# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_qf8_a_sq_sq_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 2160708'
loop_
_audit_author_name
_audit_author_address
'Brice Kauffmann'
;CNRS
France
;
_audit_update_record             
;
2022-04-12 deposited with the CCDC.	2022-04-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_SHFSU01_qf8_a_sq_sq_sq_sq   
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: This is due to disorder in the structure
;
_vrf_THETM01_qf8_a_sq_sq_sq_sq   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal was poorly diffracting at higher Bragg angles.
;
_vrf_PLAT080_qf8_a_sq_sq_sq_sq   
;
PROBLEM: Maximum Shift/Error ............................       1.10 Why ?
RESPONSE: This is due to disorder in the structure
;
_vrf_PLAT241_qf8_a_sq_sq_sq_sq   
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C13 Check
RESPONSE: This is due to disorder in the structure
;
_vrf_RINTA01_qf8_a_sq_sq_sq_sq   
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: large structure with high solvent content and disorder
;
_vrf_PLAT020_qf8_a_sq_sq_sq_sq   
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.196 Report
RESPONSE: large structure with high solvent content and disorder
;
_vrf_PLAT084_qf8_a_sq_sq_sq_sq   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.44 Report
RESPONSE: large structure with high solvent content and disorder
;
_vrf_PLAT201_qf8_a_sq_sq_sq_sq   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          1 Report
RESPONSE: This is due to disorder in the structure
;
_vrf_PLAT241_qf8_a_sq_sq_sq_sq_2 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        O65 Check
RESPONSE: This is due to disorder in the structure
;
_vrf_PLAT242_qf8_a_sq_sq_sq_sq   
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C8 Check
RESPONSE: This is due to disorder in the structure
;
_vrf_PLAT260_qf8_a_sq_sq_sq_sq   
;
PROBLEM: Large Average Ueq of Residue Including       Cl2      0.349 Check
RESPONSE: This is due to disorder in the structure
;
_vrf_PLAT340_qf8_a_sq_sq_sq_sq   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02403 Ang.
RESPONSE: This is due to disorder in the structure
;
_vrf_PLAT369_qf8_a_sq_sq_sq_sq   
;
PROBLEM: Long   C(sp2)-C(sp2) Bond  C02F     - C3_8     .       1.60 Ang.
RESPONSE: This is due to disorder in the structure
;
_vrf_PLAT410_qf8_a_sq_sq_sq_sq   
;
PROBLEM: Short Intra H...H Contact  H04E     ..H_2      .       1.88 Ang.
RESPONSE: This is due to disorder in the structure
;
_vrf_PLAT934_qf8_a_sq_sq_sq_sq   
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          2 Check
RESPONSE: This is due to disorder in the structure
;
# Added during the CSD deposition process: Tuesday 12 April 2022 05:51 PM
# end Validation Reply Form

_audit_creation_date             2022-04-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
b.kauffmann@iecb.u-bordeaux.fr
_chemical_name_common            ?
_chemical_name_systematic        qf8
_chemical_formula_moiety         
'C108 H93 F8 N16 O16, C100 H77 F8 N16 O16, 3(C6 H5 Cl), C6 H5 Cl0.5'
_chemical_formula_sum            'C232 H190 Cl3.50 F16 N32 O32'
_chemical_formula_weight         4366.22
_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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   36.4661(5)
_cell_length_b                   42.5825(5)
_cell_length_c                   20.4587(3)
_cell_angle_alpha                90.0
_cell_angle_beta                 99.8128(14)
_cell_angle_gamma                90.0
_cell_volume                     31303.9(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18040
_cell_measurement_temperature    130
_cell_measurement_theta_max      32.7250
_cell_measurement_theta_min      2.0630
_cell_oxdiff_angle_alpha         90.028(2)
_cell_oxdiff_angle_beta          99.833(2)
_cell_oxdiff_angle_gamma         89.9498(18)
_cell_oxdiff_length_a            36.4566(9)
_cell_oxdiff_length_b            42.5742(9)
_cell_oxdiff_length_c            20.4693(6)
_cell_oxdiff_measurement_reflns_used 18039
_cell_oxdiff_volume              31304(1)
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  1.728
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    0.926
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             9062
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1958
_diffrn_reflns_av_unetI/netI     0.0964
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            126576
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        44.294
_diffrn_reflns_theta_max         44.294
_diffrn_reflns_theta_min         2.075
_diffrn_ambient_temperature      130
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  41.00   1.00    5.00    --    5.00  18.00   0.00   50
  2  ω    -81.00 -26.00   1.00    5.00    --    5.00  18.00   0.00   55
  3  ω     61.00  86.00   1.00    5.00    --    5.00  18.00   0.00   25
  4  ω   -136.00 -44.00   1.00   60.00    --  -51.60  53.00  43.48   92
  5  ω    -67.00 -41.00   1.00   60.00    --  -51.60  55.00 114.35   26
  6  ω   -141.00 -53.00   1.00   60.00    --  -51.60  54.00-114.44   88
  7  ω    -59.00 -17.00   1.00   60.00    --  -51.60  46.00  30.00   42
  8  ω   -124.00 -96.00   1.00   60.00    --  -51.60  46.00  30.00   28
  9  ω   -123.00 -97.00   1.00   60.00    --  -51.60  30.00 123.81   26
 10  ω   -119.00 -93.00   1.00   60.00    --  -51.60  55.00 114.35   26
 11  ω   -133.00 -11.00   1.00   60.00    --  -51.60  49.00 -18.33  122
 12  ω   -141.00 -38.00   1.00   60.00    --  -51.60   9.00 150.00  103
 13  ω    -86.00 -45.00   1.00   60.00    --  -51.60  55.00 175.41   41
 14  ω    -19.00   7.00   1.00   60.00    --  -51.60  55.00 175.41   26
 15  ω    -32.00   6.00   1.00   60.00    --  -51.60  52.00 102.13   38
 16  ω    -15.00  38.00   1.00   60.00    --  -51.60  54.00-114.44   53
 17  ω    -77.00 -51.00   1.00   60.00    --  -51.60  55.00 120.11   26
 18  ω    -30.00  -4.00   1.00   60.00    --  -51.60  55.00 120.11   26
 19  ω    -23.00   3.00   1.00   60.00    --  -51.60  31.00 136.96   26
 20  ω   -121.00 -95.00   1.00   60.00    --  -51.60  18.00 -30.00   26
 21  ω   -114.00 -88.00   1.00   60.00    --  -51.60  55.00  19.24   26
 22  ω   -107.00 -73.00   1.00   60.00    --  -51.60  31.00 136.96   34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku FRX'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0144952000
_diffrn_orient_matrix_UB_12      0.0126904000
_diffrn_orient_matrix_UB_13      0.0613433000
_diffrn_orient_matrix_UB_21      0.0105892000
_diffrn_orient_matrix_UB_22      0.0335948000
_diffrn_orient_matrix_UB_23      -0.0175937000
_diffrn_orient_matrix_UB_31      -0.0389498000
_diffrn_orient_matrix_UB_32      0.0044425000
_diffrn_orient_matrix_UB_33      -0.0419753000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10653
_reflns_number_total             23865
_reflns_odcompleteness_completeness 96.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     44.45
_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 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.415
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2828
_refine_ls_number_reflns         23865
_refine_ls_number_restraints     22850
_refine_ls_R_factor_all          0.2018
_refine_ls_R_factor_gt           0.1444
_refine_ls_restrained_S_all      1.349
_refine_ls_shift/su_max          1.101
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3926
_refine_ls_wR_factor_ref         0.4387
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1_1-C_1 = C5_1-C6_1
 1.37 with sigma of 0.02
 C1_1-C8A_1 = C_1-C3_1 = N4_1-C4A_1 = C4A_1-C8A_1 = C4A_1-C5_1 = C6_1-C7_1 =
 C8_1-C8A_1
 1.42 with sigma of 0.02
 C3_1-N4_1 = C7_1-C8_1
 1.38 with sigma of 0.02
 C1_2-C_2 = C5_2-C6_2
 1.37 with sigma of 0.02
 C1_2-C8A_2 = C_2-C3_2 = N4_2-C4A_2 = C4A_2-C8A_2 = C4A_2-C5_2 = C6_2-C7_2 =
 C8_2-C8A_2
 1.42 with sigma of 0.02
 C3_2-N4_2 = C7_2-C8_2
 1.38 with sigma of 0.02
 C1_3-C_3 = C5_3-C6_3
 1.37 with sigma of 0.02
 C1_3-C8A_3 = C_3-C3_3 = N4_3-C4A_3 = C4A_3-C8A_3 = C4A_3-C5_3 = C6_3-C7_3 =
 C8_3-C8A_3
 1.42 with sigma of 0.02
 C3_3-N4_3 = C7_3-C8_3
 1.38 with sigma of 0.02
 C1_4-C_4 = C5_4-C6_4
 1.37 with sigma of 0.02
 C1_4-C8A_4 = C_4-C3_4 = N4_4-C4A_4 = C4A_4-C8A_4 = C4A_4-C5_4 = C6_4-C7_4 =
 C8_4-C8A_4
 1.42 with sigma of 0.02
 C3_4-N4_4 = C7_4-C8_4
 1.38 with sigma of 0.02
 C1_5-C_5 = C5_5-C6_5
 1.37 with sigma of 0.02
 C1_5-C8A_5 = C_5-C3_5 = N4_5-C4A_5 = C4A_5-C8A_5 = C4A_5-C5_5 = C6_5-C7_5 =
 C8_5-C8A_5
 1.42 with sigma of 0.02
 C3_5-N4_5 = C7_5-C8_5
 1.38 with sigma of 0.02
 C1_6-C_6 = C5_6-C6_6
 1.37 with sigma of 0.02
 C1_6-C8A_6 = C_6-C3_6 = N4_6-C4A_6 = C4A_6-C8A_6 = C4A_6-C5_6 = C6_6-C7_6 =
 C8_6-C8A_6
 1.42 with sigma of 0.02
 C3_6-N4_6 = C7_6-C8_6
 1.38 with sigma of 0.02
 C1_7-C_7 = C5_7-C6_7
 1.37 with sigma of 0.02
 C1_7-C8A_7 = C_7-C3_7 = N4_7-C4A_7 = C4A_7-C8A_7 = C4A_7-C5_7 = C6_7-C7_7 =
 C8_7-C8A_7
 1.42 with sigma of 0.02
 C3_7-N4_7 = C7_7-C8_7
 1.38 with sigma of 0.02
 C1_8-C_8 = C5_8-C6_8
 1.37 with sigma of 0.02
 C1_8-C8A_8 = C_8-C3_8 = N4_8-C4A_8 = C4A_8-C8A_8 = C4A_8-C5_8 = C6_8-C7_8 =
 C8_8-C8A_8
 1.42 with sigma of 0.02
 C3_8-N4_8 = C7_8-C8_8
 1.38 with sigma of 0.02
 C1_9-C_9 = C5_9-C6_9
 1.37 with sigma of 0.02
 C1_9-C8A_9 = C_9-C3_9 = N4_9-C4A_9 = C4A_9-C8A_9 = C4A_9-C5_9 = C6_9-C7_9 =
 C8_9-C8A_9
 1.42 with sigma of 0.02
 C3_9-N4_9 = C7_9-C8_9
 1.38 with sigma of 0.02
 C1_10-C_10 = C5_10-C6_10
 1.37 with sigma of 0.02
 C1_10-C8A_10 = C_10-C3_10 = N4_10-C4A_10 = C4A_10-C8A_10 = C4A_10-C5_10 =
 C6_10-C7_10 = C8_10-C8A_10
 1.42 with sigma of 0.02
 C3_10-N4_10 = C7_10-C8_10
 1.38 with sigma of 0.02
 C1_11-C_11 = C5_11-C6_11
 1.37 with sigma of 0.02
 C1_11-C8A_11 = C_11-C3_11 = N4_11-C4A_11 = C4A_11-C8A_11 = C4A_11-C5_11 =
 C6_11-C7_11 = C8_11-C8A_11
 1.42 with sigma of 0.02
 C3_11-N4_11 = C7_11-C8_11
 1.38 with sigma of 0.02
 C1_12-C_12 = C5_12-C6_12
 1.37 with sigma of 0.02
 C1_12-C8A_12 = C_12-C3_12 = N4_12-C4A_12 = C4A_12-C8A_12 = C4A_12-C5_12 =
 C6_12-C7_12 = C8_12-C8A_12
 1.42 with sigma of 0.02
 C3_12-N4_12 = C7_12-C8_12
 1.38 with sigma of 0.02
 C1_13-C_13 = C5_13-C6_13
 1.37 with sigma of 0.02
 C1_13-C8A_13 = C_13-C3_13 = N4_13-C4A_13 = C4A_13-C8A_13 = C4A_13-C5_13 =
 C6_13-C7_13 = C8_13-C8A_13
 1.42 with sigma of 0.02
 C3_13-N4_13 = C7_13-C8_13
 1.38 with sigma of 0.02
 C1_14-C_14 = C5_14-C6_14
 1.37 with sigma of 0.02
 C1_14-C8A_14 = C_14-C3_14 = N4_14-C4A_14 = C4A_14-C8A_14 = C4A_14-C5_14 =
 C6_14-C7_14 = C8_14-C8A_14
 1.42 with sigma of 0.02
 C3_14-N4_14 = C7_14-C8_14
 1.38 with sigma of 0.02
 C1_15-C_15 = C5_15-C6_15
 1.37 with sigma of 0.02
 C3_15-N4_15 = C7_15-C8_15
 1.38 with sigma of 0.02
 C1_15-C8A_15 = C_15-C3_15 = N4_15-C4A_15 = C4A_15-C8A_15 = C4A_15-C5_15 =
