) . . ?
C20C C19C C40C 118.2(8) . . ?
C5C C20C Sc4C 71.0(5) . . ?
C19C C20C C5C 105.7(7) . . ?
C19C C20C Sc4C 108.1(6) . . ?
C21C C20C C5C 116.2(7) . . ?
C21C C20C C19C 128.3(8) . . ?
C21C C20C Sc4C 62.6(5) . . ?
C20C C21C C42C 113.4(7) . . ?
C20C C21C Sc4C 87.8(6) . . ?
C22C C21C C20C 125.8(9) . . ?
C22C C21C C42C 112.9(8) . . ?
C22C C21C Sc4C 58.1(5) . . ?
C42C C21C Sc4C 99.6(5) . . ?
C7C C22C Sc1C 66.3(4) . . ?
C7C C22C Sc4C 68.2(5) . . ?
C21C C22C C7C 119.3(8) . . ?
C21C C22C C23C 129.4(9) . . ?
C21C C22C Sc1C 108.9(6) . . ?
C21C C22C Sc4C 90.7(6) . . ?
C23C C22C C7C 105.8(6) . . ?
C23C C22C Sc1C 68.4(4) . . ?
C23C C22C Sc4C 85.5(5) . . ?
C22C C23C Sc1C 78.3(5) . . ?
C22C C23C Sc4C 58.1(5) . . ?
C24C C23C C22C 106.7(7) . . ?
C24C C23C C44C 126.2(7) . . ?
C24C C23C Sc1C 63.2(4) . . ?
C24C C23C Sc4C 80.6(5) . . ?
C44C C23C C22C 119.2(7) . . ?
C44C C23C Sc1C 98.9(5) . . ?
C44C C23C Sc4C 100.2(5) . . ?
C8C C24C C25C 122.5(8) . . ?
C8C C24C Sc1C 71.4(4) . . ?
C8C C24C Sc4C 67.0(5) . . ?
C23C C24C C8C 111.5(7) . . ?
C23C C24C C25C 113.4(7) . . ?
C23C C24C Sc1C 83.9(4) . . ?
C23C C24C Sc4C 68.5(5) . . ?
C25C C24C Sc1C 79.6(4) . . ?
C25C C24C Sc4C 98.9(5) . . ?
C24C C25C Sc1C 63.9(4) . . ?
C26C C25C C24C 118.0(7) . . ?
C26C C25C Sc1C 80.0(4) . . ?
C46C C25C C24C 122.0(8) . . ?
C46C C25C C26C 111.4(8) . . ?
C46C C25C Sc1C 98.4(5) . . ?
C25C C26C Sc1C 66.9(4) . . ?
C27C C26C C25C 117.2(8) . . ?
C27C C26C Sc1C 69.8(4) . . ?
C49C C26C C25C 124.8(8) . . ?
C49C C26C C27C 108.9(8) . . ?
C49C C26C Sc1C 105.3(5) . . ?
C9C C27C C26C 126.6(8) . . ?
C9C C27C C28C 120.3(8) . . ?
C9C C27C Sc1C 67.3(4) . . ?
C26C C27C C28C 106.7(8) . . ?
C26C C27C Sc1C 78.2(5) . . ?
C28C C27C Sc1C 104.4(5) . . ?
C29C C28C C27C 122.2(7) . . ?
C29C C28C C50C 122.4(8) . . ?
C50C C28C C27C 106.0(8) . . ?
C11C C29C C28C 114.4(8) . . ?
C11C C29C C30C 119.3(8) . . ?
C28C C29C C30C 119.0(8) . . ?
C29C C30C C31C 122.2(8) . . ?
C29C C30C C52C 119.6(8) . . ?
C31C C30C C52C 107.0(7) . . ?
C13C C31C Sc2C 66.8(5) . . ?
C30C C31C C13C 120.2(8) . . ?
C30C C31C Sc2C 103.8(5) . . ?
C32C C31C C13C 124.7(7) . . ?
C32C C31C C30C 106.9(7) . . ?
C32C C31C Sc2C 75.6(5) . . ?
C31C C32C C33C 120.1(7) . . ?
C31C C32C Sc2C 72.7(5) . . ?
C33C C32C Sc2C 68.8(4) . . ?
C53C C32C C31C 111.7(7) . . ?
C53C C32C C33C 122.9(8) . . ?
C53C C32C Sc2C 108.0(5) . . ?
C32C C33C Sc2C 77.3(4) . . ?
C34C C33C C32C 117.0(8) . . ?
C34C C33C C56C 116.7(7) . . ?
C34C C33C Sc2C 64.6(4) . . ?
C56C C33C C32C 116.5(7) . . ?
C56C C33C Sc2C 97.7(5) . . ?
C14C C34C C35C 103.7(7) . . ?
C14C C34C Sc2C 69.6(4) . . ?
C14C C34C Sc5C 72.3(5) . . ?
C33C C34C C14C 125.0(7) . . ?
C33C C34C C35C 119.2(8) . . ?
C33C C34C Sc2C 82.1(4) . . ?
C33C C34C Sc5C 99.1(5) . . ?
C35C C34C Sc2C 83.7(4) . . ?
C35C C34C Sc5C 60.8(4) . . ?
C16C C35C C34C 106.6(7) . . ?
C16C C35C C36C 122.2(8) . . ?
C16C C35C Sc2C 77.9(4) . . ?
C16C C35C Sc5C 63.0(5) . . ?
C34C C35C Sc2C 60.1(3) . . ?
C34C C35C Sc5C 80.8(5) . . ?
C36C C35C C34C 121.7(7) . . ?
C36C C35C Sc2C 99.1(4) . . ?
C36C C35C Sc5C 93.7(5) . . ?
C35C C36C Sc5C 52.7(4) . . ?
C37C C36C C35C 114.6(8) . . ?
C37C C36C C57C 122.2(8) . . ?
C37C C36C Sc5C 87.1(5) . . ?
C57C C36C C35C 114.5(7) . . ?
C57C C36C Sc5C 99.5(5) . . ?
C36C C37C C38C 123.7(8) . . ?
C60C C37C C36C 116.6(8) . . ?
C60C C37C C38C 113.0(8) . . ?
C37C C38C C17C 122.1(8) . . ?
C37C C38C C39C 103.8(8) . . ?
C39C C38C C17C 122.9(8) . . ?
C38C C39C C40C 121.2(8) . . ?
C61C C39C C38C 112.8(8) . . ?
C61C C39C C40C 117.2(8) . . ?
C19C C40C C39C 115.7(8) . . ?
C41C C40C C19C 117.6(8) . . ?
C41C C40C C39C 118.2(8) . . ?
C40C C41C C42C 122.5(8) . . ?
C40C C41C C63C 122.0(8) . . ?
C63C C41C C42C 105.6(7) . . ?
C41C C42C C21C 119.7(7) . . ?
C43C C42C C21C 120.7(7) . . ?
C43C C42C C41C 108.4(7) . . ?
C42C C43C C44C 123.8(8) . . ?
C42C C43C C64C 108.8(7) . . ?
C64C C43C C44C 118.6(7) . . ?
C23C C44C C43C 113.5(7) . . ?
C45C C44C C23C 122.0(8) . . ?
C45C C44C C43C 117.7(8) . . ?
C44C C45C C46C 117.4(8) . . ?
C44C C45C C66C 128.7(7) . . ?
C66C C45C C46C 102.8(7) . . ?
C25C C46C C45C 118.6(7) . . ?
C25C C46C C47C 127.6(8) . . ?
C47C C46C C45C 106.0(7) . . ?
C48C C47C C46C 118.7(8) . . ?
C48C C47C C67C 122.0(8) . . ?
C67C C47C C46C 109.6(8) . . ?
C47C C48C C49C 118.4(8) . . ?
C47C C48C C70C 120.8(8) . . ?
C70C C48C C49C 113.2(8) . . ?
C26C C49C C48C 119.1(8) . . ?
C50C C49C C26C 109.2(8) . . ?
C50C C49C C48C 123.1(8) . . ?
C49C C50C C28C 109.2(8) . . ?
C49C C50C C51C 120.4(8) . . ?
C51C C50C C28C 119.5(8) . . ?
C50C C51C C52C 120.3(8) . . ?
C50C C51C C71C 116.9(8) . . ?
C52C C51C C71C 115.4(8) . . ?
C51C C52C C30C 118.9(8) . . ?
C53C C52C C30C 106.0(7) . . ?
C53C C52C C51C 125.7(8) . . ?
C32C C53C C52C 108.3(8) . . ?
C32C C53C C54C 122.2(7) . . ?
C52C C53C C54C 118.2(8) . . ?
C55C C54C C53C 116.2(8) . . ?
C55C C54C C72C 119.9(9) . . ?
C72C C54C C53C 117.4(8) . . ?
C54C C55C C56C 123.0(8) . . ?
C54C C55C C75C 120.6(8) . . ?
C75C C55C C56C 105.1(6) . . ?
C33C C56C C55C 118.5(7) . . ?
C33C C56C C57C 129.3(7) . . ?
C57C C56C C55C 104.7(7) . . ?
C56C C57C C36C 118.1(7) . . ?
C58C C57C C36C 120.8(8) . . ?
C58C C57C C56C 110.8(6) . . ?
C57C C58C C59C 116.5(7) . . ?
C75C C58C C57C 110.3(7) . . ?
C75C C58C C59C 121.6(7) . . ?
C58C C59C Sc3C 102.8(5) . . ?
C60C C59C C58C 118.7(8) . . ?
C60C C59C Sc3C 81.5(5) . . ?
C77C C59C C58C 117.7(7) . . ?
C77C C59C C60C 117.0(8) . . ?
C77C C59C Sc3C 60.7(4) . . ?
C37C C60C C59C 125.1(8) . . ?
C37C C60C C61C 106.6(8) . . ?
C37C C60C Sc3C 106.8(5) . . ?
C59C C60C C61C 119.9(8) . . ?
C59C C60C Sc3C 69.1(4) . . ?
C61C C60C Sc3C 68.3(4) . . ?
C39C C61C C60C 103.8(8) . . ?
C39C C61C Sc3C 104.4(5) . . ?
C60C C61C Sc3C 80.7(4) . . ?
C62C C61C C39C 127.9(9) . . ?
C62C C61C C60C 120.9(8) . . ?
C62C C61C Sc3C 62.1(4) . . ?
C61C C62C C63C 114.9(8) . . ?
C61C C62C C78C 122.1(9) . . ?
C61C C62C Sc3C 86.9(5) . . ?
C63C C62C Sc3C 86.4(4) . . ?
C78C C62C C63C 113.9(8) . . ?
C78C C62C Sc3C 67.2(5) . . ?
C41C C63C C62C 119.7(8) . . ?
C41C C63C Sc3C 102.8(5) . . ?
C62C C63C Sc3C 60.7(4) . . ?
C64C C63C C41C 108.1(8) . . ?
C64C C63C C62C 124.5(8) . . ?
C64C C63C Sc3C 83.6(5) . . ?
C63C C64C C43C 109.1(8) . . ?
C63C C64C C65C 121.9(8) . . ?
C65C C64C C43C 119.9(7) . . ?
C64C C65C C66C 121.0(8) . . ?
C64C C65C Sc3C 81.3(5) . . ?
C66C C65C Sc3C 100.5(5) . . ?
C79C C65C C64C 115.4(7) . . ?
C79C C65C C66C 115.1(8) . . ?
C79C C65C Sc3C 58.9(5) . . ?
C45C C66C C65C 113.7(7) . . ?
C67C C66C C45C 113.8(8) . . ?
C67C C66C C65C 123.5(8) . . ?
C47C C67C C68C 121.3(8) . . ?
C66C C67C C47C 107.8(8) . . ?
C66C C67C C68C 120.9(7) . . ?
C67C C68C Sc6C 97.2(6) . . ?
C69C C68C C67C 114.3(7) . . ?
C69C C68C Sc6C 66.9(5) . . ?
C80C C68C C67C 116.4(7) . . ?
C80C C68C C69C 120.6(8) . . ?
C80C C68C Sc6C 78.0(5) . . ?
C68C C69C C70C 124.9(8) . . ?
C68C C69C Sc6C 77.7(5) . . ?
C70C C69C Sc6C 90.0(6) . . ?
C73C C69C C68C 120.5(7) . . ?
C73C C69C C70C 104.7(8) . . ?
C73C C69C Sc6C 71.2(5) . . ?
C48C C70C C69C 116.3(8) . . ?
C48C C70C Sc6C 95.0(5) . . ?
C69C C70C Sc6C 57.1(5) . . ?
C71C C70C C48C 123.2(8) . . ?
C71C C70C C69C 110.9(8) . . ?
C71C C70C Sc6C 85.2(5) . . ?
C51C C71C C72C 119.6(8) . . ?
C70C C71C C51C 123.0(9) . . ?
C70C C71C C72C 109.1(8) . . ?
C54C C72C C71C 123.2(8) . . ?
C54C C72C C73C 122.3(7) . . ?
C54C C72C Sc6C 96.0(6) . . ?
C71C C72C Sc6C 82.4(5) . . ?
C73C C72C C71C 103.7(8) . . ?
C73C C72C Sc6C 56.4(5) . . ?
C69C C73C C72C 111.5(8) . . ?
C69C C73C C74C 118.5(8) . . ?
C69C C73C Sc6C 72.3(6) . . ?
C72C C73C C74C 121.1(8) . . ?
C72C C73C Sc6C 91.6(6) . . ?
C74C C73C Sc6C 76.6(5) . . ?
C73C C74C C75C 114.1(8) . . ?
C73C C74C Sc6C 67.1(5) . . ?
C75C C74C Sc6C 96.9(6) . . ?
C76C C74C C73C 119.9(8) . . ?
C76C C74C C75C 117.0(7) . . ?
C76C C74C Sc6C 77.3(5) . . ?
C58C C75C C55C 109.0(7) . . ?
C58C C75C C74C 120.7(8) . . ?
C74C C75C C55C 121.7(7) . . ?
C74C C76C C77C 122.6(8) . . ?
C74C C76C Sc3C 104.1(5) . . ?
C74C C76C Sc6C 68.7(5) . . ?
C77C C76C Sc3C 65.6(4) . . ?
C77C C76C Sc6C 105.3(6) . . ?
C80C C76C C74C 119.9(7) . . ?
C80C C76C C77C 111.9(7) . . ?
C80C C76C Sc3C 75.8(5) . . ?
C80C C76C Sc6C 74.6(5) . . ?
C59C C77C C76C 119.5(8) . . ?
C59C C77C C78C 124.7(7) . . ?
C59C C77C Sc3C 88.1(5) . . ?
C76C C77C C78C 104.5(7) . . ?
C76C C77C Sc3C 80.4(5) . . ?
C78C C77C Sc3C 67.0(4) . . ?
C62C C78C C77C 115.2(8) . . ?
C62C C78C C79C 119.8(8) . . ?
C62C C78C Sc3C 77.5(5) . . ?
C77C C78C Sc3C 74.7(5) . . ?
C79C C78C C77C 108.2(7) . . ?
C79C C78C Sc3C 76.0(5) . . ?
C65C C79C C78C 123.9(8) . . ?
C65C C79C C80C 120.7(7) . . ?
C65C C79C Sc3C 90.5(5) . . ?
C78C C79C Sc3C 66.6(5) . . ?
C80C C79C C78C 106.0(7) . . ?
C80C C79C Sc3C 81.2(5) . . ?
C68C C80C C76C 120.6(8) . . ?
C68C C80C C79C 123.0(8) . . ?
C68C C80C Sc3C 104.5(5) . . ?
C68C C80C Sc6C 69.3(5) . . ?
C76C C80C C79C 109.1(7) . . ?
C76C C80C Sc3C 72.4(5) . . ?
C76C C80C Sc6C 72.6(5) . . ?
C79C C80C Sc3C 64.9(4) . . ?
C79C C80C Sc6C 103.9(6) . . ?
C21I N1I C20I 127.2(6) . . ?
C21I N1I C24I 109.4(5) . . ?
C24I N1I C20I 122.8(5) . . ?
C25I N2I C7I 127.2(6) . . ?
C25I N2I C28I 106.3(5) . . ?
C28I N2I C7I 125.7(5) . . ?
C29I N3I C8I 128.5(5) . . ?
C29I N3I C32I 109.4(5) . . ?
C32I N3I C8I 121.9(5) . . ?
C33I N4I C10I 127.8(5) . . ?
C33I N4I C36I 109.4(5) . . ?
C36I N4I C10I 122.7(5) . . ?
C11I N5I C37I 126.4(5) . . ?
C40I N5I C11I 125.3(6) . . ?
C40I N5I C37I 108.2(5) . . ?
C13I N6I C41I 126.6(6) . . ?
C44I N6I C13I 124.1(6) . . ?
C44I N6I C41I 108.7(5) . . ?
C45I N7I C14I 124.8(6) . . ?
C48I N7I C14I 127.9(6) . . ?
C48I N7I C45I 107.0(6) . . ?
C49I N8I C16I 127.4(6) . . ?
C52I N8I C16I 123.9(6) . . ?
C52I N8I C49I 108.1(5) . . ?
C53I N9I C17I 129.2(5) . . ?
C53I N9I C56I 107.8(5) . . ?
C56I N9I C17I 123.0(5) . . ?
C57I N10I C19I 126.2(5) . . ?
C57I N10I C60I 109.0(5) . . ?
C60I N10I C19I 124.6(5) . . ?
C2I C1I C9I 123.7(6) . . ?
C5I C1I C2I 110.2(6) . . ?
C5I C1I C9I 124.0(6) . . ?
C1I C2I C3I 107.4(5) . . ?
C12I C2I C1I 125.9(6) . . ?
C12I C2I C3I 124.3(6) . . ?
C4I C3I C2I 106.0(5) . . ?
C15I C3I C2I 124.3(6) . . ?
C15I C3I C4I 124.8(5) . . ?
C3I C4I C5I 110.3(5) . . ?
C3I C4I C18I 123.1(6) . . ?
C5I C4I C18I 125.7(5) . . ?
C1I C5I C4I 106.0(5) . . ?
C6I C5I C1I 127.5(6) . . ?
C6I C5I C4I 123.1(5) . . ?
C5I C6I C7I 111.5(5) . . ?
C5I C6I C20I 116.0(6) . . ?
C20I C6I C7I 132.3(6) . . ?
N2I C7I C6I 119.7(5) . . ?
N2I C7I C8I 119.2(6) . . ?
C8I C7I C6I 121.1(6) . . ?
C7I C8I N3I 117.2(6) . . ?
C9I C8I N3I 117.8(5) . . ?
C9I C8I C7I 125.0(6) . . ?
C1I C9I C10I 109.6(6) . . ?
C8I C9I C1I 110.3(5) . . ?
C8I C9I C10I 139.4(6) . . ?
C9I C10I N4I 115.9(6) . . ?
C11I C10I N4I 117.4(5) . . ?
C11I C10I C9I 126.8(6) . . ?
N5I C11I C12I 119.7(6) . . ?
C10I C11I N5I 118.9(6) . . ?
C10I C11I C12I 121.4(6) . . ?
C2I C12I C11I 111.7(6) . . ?
C2I C12I C13I 113.7(5) . . ?
C13I C12I C11I 134.1(6) . . ?
N6I C13I C12I 122.5(5) . . ?
N6I C13I C14I 117.5(6) . . ?
C12I C13I C14I 120.0(5) . . ?
N7I C14I C13I 115.7(5) . . ?
N7I C14I C15I 121.4(5) . . ?
C15I C14I C13I 122.7(6) . . ?
C3I C15I C14I 114.1(5) . . ?
C3I C15I C16I 112.7(5) . . ?
C14I C15I C16I 133.2(6) . . ?
N8I C16I C15I 121.1(5) . . ?
N8I C16I C17I 117.3(5) . . ?
C17I C16I C15I 121.5(6) . . ?
N9I C17I C16I 118.7(6) . . ?
N9I C17I C18I 118.0(5) . . ?
C16I C17I C18I 122.8(5) . . ?
C4I C18I C17I 113.0(5) . . ?
C4I C18I C19I 111.5(5) . . ?
C17I C18I C19I 134.8(5) . . ?
N10I C19I C18I 120.4(5) . . ?
N10I C19I C20I 117.5(5) . . ?
C18I C19I C20I 122.1(5) . . ?
N1I C20I C6I 123.1(6) . . ?
N1I C20I C19I 116.4(5) . . ?
C6I C20I C19I 120.6(5) . . ?
N1I C21I C22I 107.1(6) . . ?
C21I C22I C23I 108.7(6) . . ?
C24I C23I C22I 105.9(6) . . ?
C23I C24I N1I 108.8(6) . . ?
C26I C25I N2I 109.9(7) . . ?
C25I C26I C27I 106.8(6) . . ?
C28I C27I C26I 107.0(6) . . ?
C27I C28I N2I 109.9(6) . . ?
C30I C29I N3I 107.8(6) . . ?
C29I C30I C31I 108.3(7) . . ?
C32I C31I C30I 107.8(6) . . ?
C31I C32I N3I 106.6(6) . . ?
N4I C33I C34I 107.5(6) . . ?
C33I C34I C35I 107.6(7) . . ?
C36I C35I C34I 108.6(6) . . ?
C35I C36I N4I 106.8(6) . . ?
C38I C37I N5I 106.2(6) . . ?
C39I C38I C37I 108.7(6) . . ?
C40I C39I C38I 108.8(6) . . ?
C39I C40I N5I 108.1(6) . . ?
C42I C41I N6I 106.7(6) . . ?
C41I C42I C43I 108.7(6) . . ?
C44I C43I C42I 107.0(6) . . ?
N6I C44I C43I 108.9(7) . . ?
C46I C45I N7I 108.4(7) . . ?
C45I C46I C47I 107.8(7) . . ?
C48I C47I C46I 105.8(7) . . ?
C47I C48I N7I 111.0(7) . . ?
C50I C49I N8I 108.4(6) . . ?
C49I C50I C51I 108.2(6) . . ?
C52I C51I C50I 107.8(6) . . ?
N8I C52I C51I 107.6(6) . . ?
C54I C53I N9I 107.5(6) . . ?
C53I C54I C55I 111.1(6) . . ?
C56I C55I C54I 105.9(6) . . ?
C55I C56I N9I 107.7(6) . . ?
C58I C57I N10I 106.9(6) . . ?
C57I C58I C59I 107.5(6) . . ?
C60I C59I C58I 109.9(6) . . ?
C59I C60I N10I 106.7(6) . . ?