 C6_15-C7_15 = C8_15-C8A_15
 1.42 with sigma of 0.02
 C1_18-C2_18 = C4_18-C5_18 = C5_18-C6_18
 1.37 with sigma of 0.02
 C1_16-C_16 = C5_16-C6_16
 1.37 with sigma of 0.02
 C1_17-C6_17
 1.38 with sigma of 0.02
 C3_16-N4_16 = C7_16-C8_16
 1.38 with sigma of 0.02
 C2_18-C3_18 = C3_18-C4_18
 1.36 with sigma of 0.02
 C1_16-C8A_16 = C_16-C3_16 = N4_16-C4A_16 = C4A_16-C8A_16 = C4A_16-C5_16 =
 C6_16-C7_16 = C8_16-C8A_16
 1.42 with sigma of 0.02
 C1_17-C2_17 = C4_17-C5_17 = C5_17-C6_17
 1.37 with sigma of 0.02
 C2_17-C3_17 = C3_17-C4_17
 1.36 with sigma of 0.02
 C1_18-C6_18
 1.38 with sigma of 0.02
 C1_19-C6_19
 1.38 with sigma of 0.02
 C2_19-C3_19 = C3_19-C4_19
 1.36 with sigma of 0.02
 C1_19-C2_19 = C4_19-C5_19 = C5_19-C6_19
 1.37 with sigma of 0.02
 C1_20-C2_20 = C4_20-C5_20 = C5_20-C6_20
 1.37 with sigma of 0.02
 C2_20-C3_20 = C3_20-C4_20
 1.36 with sigma of 0.02
 C1_20-C6_20
 1.38 with sigma of 0.02
 N03S-C37
 1.45 with sigma of 0.02
 O04U-C37
 1.25 with sigma of 0.02
 F5-C5_16
 1.5 with sigma of 0.02
 N060-C05W = N060-C6_16
 1.45 with sigma of 0.02
 F5-C6_16
 2.5 with sigma of 0.02
 C3_16-C13 = N053-C13 = N053-C6_15
 1.45 with sigma of 0.02
 C07E-C06T = C07O-C07E
 1.54 with sigma of 0.02
 C07V-C07E
 1.54 with sigma of 0.02
 O067-C05W
 1.25 with sigma of 0.02
 O141-C13
 1.25 with sigma of 0.02
 N053-C13 = N053-C6_15 = C3_16-C13
 1.45 with sigma of 0.02
 C3_14-C05W = N060-C05W = N060-C6_16
 1.45 with sigma of 0.02
 O013-C04T
 1.45 with sigma of 0.02
 C8-C080 = C8-C44 = C8-C070
 1.54 with sigma of 0.02
 C06P-C04T = C06U-C06P = C07B-C06P
 1.54 with sigma of 0.02
 C36-C06G
 1.54 with sigma of 0.02
 C072-C05Z = C24-C072 = C81-C072
 1.54 with sigma of 0.02
 C07A-C06G = C06G-C05L
 1.54 with sigma of 0.02
 C60-C168 = C168-C07G
 1.54 with sigma of 0.02
 C090-C06W = C087-C06W = C06W-C064
 1.54 with sigma of 0.02
 C07A-C06G = C36-C06G = C06G-C05L
 1.54 with sigma of 0.02
 O010-C01K
 1.25 with sigma of 0.02
 C2-C168 = C60-C168 = C168-C07G
 1.54 with sigma of 0.02
 Cl2-C6_20
 1.77 with sigma of 0.02
 Cl2-C5_20
 2.8 with sigma of 0.02
 O05R-C05S
 1.25 with sigma of 0.02
 O32-C1_16
 1.45 with sigma of 0.02
 C1_9-C3_9 = C_9-N4_9 = C5_9-C7_9 = C6_9-C8_9
 2.42 with sigma of 0.04
 C1_5-C3_5 = C_5-N4_5 = C5_5-C7_5 = C6_5-C8_5
 2.42 with sigma of 0.04
 C1_7-C3_7 = C_7-N4_7 = C5_7-C7_7 = C6_7-C8_7
 2.42 with sigma of 0.04
 C1_11-C3_11 = C_11-N4_11 = C5_11-C7_11 = C6_11-C8_11
 2.42 with sigma of 0.04
 C1_13-C3_13 = C_13-N4_13 = C5_13-C7_13 = C6_13-C8_13
 2.42 with sigma of 0.04
 C1_6-C3_6 = C_6-N4_6 = C5_6-C7_6 = C6_6-C8_6
 2.42 with sigma of 0.04
 C1_8-C3_8 = C_8-N4_8 = C5_8-C7_8 = C6_8-C8_8
 2.42 with sigma of 0.04
 C1_10-C3_10 = C_10-N4_10 = C5_10-C7_10 = C6_10-C8_10
 2.42 with sigma of 0.04
 C1_12-C3_12 = C_12-N4_12 = C5_12-C7_12 = C6_12-C8_12
 2.42 with sigma of 0.04
 C1_14-C3_14 = C_14-N4_14 = C5_14-C7_14 = C6_14-C8_14
 2.42 with sigma of 0.04
 C1_5-C8_5 = N4_5-C5_5
 2.48 with sigma of 0.04
 C1_6-C8_6 = N4_6-C5_6
 2.48 with sigma of 0.04
 C1_7-C8_7 = N4_7-C5_7
 2.48 with sigma of 0.04
 C1_8-C8_8 = N4_8-C5_8
 2.48 with sigma of 0.04
 C1_9-C8_9 = N4_9-C5_9
 2.48 with sigma of 0.04
 C1_10-C8_10 = N4_10-C5_10
 2.48 with sigma of 0.04
 C1_11-C8_11 = N4_11-C5_11
 2.48 with sigma of 0.04
 C1_12-C8_12 = N4_12-C5_12
 2.48 with sigma of 0.04
 C1_13-C8_13 = N4_13-C5_13
 2.48 with sigma of 0.04
 C1_14-C8_14 = N4_14-C5_14
 2.48 with sigma of 0.04
 C1_5-C4A_5 = N4_5-C8A_5 = C4A_5-C8_5
 2.45 with sigma of 0.04
 C3_5-C4A_5 = C4A_5-C6_5 = C7_5-C8A_5
 2.43 with sigma of 0.04
 C1_6-C4A_6 = N4_6-C8A_6 = C4A_6-C8_6
 2.45 with sigma of 0.04
 C3_6-C4A_6 = C4A_6-C6_6 = C7_6-C8A_6
 2.43 with sigma of 0.04
 C1_7-C4A_7 = N4_7-C8A_7 = C4A_7-C8_7
 2.45 with sigma of 0.04
 C3_7-C4A_7 = C4A_7-C6_7 = C7_7-C8A_7
 2.43 with sigma of 0.04
 C1_8-C4A_8 = N4_8-C8A_8 = C4A_8-C8_8
 2.45 with sigma of 0.04
 C3_8-C4A_8 = C4A_8-C6_8 = C7_8-C8A_8
 2.43 with sigma of 0.04
 C1_9-C4A_9 = N4_9-C8A_9 = C4A_9-C8_9
 2.45 with sigma of 0.04
 C3_9-C4A_9 = C4A_9-C6_9 = C7_9-C8A_9
 2.43 with sigma of 0.04
 C1_10-C4A_10 = N4_10-C8A_10 = C4A_10-C8_10
 2.45 with sigma of 0.04
 C3_10-C4A_10 = C4A_10-C6_10 = C7_10-C8A_10
 2.43 with sigma of 0.04
 C1_11-C4A_11 = N4_11-C8A_11 = C4A_11-C8_11
 2.45 with sigma of 0.04
 C3_11-C4A_11 = C4A_11-C6_11 = C7_11-C8A_11
 2.43 with sigma of 0.04
 C1_12-C4A_12 = N4_12-C8A_12 = C4A_12-C8_12
 2.45 with sigma of 0.04
 C3_12-C4A_12 = C4A_12-C6_12 = C7_12-C8A_12
 2.43 with sigma of 0.04
 C1_13-C4A_13 = N4_13-C8A_13 = C4A_13-C8_13
 2.45 with sigma of 0.04
 C3_13-C4A_13 = C4A_13-C6_13 = C7_13-C8A_13
 2.43 with sigma of 0.04
 C1_14-C4A_14 = N4_14-C8A_14 = C4A_14-C8_14
 2.45 with sigma of 0.04
 C3_14-C4A_14 = C4A_14-C6_14 = C7_14-C8A_14
 2.43 with sigma of 0.04
 C1_1-C3_1 = C_1-N4_1 = C5_1-C7_1 = C6_1-C8_1
 2.42 with sigma of 0.04
 C1_1-C4A_1 = N4_1-C8A_1 = C4A_1-C8_1
 2.45 with sigma of 0.04
 C1_1-C8_1 = N4_1-C5_1
 2.48 with sigma of 0.04
 C3_1-C4A_1 = C4A_1-C6_1 = C7_1-C8A_1
 2.43 with sigma of 0.04
 C1_2-C3_2 = C_2-N4_2 = C5_2-C7_2 = C6_2-C8_2
 2.42 with sigma of 0.04
 C1_2-C4A_2 = N4_2-C8A_2 = C4A_2-C8_2
 2.45 with sigma of 0.04
 C1_2-C8_2 = N4_2-C5_2
 2.48 with sigma of 0.04
 C3_2-C4A_2 = C4A_2-C6_2 = C7_2-C8A_2
 2.43 with sigma of 0.04
 C1_3-C3_3 = C_3-N4_3 = C5_3-C7_3 = C6_3-C8_3
 2.42 with sigma of 0.04
 C1_3-C4A_3 = N4_3-C8A_3 = C4A_3-C8_3
 2.45 with sigma of 0.04
 C1_3-C8_3 = N4_3-C5_3
 2.48 with sigma of 0.04
 C3_3-C4A_3 = C4A_3-C6_3 = C7_3-C8A_3
 2.43 with sigma of 0.04
 C1_4-C3_4 = C_4-N4_4 = C5_4-C7_4 = C6_4-C8_4
 2.42 with sigma of 0.04
 C1_4-C4A_4 = N4_4-C8A_4 = C4A_4-C8_4
 2.45 with sigma of 0.04
 C1_4-C8_4 = N4_4-C5_4
 2.48 with sigma of 0.04
 C3_4-C4A_4 = C4A_4-C6_4 = C7_4-C8A_4
 2.43 with sigma of 0.04
 C1_15-C8_15 = N4_15-C5_15
 2.48 with sigma of 0.04
 C1_15-C4A_15 = N4_15-C8A_15 = C4A_15-C8_15
 2.45 with sigma of 0.04
 C3_15-C4A_15 = C4A_15-C6_15 = C7_15-C8A_15
 2.43 with sigma of 0.04
 C1_15-C3_15 = C_15-N4_15 = C5_15-C7_15 = C6_15-C8_15
 2.42 with sigma of 0.04
 C1_16-C8_16 = N4_16-C5_16
 2.48 with sigma of 0.04
 C1_16-C4A_16 = N4_16-C8A_16 = C4A_16-C8_16
 2.45 with sigma of 0.04
 C3_16-C4A_16 = C4A_16-C6_16 = C7_16-C8A_16
 2.43 with sigma of 0.04
 C1_17-C3_17 = C3_17-C5_17 = C4_17-C6_17
 2.37 with sigma of 0.04
 C1_17-C5_17
 2.38 with sigma of 0.04
 C1_18-C3_18 = C3_18-C5_18 = C4_18-C6_18
 2.37 with sigma of 0.04
 C2_18-C4_18
 2.36 with sigma of 0.04
 C2_17-C4_17
 2.36 with sigma of 0.04
 C1_18-C5_18
 2.38 with sigma of 0.04
 C1_16-C3_16 = C_16-N4_16 = C5_16-C7_16 = C6_16-C8_16
 2.42 with sigma of 0.04
 C1_19-C3_19 = C3_19-C5_19 = C4_19-C6_19
 2.37 with sigma of 0.04
 C1_19-C5_19
 2.38 with sigma of 0.04
 C2_19-C4_19
 2.36 with sigma of 0.04
 C1_20-C5_20
 2.38 with sigma of 0.04
 C1_20-C3_20 = C3_20-C5_20 = C4_20-C6_20
 2.37 with sigma of 0.04
 C2_20-C4_20
 2.36 with sigma of 0.04
 C5_1-C7_1 \\sim C4A_1-C6_1 \\sim C6_1-C8_1 \\sim N4_1-C5_1 \\sim C7_1-C8A_1
\\sim C3_1-C4A_1 ~
 N4_1-C1_1 \\sim C8_1-C1_1 \\sim C3_1-C8A_1
 C5_2-C7_2 \\sim C4A_2-C6_2 \\sim C6_2-C8_2 \\sim N4_2-C5_2 \\sim C7_2-C8A_2
\\sim C3_2-C4A_2 ~
 N4_2-C1_2 \\sim C8_2-C1_2 \\sim C3_2-C8A_2
 C5_3-C7_3 \\sim C4A_3-C6_3 \\sim C6_3-C8_3 \\sim N4_3-C5_3 \\sim C7_3-C8A_3
\\sim C3_3-C4A_3 ~
 N4_3-C1_3 \\sim C8_3-C1_3 \\sim C3_3-C8A_3
 C5_4-C7_4 \\sim C4A_4-C6_4 \\sim C6_4-C8_4 \\sim N4_4-C5_4 \\sim C7_4-C8A_4
\\sim C3_4-C4A_4 ~
 N4_4-C1_4 \\sim C8_4-C1_4 \\sim C3_4-C8A_4
 C5_5-C7_5 \\sim C4A_5-C6_5 \\sim C6_5-C8_5 \\sim N4_5-C5_5 \\sim C7_5-C8A_5
\\sim C3_5-C4A_5 ~
 N4_5-C1_5 \\sim C8_5-C1_5 \\sim C3_5-C8A_5
 C5_6-C7_6 \\sim C4A_6-C6_6 \\sim C6_6-C8_6 \\sim N4_6-C5_6 \\sim C7_6-C8A_6
\\sim C3_6-C4A_6 ~
 N4_6-C1_6 \\sim C8_6-C1_6 \\sim C3_6-C8A_6
 C5_7-C7_7 \\sim C4A_7-C6_7 \\sim C6_7-C8_7 \\sim N4_7-C5_7 \\sim C7_7-C8A_7
\\sim C3_7-C4A_7 ~
 N4_7-C1_7 \\sim C8_7-C1_7 \\sim C3_7-C8A_7
 C5_8-C7_8 \\sim C4A_8-C6_8 \\sim C6_8-C8_8 \\sim N4_8-C5_8 \\sim C7_8-C8A_8
\\sim C3_8-C4A_8 ~
 N4_8-C1_8 \\sim C8_8-C1_8 \\sim C3_8-C8A_8
 C5_9-C7_9 \\sim C4A_9-C6_9 \\sim C6_9-C8_9 \\sim N4_9-C5_9 \\sim C7_9-C8A_9
\\sim C3_9-C4A_9 ~
 N4_9-C1_9 \\sim C8_9-C1_9 \\sim C3_9-C8A_9
 C5_10-C7_10 \\sim C4A_10-C6_10 \\sim C6_10-C8_10 \\sim N4_10-C5_10 \\sim
C7_10-C8A_10 \\sim C3_10-
 C4A_10 \\sim N4_10-C1_10 \\sim C8_10-C1_10 \\sim C3_10-C8A_10
 C5_11-C7_11 \\sim C4A_11-C6_11 \\sim C6_11-C8_11 \\sim N4_11-C5_11 \\sim
C7_11-C8A_11 \\sim C3_11-
 C4A_11 \\sim N4_11-C1_11 \\sim C8_11-C1_11 \\sim C3_11-C8A_11
 C5_12-C7_12 \\sim C4A_12-C6_12 \\sim C6_12-C8_12 \\sim N4_12-C5_12 \\sim
C7_12-C8A_12 \\sim C3_12-
 C4A_12 \\sim N4_12-C1_12 \\sim C8_12-C1_12 \\sim C3_12-C8A_12
 C5_13-C7_13 \\sim C4A_13-C6_13 \\sim C6_13-C8_13 \\sim N4_13-C5_13 \\sim
C7_13-C8A_13 \\sim C3_13-
 C4A_13 \\sim N4_13-C1_13 \\sim C8_13-C1_13 \\sim C3_13-C8A_13
 C5_14-C7_14 \\sim C4A_14-C6_14 \\sim C6_14-C8_14 \\sim N4_14-C5_14 \\sim
C7_14-C8A_14 \\sim C3_14-
 C4A_14 \\sim N4_14-C1_14 \\sim C8_14-C1_14 \\sim C3_14-C8A_14
 C5_15-C7_15 \\sim C4A_15-C6_15 \\sim C6_15-C8_15 \\sim N4_15-C5_15 \\sim
C7_15-C8A_15 \\sim C3_15-
 C4A_15 \\sim N4_15-C1_15 \\sim C8_15-C1_15 \\sim C3_15-C8A_15
 C5_16-C7_16 \\sim C4A_16-C6_16 \\sim C6_16-C8_16 \\sim N4_16-C5_16 \\sim
C7_16-C8A_16 \\sim C3_16-
 C4A_16 \\sim N4_16-C1_16 \\sim C8_16-C1_16 \\sim C3_16-C8A_16
 with sigma of 0.04
 C1_1-C4A_1 \\sim N4_1-C8A_1 \\sim C5_1-C8A_1 \\sim C4A_1-C8_1
 C1_2-C4A_2 \\sim N4_2-C8A_2 \\sim C5_2-C8A_2 \\sim C4A_2-C8_2
 C1_3-C4A_3 \\sim N4_3-C8A_3 \\sim C5_3-C8A_3 \\sim C4A_3-C8_3
 C1_4-C4A_4 \\sim N4_4-C8A_4 \\sim C5_4-C8A_4 \\sim C4A_4-C8_4
 C1_5-C4A_5 \\sim N4_5-C8A_5 \\sim C5_5-C8A_5 \\sim C4A_5-C8_5
 C1_6-C4A_6 \\sim N4_6-C8A_6 \\sim C5_6-C8A_6 \\sim C4A_6-C8_6
 C1_7-C4A_7 \\sim N4_7-C8A_7 \\sim C5_7-C8A_7 \\sim C4A_7-C8_7
 C1_8-C4A_8 \\sim N4_8-C8A_8 \\sim C5_8-C8A_8 \\sim C4A_8-C8_8
 C1_9-C4A_9 \\sim N4_9-C8A_9 \\sim C5_9-C8A_9 \\sim C4A_9-C8_9
 C1_10-C4A_10 \\sim N4_10-C8A_10 \\sim C5_10-C8A_10 \\sim C4A_10-C8_10
 C1_11-C4A_11 \\sim N4_11-C8A_11 \\sim C5_11-C8A_11 \\sim C4A_11-C8_11
 C1_12-C4A_12 \\sim N4_12-C8A_12 \\sim C5_12-C8A_12 \\sim C4A_12-C8_12
 C1_13-C4A_13 \\sim N4_13-C8A_13 \\sim C5_13-C8A_13 \\sim C4A_13-C8_13
 C1_14-C4A_14 \\sim N4_14-C8A_14 \\sim C5_14-C8A_14 \\sim C4A_14-C8_14
 C1_15-C4A_15 \\sim N4_15-C8A_15 \\sim C5_15-C8A_15 \\sim C4A_15-C8_15
 C1_16-C4A_16 \\sim N4_16-C8A_16 \\sim C5_16-C8A_16 \\sim C4A_16-C8_16
 with sigma of 0.04
 C1_1-C3_1 \\sim C3_1-N4_1 \\sim N4_1-C4A_1 \\sim C1_1-C8A_1 \\sim C4A_1-C5_1
\\sim C5_1-C6_1 ~
 C6_1-C7_1 \\sim C8_1-C8A_1 \\sim C7_1-C8_1 \\sim C4A_1-C8A_1
 C1_2-C3_2 \\sim C3_2-N4_2 \\sim N4_2-C4A_2 \\sim C1_2-C8A_2 \\sim C4A_2-C5_2
\\sim C5_2-C6_2 ~
 C6_2-C7_2 \\sim C8_2-C8A_2 \\sim C7_2-C8_2 \\sim C4A_2-C8A_2
 C1_3-C3_3 \\sim C3_3-N4_3 \\sim N4_3-C4A_3 \\sim C1_3-C8A_3 \\sim C4A_3-C5_3
\\sim C5_3-C6_3 ~