C21H N1H C20H 123.1(6) . . ?
C21H N1H C24H 108.0(5) . . ?
C24H N1H C20H 128.6(5) . . ?
C25H N2H C7H 126.3(6) . . ?
C25H N2H C28H 109.2(5) . . ?
C28H N2H C7H 124.5(5) . . ?
C8H N3H C29H 121.4(6) . . ?
C8H N3H C32H 129.2(6) . . ?
C32H N3H C29H 109.1(6) . . ?
C33H N4H C10H 126.4(6) . . ?
C36H N4H C10H 125.7(6) . . ?
C36H N4H C33H 107.3(6) . . ?
C37H N5H C11H 124.3(6) . . ?
C37H N5H C40H 107.8(5) . . ?
C40H N5H C11H 127.3(5) . . ?
C41H N6H C13H 125.9(6) . . ?
C44H N6H C13H 125.2(6) . . ?
C44H N6H C41H 108.4(5) . . ?
C45H N7H C14H 123.7(5) . . ?
C45H N7H C48H 110.0(5) . . ?
C48H N7H C14H 126.3(5) . . ?
C49H N8H C16H 125.5(6) . . ?
C52H N8H C16H 124.3(5) . . ?
C52H N8H C49H 109.6(5) . . ?
C17H N9H C56H 129.3(6) . . ?
C53H N9H C17H 124.7(6) . . ?
C53H N9H C56H 105.7(5) . . ?
C57H N10H C19H 126.9(5) . . ?
C57H N10H C60H 108.3(5) . . ?
C60H N10H C19H 124.6(6) . . ?
C5H C1H C2H 106.8(6) . . ?
C5H C1H C9H 126.3(6) . . ?
C9H C1H C2H 124.4(6) . . ?
C3H C2H C1H 106.5(6) . . ?
C3H C2H C12H 126.5(7) . . ?
C12H C2H C1H 123.8(7) . . ?
C2H C3H C4H 110.2(6) . . ?
C2H C3H C15H 123.8(6) . . ?
C4H C3H C15H 123.7(6) . . ?
C5H C4H C3H 106.3(6) . . ?
C5H C4H C18H 126.5(6) . . ?
C18H C4H C3H 124.4(7) . . ?
C1H C5H C6H 122.5(7) . . ?
C4H C5H C1H 110.1(6) . . ?
C4H C5H C6H 124.1(6) . . ?
C7H C6H C5H 113.0(6) . . ?
C20H C6H C5H 113.2(6) . . ?
C20H C6H C7H 133.8(6) . . ?
N2H C7H C8H 115.5(6) . . ?
C6H C7H N2H 121.1(5) . . ?
C6H C7H C8H 123.4(6) . . ?
N3H C8H C7H 119.3(5) . . ?
N3H C8H C9H 120.6(6) . . ?
C9H C8H C7H 120.0(6) . . ?
C1H C9H C8H 113.5(6) . . ?
C1H C9H C10H 113.9(6) . . ?
C8H C9H C10H 132.0(7) . . ?
N4H C10H C9H 121.4(5) . . ?
N4H C10H C11H 117.6(5) . . ?
C9H C10H C11H 120.9(6) . . ?
N5H C11H C10H 116.4(6) . . ?
C12H C11H N5H 122.4(5) . . ?
C12H C11H C10H 121.0(5) . . ?
C2H C12H C11H 115.0(6) . . ?
C2H C12H C13H 112.6(6) . . ?
C11H C12H C13H 132.3(6) . . ?
N6H C13H C12H 119.4(6) . . ?
N6H C13H C14H 120.4(6) . . ?
C12H C13H C14H 120.1(5) . . ?
N7H C14H C13H 113.3(5) . . ?
C15H C14H N7H 123.2(6) . . ?
C15H C14H C13H 123.4(6) . . ?
C14H C15H C3H 112.7(6) . . ?
C14H C15H C16H 132.9(7) . . ?
C16H C15H C3H 113.7(6) . . ?
N8H C16H C17H 119.8(6) . . ?
C15H C16H N8H 118.4(5) . . ?
C15H C16H C17H 121.8(6) . . ?
N9H C17H C16H 114.7(6) . . ?
N9H C17H C18H 124.2(6) . . ?
C18H C17H C16H 121.0(6) . . ?
C4H C18H C17H 114.5(6) . . ?
C4H C18H C19H 112.4(7) . . ?
C19H C18H C17H 132.6(6) . . ?
N10H C19H C20H 116.4(5) . . ?
C18H C19H N10H 120.9(6) . . ?
C18H C19H C20H 122.7(6) . . ?
N1H C20H C19H 116.5(5) . . ?
C6H C20H N1H 123.6(6) . . ?
C6H C20H C19H 119.8(5) . . ?
C22H C21H N1H 107.2(6) . . ?
C21H C22H C23H 108.4(6) . . ?
C24H C23H C22H 109.9(6) . . ?
C23H C24H N1H 106.6(6) . . ?
C26H C25H N2H 110.7(6) . . ?
C25H C26H C27H 105.7(6) . . ?
C28H C27H C26H 108.8(6) . . ?
C27H C28H N2H 105.5(6) . . ?
C30H C29H N3H 105.0(6) . . ?
C29H C30H C31H 111.0(7) . . ?
C32H C31H C30H 106.4(7) . . ?
C31H C32H N3H 108.4(7) . . ?
C34H C33H N4H 108.6(6) . . ?
C33H C34H C35H 108.8(7) . . ?
C36H C35H C34H 105.7(6) . . ?
N4H C36H C35H 109.5(6) . . ?
C38H C37H N5H 107.1(6) . . ?
C37H C38H C39H 108.3(6) . . ?
C40H C39H C38H 107.9(7) . . ?
C39H C40H N5H 108.8(6) . . ?
C42H C41H N6H 107.0(6) . . ?
C41H C42H C43H 108.6(6) . . ?
C44H C43H C42H 106.7(6) . . ?
C43H C44H N6H 109.3(6) . . ?
N7H C45H C46H 106.9(6) . . ?
C45H C46H C47H 107.8(5) . . ?
C48H C47H C46H 107.9(6) . . ?
C47H C48H N7H 107.4(5) . . ?
C50H C49H N8H 106.6(6) . . ?
C49H C50H C51H 109.1(6) . . ?
C52H C51H C50H 107.1(6) . . ?
C51H C52H N8H 107.6(6) . . ?
C54H C53H N9H 111.4(6) . . ?
C53H C54H C55H 106.8(7) . . ?
C56H C55H C54H 107.6(6) . . ?
C55H C56H N9H 108.5(6) . . ?
N10H C57H C58H 108.6(6) . . ?
C57H C58H C59H 106.1(6) . . ?
C60H C59H C58H 109.7(6) . . ?
C59H C60H N10H 107.3(6) . . ?
C25E N1E C7E 129.2(6) . . ?
C28E N1E C7E 121.1(6) . . ?
C28E N1E C25E 108.8(5) . . ?
C29E N2E C8E 121.3(6) . . ?
C32E N2E C8E 130.8(7) . . ?
C32E N2E C29E 107.2(6) . . ?
C33E N3E C10E 130.0(6) . . ?
C33E N3E C36E 110.0(5) . . ?
C36E N3E C10E 118.4(6) . . ?
C37E N4E C11E 125.7(5) . . ?
C37E N4E C40E 109.3(5) . . ?
C40E N4E C11E 123.6(6) . . ?
C13E N5E C44E 121.3(6) . . ?
C41E N5E C13E 130.4(6) . . ?
C41E N5E C44E 107.6(5) . . ?
C45E N6E C14E 125.3(6) . . ?
C45E N6E C48E 108.0(5) . . ?
C48E N6E C14E 125.6(6) . . ?
C16E N7E C52E 120.5(6) . . ?
C49E N7E C16E 132.1(6) . . ?
C49E N7E C52E 106.6(5) . . ?
C53E N8E C17E 122.8(6) . . ?
C53E N8E C56E 109.1(5) . . ?
C56E N8E C17E 127.2(6) . . ?
C57E N9E C19E 129.0(6) . . ?
C57E N9E C60E 110.9(5) . . ?
C60E N9E C19E 118.8(6) . . ?
C21E N10E C20E 120.3(6) . . ?
C24E N10E C20E 129.3(6) . . ?
C24E N10E C21E 108.4(5) . . ?
C2E C1E C5E 107.5(5) . . ?
C2E C1E C9E 121.8(5) . . ?
C5E C1E C9E 127.4(5) . . ?
C1E C2E C3E 108.4(4) . . ?
C12E C2E C1E 127.7(6) . . ?
C12E C2E C3E 121.1(5) . . ?
C4E C3E C2E 107.3(5) . . ?
C15E C3E C2E 127.4(5) . . ?
C15E C3E C4E 120.9(5) . . ?
C3E C4E C18E 127.8(5) . . ?
C5E C4E C3E 108.3(5) . . ?
C5E C4E C18E 122.9(5) . . ?
C4E C5E C1E 108.4(4) . . ?
C4E C5E C6E 126.2(5) . . ?
C6E C5E C1E 121.6(6) . . ?
C5E C6E C7E 113.2(6) . . ?
C5E C6E C20E 111.3(6) . . ?
C7E C6E C20E 135.3(6) . . ?
N1E C7E C8E 116.1(7) . . ?
C6E C7E N1E 119.7(6) . . ?
C6E C7E C8E 124.1(7) . . ?
N2E C8E C7E 120.6(6) . . ?
N2E C8E C9E 119.0(7) . . ?
C9E C8E C7E 120.3(8) . . ?
C1E C9E C8E 111.9(6) . . ?
C1E C9E C10E 112.4(6) . . ?
C10E C9E C8E 135.4(7) . . ?
N3E C10E C11E 118.9(6) . . ?
C9E C10E N3E 117.3(7) . . ?
C9E C10E C11E 123.7(8) . . ?
N4E C11E C10E 118.3(7) . . ?
C12E C11E N4E 119.7(6) . . ?
C12E C11E C10E 121.8(6) . . ?
C2E C12E C11E 110.7(6) . . ?
C2E C12E C13E 115.8(6) . . ?
C11E C12E C13E 133.5(6) . . ?
N5E C13E C12E 121.2(7) . . ?
N5E C13E C14E 119.5(6) . . ?
C12E C13E C14E 119.3(6) . . ?
N6E C14E C13E 117.3(6) . . ?
C15E C14E N6E 118.1(7) . . ?
C15E C14E C13E 124.5(7) . . ?
C3E C15E C14E 110.2(6) . . ?
C3E C15E C16E 116.1(5) . . ?
C14E C15E C16E 133.6(7) . . ?
N7E C16E C15E 122.7(6) . . ?
N7E C16E C17E 118.2(7) . . ?
C15E C16E C17E 119.0(7) . . ?
N8E C17E C16E 120.0(6) . . ?
C18E C17E N8E 114.8(6) . . ?
C18E C17E C16E 125.2(7) . . ?
C4E C18E C19E 111.3(6) . . ?
C17E C18E C4E 109.7(5) . . ?
C17E C18E C19E 137.4(7) . . ?
C18E C19E N9E 116.6(7) . . ?
C20E C19E N9E 118.1(6) . . ?
C20E C19E C18E 125.2(7) . . ?
C6E C20E N10E 116.4(7) . . ?
C19E C20E N10E 121.4(6) . . ?
C19E C20E C6E 122.3(6) . . ?
C22E C21E N10E 104.3(6) . . ?
C23E C22E C21E 110.6(6) . . ?
C22E C23E C24E 108.6(7) . . ?
C23E C24E N10E 108.1(7) . . ?
C26E C25E N1E 106.3(6) . . ?
C25E C26E C27E 111.3(6) . . ?
C26E C27E C28E 107.1(6) . . ?
N1E C28E C27E 106.4(6) . . ?
C30E C29E N2E 110.2(7) . . ?
C29E C30E C31E 105.3(7) . . ?
C32E C31E C30E 107.3(7) . . ?
C31E C32E N2E 109.9(7) . . ?
N3E C33E C34E 108.2(6) . . ?
C33E C34E C35E 107.7(6) . . ?
C36E C35E C34E 107.8(6) . . ?
C35E C36E N3E 106.4(6) . . ?
C38E C37E N4E 108.5(5) . . ?
C37E C38E C39E 107.4(6) . . ?
C40E C39E C38E 107.6(5) . . ?
C39E C40E N4E 107.1(6) . . ?
C42E C41E N5E 109.5(6) . . ?
C41E C42E C43E 107.1(6) . . ?
C44E C43E C42E 108.3(5) . . ?
C43E C44E N5E 107.4(6) . . ?
C46E C45E N6E 109.8(7) . . ?
C45E C46E C47E 107.2(7) . . ?
C48E C47E C46E 107.2(6) . . ?
C47E C48E N6E 107.8(6) . . ?
C50E C49E N7E 110.5(6) . . ?
C49E C50E C51E 106.3(6) . . ?
C52E C51E C50E 107.8(6) . . ?
C51E C52E N7E 108.8(6) . . ?
N8E C53E C54E 107.9(6) . . ?
C53E C54E C55E 107.7(6) . . ?
C54E C55E C56E 110.0(6) . . ?
C55E C56E N8E 105.3(6) . . ?
N9E C57E C58E 106.8(6) . . ?
C59E C58E C57E 106.3(6) . . ?
C60E C59E C58E 109.7(6) . . ?
N9E C60E C59E 106.3(6) . . ?
C21G N1G C20G 124.5(6) . . ?
C24G N1G C20G 126.2(6) . . ?
C24G N1G C21G 109.0(5) . . ?
C25G N2G C7G 121.9(6) . . ?
C25G N2G C28G 110.4(6) . . ?
C28G N2G C7G 127.6(6) . . ?
C29G N3G C8G 126.3(6) . . ?
C29G N3G C32G 109.1(6) . . ?
C32G N3G C8G 124.2(6) . . ?
C10G N4G C36G 127.9(5) . . ?
C33G N4G C10G 124.3(6) . . ?
C33G N4G C36G 107.7(5) . . ?
C37G N5G C11G 124.9(5) . . ?
C40G N5G C11G 126.3(5) . . ?
C40G N5G C37G 108.4(5) . . ?
C41G N6G C13G 123.9(5) . . ?
C41G N6G C44G 108.5(5) . . ?
C44G N6G C13G 127.6(5) . . ?
C45G N7G C14G 124.3(6) . . ?
C48G N7G C14G 126.9(6) . . ?
C48G N7G C45G 108.3(6) . . ?
C49G N8G C16G 123.2(5) . . ?
C52G N8G C16G 127.4(6) . . ?
C52G N8G C49G 108.2(6) . . ?
C53G N9G C17G 127.3(5) . . ?
C53G N9G C56G 108.3(5) . . ?
C56G N9G C17G 124.4(5) . . ?
C57G N10G C19G 122.0(5) . . ?
C57G N10G C60G 109.7(5) . . ?
C60G N10G C19G 128.2(5) . . ?
C2G C1G C9G 124.2(6) . . ?
C5G C1G C2G 109.6(5) . . ?
C5G C1G C9G 124.3(6) . . ?
C1G C2G C3G 108.1(5) . . ?
C1G C2G C12G 126.2(6) . . ?
C12G C2G C3G 121.8(6) . . ?
C2G C3G C4G 105.5(5) . . ?
C15G C3G C2G 127.4(6) . . ?
C15G C3G C4G 124.5(5) . . ?
C5G C4G C3G 107.3(5) . . ?
C18G C4G C3G 121.4(6) . . ?
C18G C4G C5G 128.9(6) . . ?
C1G C5G C4G 109.4(6) . . ?
C1G C5G C6G 124.1(6) . . ?
C4G C5G C6G 123.0(5) . . ?
C5G C6G C7G 112.0(5) . . ?
C5G C6G C20G 110.4(5) . . ?
C7G C6G C20G 137.6(6) . . ?
N2G C7G C6G 116.9(5) . . ?
C8G C7G N2G 119.6(6) . . ?
C8G C7G C6G 123.3(6) . . ?
N3G C8G C9G 120.6(5) . . ?
C7G C8G N3G 116.5(6) . . ?
C7G C8G C9G 122.8(6) . . ?
C1G C9G C8G 112.4(5) . . ?
C1G C9G C10G 111.1(6) . . ?
C10G C9G C8G 136.1(6) . . ?
N4G C10G C9G 116.9(6) . . ?
C11G C10G N4G 118.0(5) . . ?
C11G C10G C9G 124.8(5) . . ?
N5G C11G C12G 119.9(6) . . ?
C10G C11G N5G 118.8(5) . . ?
C10G C11G C12G 121.1(5) . . ?
C2G C12G C11G 110.9(6) . . ?
C13G C12G C2G 113.7(5) . . ?
C13G C12G C11G 135.3(6) . . ?
C12G C13G N6G 121.4(5) . . ?
C12G C13G C14G 124.1(5) . . ?
C14G C13G N6G 114.5(5) . . ?
N7G C14G C13G 121.1(5) . . ?
N7G C14G C15G 119.1(5) . . ?
C13G C14G C15G 119.8(6) . . ?
C3G C15G C14G 111.9(5) . . ?
C3G C15G C16G 114.9(6) . . ?
C16G C15G C14G 133.0(6) . . ?
N8G C16G C15G 121.6(6) . . ?
N8G C16G C17G 118.3(5) . . ?
C15G C16G C17G 120.1(6) . . ?
N9G C17G C16G 113.2(5) . . ?
C18G C17G N9G 125.4(5) . . ?
C18G C17G C16G 121.4(5) . . ?
C4G C18G C17G 116.9(6) . . ?
C4G C18G C19G 110.9(6) . . ?
C17G C18G C19G 132.1(5) . . ?
N10G C19G C18G 120.8(6) . . ?
N10G C19G C20G 117.1(5) . . ?
C20G C19G C18G 122.1(5) . . ?
N1G C20G C6G 119.9(6) . . ?
N1G C20G C19G 117.1(5) . . ?
C19G C20G C6G 123.0(6) . . ?
C22G C21G N1G 106.3(6) . . ?
C21G C22G C23G 110.9(6) . . ?
C24G C23G C22G 104.1(6) . . ?
N1G C24G C23G 109.6(6) . . ?
N2G C25G C26G 106.5(6) . . ?
C25G C26G C27G 107.8(7) . . ?
C28G C27G C26G 108.2(7) . . ?
C27G C28G N2G 107.1(7) . . ?
N3G C29G C30G 107.1(6) . . ?
C29G C30G C31G 108.4(7) . . ?
C32G C31G C30G 107.6(7) . . ?
C31G C32G N3G 107.7(6) . . ?
C34G C33G N4G 111.2(7) . . ?
C33G C34G C35G 107.2(6) . . ?
C36G C35G C34G 108.3(6) . . ?
C35G C36G N4G 105.5(6) . . ?
C38G C37G N5G 108.0(6) . . ?
C37G C38G C39G 107.6(5) . . ?
C40G C39G C38G 107.6(6) . . ?
N5G C40G C39G 108.3(6) . . ?
C42G C41G N6G 108.4(6) . . ?
C41G C42G C43G 108.0(6) . . ?
C44G C43G C42G 108.0(6) . . ?
C43G C44G N6G 107.0(6) . . ?
C46G C45G N7G 106.5(6) . . ?
C45G C46G C47G 109.4(7) . . ?
C48G C47G C46G 107.6(7) . . ?
C47G C48G N7G 108.1(7) . . ?
C50G C49G N8G 107.2(6) . . ?
C49G C50G C51G 108.3(7) . . ?
C52G C51G C50G 107.3(6) . . ?
C51G C52G N8G 108.9(7) . . ?
C54G C53G N9G 109.1(6) . . ?
C53G C54G C55G 107.2(6) . . ?
C54G C55G C56G 108.4(6) . . ?
N9G C56G C55G 106.8(6) . . ?
C58G C57G N10G 106.8(6) . . ?
C57G C58G C59G 107.9(6) . . ?
C60G C59G C58G 108.8(6) . . ?
C59G C60G N10G 106.6(6) . . ?
C7A Sc1A C22A 32.5(3) . . ?
C7A Sc1A C23A 55.0(3) . . ?
C7A Sc1A C26A 106.3(3) . . ?
C7A Sc1A C27A 91.4(3) . . ?
C7A Sc1A Sc2A 113.2(2) . . ?
C7A Sc1A Sc3A 128.4(2) . . ?
C8A Sc1A C7A 36.1(3) . . ?
C8A Sc1A C9A 36.9(3) . . ?
C8A Sc1A C22A 56.9(3) . . ?
C8A Sc1A C23A 58.7(3) . . ?
C8A Sc1A C25A 63.3(3) . . ?
C8A Sc1A C26A 70.2(3) . . ?
C8A Sc1A C27A 59.6(3) . . ?
C8A Sc1A Sc2A 133.0(2) . . ?
C8A Sc1A Sc3A 158.3(3) . . ?
C9A Sc1A C7A 60.6(3) . . ?
C9A Sc1A C22A 90.3(3) . . ?
C9A Sc1A C23A 95.4(3) . . ?
C9A Sc1A C25A 74.7(3) . . ?
C9A Sc1A C26A 60.4(3) . . ?
C9A Sc1A C27A 32.7(3) . . ?
C9A Sc1A Sc2A 104.3(2) . . ?
C9A Sc1A Sc3A 164.1(2) . . ?
C22A Sc1A Sc2A 121.5(2) . . ?
C22A Sc1A Sc3A 102.3(2) . . ?
C23A Sc1A C22A 30.9(3) . . ?
C23A Sc1A C26A 92.0(3) . . ?
C23A Sc1A C27A 107.2(3) . . ?
C23A Sc1A Sc2A 147.0(2) . . ?
C23A Sc1A Sc3A 100.5(2) . . ?
C24A Sc1A C7A 59.2(3) . . ?
C24A Sc1A C8A 36.9(3) . . ?
C24A Sc1A C9A 66.4(3) . . ?
C24A Sc1A C22A 56.6(3) . . ?
C24A Sc1A C23A 36.2(3) . . ?
C24A Sc1A C25A 35.2(3) . . ?
C24A Sc1A C26A 59.4(3) . . ?
C24A Sc1A C27A 71.1(3) . . ?
C24A Sc1A Sc2A 169.8(2) . . ?
C24A Sc1A Sc3A 128.8(2) . . ?
C25A Sc1A C7A 93.6(3) . . ?
C25A Sc1A C22A 89.4(3) . . ?
C25A Sc1A C23A 61.7(3) . . ?
C25A Sc1A C26A 31.5(3) . . ?