 C6_3-C7_3 \\sim C8_3-C8A_3 \\sim C7_3-C8_3 \\sim C4A_3-C8A_3
 C1_4-C3_4 \\sim C3_4-N4_4 \\sim N4_4-C4A_4 \\sim C1_4-C8A_4 \\sim C4A_4-C5_4
\\sim C5_4-C6_4 ~
 C6_4-C7_4 \\sim C8_4-C8A_4 \\sim C7_4-C8_4 \\sim C4A_4-C8A_4
 C1_5-C3_5 \\sim C3_5-N4_5 \\sim N4_5-C4A_5 \\sim C1_5-C8A_5 \\sim C4A_5-C5_5
\\sim C5_5-C6_5 ~
 C6_5-C7_5 \\sim C8_5-C8A_5 \\sim C7_5-C8_5 \\sim C4A_5-C8A_5
 C1_6-C3_6 \\sim C3_6-N4_6 \\sim N4_6-C4A_6 \\sim C1_6-C8A_6 \\sim C4A_6-C5_6
\\sim C5_6-C6_6 ~
 C6_6-C7_6 \\sim C8_6-C8A_6 \\sim C7_6-C8_6 \\sim C4A_6-C8A_6
 C1_7-C3_7 \\sim C3_7-N4_7 \\sim N4_7-C4A_7 \\sim C1_7-C8A_7 \\sim C4A_7-C5_7
\\sim C5_7-C6_7 ~
 C6_7-C7_7 \\sim C8_7-C8A_7 \\sim C7_7-C8_7 \\sim C4A_7-C8A_7
 C1_8-C3_8 \\sim C3_8-N4_8 \\sim N4_8-C4A_8 \\sim C1_8-C8A_8 \\sim C4A_8-C5_8
\\sim C5_8-C6_8 ~
 C6_8-C7_8 \\sim C8_8-C8A_8 \\sim C7_8-C8_8 \\sim C4A_8-C8A_8
 C1_9-C3_9 \\sim C3_9-N4_9 \\sim N4_9-C4A_9 \\sim C1_9-C8A_9 \\sim C4A_9-C5_9
\\sim C5_9-C6_9 ~
 C6_9-C7_9 \\sim C8_9-C8A_9 \\sim C7_9-C8_9 \\sim C4A_9-C8A_9
 C1_10-C3_10 \\sim C3_10-N4_10 \\sim N4_10-C4A_10 \\sim C1_10-C8A_10 \\sim
C4A_10-C5_10 ~
 C5_10-C6_10 \\sim C6_10-C7_10 \\sim C8_10-C8A_10 \\sim C7_10-C8_10 \\sim
C4A_10-C8A_10
 C1_11-C3_11 \\sim C3_11-N4_11 \\sim N4_11-C4A_11 \\sim C1_11-C8A_11 \\sim
C4A_11-C5_11 ~
 C5_11-C6_11 \\sim C6_11-C7_11 \\sim C8_11-C8A_11 \\sim C7_11-C8_11 \\sim
C4A_11-C8A_11
 C1_12-C3_12 \\sim C3_12-N4_12 \\sim N4_12-C4A_12 \\sim C1_12-C8A_12 \\sim
C4A_12-C5_12 ~
 C5_12-C6_12 \\sim C6_12-C7_12 \\sim C8_12-C8A_12 \\sim C7_12-C8_12 \\sim
C4A_12-C8A_12
 C1_13-C3_13 \\sim C3_13-N4_13 \\sim N4_13-C4A_13 \\sim C1_13-C8A_13 \\sim
C4A_13-C5_13 ~
 C5_13-C6_13 \\sim C6_13-C7_13 \\sim C8_13-C8A_13 \\sim C7_13-C8_13 \\sim
C4A_13-C8A_13
 C1_14-C3_14 \\sim C3_14-N4_14 \\sim N4_14-C4A_14 \\sim C1_14-C8A_14 \\sim
C4A_14-C5_14 ~
 C5_14-C6_14 \\sim C6_14-C7_14 \\sim C8_14-C8A_14 \\sim C7_14-C8_14 \\sim
C4A_14-C8A_14
 C1_15-C3_15 \\sim C3_15-N4_15 \\sim N4_15-C4A_15 \\sim C1_15-C8A_15 \\sim
C4A_15-C5_15 ~
 C5_15-C6_15 \\sim C6_15-C7_15 \\sim C8_15-C8A_15 \\sim C7_15-C8_15 \\sim
C4A_15-C8A_15
 C1_16-C3_16 \\sim C3_16-N4_16 \\sim N4_16-C4A_16 \\sim C1_16-C8A_16 \\sim
C4A_16-C5_16 ~
 C5_16-C6_16 \\sim C6_16-C7_16 \\sim C8_16-C8A_16 \\sim C7_16-C8_16 \\sim
C4A_16-C8A_16
 with sigma of 0.02
 C1_17-C2_17 \\sim C2_17-C3_17 \\sim C3_17-C4_17 \\sim C4_17-C5_17 \\sim
C5_17-C6_17 \\sim C6_17-
 C1_17
 C1_18-C2_18 \\sim C2_18-C3_18 \\sim C3_18-C4_18 \\sim C4_18-C5_18 \\sim
C5_18-C6_18 \\sim C6_18-
 C1_18
 C1_19-C2_19 \\sim C2_19-C3_19 \\sim C3_19-C4_19 \\sim C4_19-C5_19 \\sim
C5_19-C6_19 \\sim C6_19-
 C1_19
 C1_20-C2_20 \\sim C2_20-C3_20 \\sim C3_20-C4_20 \\sim C4_20-C5_20 \\sim
C5_20-C6_20 \\sim C6_20-
 C1_20
 with sigma of 0.02
 C1_17-C5_17 \\sim C1_17-C3_17 \\sim C5_17-C3_17 \\sim C4_17-C2_17 \\sim
C4_17-C6_17 \\sim C6_17-
 C2_17
 C1_18-C5_18 \\sim C1_18-C3_18 \\sim C5_18-C3_18 \\sim C4_18-C2_18 \\sim
C4_18-C6_18 \\sim C6_18-
 C2_18
 C1_19-C5_19 \\sim C1_19-C3_19 \\sim C5_19-C3_19 \\sim C4_19-C2_19 \\sim
C4_19-C6_19 \\sim C6_19-
 C2_19
 C1_20-C5_20 \\sim C1_20-C3_20 \\sim C5_20-C3_20 \\sim C4_20-C2_20 \\sim
C4_20-C6_20 \\sim C6_20-
 C2_20
 with sigma of 0.04
3. Restrained planarity
 C1_1, C3_1, N4_1, C4A_1, C5_1, C6_1, C7_1, C8_1, C8A_1
 C1_2, C3_2, N4_2, C4A_2, C5_2, C6_2, C7_2, C8_2, C8A_2
 C1_3, C3_3, N4_3, C4A_3, C5_3, C6_3, C7_3, C8_3, C8A_3
 C1_4, C3_4, N4_4, C4A_4, C5_4, C6_4, C7_4, C8_4, C8A_4
 C1_5, C3_5, N4_5, C4A_5, C5_5, C6_5, C7_5, C8_5, C8A_5
 C1_6, C3_6, N4_6, C4A_6, C5_6, C6_6, C7_6, C8_6, C8A_6
 C1_7, C3_7, N4_7, C4A_7, C5_7, C6_7, C7_7, C8_7, C8A_7
 C1_8, C3_8, N4_8, C4A_8, C5_8, C6_8, C7_8, C8_8, C8A_8
 C1_9, C3_9, N4_9, C4A_9, C5_9, C6_9, C7_9, C8_9, C8A_9
 C1_10, C3_10, N4_10, C4A_10, C5_10, C6_10, C7_10, C8_10, C8A_10
 C1_11, C3_11, N4_11, C4A_11, C5_11, C6_11, C7_11, C8_11, C8A_11
 C1_12, C3_12, N4_12, C4A_12, C5_12, C6_12, C7_12, C8_12, C8A_12
 C1_13, C3_13, N4_13, C4A_13, C5_13, C6_13, C7_13, C8_13, C8A_13
 C1_14, C3_14, N4_14, C4A_14, C5_14, C6_14, C7_14, C8_14, C8A_14
 C1_15, C3_15, N4_15, C4A_15, C5_15, C6_15, C7_15, C8_15, C8A_15
 C1_16, C3_16, N4_16, C4A_16, C5_16, C6_16, C7_16, C8_16, C8A_16
 with sigma of 0.1
 C1_17, C2_17, C3_17, C4_17, C5_17, C6_17
 C1_18, C2_18, C3_18, C4_18, C5_18, C6_18
 C1_19, C2_19, C3_19, C4_19, C5_19, C6_19
 C1_20, C2_20, C3_20, C4_20, C5_20, C6_20
 with sigma of 0.1
 C3_14, C05W, O067, N060
 with sigma of 0.1
 O32, C1_16, C8A_16, C_16
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1A
Uanis(Cl07) = Uanis(C2_19) = Uanis(C1_19) = Uanis(C6_19) = Uanis(C5_19) =
Uanis(C4_19) = Uanis(C3_19)
5. Rigid body (RIGU) restrains
 C1_1, C_1, C3_1, N4_1, C4A_1, C5_1, C6_1, C7_1, C8_1, C8A_1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_9, C_9, C3_9, N4_9, C4A_9, C5_9, C6_9, C7_9, C8_9, C8A_9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_5, C_5, C3_5, N4_5, C4A_5, C5_5, C6_5, C7_5, C8_5, C8A_5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_3, C_3, C3_3, N4_3, C4A_3, C5_3, C6_3, C7_3, C8_3, C8A_3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_7, C_7, C3_7, N4_7, C4A_7, C5_7, C6_7, C7_7, C8_7, C8A_7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_11, C_11, C3_11, N4_11, C4A_11, C5_11, C6_11, C7_11, C8_11, C8A_11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_13, C_13, C3_13, N4_13, C4A_13, C5_13, C6_13, C7_13, C8_13, C8A_13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_2, C_2, C3_2, N4_2, C4A_2, C5_2, C6_2, C7_2, C8_2, C8A_2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_4, C_4, C3_4, N4_4, C4A_4, C5_4, C6_4, C7_4, C8_4, C8A_4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_6, C_6, C3_6, N4_6, C4A_6, C5_6, C6_6, C7_6, C8_6, C8A_6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_8, C_8, C3_8, N4_8, C4A_8, C5_8, C6_8, C7_8, C8_8, C8A_8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_10, C_10, C3_10, N4_10, C4A_10, C5_10, C6_10, C7_10, C8_10, C8A_10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_12, C_12, C3_12, N4_12, C4A_12, C5_12, C6_12, C7_12, C8_12, C8A_12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_14, C_14, C3_14, N4_14, C4A_14, C5_14, C6_14, C7_14, C8_14, C8A_14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_15, C_15, C3_15, N4_15, C4A_15, C5_15, C6_15, C7_15, C8_15, C8A_15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_18, C2_18, C3_18, C4_18, C5_18, C6_18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_17, C2_17, C3_17, C4_17, C5_17, C6_17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_16, C_16, C3_16, N4_16, C4A_16, C5_16, C6_16, C7_16, C8_16, C8A_16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_19, C2_19, C3_19, C4_19, C5_19, C6_19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_20, C2_20, C3_20, C4_20, C5_20, C6_20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2, C60, C168, C07G, O65
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2_19, C1_19, C3_19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C05W, O067, C3_14, N060
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2_19, Cl07, C3_19, C1_19, C6_19, C5_19, C4_19
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
6. Others
 Fixed Sof: Cl2(0.5)
7.a Ternary CH refined with riding coordinates:
 C04M(H04M), C05U(H05U), C06B(H06N), C06G(H06O), C06P(H06P), C06W(H06W),
 C072(H072), C076(H076), C07E(H07F), C92(H92), C8(H8), C168(H168)
7.b Secondary CH2 refined with riding coordinates:
 C03X(H03A,H03B), C046(H04A,H04B), C04I(H04C,H04D), C04T(H04E,H04F), C059(H05A,
 H05B), C05L(H05C,H05D), C05Z(H05E,H05F), C064(H06L,H06M), C06T(H06G,H06H),
 C070(H07A,H07B), C07G(H07G,H07H), C58(H58A,H58B)
7.c Aromatic/amide H refined with riding coordinates:
 N00H(H00H), N00J(H00J), N00N(H00N), N00O(H00O), N00W(H00W), N00Z(H00Z),
 N01O(H01O), N01S(H01S), N026(H026), N03P(H03P), N03S(H03S), N053(H053),
 N060(H060), N6(H6), C(H), C7(H7), C8(H8), C(H), C7(H7), C8(H8), C(H), C7(H7),
 C8(H8), C(H), C7(H7), C8(H8), C(H), C7(H7), C8(H8), C(H), C7(H7), C8(H8), C(H),
  C7(H7), C8(H8), C(H), C7(H7), C8(H8), C(H), C7(H7), C8(H8), C(H), C7(H7),
 C8(H8), C(H), C7(H7), C8(H8), C(H), C7(H7), C8(H8), C(H), C7(H7), C8(H8), C(H),
  C7(H7), C8(H8), C(H), C7(H7), C8(H8), C(H), C7(H7), C8(H8), C1(H1), C2(H2),
 C3(H3), C5(H5), C6(H6), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C1(H1), C3(H3),
  C4(H4), C5(H5), C6(H6), C1(H1), C2(H2), C3(H3), C4(H4), C5(H5)
7.d Idealised Me refined as rotating group:
 C06J(H06A,H06B,H06C), C06S(H06D,H06E,H06F), C06U(H06I,H06J,H06K), C079(H07U,
 H07V,H07W), C07A(H07X,H07Y,H), C07B(H07C,H07D,H07E), C07K(H07I,H07J,H07K),
 C07N(H07Z,HA,HB), C07O(H07L,H07M,H07N), C07P(H07O,H07P,H07Q), C07V(H07R,H07S,
 H07T), C080(H08A,H08B,H08C), C087(H08J,H08K,H08L), C08F(H08D,H08E,H08F),
 C08I(H08G,H08H,H08I), C08R(H08M,H08N,H08O), C090(H09A,H09B,H09C), C24(H24A,
 H24B,H24C), C36(H36A,H36B,H36C), C81(H81A,H81B,H81C), C44(H44A,H44B,H44C),
 C51(H51A,H51B,H51C), C60(H60A,H60B,H60C), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F001 F 0.64075(17) 0.62997(12) 0.5471(3) 0.1467(19) Uani 1 1 d . . . . .
F002 F 0.66784(17) 0.69758(14) 0.4015(3) 0.164(2) Uani 1 1 d . . . . .
F004 F 0.80513(16) 0.55530(15) 0.6354(3) 0.163(2) Uani 1 1 d . . . . .
F005 F 0.49585(19) 0.47476(15) 0.4168(3) 0.159(2) Uani 1 1 d . . . . .
O006 O 0.5522(2) 0.56122(18) 0.7210(4) 0.152(2) Uani 1 1 d . . . . .
F007 F 0.7768(2) 0.64031(15) 0.3851(4) 0.190(3) Uani 1 1 d . . . . .
F009 F 0.70354(19) 0.63397(15) 0.2422(3) 0.180(2) Uani 1 1 d . . . . .
F00A F 0.7444(2) 0.69142(15) 0.5559(3) 0.189(3) Uani 1 1 d . . . . .
F00C F 0.5096(2) 0.38282(15) 0.5153(3) 0.184(3) Uani 1 1 d . . . . .
O00D O 0.6126(3) 0.8164(2) 0.5028(5) 0.187(3) Uani 1 1 d . . . . .
F00E F 0.6613(2) 0.46224(15) 0.5375(4) 0.192(3) Uani 1 1 d . . . . .
O00F O 0.6558(3) 0.4948(2) 0.6495(5) 0.170(4) Uani 1 1 d . . . . .
O00G O 0.8781(2) 0.5673(2) 0.6775(5) 0.187(4) Uani 1 1 d . . . . .
N00H N 0.5973(2) 0.6797(3) 0.5602(4) 0.140(3) Uani 1 1 d . . . . .
H00H H 0.612055 0.678042 0.531774 0.168 Uiso 1 1 calc R U . . .
O00I O 0.8157(3) 0.7149(2) 0.1477(5) 0.185(4) Uani 1 1 d . . . . .
N00J N 0.6722(3) 0.5256(2) 0.5707(6) 0.159(3) Uani 1 1 d . . . . .
H00J H 0.666268 0.543149 0.550779 0.191 Uiso 1 1 calc R U . . .
O00L O 0.5929(3) 0.6658(2) 0.8051(4) 0.189(3) Uani 1 1 d . . . . .
O00M O 0.3964(3) 0.4856(3) 0.5503(6) 0.189(4) Uani 1 1 d . . . . .
N00N N 0.6969(5) 0.7140(4) 0.6274(8) 0.200(7) Uani 1 1 d . . . . .
H00N H 0.703501 0.694636 0.626109 0.240 Uiso 1 1 calc R U . . .
N00O N 0.4442(3) 0.4730(2) 0.4941(5) 0.159(3) Uani 1 1 d . . . . .
H00O H 0.459025 0.457753 0.489486 0.190 Uiso 1 1 calc R U . . .
O00Q O 0.7355(2) 0.7732(3) 0.2912(4) 0.184(3) Uani 1 1 d . . . . .
O00R O 0.5633(3) 0.7162(2) 0.6020(5) 0.175(3) Uani 1 1 d . . . . .