C25A Sc1A C27A 58.7(3) . . ?
C25A Sc1A Sc2A 149.1(2) . . ?
C25A Sc1A Sc3A 114.6(2) . . ?
C26A Sc1A C22A 115.8(3) . . ?
C26A Sc1A Sc2A 120.7(2) . . ?
C26A Sc1A Sc3A 120.38(19) . . ?
C27A Sc1A C22A 116.4(3) . . ?
C27A Sc1A C26A 32.6(2) . . ?
C27A Sc1A Sc2A 103.5(2) . . ?
C27A Sc1A Sc3A 140.0(2) . . ?
Sc2A Sc1A Sc3A 60.85(5) . . ?
N1A Sc1A C7A 128.0(3) . . ?
N1A Sc1A C8A 161.1(3) . . ?
N1A Sc1A C9A 135.5(3) . . ?
N1A Sc1A C22A 116.4(3) . . ?
N1A Sc1A C23A 126.2(3) . . ?
N1A Sc1A C24A 158.0(3) . . ?
N1A Sc1A C25A 135.5(3) . . ?
N1A Sc1A C26A 124.4(3) . . ?
N1A Sc1A C27A 124.9(3) . . ?
N1A Sc1A Sc2A 31.75(14) . . ?
N1A Sc1A Sc3A 29.18(14) . . ?
C12A Sc2A Sc1A 80.69(19) . . ?
C13A Sc2A C12A 31.1(3) . . ?
C13A Sc2A C15A 61.3(3) . . ?
C13A Sc2A C16A 89.2(3) . . ?
C13A Sc2A C31A 34.2(3) . . ?
C13A Sc2A C32A 60.8(3) . . ?
C13A Sc2A C33A 75.3(3) . . ?
C13A Sc2A C35A 92.8(3) . . ?
C13A Sc2A Sc1A 109.4(2) . . ?
C14A Sc2A C12A 57.4(3) . . ?
C14A Sc2A C13A 35.9(3) . . ?
C14A Sc2A C15A 36.9(3) . . ?
C14A Sc2A C16A 56.1(3) . . ?
C14A Sc2A C31A 60.4(3) . . ?
C14A Sc2A C32A 71.1(3) . . ?
C14A Sc2A C33A 63.9(3) . . ?
C14A Sc2A C34A 36.6(3) . . ?
C14A Sc2A C35A 57.5(3) . . ?
C14A Sc2A Sc1A 136.1(2) . . ?
C15A Sc2A C12A 62.5(3) . . ?
C15A Sc2A C16A 32.0(3) . . ?
C15A Sc2A C31A 93.6(3) . . ?
C15A Sc2A C32A 107.9(3) . . ?
C15A Sc2A C35A 54.5(3) . . ?
C15A Sc2A Sc1A 114.3(2) . . ?
C16A Sc2A C12A 94.4(3) . . ?
C16A Sc2A Sc1A 122.0(2) . . ?
C31A Sc2A C12A 54.7(3) . . ?
C31A Sc2A C16A 116.1(3) . . ?
C31A Sc2A C32A 31.8(3) . . ?
C31A Sc2A Sc1A 107.4(2) . . ?
C32A Sc2A C12A 86.2(3) . . ?
C32A Sc2A C16A 114.5(3) . . ?
C32A Sc2A Sc1A 122.6(2) . . ?
C33A Sc2A C12A 106.2(3) . . ?
C33A Sc2A C15A 93.8(3) . . ?
C33A Sc2A C16A 86.6(3) . . ?
C33A Sc2A C31A 59.4(3) . . ?
C33A Sc2A C32A 33.0(3) . . ?
C33A Sc2A C35A 58.5(3) . . ?
C33A Sc2A Sc1A 150.5(2) . . ?
C34A Sc2A C12A 92.6(3) . . ?
C34A Sc2A C13A 64.8(3) . . ?
C34A Sc2A C15A 59.4(3) . . ?
C34A Sc2A C16A 55.1(3) . . ?
C34A Sc2A C31A 70.5(3) . . ?
C34A Sc2A C32A 59.5(3) . . ?
C34A Sc2A C33A 34.7(3) . . ?
C34A Sc2A C35A 34.6(3) . . ?
C34A Sc2A Sc1A 172.6(2) . . ?
C35A Sc2A C12A 112.0(3) . . ?
C35A Sc2A C16A 30.4(3) . . ?
C35A Sc2A C31A 105.1(3) . . ?
C35A Sc2A C32A 90.2(3) . . ?
C35A Sc2A Sc1A 146.3(2) . . ?
N1A Sc2A C12A 111.5(2) . . ?
N1A Sc2A C13A 139.7(3) . . ?
N1A Sc2A C14A 162.1(3) . . ?
N1A Sc2A C15A 127.1(3) . . ?
N1A Sc2A C16A 115.6(3) . . ?
N1A Sc2A C31A 127.2(3) . . ?
N1A Sc2A C32A 124.6(2) . . ?
N1A Sc2A C33A 133.7(2) . . ?
N1A Sc2A C34A 155.4(3) . . ?
N1A Sc2A C35A 125.0(3) . . ?
N1A Sc2A Sc1A 30.87(15) . . ?
C59A Sc3A C60A 29.5(3) . . ?
C59A Sc3A C61A 54.7(3) . . ?
C59A Sc3A C63A 102.0(3) . . ?
C59A Sc3A C65A 120.7(3) . . ?
C61A Sc3A C60A 30.3(3) . . ?
C61A Sc3A C63A 53.6(3) . . ?
C61A Sc3A C65A 99.8(3) . . ?
C62A Sc3A C59A 70.0(3) . . ?
C62A Sc3A C60A 56.7(3) . . ?
C62A Sc3A C61A 31.3(3) . . ?
C62A Sc3A C63A 32.2(3) . . ?
C62A Sc3A C65A 69.0(3) . . ?
C62A Sc3A C76A 93.1(3) . . ?
C62A Sc3A C80A 92.9(3) . . ?
C63A Sc3A C60A 83.6(3) . . ?
C63A Sc3A C65A 52.3(3) . . ?
C65A Sc3A C60A 124.0(3) . . ?
C76A Sc3A C59A 56.9(3) . . ?
C76A Sc3A C60A 85.6(3) . . ?
C76A Sc3A C61A 101.6(3) . . ?
C76A Sc3A C63A 115.0(3) . . ?
C76A Sc3A C65A 84.7(3) . . ?
C76A Sc3A C80A 31.5(3) . . ?
C77A Sc3A C59A 31.5(3) . . ?
C77A Sc3A C60A 54.5(3) . . ?
C77A Sc3A C61A 66.7(3) . . ?
C77A Sc3A C62A 63.7(3) . . ?
C77A Sc3A C63A 93.2(3) . . ?
C77A Sc3A C65A 91.3(3) . . ?
C77A Sc3A C76A 34.9(3) . . ?
C77A Sc3A C79A 61.7(3) . . ?
C77A Sc3A C80A 57.2(3) . . ?
C78A Sc3A C59A 61.6(3) . . ?
C78A Sc3A C60A 68.6(3) . . ?
C78A Sc3A C61A 59.0(3) . . ?
C78A Sc3A C62A 36.7(3) . . ?
C78A Sc3A C63A 58.5(3) . . ?
C78A Sc3A C65A 59.7(3) . . ?
C78A Sc3A C76A 57.9(3) . . ?
C78A Sc3A C77A 37.6(3) . . ?
C78A Sc3A C79A 37.8(3) . . ?
C78A Sc3A C80A 57.7(3) . . ?
C79A Sc3A C59A 92.6(3) . . ?
C79A Sc3A C60A 106.2(3) . . ?
C79A Sc3A C61A 94.0(3) . . ?
C79A Sc3A C62A 64.7(3) . . ?
C79A Sc3A C63A 66.2(3) . . ?
C79A Sc3A C65A 30.7(3) . . ?
C79A Sc3A C76A 56.1(3) . . ?
C79A Sc3A C80A 33.3(3) . . ?
C80A Sc3A C59A 85.9(3) . . ?
C80A Sc3A C60A 111.7(3) . . ?
C80A Sc3A C61A 115.7(3) . . ?
C80A Sc3A C63A 99.6(3) . . ?
C80A Sc3A C65A 55.8(3) . . ?
N1A Sc3A C59A 122.6(3) . . ?
N1A Sc3A C60A 112.5(2) . . ?
N1A Sc3A C61A 118.5(2) . . ?
N1A Sc3A C62A 138.2(3) . . ?
N1A Sc3A C63A 115.2(3) . . ?
N1A Sc3A C65A 116.6(3) . . ?
N1A Sc3A C76A 128.0(3) . . ?
N1A Sc3A C77A 148.4(3) . . ?
N1A Sc3A C78A 173.7(3) . . ?
N1A Sc3A C79A 141.2(3) . . ?
N1A Sc3A C80A 125.6(3) . . ?
C3A Sc4A C40A 112.3(4) . . ?
C4A Sc4A C3A 31.4(3) . . ?
C4A Sc4A C15A 55.6(3) . . ?
C4A Sc4A C19A 52.5(3) . . ?
C4A Sc4A C35A 99.6(4) . . ?
C4A Sc4A C39A 99.7(4) . . ?
C4A Sc4A C40A 82.0(4) . . ?
C15A Sc4A C3A 28.8(3) . . ?
C15A Sc4A C35A 49.0(3) . . ?
C15A Sc4A C39A 120.4(4) . . ?
C15A Sc4A C40A 123.9(4) . . ?
C16A Sc4A C3A 56.2(4) . . ?
C16A Sc4A C4A 71.9(4) . . ?
C16A Sc4A C15A 31.6(3) . . ?
C16A Sc4A C19A 97.1(5) . . ?
C16A Sc4A C35A 28.7(3) . . ?
C16A Sc4A C38A 62.4(4) . . ?
C16A Sc4A C39A 92.8(5) . . ?
C16A Sc4A C40A 106.8(5) . . ?
C17A Sc4A C3A 70.4(4) . . ?
C17A Sc4A C4A 63.5(4) . . ?
C17A Sc4A C15A 61.4(4) . . ?
C17A Sc4A C16A 39.3(4) . . ?
C17A Sc4A C18A 37.3(4) . . ?
C17A Sc4A C19A 61.2(4) . . ?
C17A Sc4A C35A 60.0(4) . . ?
C17A Sc4A C38A 36.5(3) . . ?
C17A Sc4A C39A 59.1(4) . . ?
C17A Sc4A C40A 67.7(4) . . ?
C18A Sc4A C3A 57.8(4) . . ?
C18A Sc4A C4A 33.9(3) . . ?
C18A Sc4A C15A 69.0(4) . . ?
C18A Sc4A C16A 65.8(4) . . ?
C18A Sc4A C19A 33.0(3) . . ?
C18A Sc4A C35A 93.0(4) . . ?
C18A Sc4A C38A 63.6(4) . . ?
C18A Sc4A C39A 67.3(4) . . ?
C18A Sc4A C40A 56.3(4) . . ?
C19A Sc4A C3A 83.4(4) . . ?
C19A Sc4A C15A 101.1(4) . . ?
C19A Sc4A C35A 121.2(5) . . ?
C19A Sc4A C39A 52.6(3) . . ?
C19A Sc4A C40A 29.7(3) . . ?
C35A Sc4A C3A 77.7(4) . . ?
C35A Sc4A C40A 119.2(5) . . ?
C38A Sc4A C3A 106.8(4) . . ?
C38A Sc4A C4A 96.3(4) . . ?
C38A Sc4A C15A 92.5(4) . . ?
C38A Sc4A C19A 68.2(4) . . ?
C38A Sc4A C35A 65.2(4) . . ?
C38A Sc4A C39A 31.4(3) . . ?
C38A Sc4A C40A 54.3(4) . . ?
C39A Sc4A C3A 124.0(4) . . ?
C39A Sc4A C35A 95.6(4) . . ?
C39A Sc4A C40A 27.4(3) . . ?
N1A Sc4A C3A 114.7(5) . . ?
N1A Sc4A C4A 122.9(6) . . ?
N1A Sc4A C15A 121.1(5) . . ?
N1A Sc4A C16A 139.7(6) . . ?
N1A Sc4A C17A 173.7(7) . . ?
N1A Sc4A C18A 148.2(7) . . ?
N1A Sc4A C19A 121.9(5) . . ?
N1A Sc4A C35A 116.5(5) . . ?
N1A Sc4A C38A 137.9(5) . . ?
N1A Sc4A C39A 117.6(5) . . ?
N1A Sc4A C40A 112.1(5) . . ?
C45A Sc5A C46A 32.5(3) . . ?
C45A Sc5A C47A 55.1(4) . . ?
C45A Sc5A C68A 90.6(4) . . ?
C45A Sc5A C79A 88.7(4) . . ?
C45A Sc5A C80A 102.6(4) . . ?
C45A Sc5A Sc4A 130.5(5) . . ?
C45A Sc5A Sc6A 112.5(5) . . ?
C46A Sc5A C79A 110.1(4) . . ?
C46A Sc5A C80A 108.9(4) . . ?
C46A Sc5A Sc4A 135.3(4) . . ?
C46A Sc5A Sc6A 89.0(4) . . ?
C47A Sc5A C46A 31.0(3) . . ?
C47A Sc5A C79A 98.0(4) . . ?
C47A Sc5A C80A 84.4(4) . . ?
C47A Sc5A Sc4A 152.0(5) . . ?
C47A Sc5A Sc6A 93.9(4) . . ?
C65A Sc5A C45A 60.1(4) . . ?
C65A Sc5A C46A 87.7(4) . . ?
C65A Sc5A C47A 89.7(4) . . ?
C65A Sc5A C68A 70.5(4) . . ?
C65A Sc5A C79A 30.9(3) . . ?
C65A Sc5A C80A 56.8(4) . . ?
C65A Sc5A Sc4A 117.2(5) . . ?
C65A Sc5A Sc6A 167.3(6) . . ?
C66A Sc5A C45A 35.6(3) . . ?
C66A Sc5A C46A 55.1(4) . . ?
C66A Sc5A C47A 56.5(4) . . ?
C66A Sc5A C65A 34.4(4) . . ?
C66A Sc5A C67A 37.7(4) . . ?
C66A Sc5A C68A 61.4(4) . . ?
C66A Sc5A C79A 55.9(4) . . ?
C66A Sc5A C80A 67.1(4) . . ?
C66A Sc5A Sc4A 147.5(6) . . ?
C66A Sc5A Sc6A 144.1(6) . . ?
C67A Sc5A C45A 59.4(4) . . ?
C67A Sc5A C46A 54.0(4) . . ?
C67A Sc5A C47A 32.3(3) . . ?
C67A Sc5A C65A 63.3(4) . . ?
C67A Sc5A C68A 32.1(3) . . ?
C67A Sc5A C79A 65.8(4) . . ?
C67A Sc5A C80A 55.1(4) . . ?
C67A Sc5A Sc4A 169.7(6) . . ?
C67A Sc5A Sc6A 123.6(5) . . ?
C68A Sc5A C46A 84.0(4) . . ?
C68A Sc5A C47A 55.7(4) . . ?
C68A Sc5A C79A 54.6(3) . . ?
C68A Sc5A C80A 30.0(3) . . ?
C68A Sc5A Sc4A 137.6(5) . . ?
C68A Sc5A Sc6A 121.4(5) . . ?
C79A Sc5A C80A 30.0(3) . . ?
C79A Sc5A Sc4A 109.0(5) . . ?
C79A Sc5A Sc6A 158.8(5) . . ?
C80A Sc5A Sc4A 115.8(5) . . ?
C80A Sc5A Sc6A 135.7(5) . . ?
Sc6A Sc5A Sc4A 58.2(3) . . ?
N1A Sc5A C45A 135.8(6) . . ?
N1A Sc5A C46A 123.5(6) . . ?
N1A Sc5A C47A 129.7(6) . . ?
N1A Sc5A C65A 140.5(7) . . ?
N1A Sc5A C66A 168.0(7) . . ?
N1A Sc5A C67A 153.4(7) . . ?
N1A Sc5A C68A 130.3(6) . . ?
N1A Sc5A C79A 126.3(6) . . ?
N1A Sc5A C80A 121.3(6) . . ?
N1A Sc5A Sc4A 23.5(3) . . ?
N1A Sc5A Sc6A 36.7(3) . . ?
C9A Sc6A C12A 89.4(4) . . ?
C9A Sc6A C50A 88.9(4) . . ?
C9A Sc6A Sc4A 116.6(5) . . ?
C9A Sc6A Sc5A 103.7(4) . . ?
C10A Sc6A C9A 33.6(3) . . ?
C10A Sc6A C12A 56.0(4) . . ?
C10A Sc6A C27A 62.6(4) . . ?
C10A Sc6A C30A 102.6(5) . . ?
C10A Sc6A C50A 111.9(5) . . ?
C10A Sc6A Sc4A 102.2(5) . . ?
C10A Sc6A Sc5A 126.3(5) . . ?
C11A Sc6A C9A 64.8(4) . . ?
C11A Sc6A C10A 37.4(4) . . ?
C11A Sc6A C12A 32.3(4) . . ?
C11A Sc6A C27A 79.9(5) . . ?
C11A Sc6A C28A 72.7(5) . . ?
C11A Sc6A C30A 66.5(5) . . ?
C11A Sc6A C50A 103.8(6) . . ?
C11A Sc6A Sc4A 109.2(5) . . ?
C11A Sc6A Sc5A 162.5(6) . . ?
C11A Sc6A N1A 141.5(7) . . ?
C12A Sc6A C50A 127.4(5) . . ?
C12A Sc6A Sc4A 79.7(4) . . ?
C12A Sc6A Sc5A 142.3(5) . . ?
C27A Sc6A C9A 33.6(3) . . ?
C27A Sc6A C12A 111.5(5) . . ?
C27A Sc6A C30A 100.2(5) . . ?
C27A Sc6A C50A 55.5(4) . . ?
C27A Sc6A Sc4A 142.9(5) . . ?
C27A Sc6A Sc5A 97.6(4) . . ?
C28A Sc6A C9A 64.1(5) . . ?
C28A Sc6A C10A 79.3(5) . . ?
C28A Sc6A C12A 102.1(5) . . ?
C28A Sc6A C27A 37.0(4) . . ?
C28A Sc6A C30A 63.9(5) . . ?
C28A Sc6A C50A 33.6(3) . . ?
C28A Sc6A Sc4A 178.1(5) . . ?
C28A Sc6A Sc5A 115.5(5) . . ?
C28A Sc6A N1A 145.7(6) . . ?
C29A Sc6A C9A 80.1(5) . . ?
C29A Sc6A C10A 71.6(5) . . ?
C29A Sc6A C11A 43.4(4) . . ?
C29A Sc6A C12A 64.7(4) . . ?
C29A Sc6A C27A 69.9(5) . . ?
C29A Sc6A C28A 40.5(4) . . ?
C29A Sc6A C30A 36.1(4) . . ?
C29A Sc6A C50A 63.3(5) . . ?
C29A Sc6A Sc4A 140.9(6) . . ?
C29A Sc6A Sc5A 151.6(6) . . ?
C29A Sc6A N1A 159.6(7) . . ?
C30A Sc6A C9A 116.2(5) . . ?
C30A Sc6A C12A 68.3(4) . . ?
C30A Sc6A C50A 65.8(4) . . ?
C30A Sc6A Sc4A 116.5(5) . . ?
C30A Sc6A Sc5A 130.8(5) . . ?
C50A Sc6A Sc4A 144.6(4) . . ?
C50A Sc6A Sc5A 88.6(4) . . ?
Sc4A Sc6A Sc5A 62.8(3) . . ?
N1A Sc6A C9A 120.2(5) . . ?
N1A Sc6A C10A 124.5(6) . . ?
N1A Sc6A C12A 111.8(5) . . ?
N1A Sc6A C27A 126.9(5) . . ?
N1A Sc6A C30A 123.6(5) . . ?
N1A Sc6A C50A 114.2(4) . . ?
N1A Sc6A Sc4A 32.5(3) . . ?
N1A Sc6A Sc5A 31.6(3) . . ?
Sc1A N1A Sc2A 117.4(2) . . ?
Sc1A N1A Sc3A 122.6(3) . . ?
Sc2A N1A Sc3A 119.8(3) . . ?
Sc4A N1A Sc6A 109.9(5) . . ?
Sc5A N1A Sc4A 133.1(6) . . ?
Sc5A N1A Sc6A 111.6(5) . . ?
C7C Sc1C C10C 60.7(3) . . ?
C7C Sc1C C22C 35.1(3) . . ?
C7C Sc1C C23C 58.1(3) . . ?
C7C Sc1C C26C 107.0(3) . . ?
C7C Sc1C C27C 91.2(3) . . ?
C7C Sc1C Sc2C 112.67(19) . . ?
C8C Sc1C C7C 33.7(3) . . ?
C8C Sc1C C9C 37.8(3) . . ?
C8C Sc1C C10C 56.8(3) . . ?
C8C Sc1C C22C 55.9(3) . . ?
C8C Sc1C C23C 57.5(3) . . ?
C8C Sc1C C24C 36.5(3) . . ?
C8C Sc1C C25C 65.1(3) . . ?
C8C Sc1C C26C 73.4(3) . . ?
C8C Sc1C C27C 62.1(3) . . ?
C8C Sc1C Sc2C 133.1(2) . . ?
C9C Sc1C C7C 59.4(3) . . ?
C9C Sc1C C10C 28.9(2) . . ?
C9C Sc1C C22C 91.1(3) . . ?
C9C Sc1C C23C 94.1(3) . . ?
C9C Sc1C C25C 75.1(3) . . ?
C9C Sc1C C26C 60.7(3) . . ?
C9C Sc1C C27C 33.5(3) . . ?
C9C Sc1C Sc2C 105.7(2) . . ?
C10C Sc1C Sc2C 79.06(16) . . ?
C22C Sc1C C10C 95.7(3) . . ?
C22C Sc1C Sc2C 121.39(18) . . ?
C23C Sc1C C10C 113.0(3) . . ?
C23C Sc1C C22C 33.3(2) . . ?
C23C Sc1C C26C 89.6(3) . . ?
C23C Sc1C C27C 104.9(3) . . ?
C23C Sc1C Sc2C 149.34(17) . . ?
C24C Sc1C C7C 58.3(3) . . ?
C24C Sc1C C9C 65.7(3) . . ?
C24C Sc1C C10C 91.3(3) . . ?
C24C Sc1C C22C 55.1(3) . . ?