N00W N 0.7036(3) 0.7330(2) 0.3309(6) 0.159(4) Uani 1 1 d . . . . .
H00W H 0.701047 0.712931 0.330192 0.191 Uiso 1 1 calc R U . . .
N00Z N 0.5685(4) 0.5209(3) 0.2783(6) 0.174(4) Uani 1 1 d . . . . .
H00Z H 0.565843 0.509495 0.311968 0.208 Uiso 1 1 calc R U . . .
O010 O 0.5479(3) 0.5662(2) 0.2214(5) 0.199(4) Uani 1 1 d D . . . .
O013 O 0.3706(5) 0.3702(4) 0.6201(9) 0.272(7) Uani 1 1 d D . . . .
Cl01 Cl 0.90952(17) 0.6523(2) 0.7596(4) 0.422(5) Uani 1 1 d . . . . .
O015 O 0.8365(4) 0.7406(3) 0.3540(7) 0.235(7) Uani 1 1 d . . . . .
O016 O 0.7606(3) 0.8227(3) 0.4675(5) 0.211(4) Uani 1 1 d . . . . .
N018 N 0.7207(4) 0.5908(3) 0.1644(7) 0.174(5) Uani 1 1 d . . . . .
C019 C 0.6718(7) 0.7217(4) 0.6657(10) 0.197(8) Uani 1 1 d . . . . .
O01B O 0.6566(3) 0.7465(3) 0.6753(5) 0.215(4) Uani 1 1 d . . . . .
O01J O 0.4442(3) 0.6042(3) 0.3426(5) 0.206(4) Uani 1 1 d . . . . .
C01K C 0.5460(5) 0.5459(5) 0.2643(8) 0.175(6) Uani 1 1 d D . . . .
C01N C 0.5848(5) 0.7081(4) 0.5669(7) 0.150(5) Uani 1 1 d . . . . .
N01O N 0.8679(4) 0.5258(3) 0.6039(6) 0.168(4) Uani 1 1 d . . . . .
H01O H 0.872863 0.518197 0.567394 0.202 Uiso 1 1 calc R U . . .
O01R O 0.6876(3) 0.5200(2) 0.8034(5) 0.190(4) Uani 1 1 d . . . . .
N01S N 0.7580(4) 0.5342(3) 0.3218(8) 0.185(4) Uani 1 1 d . . . . .
H01S H 0.762008 0.548037 0.352843 0.223 Uiso 1 1 calc R U . . .
O01T O 0.7481(4) 0.5607(3) 0.0860(6) 0.235(6) Uani 1 1 d . . . . .
O01V O 0.7734(3) 0.5191(3) 0.2271(6) 0.217(5) Uani 1 1 d . . . . .
C01X C 0.6532(4) 0.5181(4) 0.6209(8) 0.141(4) Uani 1 1 d . . . . .
C01Y C 0.8855(4) 0.5529(5) 0.6276(10) 0.176(5) Uani 1 1 d . . . . .
O024 O 0.8687(3) 0.6007(3) 0.1826(7) 0.230(4) Uani 1 1 d . . . . .
N026 N 0.8102(3) 0.6930(3) 0.3882(6) 0.184(4) Uani 1 1 d . . . . .
H026 H 0.797106 0.686932 0.417009 0.220 Uiso 1 1 calc R U . . .
C029 C 0.7273(4) 0.7439(4) 0.2935(8) 0.163(5) Uani 1 1 d . . . . .
O02A O 0.8136(3) 0.4655(2) 0.4719(6) 0.216(4) Uani 1 1 d . . . . .
C02F C 0.7265(6) 0.5658(5) 0.1286(12) 0.205(10) Uani 1 1 d . . . . .
O02J O 0.9834(3) 0.6280(3) 0.5975(6) 0.228(4) Uani 1 1 d . . . . .
F02K F 0.6290(2) 0.36569(16) 0.5166(4) 0.218(3) Uani 1 1 d . . . . .
C02V C 0.4190(5) 0.4671(4) 0.5351(8) 0.161(6) Uani 1 1 d . . . . .
C02Z C 0.8195(6) 0.7257(5) 0.3861(9) 0.199(7) Uani 1 1 d . . . . .
F03J F 0.9542(3) 0.4266(2) 0.3086(5) 0.258(4) Uani 1 1 d . . . . .
N03P N 0.7042(3) 0.5600(3) 0.7390(5) 0.151(3) Uani 1 1 d . . . . .
H03P H 0.718184 0.563126 0.709805 0.182 Uiso 1 1 calc R U . . .
N03S N 0.5185(4) 0.3227(3) 0.5420(7) 0.210(5) Uani 1 1 d D . . . .
H03S H 0.534917 0.335595 0.532412 0.252 Uiso 1 1 calc R U . . .
C03X C 0.7746(5) 0.8392(3) 0.4139(9) 0.229(7) Uani 1 1 d . . . . .
H03A H 0.763579 0.830970 0.370823 0.275 Uiso 1 1 calc R U . . .
H03B H 0.801468 0.837724 0.418994 0.275 Uiso 1 1 calc R U . . .
C046 C 0.5924(5) 0.8303(4) 0.5491(8) 0.209(6) Uani 1 1 d . . . . .
H04A H 0.600970 0.822093 0.593269 0.251 Uiso 1 1 calc R U . . .
H04B H 0.565998 0.825801 0.536808 0.251 Uiso 1 1 calc R U . . .
O048 O 1.0613(5) 0.5401(4) 0.3692(10) 0.257(8) Uani 1 1 d . . . . .
C04I C 0.5515(4) 0.5331(3) 0.7624(7) 0.159(4) Uani 1 1 d . . . . .
H04C H 0.575687 0.529649 0.789463 0.191 Uiso 1 1 calc R U . . .
H04D H 0.545045 0.514733 0.734693 0.191 Uiso 1 1 calc R U . . .
C04M C 0.5227(5) 0.5387(4) 0.8055(9) 0.202(6) Uani 1 1 d . . . . .
H04M H 0.498321 0.545264 0.781644 0.242 Uiso 1 1 calc R U . . .
C04T C 0.3372(7) 0.3867(5) 0.6237(8) 0.32(2) Uani 1 1 d D . . . .
H04E H 0.344445 0.406936 0.643416 0.380 Uiso 1 1 calc R U . . .
H04F H 0.324887 0.375461 0.655066 0.380 Uiso 1 1 calc R U . . .
O04U O 0.5107(6) 0.2686(3) 0.5576(9) 0.348(10) Uani 1 1 d D . . . .
Cl04 Cl 0.4967(3) 0.3329(3) 0.7880(7) 0.578(9) Uani 1 1 d . . . . .
N053 N 0.9492(7) 0.3782(5) 0.2334(12) 0.322(12) Uani 1 1 d D . . . .
H053 H 0.936041 0.381422 0.263967 0.387 Uiso 1 1 calc R U . . .
C059 C 0.8313(4) 0.7440(5) 0.1515(8) 0.220(7) Uani 1 1 d . . . . .
H05A H 0.841402 0.749163 0.197152 0.264 Uiso 1 1 calc R U . . .
H05B H 0.812928 0.759651 0.134123 0.264 Uiso 1 1 calc R U . . .
N05J N 0.6948(5) 0.3666(4) 0.4880(9) 0.246(7) Uani 1 1 d . . . . .
C05L C 0.5708(5) 0.6948(3) 0.8091(9) 0.241(9) Uani 1 1 d D . . . .
H05C H 0.560147 0.702022 0.765007 0.289 Uiso 1 1 calc R U . . .
H05D H 0.586482 0.711312 0.831428 0.289 Uiso 1 1 calc R U . . .
O05R O 0.7519(4) 0.3535(3) 0.4586(8) 0.293(7) Uani 1 1 d D . . . .
C05S C 0.7293(7) 0.3720(4) 0.4808(11) 0.242(9) Uani 1 1 d D . . . .
C05U C 0.5993(6) 0.8651(4) 0.5471(9) 0.231(7) Uani 1 1 d . . . . .
H05U H 0.586367 0.874796 0.580216 0.277 Uiso 1 1 calc R U . . .
C05W C 0.7300(6) 0.3674(4) 0.2986(10) 0.371(17) Uani 1 1 d D . . . .
C05Z C 0.9732(5) 0.6551(5) 0.6403(8) 0.243(8) Uani 1 1 d D . . . .
H05E H 0.947256 0.660579 0.626002 0.292 Uiso 1 1 calc R U . . .
H05F H 0.976223 0.648266 0.686137 0.292 Uiso 1 1 calc R U . . .
N060 N 0.7675(5) 0.3685(3) 0.2870(7) 0.267(6) Uani 1 1 d D . . . .
H060 H 0.777505 0.386879 0.290225 0.320 Uiso 1 1 calc R U . . .
C064 C 0.8698(5) 0.5760(4) 0.1266(13) 0.258(9) Uani 1 1 d D . . . .
H06L H 0.844992 0.570105 0.104956 0.309 Uiso 1 1 calc R U . . .
H06M H 0.883570 0.557333 0.143146 0.309 Uiso 1 1 calc R U . . .
O067 O 0.7120(4) 0.3434(3) 0.2902(8) 0.319(7) Uani 1 1 d D . . . .
C06B C 0.7622(6) 0.8732(4) 0.4225(8) 0.216(6) Uani 1 1 d . . . . .
H06N H 0.776277 0.881936 0.463562 0.259 Uiso 1 1 calc R U . . .
C06G C 0.5401(7) 0.6866(5) 0.8481(11) 0.42(3) Uani 1 1 d D . . . .
H06O H 0.550065 0.678262 0.892231 0.510 Uiso 1 1 calc R U . . .
C06J C 0.5230(5) 0.5051(4) 0.8417(7) 0.257(8) Uani 1 1 d . . . . .
H06A H 0.515060 0.489154 0.809289 0.386 Uiso 1 1 calc R U . . .
H06B H 0.506429 0.505691 0.873428 0.386 Uiso 1 1 calc R U . . .
H06C H 0.547780 0.500516 0.864060 0.386 Uiso 1 1 calc R U . . .
C06P C 0.3075(5) 0.3931(4) 0.5620(11) 0.267(11) Uani 1 1 d D . . . .
H06P H 0.320775 0.404794 0.532144 0.320 Uiso 1 1 calc R U . . .
C06S C 0.5819(5) 0.8785(3) 0.4793(8) 0.239(7) Uani 1 1 d . . . . .
H06D H 0.581266 0.900995 0.481852 0.359 Uiso 1 1 calc R U . . .
H06E H 0.556994 0.870611 0.467073 0.359 Uiso 1 1 calc R U . . .
H06F H 0.596486 0.872271 0.446691 0.359 Uiso 1 1 calc R U . . .
C06T C 0.8396(6) 0.4440(5) 0.4404(10) 0.247(7) Uani 1 1 d D . . . .
H06G H 0.848658 0.426656 0.469383 0.297 Uiso 1 1 calc R U . . .
H06H H 0.827375 0.435876 0.397943 0.297 Uiso 1 1 calc R U . . .
C06U C 0.2716(4) 0.4131(3) 0.5643(9) 0.241(8) Uani 1 1 d D . . . .
H06I H 0.254115 0.409831 0.524224 0.362 Uiso 1 1 calc R U . . .
H06J H 0.278195 0.434898 0.568427 0.362 Uiso 1 1 calc R U . . .
H06K H 0.260690 0.406730 0.601697 0.362 Uiso 1 1 calc R U . . .
C06W C 0.8904(7) 0.5952(6) 0.0802(13) 0.304(14) Uani 1 1 d D . . . .
H06W H 0.914704 0.601889 0.104275 0.364 Uiso 1 1 calc R U . . .
C070 C 0.4479(6) 0.6329(5) 0.3056(9) 0.278(10) Uani 1 1 d D . . . .
H07A H 0.448226 0.627712 0.259540 0.334 Uiso 1 1 calc R U . . .
H07B H 0.471407 0.642964 0.323292 0.334 Uiso 1 1 calc R U . . .
C072 C 0.9970(7) 0.6834(5) 0.6356(13) 0.34(2) Uani 1 1 d D . . . .
H072 H 1.022947 0.676796 0.648349 0.408 Uiso 1 1 calc R U . . .
C076 C 0.8628(8) 0.7427(4) 0.1091(12) 0.273(9) Uani 1 1 d . . . . .
H076 H 0.855519 0.733398 0.064997 0.327 Uiso 1 1 calc R U . . .
C079 C 0.7212(6) 0.8770(4) 0.4225(10) 0.271(9) Uani 1 1 d . . . . .
H07U H 0.714615 0.898735 0.417171 0.406 Uiso 1 1 calc R U . . .
H07V H 0.715436 0.869445 0.463822 0.406 Uiso 1 1 calc R U . . .
H07W H 0.707488 0.865073 0.386615 0.406 Uiso 1 1 calc R U . . .
C07A C 0.5167(5) 0.6621(5) 0.8039(11) 0.296(11) Uani 1 1 d D . . . .
H07X H 0.495626 0.656152 0.823738 0.443 Uiso 1 1 calc R U . . .
H07Y H 0.531617 0.643853 0.799737 0.443 Uiso 1 1 calc R U . . .
H H 0.508151 0.670880 0.760850 0.443 Uiso 1 1 calc R U . . .
C07B C 0.2931(4) 0.3630(4) 0.5217(8) 0.251(7) Uani 1 1 d D . . . .
H07C H 0.280592 0.349578 0.548530 0.376 Uiso 1 1 calc R U . . .
H07D H 0.313810 0.351947 0.509190 0.376 Uiso 1 1 calc R U . . .
H07E H 0.276108 0.368964 0.482503 0.376 Uiso 1 1 calc R U . . .
Cl07 Cl 0.9086(4) 0.4128(3) 0.0737(6) 0.542(6) Uani 1 1 d . . . . .
C07E C 0.8704(6) 0.4665(5) 0.4324(10) 0.249(8) Uani 1 1 d D . . . .
H07F H 0.884305 0.472415 0.476054 0.299 Uiso 1 1 calc R U . . .
C07G C 0.6090(8) 0.1990(6) 0.4702(19) 0.47(2) Uani 1 1 d D . . . .
H07G H 0.604632 0.194651 0.514855 0.565 Uiso 1 1 calc R U . . .
H07H H 0.584900 0.203467 0.443594 0.565 Uiso 1 1 calc R U . . .
C07K C 0.5422(6) 0.5627(3) 0.8558(8) 0.249(8) Uani 1 1 d . . . . .
H07I H 0.568549 0.561753 0.856828 0.374 Uiso 1 1 calc R U . . .
H07J H 0.536738 0.557982 0.899015 0.374 Uiso 1 1 calc R U . . .
H07K H 0.533319 0.583413 0.842897 0.374 Uiso 1 1 calc R U . . .
C07N C 0.7694(4) 0.8942(3) 0.3603(8) 0.229(6) Uani 1 1 d . . . . .
H07Z H 0.752993 0.887480 0.320973 0.343 Uiso 1 1 calc R U . . .
HA H 0.794739 0.891765 0.354058 0.343 Uiso 1 1 calc R U . . .
HB H 0.764696 0.915897 0.368695 0.343 Uiso 1 1 calc R U . . .
C07O C 0.8953(5) 0.4483(4) 0.3940(8) 0.257(7) Uani 1 1 d D . . . .
H07L H 0.899647 0.427714 0.412724 0.385 Uiso 1 1 calc R U . . .
H07M H 0.918639 0.459100 0.396326 0.385 Uiso 1 1 calc R U . . .
H07N H 0.883487 0.446593 0.348470 0.385 Uiso 1 1 calc R U . . .
C07P C 0.6442(5) 0.8745(4) 0.5673(9) 0.270(9) Uani 1 1 d . . . . .
H07O H 0.656241 0.871564 0.529485 0.406 Uiso 1 1 calc R U . . .
H07P H 0.655795 0.861259 0.602909 0.406 Uiso 1 1 calc R U . . .
H07Q H 0.646470 0.896049 0.581105 0.406 Uiso 1 1 calc R U . . .
O07R O 0.7607(7) 0.4239(4) 0.7374(15) 0.64(2) Uani 1 1 d . . . . .
C07V C 0.8586(5) 0.4970(5) 0.3899(10) 0.275(8) Uani 1 1 d D . . . .
H07R H 0.833772 0.494386 0.365760 0.412 Uiso 1 1 calc R U . . .
H07S H 0.875434 0.500328 0.359324 0.412 Uiso 1 1 calc R U . . .
H07T H 0.859258 0.514834 0.418853 0.412 Uiso 1 1 calc R U . . .
C080 C 0.3799(6) 0.6403(5) 0.2781(15) 0.376(17) Uani 1 1 d D . . . .
H08A H 0.385927 0.622223 0.253910 0.564 Uiso 1 1 calc R U . . .
H08B H 0.364979 0.654514 0.248402 0.564 Uiso 1 1 calc R U . . .
H08C H 0.366287 0.633746 0.312027 0.564 Uiso 1 1 calc R U . . .
C087 C 0.8679(6) 0.6250(7) 0.0459(12) 0.341(14) Uani 1 1 d D . . . .
H08J H 0.868760 0.624939 -0.000728 0.512 Uiso 1 1 calc R U . . .
H08K H 0.879106 0.643901 0.065531 0.512 Uiso 1 1 calc R U . . .