C24C Sc1C C23C 32.9(3) . . ?
C24C Sc1C C25C 36.5(3) . . ?
C24C Sc1C C26C 61.8(3) . . ?
C24C Sc1C C27C 72.0(3) . . ?
C24C Sc1C Sc2C 169.5(2) . . ?
C25C Sc1C C7C 93.8(3) . . ?
C25C Sc1C C10C 103.8(3) . . ?
C25C Sc1C C22C 88.4(3) . . ?
C25C Sc1C C23C 57.5(3) . . ?
C25C Sc1C C26C 33.1(3) . . ?
C25C Sc1C C27C 59.3(3) . . ?
C25C Sc1C Sc2C 150.0(2) . . ?
C26C Sc1C C10C 84.0(3) . . ?
C26C Sc1C C22C 116.8(3) . . ?
C26C Sc1C Sc2C 120.4(2) . . ?
C27C Sc1C C10C 52.2(2) . . ?
C27C Sc1C C22C 117.6(3) . . ?
C27C Sc1C C26C 32.0(3) . . ?
C27C Sc1C Sc2C 104.5(2) . . ?
N1C Sc1C C7C 127.9(2) . . ?
N1C Sc1C C8C 159.6(2) . . ?
N1C Sc1C C9C 136.4(3) . . ?
N1C Sc1C C10C 110.3(2) . . ?
N1C Sc1C C22C 115.5(2) . . ?
N1C Sc1C C23C 127.4(2) . . ?
N1C Sc1C C24C 157.8(3) . . ?
N1C Sc1C C25C 135.2(3) . . ?
N1C Sc1C C26C 123.6(3) . . ?
N1C Sc1C C27C 125.1(3) . . ?
N1C Sc1C Sc2C 31.27(15) . . ?
C12C Sc2C Sc1C 80.65(17) . . ?
C13C Sc2C C12C 29.3(3) . . ?
C13C Sc2C C15C 61.8(3) . . ?
C13C Sc2C C16C 90.3(3) . . ?
C13C Sc2C C31C 33.3(3) . . ?
C13C Sc2C C32C 60.3(3) . . ?
C13C Sc2C C33C 75.1(3) . . ?
C13C Sc2C C35C 95.7(3) . . ?
C13C Sc2C Sc1C 107.4(2) . . ?
C14C Sc2C C12C 56.4(3) . . ?
C14C Sc2C C13C 38.0(3) . . ?
C14C Sc2C C15C 34.6(3) . . ?
C14C Sc2C C16C 55.0(3) . . ?
C14C Sc2C C31C 62.4(3) . . ?
C14C Sc2C C32C 73.6(3) . . ?
C14C Sc2C C33C 65.1(3) . . ?
C14C Sc2C C34C 38.8(3) . . ?
C14C Sc2C C35C 58.6(3) . . ?
C14C Sc2C Sc1C 134.1(2) . . ?
C15C Sc2C C12C 62.2(2) . . ?
C15C Sc2C C16C 31.4(3) . . ?
C15C Sc2C C31C 93.3(3) . . ?
C15C Sc2C C32C 108.2(3) . . ?
C15C Sc2C C33C 93.3(3) . . ?
C15C Sc2C C35C 55.7(3) . . ?
C15C Sc2C Sc1C 113.64(19) . . ?
C16C Sc2C C12C 93.4(3) . . ?
C16C Sc2C Sc1C 120.0(2) . . ?
C31C Sc2C C12C 53.0(3) . . ?
C31C Sc2C C16C 117.1(3) . . ?
C31C Sc2C C32C 31.7(3) . . ?
C31C Sc2C C35C 107.2(3) . . ?
C31C Sc2C Sc1C 106.06(19) . . ?
C32C Sc2C C12C 84.5(3) . . ?
C32C Sc2C C16C 117.4(3) . . ?
C32C Sc2C Sc1C 121.24(17) . . ?
C33C Sc2C C12C 104.3(3) . . ?
C33C Sc2C C16C 88.6(3) . . ?
C33C Sc2C C31C 59.6(3) . . ?
C33C Sc2C C32C 33.9(2) . . ?
C33C Sc2C C35C 59.4(3) . . ?
C33C Sc2C Sc1C 150.92(19) . . ?
C34C Sc2C C12C 92.6(3) . . ?
C34C Sc2C C13C 66.6(3) . . ?
C34C Sc2C C15C 60.6(3) . . ?
C34C Sc2C C16C 57.7(3) . . ?
C34C Sc2C C31C 71.2(3) . . ?
C34C Sc2C C32C 59.9(3) . . ?
C34C Sc2C C33C 33.3(3) . . ?
C34C Sc2C C35C 36.1(3) . . ?
C34C Sc2C Sc1C 172.9(2) . . ?
C35C Sc2C C12C 113.0(3) . . ?
C35C Sc2C C16C 32.6(3) . . ?
C35C Sc2C C32C 92.3(3) . . ?
C35C Sc2C Sc1C 145.5(2) . . ?
N1C Sc2C C12C 112.9(2) . . ?
N1C Sc2C C13C 139.0(3) . . ?
N1C Sc2C C14C 160.6(3) . . ?
N1C Sc2C C15C 127.6(3) . . ?
N1C Sc2C C16C 114.6(2) . . ?
N1C Sc2C C31C 126.8(2) . . ?
N1C Sc2C C32C 123.7(2) . . ?
N1C Sc2C C33C 133.8(3) . . ?
N1C Sc2C C34C 154.3(3) . . ?
N1C Sc2C C35C 123.2(3) . . ?
N1C Sc2C Sc1C 32.27(15) . . ?
C59C Sc3C C60C 29.4(2) . . ?
C59C Sc3C C63C 102.4(3) . . ?
C59C Sc3C C65C 121.3(3) . . ?
C61C Sc3C C59C 55.8(3) . . ?
C61C Sc3C C60C 31.1(3) . . ?
C61C Sc3C C63C 53.2(3) . . ?
C61C Sc3C C65C 100.5(3) . . ?
C62C Sc3C C59C 69.6(3) . . ?
C62C Sc3C C60C 56.3(3) . . ?
C62C Sc3C C61C 31.0(3) . . ?
C62C Sc3C C63C 33.0(3) . . ?
C62C Sc3C C65C 70.2(3) . . ?
C62C Sc3C C76C 91.4(3) . . ?
C62C Sc3C C80C 91.9(3) . . ?
C63C Sc3C C60C 83.9(3) . . ?
C63C Sc3C C65C 53.0(3) . . ?
C65C Sc3C C60C 124.8(3) . . ?
C76C Sc3C C59C 55.7(2) . . ?
C76C Sc3C C60C 84.1(3) . . ?
C76C Sc3C C61C 101.0(3) . . ?
C76C Sc3C C63C 114.2(3) . . ?
C76C Sc3C C65C 84.7(3) . . ?
C76C Sc3C C80C 31.8(3) . . ?
C77C Sc3C C59C 31.2(3) . . ?
C77C Sc3C C60C 53.8(3) . . ?
C77C Sc3C C61C 67.0(3) . . ?
C77C Sc3C C62C 62.8(3) . . ?
C77C Sc3C C63C 93.1(3) . . ?
C77C Sc3C C65C 91.8(3) . . ?
C77C Sc3C C76C 34.0(2) . . ?
C77C Sc3C C79C 61.8(3) . . ?
C77C Sc3C C80C 56.9(3) . . ?
C78C Sc3C C59C 62.1(3) . . ?
C78C Sc3C C60C 68.1(3) . . ?
C78C Sc3C C61C 58.6(3) . . ?
C78C Sc3C C62C 35.3(3) . . ?
C78C Sc3C C63C 57.5(3) . . ?
C78C Sc3C C65C 60.3(3) . . ?
C78C Sc3C C76C 58.0(3) . . ?
C78C Sc3C C77C 38.2(3) . . ?
C78C Sc3C C79C 37.4(3) . . ?
C78C Sc3C C80C 57.7(3) . . ?
C79C Sc3C C59C 92.5(3) . . ?
C79C Sc3C C60C 105.3(3) . . ?
C79C Sc3C C61C 93.1(3) . . ?
C79C Sc3C C62C 63.6(3) . . ?
C79C Sc3C C63C 65.1(3) . . ?
C79C Sc3C C65C 30.6(3) . . ?
C79C Sc3C C76C 56.6(3) . . ?
C79C Sc3C C80C 33.9(3) . . ?
C80C Sc3C C59C 85.2(3) . . ?
C80C Sc3C C60C 110.7(3) . . ?
C80C Sc3C C61C 115.3(3) . . ?
C80C Sc3C C63C 99.0(3) . . ?
C80C Sc3C C65C 55.4(3) . . ?
N1C Sc3C C59C 119.0(3) . . ?
N1C Sc3C C60C 110.0(2) . . ?
N1C Sc3C C61C 117.0(2) . . ?
N1C Sc3C C62C 139.2(3) . . ?
N1C Sc3C C63C 117.5(2) . . ?
N1C Sc3C C65C 119.5(2) . . ?
N1C Sc3C C76C 127.4(3) . . ?
N1C Sc3C C77C 145.0(3) . . ?
N1C Sc3C C78C 174.5(3) . . ?
N1C Sc3C C79C 144.7(2) . . ?
N1C Sc3C C80C 127.2(2) . . ?
C5C Sc4C C9C 96.8(4) . . ?
C5C Sc4C C20C 31.1(2) . . ?
C5C Sc4C Sc5C 77.3(3) . . ?
C6C Sc4C C5C 30.7(3) . . ?
C6C Sc4C C8C 62.8(4) . . ?
C6C Sc4C C9C 66.6(3) . . ?
C6C Sc4C C20C 56.7(3) . . ?
C6C Sc4C C21C 70.1(4) . . ?
C6C Sc4C C23C 96.7(4) . . ?
C6C Sc4C C24C 91.3(4) . . ?
C6C Sc4C Sc5C 94.6(4) . . ?
C7C Sc4C C5C 58.8(4) . . ?
C7C Sc4C C6C 35.4(3) . . ?
C7C Sc4C C8C 34.2(3) . . ?
C7C Sc4C C9C 55.6(4) . . ?
C7C Sc4C C20C 69.9(4) . . ?
C7C Sc4C C21C 63.9(4) . . ?
C7C Sc4C C22C 43.1(4) . . ?
C7C Sc4C C23C 63.0(4) . . ?
C7C Sc4C C24C 56.9(4) . . ?
C7C Sc4C Sc5C 129.9(5) . . ?
C8C Sc4C C5C 91.4(4) . . ?
C8C Sc4C C9C 31.8(3) . . ?
C8C Sc4C C20C 103.4(4) . . ?
C8C Sc4C C21C 90.0(4) . . ?
C8C Sc4C C23C 55.5(3) . . ?
C8C Sc4C C24C 31.9(3) . . ?
C8C Sc4C Sc5C 142.3(5) . . ?
C9C Sc4C Sc5C 113.1(4) . . ?
C20C Sc4C C9C 121.7(4) . . ?
C20C Sc4C Sc5C 85.2(3) . . ?
C21C Sc4C C5C 55.7(3) . . ?
C21C Sc4C C9C 118.9(5) . . ?
C21C Sc4C C20C 29.6(3) . . ?
C21C Sc4C C24C 86.5(4) . . ?
C21C Sc4C Sc5C 111.3(4) . . ?
C22C Sc4C C5C 70.0(4) . . ?
C22C Sc4C C6C 67.1(4) . . ?
C22C Sc4C C8C 60.4(4) . . ?
C22C Sc4C C9C 91.5(4) . . ?
C22C Sc4C C20C 55.9(4) . . ?
C22C Sc4C C21C 31.2(3) . . ?
C22C Sc4C C23C 36.5(3) . . ?
C22C Sc4C C24C 56.4(4) . . ?
C22C Sc4C Sc5C 141.1(5) . . ?
C23C Sc4C C5C 106.3(4) . . ?
C23C Sc4C C9C 84.0(4) . . ?
C23C Sc4C C20C 89.5(4) . . ?
C23C Sc4C C21C 60.5(4) . . ?
C23C Sc4C C24C 30.9(3) . . ?
C23C Sc4C Sc5C 162.3(5) . . ?
C24C Sc4C C5C 114.7(4) . . ?
C24C Sc4C C9C 54.5(3) . . ?
C24C Sc4C C20C 111.9(4) . . ?
C24C Sc4C Sc5C 162.2(5) . . ?
N1C Sc4C C5C 113.7(5) . . ?
N1C Sc4C C6C 131.3(6) . . ?
N1C Sc4C C7C 164.2(7) . . ?
N1C Sc4C C8C 143.7(5) . . ?
N1C Sc4C C9C 115.4(5) . . ?
N1C Sc4C C20C 111.5(4) . . ?
N1C Sc4C C21C 125.4(5) . . ?
N1C Sc4C C22C 151.2(6) . . ?
N1C Sc4C C23C 131.9(6) . . ?
N1C Sc4C C24C 131.3(5) . . ?
N1C Sc4C Sc5C 37.6(3) . . ?
C3C Sc5C C36C 127.4(4) . . ?
C3C Sc5C Sc4C 78.7(3) . . ?
C3C Sc5C Sc6C 140.7(4) . . ?
C14C Sc5C C3C 59.7(4) . . ?
C14C Sc5C C17C 95.2(4) . . ?
C14C Sc5C C36C 93.2(4) . . ?
C14C Sc5C Sc4C 123.3(4) . . ?
C14C Sc5C Sc6C 130.6(4) . . ?
C15C Sc5C C3C 33.2(3) . . ?
C15C Sc5C C14C 34.9(3) . . ?
C15C Sc5C C17C 65.7(4) . . ?
C15C Sc5C C34C 62.1(4) . . ?
C15C Sc5C C35C 66.4(4) . . ?
C15C Sc5C C36C 98.9(4) . . ?
C15C Sc5C Sc4C 111.6(5) . . ?
C15C Sc5C Sc6C 162.0(4) . . ?
C16C Sc5C C3C 61.8(4) . . ?
C16C Sc5C C14C 61.9(4) . . ?
C16C Sc5C C15C 39.8(4) . . ?
C16C Sc5C C17C 34.6(3) . . ?
C16C Sc5C C34C 65.4(4) . . ?
C16C Sc5C C35C 41.8(4) . . ?
C16C Sc5C C36C 65.7(4) . . ?
C16C Sc5C Sc4C 129.7(5) . . ?
C16C Sc5C Sc6C 156.1(5) . . ?
C16C Sc5C N1C 159.1(6) . . ?
C17C Sc5C C3C 69.4(4) . . ?
C17C Sc5C C36C 69.5(3) . . ?
C17C Sc5C Sc4C 104.7(4) . . ?
C17C Sc5C Sc6C 132.1(4) . . ?
C34C Sc5C C3C 93.1(4) . . ?
C34C Sc5C C14C 35.5(3) . . ?
C34C Sc5C C17C 97.7(4) . . ?
C34C Sc5C C36C 61.7(3) . . ?
C34C Sc5C Sc4C 151.4(4) . . ?
C34C Sc5C Sc6C 111.8(4) . . ?
C35C Sc5C C3C 98.0(4) . . ?
C35C Sc5C C14C 61.8(4) . . ?
C35C Sc5C C17C 64.5(4) . . ?
C35C Sc5C C34C 38.3(3) . . ?
C35C Sc5C C36C 33.6(3) . . ?
C35C Sc5C Sc4C 169.1(5) . . ?
C35C Sc5C Sc6C 120.5(5) . . ?
C36C Sc5C Sc4C 143.5(4) . . ?
C36C Sc5C Sc6C 91.7(4) . . ?
Sc4C Sc5C Sc6C 64.8(3) . . ?
N1C Sc5C C3C 114.1(4) . . ?
N1C Sc5C C14C 136.0(4) . . ?
N1C Sc5C C15C 145.2(5) . . ?
N1C Sc5C C17C 124.8(5) . . ?
N1C Sc5C C34C 134.9(5) . . ?
N1C Sc5C C35C 147.8(6) . . ?
N1C Sc5C C36C 115.9(5) . . ?
N1C Sc5C Sc4C 36.6(3) . . ?
N1C Sc5C Sc6C 28.2(3) . . ?
C68C Sc6C C70C 60.1(3) . . ?
C68C Sc6C C72C 90.4(4) . . ?
C68C Sc6C C76C 59.6(4) . . ?
C68C Sc6C C80C 32.7(3) . . ?
C68C Sc6C Sc4C 118.0(5) . . ?
C68C Sc6C Sc5C 162.5(5) . . ?
C69C Sc6C C68C 35.5(3) . . ?
C69C Sc6C C70C 32.9(3) . . ?
C69C Sc6C C72C 55.9(4) . . ?
C69C Sc6C C74C 64.0(4) . . ?
C69C Sc6C C76C 73.1(4) . . ?
C69C Sc6C C80C 61.3(4) . . ?
C69C Sc6C Sc4C 133.7(5) . . ?
C69C Sc6C Sc5C 162.1(5) . . ?
C70C Sc6C C72C 50.8(3) . . ?
C70C Sc6C Sc4C 108.6(4) . . ?
C70C Sc6C Sc5C 134.4(4) . . ?
C72C Sc6C Sc4C 131.7(4) . . ?
C72C Sc6C Sc5C 106.7(4) . . ?
C73C Sc6C C68C 64.0(4) . . ?
C73C Sc6C C69C 36.6(4) . . ?
C73C Sc6C C70C 54.0(3) . . ?
C73C Sc6C C72C 32.1(3) . . ?
C73C Sc6C C74C 36.3(3) . . ?
C73C Sc6C C76C 63.1(4) . . ?
C73C Sc6C C80C 73.4(4) . . ?
C73C Sc6C Sc4C 160.4(5) . . ?
C73C Sc6C Sc5C 130.6(5) . . ?
C74C Sc6C C68C 72.6(4) . . ?
C74C Sc6C C70C 89.6(4) . . ?
C74C Sc6C C72C 58.8(4) . . ?
C74C Sc6C C76C 34.0(3) . . ?
C74C Sc6C C80C 60.3(4) . . ?
C74C Sc6C Sc4C 161.6(4) . . ?
C74C Sc6C Sc5C 112.8(4) . . ?
C76C Sc6C C70C 105.7(4) . . ?
C76C Sc6C C72C 91.6(4) . . ?
C76C Sc6C C80C 32.9(3) . . ?
C76C Sc6C Sc4C 136.0(4) . . ?
C76C Sc6C Sc5C 114.9(4) . . ?
C80C Sc6C C70C 91.4(4) . . ?
C80C Sc6C C72C 105.4(4) . . ?
C80C Sc6C Sc4C 119.7(4) . . ?
C80C Sc6C Sc5C 134.2(4) . . ?
Sc5C Sc6C Sc4C 52.4(3) . . ?
N1C Sc6C C68C 140.7(6) . . ?
N1C Sc6C C69C 155.1(6) . . ?
N1C Sc6C C70C 123.9(5) . . ?
N1C Sc6C C72C 123.3(5) . . ?
N1C Sc6C C73C 154.1(6) . . ?
N1C Sc6C C74C 139.8(5) . . ?
N1C Sc6C C76C 129.9(5) . . ?
N1C Sc6C C80C 130.7(5) . . ?
N1C Sc6C Sc4C 24.4(3) . . ?
N1C Sc6C Sc5C 28.1(3) . . ?
Sc2C N1C Sc1C 116.5(3) . . ?
Sc2C N1C Sc3C 123.5(2) . . ?
Sc3C N1C Sc1C 119.8(3) . . ?
Sc4C N1C Sc5C 105.8(5) . . ?
Sc4C N1C Sc6C 130.5(5) . . ?
Sc5C N1C Sc6C 123.7(5) . . ?
C2F C1F C5F 108.1(5) . . ?
C2F C1F C9F 119.0(6) . . ?
C5F C1F C9F 131.0(6) . . ?
C1F C2F C3F 108.1(5) . . ?
C1F C2F C12F 130.4(6) . . ?
C3F C2F C12F 119.2(6) . . ?
C2F C3F C15F 129.2(6) . . ?
C4F C3F C2F 107.7(5) . . ?
C4F C3F C15F 121.4(6) . . ?
C3F C4F C18F 127.9(7) . . ?
C5F C4F C3F 108.1(5) . . ?
C5F C4F C18F 118.8(7) . . ?
C1F C5F C6F 120.4(6) . . ?
C4F C5F C1F 107.8(5) . . ?
C4F C5F C6F 130.6(6) . . ?
C5F C6F C7F 112.1(7) . . ?
C20F C6F C5F 106.1(8) . . ?
C20F C6F C7F 139.8(10) . . ?
C8F C7F C6F 122.0(11) . . ?
C7F C8F C9F 129.2(12) . . ?
C1F C9F C8F 104.9(8) . . ?
C1F C9F C10F 110.6(8) . . ?
C8F C9F C10F 143.4(11) . . ?
C11F C10F C9F 128.5(11) . . ?
C10F C11F C12F 125.5(10) . . ?
C2F C12F C11F 105.5(7) . . ?
C2F C12F C13F 115.2(8) . . ?
C13F C12F C11F 138.1(9) . . ?
C14F C13F C12F 122.6(10) . . ?
C13F C14F C15F 124.3(11) . . ?
C3F C15F C14F 109.3(8) . . ?
C3F C15F C16F 112.8(8) . . ?
C14F C15F C16F 136.2(10) . . ?
C17F C16F C15F 121.3(12) . . ?
C18F C17F C16F 125.1(11) . . ?
C4F C18F C17F 109.3(8) . . ?
C4F C18F C19F 115.2(9) . . ?
C19F C18F C17F 135.4(10) . . ?
C20F C19F C18F 122.3(12) . . ?
C19F C20F C6F 126.4(12) . . ?
C3S C2S C1S 120.1(8) . . ?
C3S C2S C7S 119.7(9) . . ?
C7S C2S C1S 120.2(8) . . ?
C2S C3S C4S 119.3(10) . . ?
C5S C4S C3S 122.6(10) . . ?
C4S C5S C6S 120.4(10) . . ?
C5S C6S C7S 118.3(9) . . ?
C2S C7S C6S 119.6(8) . . ?
C10S C9S C8S 118.6(6) . . ?
C10S C9S C14S 120.9(6) . . ?
C14S C9S C8S 120.4(6) . . ?
C9S C10S C11S 119.7(6) . . ?
C12S C11S C10S 119.2(7) . . ?
C11S C12S C13S 121.6(7) . . ?
C12S C13S C14S 119.7(6) . . ?
C9S C14S C13S 118.7(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