H08L H 0.842533 0.623849 0.052497 0.512 Uiso 1 1 calc R U . . .
O08A O 0.6312(4) 0.4333(3) 0.3611(7) 0.262(6) Uani 1 1 d . . . . .
C08F C 0.8776(5) 0.7776(6) 0.1090(13) 0.347(13) Uani 1 1 d . . . . .
H08D H 0.865921 0.788026 0.069312 0.521 Uiso 1 1 calc R U . . .
H08E H 0.904097 0.777380 0.110658 0.521 Uiso 1 1 calc R U . . .
H08F H 0.871876 0.788536 0.147022 0.521 Uiso 1 1 calc R U . . .
C08I C 0.8950(5) 0.7257(6) 0.1539(13) 0.339(14) Uani 1 1 d . . . . .
H08G H 0.885246 0.713625 0.186656 0.509 Uiso 1 1 calc R U . . .
H08H H 0.912335 0.740940 0.175501 0.509 Uiso 1 1 calc R U . . .
H08I H 0.907339 0.712023 0.127377 0.509 Uiso 1 1 calc R U . . .
C08R C 0.5583(6) 0.4317(6) 0.3467(14) 0.310(11) Uani 1 1 d . . . . .
H08M H 0.548263 0.416886 0.312969 0.465 Uiso 1 1 calc R U . . .
H08N H 0.575549 0.445300 0.330051 0.465 Uiso 1 1 calc R U . . .
H08O H 0.538449 0.443945 0.359004 0.465 Uiso 1 1 calc R U . . .
C090 C 0.8954(7) 0.5664(5) 0.0363(10) 0.328(11) Uani 1 1 d D . . . .
H09A H 0.875093 0.552043 0.036694 0.492 Uiso 1 1 calc R U . . .
H09B H 0.918414 0.556049 0.053428 0.492 Uiso 1 1 calc R U . . .
H09C H 0.895684 0.573196 -0.008286 0.492 Uiso 1 1 calc R U . . .
F1 F 0.71569(18) 0.61269(14) 0.6777(3) 0.158(2) Uani 1 1 d . . . . .
F2 F 0.9492(2) 0.5056(2) 0.4589(4) 0.195(3) Uani 1 1 d . . . . .
F4 F 0.7808(2) 0.47243(16) 0.3095(5) 0.205(3) Uani 1 1 d . . . . .
N6 N 1.0072(4) 0.5194(3) 0.3974(7) 0.211(5) Uani 1 1 d . . . . .
H6 H 0.992795 0.503423 0.388171 0.254 Uiso 1 1 calc R U . . .
C7 C 0.7068(5) 0.5304(6) 0.7664(8) 0.184(6) Uani 1 1 d . . . . .
C10 C 0.7734(6) 0.5378(5) 0.2712(12) 0.197(7) Uani 1 1 d . . . . .
C37 C 0.5290(7) 0.2902(4) 0.5405(9) 0.260(10) Uani 1 1 d D . . . .
C92 C 0.5765(12) 0.4157(10) 0.4016(17) 0.37(3) Uani 1 1 d . . . . .
H92 H 0.583056 0.426918 0.443834 0.449 Uiso 1 1 calc R U . . .
F3 F 0.6231(2) 0.56241(18) 0.2543(3) 0.184(3) Uani 1 1 d . . . . .
O2 O 0.6824(5) 0.4535(3) 0.1063(8) 0.359(9) Uani 1 1 d . . . . .
C1 C 1.0377(6) 0.5225(5) 0.3639(10) 0.183(7) Uani 1 1 d . . . . .
C24 C 0.9909(7) 0.6905(6) 0.5616(13) 0.319(14) Uani 1 1 d D . . . .
H24A H 1.001021 0.673759 0.538820 0.478 Uiso 1 1 calc R U . . .
H24B H 1.003063 0.709843 0.554208 0.478 Uiso 1 1 calc R U . . .
H24C H 0.964696 0.692362 0.545163 0.478 Uiso 1 1 calc R U . . .
C36 C 0.5246(6) 0.7210(4) 0.8515(11) 0.342(12) Uani 1 1 d D . . . .
H36A H 0.542877 0.733744 0.878704 0.512 Uiso 1 1 calc R U . . .
H36B H 0.502239 0.720488 0.870354 0.512 Uiso 1 1 calc R U . . .
H36C H 0.519293 0.729659 0.807637 0.512 Uiso 1 1 calc R U . . .
C81 C 0.9854(5) 0.6983(5) 0.6963(11) 0.309(11) Uani 1 1 d D . . . .
H81A H 0.958965 0.701354 0.688570 0.463 Uiso 1 1 calc R U . . .
H81B H 0.997641 0.718253 0.704800 0.463 Uiso 1 1 calc R U . . .
H81C H 0.992403 0.684810 0.733895 0.463 Uiso 1 1 calc R U . . .
C8 C 0.4152(8) 0.6564(5) 0.3096(10) 0.270(11) Uani 1 1 d D . . . .
H8 H 0.413823 0.659277 0.356664 0.324 Uiso 1 1 calc R U . . .
C44 C 0.4253(9) 0.6887(4) 0.2825(12) 0.49(3) Uani 1 1 d D . . . .
H44A H 0.451622 0.689564 0.282348 0.729 Uiso 1 1 calc R U . . .
H44B H 0.418584 0.705167 0.310390 0.729 Uiso 1 1 calc R U . . .
H44C H 0.412089 0.691506 0.238181 0.729 Uiso 1 1 calc R U . . .
C51 C 0.5494(6) 0.3866(7) 0.3972(16) 0.44(2) Uani 1 1 d . . . . .
H51A H 0.526511 0.392740 0.410702 0.666 Uiso 1 1 calc R U . . .
H51B H 0.560889 0.370187 0.425877 0.666 Uiso 1 1 calc R U . . .
H51C H 0.544390 0.379009 0.352347 0.666 Uiso 1 1 calc R U . . .
C58 C 0.6085(10) 0.4027(6) 0.3658(12) 0.346(16) Uani 1 1 d . . . . .
H58A H 0.623180 0.386770 0.392123 0.416 Uiso 1 1 calc R U . . .
H58B H 0.598685 0.394298 0.322248 0.416 Uiso 1 1 calc R U . . .
O65 O 0.6330(6) 0.2305(4) 0.4736(14) 0.498(16) Uani 1 1 d . . . . .
F5 F 0.8318(3) 0.38880(18) 0.2798(5) 0.268(4) Uani 1 1 d D . . . .
C13 C 0.9438(8) 0.3509(7) 0.1914(18) 0.53(4) Uani 1 1 d D . . . .
O6 O 1.0942(4) 0.4725(4) 0.1817(4) 0.368(11) Uani 1 1 d . . . . .
Cl2 Cl 0.9042(5) 0.6753(5) 0.4776(9) 0.63(2) Uani 0.5 1 d D . P A 2
O141 O 0.9712(6) 0.3372(4) 0.1737(11) 0.403(10) Uani 1 1 d D . . . .
C168 C 0.6234(13) 0.1681(5) 0.443(2) 0.62(3) Uani 1 1 d D . . . .
H168 H 0.640543 0.161876 0.483237 0.748 Uiso 1 1 calc R U . . .
O32 O 0.8515(9) 0.2616(5) 0.1588(16) 0.61(2) Uani 1 1 d D . . . .
C60 C 0.6072(8) 0.1344(6) 0.4221(14) 0.416(14) Uani 1 1 d D . . . .
H60A H 0.598141 0.124859 0.458768 0.623 Uiso 1 1 calc R U . . .
H60B H 0.626491 0.121538 0.409549 0.623 Uiso 1 1 calc R U . . .
H60C H 0.587174 0.136345 0.385229 0.623 Uiso 1 1 calc R U . . .
C2 C 0.6529(12) 0.1805(11) 0.403(2) 0.59(3) Uiso 1 1 d D . . . .
H2A H 0.671344 0.164643 0.400992 0.878 Uiso 1 1 calc R U . . .
H2B H 0.664560 0.198973 0.423912 0.878 Uiso 1 1 calc R U . . .
H2C H 0.640921 0.185674 0.358579 0.878 Uiso 1 1 calc R U . . .
C1_1 C 0.4652(5) 0.5799(3) 0.3411(7) 0.189(6) Uani 1 1 d D . . . .
C_1 C 0.4924(4) 0.5775(3) 0.3062(8) 0.184(6) Uani 1 1 d D . . . .
H_1 H 0.496544 0.594619 0.280228 0.221 Uiso 1 1 calc R U . . .
C3_1 C 0.5158(4) 0.5511(3) 0.3049(6) 0.170(5) Uani 1 1 d D . . . .
N4_1 N 0.5108(3) 0.5245(2) 0.3424(4) 0.162(3) Uani 1 1 d D . . . .
C4A_1 C 0.4826(3) 0.5266(2) 0.3809(6) 0.158(4) Uani 1 1 d D . . . .
C5_1 C 0.4765(3) 0.5003(3) 0.4188(6) 0.140(4) Uani 1 1 d D . . . .
C6_1 C 0.4493(3) 0.5008(3) 0.4580(6) 0.152(4) Uani 1 1 d D . . . .
C7_1 C 0.4268(3) 0.5274(3) 0.4590(6) 0.172(4) Uani 1 1 d D . . . .
H7_1 H 0.408017 0.527612 0.484501 0.206 Uiso 1 1 calc R U . . .
C8_1 C 0.4331(3) 0.5536(3) 0.4213(6) 0.178(5) Uani 1 1 d D . . . .
H8_1 H 0.418055 0.571272 0.421906 0.214 Uiso 1 1 calc R U . . .
C8A_1 C 0.4612(3) 0.5541(3) 0.3828(6) 0.169(5) Uani 1 1 d D . . . .
C1_2 C 0.3956(4) 0.3874(3) 0.5964(8) 0.200(6) Uani 1 1 d D . . . .
C_2 C 0.3929(4) 0.4196(3) 0.5836(6) 0.190(5) Uani 1 1 d D . . . .
H_2 H 0.373582 0.431505 0.595221 0.228 Uiso 1 1 calc R U . . .
C3_2 C 0.4206(3) 0.4336(3) 0.5523(6) 0.162(4) Uani 1 1 d D . . . .
N4_2 N 0.4511(3) 0.4169(2) 0.5392(5) 0.160(3) Uani 1 1 d D . . . .
C4A_2 C 0.4536(3) 0.3852(3) 0.5557(6) 0.159(4) Uani 1 1 d D . . . .
C5_2 C 0.4840(4) 0.3681(3) 0.5424(7) 0.183(5) Uani 1 1 d D . . . .
C6_2 C 0.4877(4) 0.3364(3) 0.5554(8) 0.200(6) Uani 1 1 d D . . . .
C7_2 C 0.4603(4) 0.3208(3) 0.5844(8) 0.199(6) Uani 1 1 d D . . . .
H7_2 H 0.462491 0.299556 0.594823 0.239 Uiso 1 1 calc R U . . .
C8_2 C 0.4306(4) 0.3376(3) 0.5966(8) 0.204(6) Uani 1 1 d D . . . .
H8_2 H 0.411777 0.327024 0.612917 0.245 Uiso 1 1 calc R U . . .
C8A_2 C 0.4268(4) 0.3702(3) 0.5858(7) 0.185(5) Uani 1 1 d D . . . .
C1_3 C 0.6177(6) 0.2561(4) 0.5046(16) 0.353(14) Uani 1 1 d D . . . .
C_3 C 0.5810(7) 0.2572(4) 0.5139(16) 0.361(15) Uani 1 1 d D . . . .
H_3 H 0.566047 0.239382 0.507601 0.434 Uiso 1 1 calc R U . . .
C3_3 C 0.5670(5) 0.2857(4) 0.5330(12) 0.269(10) Uani 1 1 d D . . . .
N4_3 N 0.5870(4) 0.3125(3) 0.5239(7) 0.236(5) Uani 1 1 d D . . . .
C4A_3 C 0.6231(4) 0.3114(3) 0.5104(10) 0.237(8) Uani 1 1 d D . . . .
C5_3 C 0.6424(4) 0.3392(3) 0.5014(9) 0.229(7) Uani 1 1 d D . . . .
C6_3 C 0.6787(5) 0.3383(3) 0.4919(10) 0.225(7) Uani 1 1 d D . . . .
C7_3 C 0.6948(4) 0.3094(3) 0.4804(10) 0.264(8) Uani 1 1 d D . . . .
H7_3 H 0.718086 0.308778 0.467555 0.317 Uiso 1 1 calc R U . . .
C8_3 C 0.6758(5) 0.2816(4) 0.4882(14) 0.342(13) Uani 1 1 d D . . . .
H8_3 H 0.687890 0.262370 0.488329 0.411 Uiso 1 1 calc R U . . .
C8A_3 C 0.6386(5) 0.2828(3) 0.4960(13) 0.322(12) Uani 1 1 d D . . . .
C1_4 C 0.7826(4) 0.4516(4) 0.4827(8) 0.194(6) Uani 1 1 d D . . . .
C_4 C 0.7739(5) 0.4207(4) 0.4726(10) 0.232(7) Uani 1 1 d D . . . .
H_4 H 0.790881 0.408114 0.455610 0.278 Uiso 1 1 calc R U . . .
C3_4 C 0.7416(5) 0.4064(4) 0.4856(10) 0.235(7) Uani 1 1 d D . . . .
N4_4 N 0.7136(3) 0.4256(2) 0.5010(6) 0.203(4) Uani 1 1 d D . . . .
C4A_4 C 0.7205(3) 0.4577(3) 0.5102(7) 0.174(5) Uani 1 1 d D . . . .
C5_4 C 0.6942(4) 0.4763(3) 0.5327(7) 0.167(4) Uani 1 1 d D . . . .
C6_4 C 0.7011(4) 0.5076(3) 0.5473(6) 0.156(4) Uani 1 1 d D . . . .
C7_4 C 0.7343(4) 0.5212(3) 0.5360(6) 0.170(5) Uani 1 1 d D . . . .
H7_4 H 0.738199 0.542655 0.542253 0.204 Uiso 1 1 calc R U . . .
C8_4 C 0.7613(3) 0.5027(3) 0.5157(7) 0.191(5) Uani 1 1 d D . . . .
H8_4 H 0.783655 0.511759 0.509136 0.229 Uiso 1 1 calc R U . . .
C8A_4 C 0.7555(3) 0.4705(3) 0.5048(6) 0.170(4) Uani 1 1 d D . . . .
C1_5 C 0.5773(3) 0.5636(2) 0.6815(6) 0.139(4) Uani 1 1 d D . . . .
C_5 C 0.6010(3) 0.5401(3) 0.6705(5) 0.140(4) Uani 1 1 d D . . . .
H_5 H 0.599682 0.520837 0.691535 0.168 Uiso 1 1 calc R U . . .
C3_5 C 0.6271(3) 0.5440(2) 0.6284(5) 0.134(3) Uani 1 1 d D . . . .
N4_5 N 0.6318(2) 0.57216(19) 0.5978(4) 0.129(2) Uani 1 1 d D . . . .
C4A_5 C 0.6081(3) 0.5967(2) 0.6099(5) 0.136(3) Uani 1 1 d D . . . .
C5_5 C 0.6120(3) 0.6257(2) 0.5797(5) 0.131(3) Uani 1 1 d D . . . .
C6_5 C 0.5906(3) 0.6509(3) 0.5923(5) 0.137(4) Uani 1 1 d D . . . .
C7_5 C 0.5626(3) 0.6471(2) 0.6296(5) 0.136(3) Uani 1 1 d D . . . .
H7_5 H 0.547297 0.663861 0.636051 0.163 Uiso 1 1 calc R U . . .
C8_5 C 0.5575(3) 0.6184(2) 0.6570(5) 0.138(3) Uani 1 1 d D . . . .
H8_5 H 0.538244 0.615892 0.680972 0.166 Uiso 1 1 calc R U . . .
C8A_5 C 0.5807(3) 0.5928(2) 0.6498(5) 0.134(3) Uani 1 1 d D . . . .
C1_6 C 0.6147(3) 0.7847(3) 0.4975(6) 0.156(4) Uani 1 1 d D . . . .
C_6 C 0.5974(3) 0.7642(3) 0.5335(6) 0.165(4) Uani 1 1 d D . . . .
H_6 H 0.581826 0.771778 0.561447 0.198 Uiso 1 1 calc R U . . .
C3_6 C 0.6029(3) 0.7323(3) 0.5288(6) 0.145(4) Uani 1 1 d D . . . .
N4_6 N 0.6244(2) 0.7195(2) 0.4865(4) 0.143(3) Uani 1 1 d D . . . .
C4A_6 C 0.6419(3) 0.7403(2) 0.4485(5) 0.136(3) Uani 1 1 d D . . . .
C5_6 C 0.6649(3) 0.7279(3) 0.4065(6) 0.147(4) Uani 1 1 d D . . . .
C6_6 C 0.6834(4) 0.7477(3) 0.3688(6) 0.152(4) Uani 1 1 d D . . . .
C7_6 C 0.6794(3) 0.7802(3) 0.3748(6) 0.163(4) Uani 1 1 d D . . . .
H7_6 H 0.691692 0.793675 0.349853 0.196 Uiso 1 1 calc R U . . .
C8_6 C 0.6573(3) 0.7927(2) 0.4177(6) 0.154(4) Uani 1 1 d D . . . .
H8_6 H 0.655736 0.814361 0.422222 0.185 Uiso 1 1 calc R U . . .
C8A_6 C 0.6374(3) 0.7729(2) 0.4542(5) 0.146(4) Uani 1 1 d D . . . .
C1_7 C 0.7884(4) 0.7091(3) 0.1793(7) 0.169(5) Uani 1 1 d D . . . .
C_7 C 0.7752(3) 0.7310(3) 0.2182(6) 0.162(4) Uani 1 1 d D . . . .
H_7 H 0.785013 0.751170 0.221456 0.194 Uiso 1 1 calc R U . . .
C3_7 C 0.7468(3) 0.7227(3) 0.2531(6) 0.153(4) Uani 1 1 d D . . . .
N4_7 N 0.7315(2) 0.6932(2) 0.2511(4) 0.149(3) Uani 1 1 d D . . . .
C4A_7 C 0.7449(3) 0.6709(3) 0.2099(6) 0.157(4) Uani 1 1 d D . . . .
C5_7 C 0.7299(3) 0.6403(3) 0.2060(6) 0.147(4) Uani 1 1 d D . . . .
C6_7 C 0.7403(3) 0.6181(3) 0.1635(6) 0.164(4) Uani 1 1 d D . . . .
C7_7 C 0.7679(3) 0.6259(3) 0.1245(6) 0.174(4) Uani 1 1 d D . . . .
H7_7 H 0.774710 0.611479 0.094635 0.208 Uiso 1 1 calc R U . . .
C8_7 C 0.7845(3) 0.6554(3) 0.1318(6) 0.166(4) Uani 1 1 d D . . . .
H8_7 H 0.803445 0.660064 0.108114 0.199 Uiso 1 1 calc R U . . .
C8A_7 C 0.7735(3) 0.6785(3) 0.1739(6) 0.162(4) Uani 1 1 d D . . . .
C1_8 C 0.6773(4) 0.4837(4) 0.1313(7) 0.197(5) Uani 1 1 d D . . . .
C_8 C 0.7006(4) 0.5071(4) 0.1155(8) 0.218(6) Uani 1 1 d D . . . .
H_8 H 0.717592 0.502356 0.087853 0.262 Uiso 1 1 calc R U . . .
C3_8 C 0.6991(4) 0.5378(3) 0.1400(6) 0.180(5) Uani 1 1 d D . . . .
N4_8 N 0.6737(3) 0.5477(2) 0.1784(5) 0.171(4) Uani 1 1 d D . . . .
C4A_8 C 0.6481(3) 0.5245(3) 0.1915(6) 0.173(5) Uani 1 1 d D . . . .
C5_8 C 0.6211(3) 0.5339(3) 0.2296(6) 0.166(4) Uani 1 1 d D . . . .
C6_8 C 0.5948(4) 0.5125(3) 0.2429(6) 0.169(5) Uani 1 1 d D . . . .
C7_8 C 0.5964(4) 0.4824(3) 0.2173(6) 0.175(5) Uani 1 1 d D . . . .
H7_8 H 0.577895 0.468193 0.223551 0.210 Uiso 1 1 calc R U . . .
C8_8 C 0.6237(4) 0.4722(3) 0.1831(7) 0.200(6) Uani 1 1 d D . . . .
H8_8 H 0.624263 0.451423 0.169564 0.240 Uiso 1 1 calc R U . . .
C8A_8 C 0.6507(4) 0.4935(3) 0.1690(6) 0.181(5) Uani 1 1 d D . . . .
C1_9 C 0.8441(4) 0.5961(3) 0.2243(7) 0.177(5) Uani 1 1 d D . . . .
C_9 C 0.8224(4) 0.5690(3) 0.2245(8) 0.194(6) Uani 1 1 d D . . . .
H_9 H 0.825021 0.552889 0.194972 0.233 Uiso 1 1 calc R U . . .
C3_9 C 0.7968(4) 0.5656(3) 0.2680(8) 0.190(6) Uani 1 1 d D . . . .
N4_9 N 0.7908(3) 0.5893(2) 0.3107(5) 0.169(4) Uani 1 1 d D . . . .
C4A_9 C 0.8103(3) 0.6175(3) 0.3079(6) 0.172(5) Uani 1 1 d D . . . .
C5_9 C 0.8016(4) 0.6434(3) 0.3463(7) 0.179(5) Uani 1 1 d D . . . .
C6_9 C 0.8210(4) 0.6714(3) 0.3476(7) 0.177(5) Uani 1 1 d D . . . .
C7_9 C 0.8490(4) 0.6741(3) 0.3078(7) 0.191(6) Uani 1 1 d D . . . .
H7_9 H 0.862693 0.692604 0.309767 0.229 Uiso 1 1 calc R U . . .
C8_9 C 0.8568(3) 0.6501(3) 0.2656(7) 0.188(5) Uani 1 1 d D . . . .
H8_9 H 0.874017 0.653103 0.237521 0.226 Uiso 1 1 calc R U . . .
C8A_9 C 0.8377(3) 0.6211(3) 0.2669(6) 0.170(4) Uani 1 1 d D . . . .
C1_10 C 0.9647(4) 0.6011(4) 0.5833(8) 0.195(6) Uani 1 1 d D . . . .
C_10 C 0.9360(4) 0.5924(3) 0.6130(7) 0.175(5) Uani 1 1 d D . . . .
H_10 H 0.928506 0.605516 0.644571 0.210 Uiso 1 1 calc R U . . .
C3_10 C 0.9169(4) 0.5634(3) 0.5971(6) 0.162(4) Uani 1 1 d D . . . .
N4_10 N 0.9263(3) 0.5440(2) 0.5485(5) 0.170(4) Uani 1 1 d D . . . .
C4A_10 C 0.9574(3) 0.5527(3) 0.5205(6) 0.165(4) Uani 1 1 d D . . . .
C5_10 C 0.9687(4) 0.5326(3) 0.4733(7) 0.188(5) Uani 1 1 d D . . . .
C6_10 C 0.9993(4) 0.5403(3) 0.4440(7) 0.172(5) Uani 1 1 d D . . . .
C7_10 C 1.0181(4) 0.5682(4) 0.4601(8) 0.214(6) Uani 1 1 d D . . . .
H7_10 H 1.037783 0.573604 0.438752 0.257 Uiso 1 1 calc R U . . .
C8_10 C 1.0082(3) 0.5884(3) 0.5077(7) 0.201(5) Uani 1 1 d D . . . .
H8_10 H 1.022290 0.606156 0.521255 0.241 Uiso 1 1 calc R U . . .
C8A_10 C 0.9763(3) 0.5812(3) 0.5347(6) 0.178(5) Uani 1 1 d D . . . .
C1_11 C 0.7691(6) 0.4635(4) 0.7396(12) 0.300(11) Uani 1 1 d D . . . .
C_11 C 0.7397(5) 0.4796(3) 0.7594(9) 0.249(7) Uani 1 1 d D . . . .
H_11 H 0.722573 0.469470 0.780928 0.299 Uiso 1 1 calc R U . . .
C3_11 C 0.7373(4) 0.5122(3) 0.7453(6) 0.163(4) Uani 1 1 d D . . . .
N4_11 N 0.7598(3) 0.5266(2) 0.7066(5) 0.152(3) Uani 1 1 d D . . . .
C4A_11 C 0.7889(3) 0.5105(2) 0.6862(6) 0.159(4) Uani 1 1 d D . . . .
C5_11 C 0.8142(4) 0.5266(3) 0.6543(7) 0.173(5) Uani 1 1 d D . . . .
C6_11 C 0.8433(4) 0.5102(3) 0.6342(7) 0.170(5) Uani 1 1 d D . . . .
C7_11 C 0.8468(4) 0.4784(3) 0.6486(8) 0.226(7) Uani 1 1 d D . . . .
H7_11 H 0.865918 0.467336 0.634291 0.272 Uiso 1 1 calc R U . . .
C8_11 C 0.8233(5) 0.4624(3) 0.6833(11) 0.306(12) Uani 1 1 d D . . . .
H8_11 H 0.828065 0.441564 0.695404 0.367 Uiso 1 1 calc R U . . .
C8A_11 C 0.7920(4) 0.4778(3) 0.7001(9) 0.232(7) Uani 1 1 d D . . . .
C1_12 C 0.6208(4) 0.6668(3) 0.7666(7) 0.187(5) Uani 1 1 d D . . . .
C_12 C 0.6309(4) 0.6943(3) 0.7354(7) 0.173(5) Uani 1 1 d D . . . .
H_12 H 0.618328 0.712953 0.740067 0.208 Uiso 1 1 calc R U . . .
C3_12 C 0.6596(4) 0.6940(3) 0.6974(7) 0.185(5) Uani 1 1 d D . . . .
N4_12 N 0.6788(2) 0.6664(2) 0.6915(4) 0.149(3) Uani 1 1 d D . . . .
C4A_12 C 0.6698(3) 0.6396(2) 0.7245(6) 0.161(4) Uani 1 1 d D . . . .
C5_12 C 0.6901(3) 0.6117(2) 0.7164(6) 0.148(4) Uani 1 1 d D . . . .
C6_12 C 0.6837(3) 0.5844(3) 0.7503(6) 0.149(4) Uani 1 1 d D . . . .
C7_12 C 0.6549(3) 0.5844(2) 0.7892(5) 0.150(4) Uani 1 1 d D . . . .
H7_12 H 0.649366 0.566036 0.810136 0.180 Uiso 1 1 calc R U . . .
C8_12 C 0.6349(3) 0.6115(2) 0.7962(6) 0.160(4) Uani 1 1 d D . . . .
H8_12 H 0.616530 0.611156 0.822552 0.192 Uiso 1 1 calc R U . . .
C8A_12 C 0.6418(3) 0.6393(2) 0.7647(5) 0.142(4) Uani 1 1 d D . . . .
C1_13 C 0.7691(4) 0.7912(3) 0.4679(8) 0.203(6) Uani 1 1 d D . . . .
C_13 C 0.7925(5) 0.7772(3) 0.4310(8) 0.222(7) Uani 1 1 d D . . . .
H_13 H 0.806473 0.789427 0.406523 0.267 Uiso 1 1 calc R U . . .
C3_13 C 0.7954(4) 0.7435(3) 0.4304(7) 0.196(5) Uani 1 1 d D . . . .
N4_13 N 0.7793(3) 0.7260(2) 0.4741(6) 0.179(4) Uani 1 1 d D . . . .
C4A_13 C 0.7558(4) 0.7406(3) 0.5122(6) 0.175(4) Uani 1 1 d D . . . .
C5_13 C 0.7378(4) 0.7222(3) 0.5547(7) 0.185(5) Uani 1 1 d D . . . .
C6_13 C 0.7127(4) 0.7356(3) 0.5900(7) 0.183(5) Uani 1 1 d D . . . .
C7_13 C 0.7062(4) 0.7680(3) 0.5850(7) 0.203(5) Uani 1 1 d D . . . .
H7_13 H 0.689287 0.777116 0.608657 0.244 Uiso 1 1 calc R U . . .
C8_13 C 0.7245(4) 0.7869(3) 0.5455(7) 0.197(5) Uani 1 1 d D . . . .
H8_13 H 0.719996 0.808368 0.543344 0.236 Uiso 1 1 calc R U . . .
C8A_13 C 0.7497(4) 0.7737(3) 0.5088(7) 0.204(6) Uani 1 1 d D . . . .
C1_14 C 0.6650(5) 0.4293(4) 0.3477(10) 0.237(8) Uani 1 1 d D . . . .
C_14 C 0.6783(6) 0.4006(4) 0.3334(12) 0.274(9) Uani 1 1 d D . . . .
H_14 H 0.663442 0.382912 0.335013 0.329 Uiso 1 1 calc R U . . .
C3_14 C 0.7141(5) 0.3971(3) 0.3163(11) 0.262(8) Uani 1 1 d D . . . .
N4_14 N 0.7376(3) 0.4218(2) 0.3123(6) 0.208(4) Uani 1 1 d D . . . .
C4A_14 C 0.7229(4) 0.4517(3) 0.3228(8) 0.201(6) Uani 1 1 d D . . . .
C5_14 C 0.7478(4) 0.4775(3) 0.3225(9) 0.208(6) Uani 1 1 d D . . . .
C6_14 C 0.7337(4) 0.5074(3) 0.3299(7) 0.186(5) Uani 1 1 d D . . . .
C7_14 C 0.6981(4) 0.5110(3) 0.3474(7) 0.200(6) Uani 1 1 d D . . . .
H7_14 H 0.689571 0.531058 0.354793 0.239 Uiso 1 1 calc R U . . .
C8_14 C 0.6756(3) 0.4858(3) 0.3538(7) 0.189(5) Uani 1 1 d D . . . .
H8_14 H 0.652295 0.488751 0.365404 0.227 Uiso 1 1 calc R U . . .
C8A_14 C 0.6882(4) 0.4554(3) 0.3427(7) 0.194(5) Uani 1 1 d D . . . .
C1_15 C 1.0609(7) 0.4685(5) 0.2215(11) 0.304(10) Uani 1 1 d D . . . .
C_15 C 1.0598(4) 0.4915(5) 0.2675(9) 0.252(7) Uani 1 1 d D . . . .
H_15 H 1.077216 0.507508 0.267991 0.303 Uiso 1 1 calc R U . . .
C3_15 C 1.0360(5) 0.4941(4) 0.3141(9) 0.257(8) Uani 1 1 d D . . . .
N4_15 N 1.0079(3) 0.4725(3) 0.3140(5) 0.214(6) Uani 1 1 d D . . . .
C4A_15 C 1.0064(5) 0.4480(4) 0.2672(9) 0.274(9) Uani 1 1 d D . . . .
C5_15 C 0.9790(5) 0.4251(4) 0.2643(11) 0.285(9) Uani 1 1 d D . . . .
C6_15 C 0.9779(6) 0.3999(5) 0.2215(12) 0.319(11) Uani 1 1 d D . . . .
C7_15 C 1.0070(7) 0.3960(5) 0.1855(13) 0.329(13) Uani 1 1 d D . . . .
H7_15 H 1.009749 0.376974 0.164409 0.395 Uiso 1 1 calc R U . . .
C8_15 C 1.0318(7) 0.4205(5) 0.1813(12) 0.345(12) Uani 1 1 d D . . . .
H8_15 H 1.047316 0.419951 0.149592 0.414 Uiso 1 1 calc R U . . .
C8A_15 C 1.0333(6) 0.4459(5) 0.2252(11) 0.288(9) Uani 1 1 d D . . . .
C1_16 C 0.8693(6) 0.2910(4) 0.1906(11) 0.51(3) Uani 1 1 d D . . . .
C_16 C 0.9041(8) 0.3037(5) 0.194(2) 0.49(2) Uani 1 1 d D . . . .
H_16 H 0.922853 0.290844 0.183391 0.592 Uiso 1 1 calc R U . . .
C3_16 C 0.9132(6) 0.3352(4) 0.2125(13) 0.345(12) Uani 1 1 d D . . . .
N4_16 N 0.8860(5) 0.3535(3) 0.2327(9) 0.289(8) Uani 1 1 d D . . . .
C4A_16 C 0.8527(6) 0.3395(4) 0.2428(17) 0.342(14) Uani 1 1 d D . . . .
C5_16 C 0.8228(5) 0.3579(3) 0.2582(10) 0.265(8) Uani 1 1 d D . . . .
C6_16 C 0.7910(5) 0.3437(4) 0.2709(15) 0.335(13) Uani 1 1 d D . . . .
C7_16 C 0.7817(6) 0.3130(3) 0.2494(14) 0.402(15) Uani 1 1 d D . . . .
H7_16 H 0.759417 0.303617 0.254787 0.482 Uiso 1 1 calc R U . . .
C8_16 C 0.8079(7) 0.2976(5) 0.220(2) 0.48(2) Uani 1 1 d D . . . .
H8_16 H 0.800953 0.279117 0.196943 0.573 Uiso 1 1 calc R U . . .
C8A_16 C 0.8445(6) 0.3083(4) 0.2227(15) 0.388(14) Uani 1 1 d D . . . .
C1_17 C 0.3759(4) 0.3207(4) 0.7664(7) 0.243(7) Uani 1 1 d D . . . .
H1_17 H 0.350232 0.318219 0.762147 0.292 Uiso 1 1 calc R U . . .
C2_17 C 0.3903(4) 0.3509(3) 0.7699(6) 0.206(6) Uani 1 1 d D . . . .
H2_17 H 0.375255 0.368625 0.768729 0.247 Uiso 1 1 calc R U . . .
C3_17 C 0.4282(5) 0.3529(4) 0.7752(7) 0.258(9) Uani 1 1 d D . . . .
H3_17 H 0.439632 0.372521 0.778267 0.310 Uiso 1 1 calc R U . . .
C4_17 C 0.4497(4) 0.3262(4) 0.7761(13) 0.332(13) Uani 1 1 d D . . . .
C5_17 C 0.4364(4) 0.2953(4) 0.7690(9) 0.343(11) Uani 1 1 d D . . . .
H5_17 H 0.450982 0.277702 0.764807 0.412 Uiso 1 1 calc R U . . .
C6_17 C 0.3974(5) 0.2945(3) 0.7690(10) 0.250(9) Uani 1 1 d D . . . .
H6_17 H 0.386040 0.275080 0.770816 0.300 Uiso 1 1 calc R U . . .
C1_18 C 0.8639(4) 0.6568(4) 0.7497(9) 0.283(10) Uani 1 1 d D . . . .
C2_18 C 0.8427(5) 0.6336(4) 0.7162(8) 0.266(9) Uani 1 1 d D . . . .
H2_18 H 0.853903 0.615743 0.702418 0.319 Uiso 1 1 calc R U . . .
C3_18 C 0.8045(5) 0.6370(4) 0.7030(8) 0.248(8) Uani 1 1 d D . . . .
H3_18 H 0.789562 0.620602 0.683908 0.298 Uiso 1 1 calc R U . . .
C4_18 C 0.7889(3) 0.6642(4) 0.7180(8) 0.206(7) Uani 1 1 d D . . . .
H4_18 H 0.764434 0.668913 0.699586 0.248 Uiso 1 1 calc R U . . .
C5_18 C 0.8097(5) 0.6850(4) 0.7608(9) 0.226(7) Uani 1 1 d D . . . .
H5_18 H 0.797794 0.700520 0.781212 0.272 Uiso 1 1 calc R U . . .
C6_18 C 0.8484(5) 0.6830(4) 0.7738(8) 0.237(7) Uani 1 1 d D . . . .
H6_18 H 0.863027 0.698531 0.797523 0.284 Uiso 1 1 calc R U . . .
C1_19 C 0.8619(14) 0.4363(8) 0.167(2) 0.542(6) Uani 1 1 d D . . . .
H1_19 H 0.869827 0.420520 0.197746 0.651 Uiso 1 1 calc R U . . .
C2_19 C 0.8783(7) 0.4406(9) 0.112(3) 0.542(6) Uani 1 1 d D . . . .
C3_19 C 0.8684(13) 0.4640(13) 0.0653(16) 0.542(6) Uani 1 1 d D . . . .
H3_19 H 0.880082 0.466262 0.028585 0.651 Uiso 1 1 calc R U . . .
C4_19 C 0.8400(14) 0.4840(8) 0.076(2) 0.542(6) Uani 1 1 d D . . . .
H4_19 H 0.831714 0.499643 0.045749 0.651 Uiso 1 1 calc R U . . .
C5_19 C 0.8239(9) 0.4808(10) 0.132(3) 0.542(6) Uani 1 1 d D . . . .
H5_19 H 0.806447 0.495472 0.140361 0.651 Uiso 1 1 calc R U . . .
C6_19 C 0.8332(13) 0.4563(13) 0.1757(16) 0.542(6) Uani 1 1 d D . . . .
H6_19 H 0.820201 0.453209 0.210641 0.651 Uiso 1 1 calc R U . . .
C1_20 C 0.8533(5) 0.6413(4) 0.5193(8) 0.233(8) Uani 1 1 d D . . . .
H1_20 H 0.848659 0.659170 0.542810 0.280 Uiso 1 1 calc R U . . .
C2_20 C 0.8339(4) 0.6136(5) 0.5231(8) 0.241(8) Uani 1 1 d D . . . .
H2_20 H 0.815887 0.612370 0.550124 0.289 Uiso 1 1 calc R U . . .
C3_20 C 0.8412(6) 0.5882(4) 0.4873(10) 0.308(13) Uani 1 1 d D . . . .
H3_20 H 0.827199 0.570124 0.489937 0.370 Uiso 1 1 calc R U . . .
C4_20 C 0.8677(8) 0.5877(5) 0.4479(12) 0.364(17) Uani 1 1 d D . . . .
H4_20 H 0.871951 0.569622 0.424789 0.437 Uiso 1 1 calc R U . . .
C5_20 C 0.8879(6) 0.6144(5) 0.4431(13) 0.389(19) Uani 1 1 d D . . . .
H5_20 H 0.906374 0.614961 0.417012 0.467 Uiso 1 1 calc R U . . .
C6_20 C 0.8800(5) 0.6408(4) 0.4783(10) 0.279(12) Uani 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F001 C5_5 1.348(10) . ?
F002 C5_6 1.302(11) . ?
F004 C5_11 1.306(12) . ?
F005 C5_1 1.302(11) . ?
O006 C04I 1.470(12) . ?
O006 C1_5 1.326(11) . ?
F007 C5_9 1.308(12) . ?
F009 C5_7 1.338(11) . ?
F00A C5_13 1.333(12) . ?
F00C C5_2 1.322(12) . ?
O00D C046 1.424(13) . ?
O00D C1_6 1.357(12) . ?
F00E C5_4 1.359(11) . ?
O00F C01X 1.148(14) . ?
O00G C01Y 1.259(18) . ?
N00H H00H 0.8600 . ?
N00H C01N 1.308(13) . ?
N00H C6_5 1.431(12) . ?
O00I C059 1.361(19) . ?
O00I C1_7 1.297(13) . ?
N00J H00J 0.8600 . ?
N00J C01X 1.372(14) . ?
N00J C6_4 1.451(13) . ?
O00L C05L 1.485(14) . ?
O00L C1_12 1.390(14) . ?
O00M C02V 1.219(17) . ?
N00N H00N 0.8600 . ?
N00N C019 1.34(2) . ?
N00N C6_13 1.383(17) . ?
N00O H00O 0.8600 . ?
N00O C02V 1.370(16) . ?
N00O C6_1 1.424(13) . ?
O00Q C029 1.284(13) . ?
O00R C01N 1.201(13) . ?
N00W H00W 0.8600 . ?
N00W C029 1.331(16) . ?
N00W C6_6 1.315(13) . ?
N00Z H00Z 0.8600 . ?
N00Z C01K 1.346(18) . ?
N00Z C6_8 1.347(14) . ?
O010 C01K 1.239(14) . ?
O013 C04T 1.417(19) . ?
O013 C1_2 1.325(18) . ?
Cl01 C1_18 1.653(14) . ?
O015 C02Z 1.16(2) . ?
O016 C03X 1.466(16) . ?
O016 C1_13 1.377(15) . ?
N018 C02F 1.33(2) . ?
N018 C6_7 1.367(15) . ?
C019 O01B 1.22(2) . ?
C019 C3_12 1.45(2) . ?
O01J C070 1.458(18) . ?
O01J C1_1 1.291(15) . ?
C01K C3_1 1.505(19) . ?
C01N C3_6 1.508(16) . ?
N01O H01O 0.8600 . ?
N01O C01Y 1.368(18) . ?
N01O C6_11 1.349(14) . ?
O01R C7 1.200(18) . ?
N01S H01S 0.8600 . ?
N01S C10 1.268(17) . ?
N01S C6_14 1.471(16) . ?
O01T C02F 1.29(3) . ?
O01V C10 1.203(18) . ?
C01X C3_5 1.481(16) . ?
C01Y C3_10 1.466(17) . ?
O024 C064 1.560(19) . ?
O024 C1_9 1.354(14) . ?
N026 H026 0.8600 . ?
N026 C02Z 1.44(2) . ?
N026 C6_9 1.341(15) . ?
C029 C3_7 1.484(17) . ?
O02A C06T 1.535(18) . ?
O02A C1_4 1.330(15) . ?
C02F C3_8 1.60(2) . ?
O02J C05Z 1.532(16) . ?
O02J C1_10 1.339(14) . ?
F02K C5_3 1.288(13) . ?
C02V C3_2 1.467(19) . ?
C02Z C3_13 1.56(2) . ?
F03J C5_15 1.387(16) . ?
N03P H03P 0.8600 . ?
N03P C7 1.37(2) . ?
N03P C6_12 1.325(13) . ?
N03S H03S 0.8600 . ?
N03S C37 1.438(15) . ?
N03S C6_2 1.333(16) . ?
C03X H03A 0.9700 . ?
C03X H03B 0.9700 . ?
C03X C06B 1.534(18) . ?
C046 H04A 0.9700 . ?
C046 H04B 0.9700 . ?
C046 C05U 1.505(17) . ?
O048 C1 1.13(2) . ?
C04I H04C 0.9700 . ?
C04I H04D 0.9700 . ?
C04I C04M 1.500(15) . ?
C04M H04M 0.9800 . ?
C04M C06J 1.608(18) . ?
C04M C07K 1.536(17) . ?
C04T H04E 0.9700 . ?
C04T H04F 0.9700 . ?
C04T C06P 1.541(17) . ?
O04U C37 1.223(17) . ?
Cl04 C4_17 1.713(16) . ?
N053 H053 0.8600 . ?
N053 C13 1.440(15) . ?
N053 C6_15 1.451(14) . ?
C059 H05A 0.9700 . ?
C059 H05B 0.9700 . ?
C059 C076 1.55(2) . ?
N05J C05S 1.31(2) . ?
N05J C6_3 1.348(19) . ?
C05L H05C 0.9700 . ?
C05L H05D 0.9700 . ?
C05L C06G 1.522(13) . ?
O05R C05S 1.277(16) . ?
C05S C3_4 1.53(2) . ?
C05U H05U 0.9800 . ?
C05U C06S 1.533(18) . ?
C05U C07P 1.67(2) . ?
C05W N060 1.429(13) . ?
C05W O067 1.211(15) . ?
C05W C3_14 1.458(17) . ?
C05Z H05E 0.9700 . ?
C05Z H05F 0.9700 . ?
C05Z C072 1.501(17) . ?
N060 H060 0.8600 . ?
N060 C6_16 1.433(12) . ?
C064 H06L 0.9700 . ?
C064 H06M 0.9700 . ?
C064 C06W 1.541(16) . ?
C06B H06N 0.9800 . ?
C06B C079 1.503(18) . ?
C06B C07N 1.614(18) . ?
C06G H06O 0.9800 . ?
C06G C07A 1.542(14) . ?
C06G C36 1.575(13) . ?
C06J H06A 0.9600 . ?
C06J H06B 0.9600 . ?
C06J H06C 0.9600 . ?
C06P H06P 0.9800 . ?
C06P C06U 1.567(14) . ?
C06P C07B 1.564(14) . ?
C06S H06D 0.9600 . ?
C06S H06E 0.9600 . ?
C06S H06F 0.9600 . ?
C06T H06G 0.9700 . ?
C06T H06H 0.9700 . ?
C06T C07E 1.509(15) . ?
C06U H06I 0.9600 . ?
C06U H06J 0.9600 . ?
C06U H06K 0.9600 . ?
C06W H06W 0.9800 . ?
C06W C087 1.605(17) . ?
C06W C090 1.547(16) . ?
C070 H07A 0.9700 . ?
C070 H07B 0.9700 . ?
C070 C8 1.572(16) . ?
C072 H072 0.9800 . ?
C072 C24 1.522(19) . ?
C072 C81 1.516(17) . ?
C076 H076 0.9800 . ?
C076 C08F 1.58(2) . ?
C076 C08I 1.54(2) . ?
C079 H07U 0.9600 . ?
C079 H07V 0.9600 . ?
C079 H07W 0.9600 . ?
C07A H07X 0.9600 . ?
C07A H07Y 0.9600 . ?
C07A H 0.9600 . ?
C07B H07C 0.9600 . ?
C07B H07D 0.9600 . ?
C07B H07E 0.9600 . ?
Cl07 C2_19 1.88(3) . ?
C07E H07F 0.9800 . ?
C07E C07O 1.513(14) . ?
C07E C07V 1.581(16) . ?
C07G H07G 0.9700 . ?
C07G H07H 0.9700 . ?
C07G O65 1.60(2) . ?
C07G C168 1.553(14) . ?
C07K H07I 0.9600 . ?
C07K H07J 0.9600 . ?
C07K H07K 0.9600 . ?
C07N H07Z 0.9600 . ?
C07N HA 0.9600 . ?
C07N HB 0.9600 . ?
C07O H07L 0.9600 . ?
C07O H07M 0.9600 . ?
C07O H07N 0.9600 . ?
C07P H07O 0.9600 . ?
C07P H07P 0.9600 . ?
C07P H07Q 0.9600 . ?
O07R C1_11 1.71(3) . ?
C07V H07R 0.9600 . ?
C07V H07S 0.9600 . ?
C07V H07T 0.9600 . ?
C080 H08A 0.9600 . ?
C080 H08B 0.9600 . ?
C080 H08C 0.9600 . ?
C080 C8 1.503(16) . ?
C087 H08J 0.9600 . ?
C087 H08K 0.9600 . ?
C087 H08L 0.9600 . ?
O08A C58 1.55(2) . ?
O08A C1_14 1.318(17) . ?
C08F H08D 0.9600 . ?
C08F H08E 0.9600 . ?
C08F H08F 0.9600 . ?
C08I H08G 0.9600 . ?
C08I H08H 0.9600 . ?
C08I H08I 0.9600 . ?
C08R H08M 0.9600 . ?
C08R H08N 0.9600 . ?
C08R H08O 0.9600 . ?
C08R C92 1.38(3) . ?
C090 H09A 0.9600 . ?
C090 H09B 0.9600 . ?
C090 H09C 0.9600 . ?
F1 C5_12 1.323(11) . ?
F2 C5_10 1.355(13) . ?
F4 C5_14 1.294(13) . ?
N6 H6 0.8600 . ?
N6 C1 1.41(2) . ?
N6 C6_10 1.372(15) . ?
C7 C3_11 1.480(19) . ?
C10 C3_9 1.47(2) . ?
C37 C3_3 1.43(2) . ?
C92 H92 0.9800 . ?
C92 C51 1.58(4) . ?
C92 C58 1.58(4) . ?
F3 C5_8 1.312(12) . ?
O2 C1_8 1.410(17) . ?
C1 C3_15 1.57(2) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C8 H8 0.9800 . ?
C8 C44 1.552(16) . ?
C44 H44A 0.9616 . ?
C44 H44B 0.9616 . ?
C44 H44C 0.9616 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
O65 C1_3 1.42(2) . ?
F5 C5_16 1.411(12) . ?
C13 O141 1.263(17) . ?
C13 C3_16 1.429(14) . ?
O6 C1_15 1.58(2) . ?
Cl2 C6_20 1.715(14) . ?
C168 H168 0.9800 . ?
C168 C60 1.584(14) . ?
C168 C2 1.55(2) . ?
O32 C1_16 1.505(18) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C2 H2A 1.0027 . ?
C2 H2B 1.0025 . ?
C2 H2C 1.0020 . ?
C1_1 C_1 1.322(13) . ?
C1_1 C8A_1 1.411(10) . ?
C_1 H_1 0.9300 . ?
C_1 C3_1 1.413(13) . ?
C3_1 N4_1 1.396(9) . ?
N4_1 C4A_1 1.400(9) . ?
C4A_1 C5_1 1.401(9) . ?
C4A_1 C8A_1 1.410(9) . ?
C5_1 C6_1 1.376(9) . ?
C6_1 C7_1 1.402(9) . ?
C7_1 H7_1 0.9300 . ?
C7_1 C8_1 1.398(9) . ?
C8_1 H8_1 0.9300 . ?
C8_1 C8A_1 1.398(9) . ?
C1_2 C_2 1.399(13) . ?
C1_2 C8A_2 1.401(10) . ?
C_2 H_2 0.9300 . ?
C_2 C3_2 1.416(12) . ?
C3_2 N4_2 1.385(9) . ?
N4_2 C4A_2 1.388(9) . ?
C4A_2 C5_2 1.390(9) . ?
C4A_2 C8A_2 1.396(10) . ?
C5_2 C6_2 1.381(10) . ?
C6_2 C7_2 1.413(10) . ?
C7_2 H7_2 0.9300 . ?
C7_2 C8_2 1.354(10) . ?
C8_2 H8_2 0.9300 . ?
C8_2 C8A_2 1.410(10) . ?
C1_3 C_3 1.383(16) . ?
C1_3 C8A_3 1.397(11) . ?
C_3 H_3 0.9300 . ?
C_3 C3_3 1.397(16) . ?
C3_3 N4_3 1.384(10) . ?
N4_3 C4A_3 1.390(9) . ?
C4A_3 C5_3 1.405(10) . ?
C4A_3 C8A_3 1.396(10) . ?
C5_3 C6_3 1.373(10) . ?
C6_3 C7_3 1.398(10) . ?
C7_3 H7_3 0.9300 . ?
C7_3 C8_3 1.396(10) . ?
C8_3 H8_3 0.9300 . ?
C8_3 C8A_3 1.393(10) . ?
C1_4 C_4 1.360(14) . ?
C1_4 C8A_4 1.407(10) . ?
C_4 H_4 0.9300 . ?
C_4 C3_4 1.392(14) . ?
C3_4 N4_4 1.382(10) . ?
N4_4 C4A_4 1.397(9) . ?
C4A_4 C5_4 1.383(9) . ?
C4A_4 C8A_4 1.408(9) . ?
C5_4 C6_4 1.378(9) . ?
C6_4 C7_4 1.398(9) . ?
C7_4 H7_4 0.9300 . ?
C7_4 C8_4 1.379(9) . ?
C8_4 H8_4 0.9300 . ?
C8_4 C8A_4 1.402(9) . ?
C1_5 C_5 1.367(11) . ?
C1_5 C8A_5 1.414(9) . ?
C_5 H_5 0.9300 . ?
C_5 C3_5 1.398(11) . ?
C3_5 N4_5 1.376(8) . ?
N4_5 C4A_5 1.406(8) . ?
C4A_5 C5_5 1.398(9) . ?
C4A_5 C8A_5 1.404(9) . ?
C5_5 C6_5 1.374(9) . ?
C6_5 C7_5 1.387(9) . ?
C7_5 H7_5 0.9300 . ?
C7_5 C8_5 1.366(8) . ?
C8_5 H8_5 0.9300 . ?
C8_5 C8A_5 1.405(8) . ?
C1_6 C_6 1.365(12) . ?
C1_6 C8A_6 1.404(9) . ?
C_6 H_6 0.9300 . ?
C_6 C3_6 1.379(12) . ?
C3_6 N4_6 1.377(9) . ?
N4_6 C4A_6 1.402(8) . ?
C4A_6 C5_6 1.404(9) . ?
C4A_6 C8A_6 1.404(9) . ?
C5_6 C6_6 1.389(10) . ?
C6_6 C7_6 1.401(9) . ?
C7_6 H7_6 0.9300 . ?
C7_6 C8_6 1.393(9) . ?
C8_6 H8_6 0.9300 . ?
C8_6 C8A_6 1.409(9) . ?
C1_7 C_7 1.366(12) . ?
C1_7 C8A_7 1.409(10) . ?
C_7 H_7 0.9300 . ?
C_7 C3_7 1.400(12) . ?
C3_7 N4_7 1.372(9) . ?
N4_7 C4A_7 1.411(9) . ?
C4A_7 C5_7 1.413(9) . ?
C4A_7 C8A_7 1.412(9) . ?
C5_7 C6_7 1.377(9) . ?
C6_7 C7_7 1.427(10) . ?
C7_7 H7_7 0.9300 . ?
C7_7 C8_7 1.391(9) . ?
C8_7 H8_7 0.9300 . ?
C8_7 C8A_7 1.410(9) . ?
C1_8 C_8 1.381(13) . ?
C1_8 C8A_8 1.401(9) . ?
C_8 H_8 0.9300 . ?
C_8 C3_8 1.406(13) . ?
C3_8 N4_8 1.379(9) . ?
N4_8 C4A_8 1.418(9) . ?
C4A_8 C5_8 1.412(9) . ?
C4A_8 C8A_8 1.408(9) . ?
C5_8 C6_8 1.382(10) . ?
C6_8 C7_8 1.392(10) . ?
C7_8 H7_8 0.9300 . ?
C7_8 C8_8 1.381(9) . ?
C8_8 H8_8 0.9300 . ?
C8_8 C8A_8 1.401(9) . ?
C1_9 C_9 1.397(13) . ?
C1_9 C8A_9 1.421(10) . ?
C_9 H_9 0.9300 . ?
C_9 C3_9 1.403(13) . ?
C3_9 N4_9 1.378(10) . ?
N4_9 C4A_9 1.403(9) . ?
C4A_9 C5_9 1.420(10) . ?
C4A_9 C8A_9 1.417(9) . ?
C5_9 C6_9 1.387(10) . ?
C6_9 C7_9 1.413(10) . ?
C7_9 H7_9 0.9300 . ?
C7_9 C8_9 1.397(10) . ?
C8_9 H8_9 0.9300 . ?
C8_9 C8A_9 1.420(9) . ?
C1_10 C_10 1.350(13) . ?
C1_10 C8A_10 1.423(10) . ?
C_10 H_10 0.9300 . ?
C_10 C3_10 1.424(12) . ?
C3_10 N4_10 1.380(9) . ?
N4_10 C4A_10 1.404(9) . ?
C4A_10 C5_10 1.402(10) . ?
C4A_10 C8A_10 1.403(9) . ?
C5_10 C6_10 1.393(10) . ?
C6_10 C7_10 1.384(10) . ?
C7_10 H7_10 0.9300 . ?
C7_10 C8_10 1.392(10) . ?
C8_10 H8_10 0.9300 . ?
C8_10 C8A_10 1.403(9) . ?
C1_11 C_11 1.387(14) . ?
C1_11 C8A_11 1.397(10) . ?
C_11 H_11 0.9300 . ?
C_11 C3_11 1.418(13) . ?
C3_11 N4_11 1.380(9) . ?
N4_11 C4A_11 1.386(8) . ?
C4A_11 C5_11 1.401(9) . ?
C4A_11 C8A_11 1.422(9) . ?
C5_11 C6_11 1.388(10) . ?
C6_11 C7_11 1.388(10) . ?
C7_11 H7_11 0.9300 . ?
C7_11 C8_11 1.383(10) . ?
C8_11 H8_11 0.9300 . ?
C8_11 C8A_11 1.407(10) . ?
C1_12 C_12 1.412(13) . ?
C1_12 C8A_12 1.403(9) . ?
C_12 H_12 0.9300 . ?
C_12 C3_12 1.406(13) . ?
C3_12 N4_12 1.383(9) . ?
N4_12 C4A_12 1.394(9) . ?
C4A_12 C5_12 1.422(9) . ?
C4A_12 C8A_12 1.417(9) . ?
C5_12 C6_12 1.395(9) . ?
C6_12 C7_12 1.422(9) . ?
C7_12 H7_12 0.9300 . ?
C7_12 C8_12 1.385(9) . ?
C8_12 H8_12 0.9300 . ?
C8_12 C8A_12 1.388(9) . ?
C1_13 C_13 1.368(14) . ?
C1_13 C8A_13 1.402(10) . ?
C_13 H_13 0.9300 . ?
C_13 C3_13 1.440(14) . ?
C3_13 N4_13 1.371(10) . ?
N4_13 C4A_13 1.399(9) . ?
C4A_13 C5_13 1.413(9) . ?
C4A_13 C8A_13 1.424(10) . ?
C5_13 C6_13 1.383(10) . ?
C6_13 C7_13 1.402(10) . ?
C7_13 H7_13 0.9300 . ?
C7_13 C8_13 1.388(10) . ?
C8_13 H8_13 0.9300 . ?
C8_13 C8A_13 1.398(10) . ?
C1_14 C_14 1.367(15) . ?
C1_14 C8A_14 1.408(10) . ?
C_14 H_14 0.9300 . ?
C_14 C3_14 1.418(15) . ?
C3_14 N4_14 1.370(10) . ?
N4_14 C4A_14 1.413(9) . ?
C4A_14 C5_14 1.427(10) . ?
C4A_14 C8A_14 1.402(10) . ?
C5_14 C6_14 1.393(10) . ?
C6_14 C7_14 1.414(10) . ?
C7_14 H7_14 0.9300 . ?
C7_14 C8_14 1.369(9) . ?
C8_14 H8_14 0.9300 . ?
C8_14 C8A_14 1.404(9) . ?
C1_15 C_15 1.362(15) . ?
C1_15 C8A_15 1.405(11) . ?
C_15 H_15 0.9300 . ?
C_15 C3_15 1.401(15) . ?
C3_15 N4_15 1.375(11) . ?
N4_15 C4A_15 1.412(10) . ?
C4A_15 C5_15 1.387(11) . ?
C4A_15 C8A_15 1.414(10) . ?
C5_15 C6_15 1.382(11) . ?
C6_15 C7_15 1.400(11) . ?
C7_15 H7_15 0.9300 . ?
C7_15 C8_15 1.393(11) . ?
C8_15 H8_15 0.9300 . ?
C8_15 C8A_15 1.402(10) . ?
C1_16 C_16 1.371(19) . ?
C1_16 C8A_16 1.411(11) . ?
C_16 H_16 0.9300 . ?
C_16 C3_16 1.419(16) . ?
C3_16 N4_16 1.378(10) . ?
N4_16 C4A_16 1.400(10) . ?
C4A_16 C5_16 1.420(10) . ?
C4A_16 C8A_16 1.407(11) . ?
C5_16 C6_16 1.369(11) . ?
C6_16 C7_16 1.403(10) . ?
C7_16 H7_16 0.9300 . ?
C7_16 C8_16 1.380(11) . ?
C8_16 H8_16 0.9300 . ?
C8_16 C8A_16 1.403(11) . ?
C1_17 H1_17 0.9300 . ?
C1_17 C2_17 1.388(10) . ?
C1_17 C6_17 1.359(10) . ?
C2_17 H2_17 0.9300 . ?
C2_17 C3_17 1.373(10) . ?
C3_17 H3_17 0.9300 . ?
C3_17 C4_17 1.380(11) . ?
C4_17 C5_17 1.404(11) . ?
C5_17 H5_17 0.9300 . ?
C5_17 C6_17 1.421(10) . ?
C6_17 H6_17 0.9300 . ?
C1_18 C2_18 1.364(10) . ?
C1_18 C6_18 1.379(10) . ?
C2_18 H2_18 0.9300 . ?
C2_18 C3_18 1.382(10) . ?
C3_18 H3_18 0.9300 . ?
C3_18 C4_18 1.347(10) . ?
C4_18 H4_18 0.9300 . ?
C4_18 C5_18 1.378(10) . ?
C5_18 H5_18 0.9300 . ?
C5_18 C6_18 1.393(10) . ?
C6_18 H6_18 0.9300 . ?
C1_19 H1_19 0.9300 . ?
C1_19 C2_19 1.379(12) . ?
C1_19 C6_19 1.383(12) . ?
C2_19 C3_19 1.386(12) . ?
C3_19 H3_19 0.9300 . ?
C3_19 C4_19 1.387(12) . ?
C4_19 H4_19 0.9300 . ?
C4_19 C5_19 1.372(11) . ?
C5_19 H5_19 0.9300 . ?
C5_19 C6_19 1.378(12) . ?
C6_19 H6_19 0.9300 . ?
C1_20 H1_20 0.9300 . ?
C1_20 C2_20 1.384(10) . ?
C1_20 C6_20 1.392(11) . ?
C2_20 H2_20 0.9300 . ?
C2_20 C3_20 1.355(11) . ?
C3_20 H3_20 0.9300 . ?
C3_20 C4_20 1.361(11) . ?
C4_20 H4_20 0.9300 . ?
C4_20 C5_20 1.369(11) . ?
C5_20 H5_20 0.9300 . ?
C5_20 C6_20 1.389(11) . ?

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
C1_5 O006 C04I 119.8(10) . . ?
C1_6 O00D C046 120.5(11) . . ?
C01N N00H H00H 114.5 . . ?
C01N N00H C6_5 130.9(11) . . ?
C6_5 N00H H00H 114.5 . . ?
C1_7 O00I C059 119.6(12) . . ?
C01X N00J H00J 116.1 . . ?
C01X N00J C6_4 127.8(12) . . ?
C6_4 N00J H00J 116.1 . . ?
C1_12 O00L C05L 117.6(13) . . ?
C019 N00N H00N 118.3 . . ?
C019 N00N C6_13 123.4(17) . . ?
C6_13 N00N H00N 118.3 . . ?
C02V N00O H00O 115.4 . . ?
C02V N00O C6_1 129.2(12) . . ?
C6_1 N00O H00O 115.4 . . ?
C029 N00W H00W 114.5 . . ?
C6_6 N00W H00W 114.5 . . ?
C6_6 N00W C029 131.1(13) . . ?
C01K N00Z H00Z 118.0 . . ?
C6_8 N00Z H00Z 118.0 . . ?
C6_8 N00Z C01K 123.9(15) . . ?
C1_2 O013 C04T 113(2) . . ?
C1_13 O016 C03X 111.4(11) . . ?
C02F N018 C6_7 122.9(16) . . ?
N00N C019 C3_12 110.7(19) . . ?
O01B C019 N00N 133(2) . . ?
O01B C019 C3_12 117(2) . . ?
C1_1 O01J C070 123.6(15) . . ?
N00Z C01K C3_1 118.3(15) . . ?
O010 C01K N00Z 126.7(18) . . ?
O010 C01K C3_1 115.0(19) . . ?
N00H C01N C3_6 112.8(14) . . ?
O00R C01N N00H 127.0(14) . . ?
O00R C01N C3_6 120.0(14) . . ?
C01Y N01O H01O 118.0 . . ?
C6_11 N01O H01O 118.0 . . ?
C6_11 N01O C01Y 124.0(15) . . ?
C10 N01S H01S 118.5 . . ?
C10 N01S C6_14 123.0(17) . . ?
C6_14 N01S H01S 118.5 . . ?
O00F C01X N00J 124.9(15) . . ?
O00F C01X C3_5 126.4(16) . . ?
N00J C01X C3_5 108.5(14) . . ?
O00G C01Y N01O 123.1(16) . . ?
O00G C01Y C3_10 119.1(19) . . ?
N01O C01Y C3_10 117.4(18) . . ?
C1_9 O024 C064 117.9(15) . . ?
C02Z N026 H026 118.3 . . ?
C6_9 N026 H026 118.3 . . ?
C6_9 N026 C02Z 123.4(15) . . ?
O00Q C029 N00W 122.5(15) . . ?
O00Q C029 C3_7 115.6(16) . . ?
N00W C029 C3_7 121.9(13) . . ?
C1_4 O02A C06T 114.0(14) . . ?
N018 C02F O01T 132.8(19) . . ?
N018 C02F C3_8 111(2) . . ?
O01T C02F C3_8 116(2) . . ?
C1_10 O02J C05Z 127.2(13) . . ?
O00M C02V N00O 126.3(17) . . ?
O00M C02V C3_2 124.7(17) . . ?
N00O C02V C3_2 108.7(17) . . ?
O015 C02Z N026 134(2) . . ?
O015 C02Z C3_13 118(2) . . ?
N026 C02Z C3_13 107.1(19) . . ?
C7 N03P H03P 114.7 . . ?
C6_12 N03P H03P 114.7 . . ?
C6_12 N03P C7 130.5(13) . . ?
C37 N03S H03S 114.3 . . ?
C6_2 N03S H03S 114.2 . . ?
C6_2 N03S C37 131.5(16) . . ?
O016 C03X H03A 111.2 . . ?
O016 C03X H03B 111.2 . . ?
O016 C03X C06B 102.7(14) . . ?
H03A C03X H03B 109.1 . . ?
C06B C03X H03A 111.2 . . ?
C06B C03X H03B 111.2 . . ?
O00D C046 H04A 110.4 . . ?
O00D C046 H04B 110.5 . . ?
O00D C046 C05U 106.4(13) . . ?
H04A C046 H04B 108.6 . . ?
C05U C046 H04A 110.4 . . ?
C05U C046 H04B 110.5 . . ?
O006 C04I H04C 110.3 . . ?
O006 C04I H04D 110.3 . . ?
O006 C04I C04M 107.0(10) . . ?
H04C C04I H04D 108.6 . . ?
C04M C04I H04C 110.3 . . ?
C04M C04I H04D 110.3 . . ?
C04I C04M H04M 114.7 . . ?
C04I C04M C06J 100.3(14) . . ?
C04I C04M C07K 102.1(11) . . ?
C06J C04M H04M 114.7 . . ?
C07K C04M H04M 114.8 . . ?
C07K C04M C06J 108.5(12) . . ?
O013 C04T H04E 106.7 . . ?
O013 C04T H04F 106.7 . . ?
O013 C04T C06P 122(2) . . ?
H04E C04T H04F 106.6 . . ?
C06P C04T H04E 106.7 . . ?
C06P C04T H04F 106.7 . . ?
C13 N053 H053 121.9 . . ?
C13 N053 C6_15 116.3(18) . . ?
C6_15 N053 H053 121.9 . . ?
O00I C059 H05A 110.5 . . ?
O00I C059 H05B 110.5 . . ?
O00I C059 C076 106.2(15) . . ?
H05A C059 H05B 108.7 . . ?
C076 C059 H05A 110.5 . . ?
C076 C059 H05B 110.5 . . ?
C05S N05J C6_3 126.7(18) . . ?
O00L C05L H05C 110.3 . . ?
O00L C05L H05D 110.3 . . ?
O00L C05L C06G 107.1(13) . . ?
H05C C05L H05D 108.6 . . ?
C06G C05L H05C 110.3 . . ?
C06G C05L H05D 110.3 . . ?
N05J C05S C3_4 115.7(19) . . ?
O05R C05S N05J 128(2) . . ?
O05R C05S C3_4 115(2) . . ?
C046 C05U H05U 107.1 . . ?
C046 C05U C06S 110.2(15) . . ?
C046 C05U C07P 113.0(15) . . ?
C06S C05U H05U 107.1 . . ?
C06S C05U C07P 111.8(15) . . ?
C07P C05U H05U 107.1 . . ?
N060 C05W C3_14 116.4(16) . . ?
O067 C05W N060 120.9(18) . . ?
O067 C05W C3_14 122.6(18) . . ?
O02J C05Z H05E 109.3 . . ?
O02J C05Z H05F 109.3 . . ?
H05E C05Z H05F 107.9 . . ?
C072 C05Z O02J 111.8(14) . . ?
C072 C05Z H05E 109.3 . . ?
C072 C05Z H05F 109.3 . . ?
C05W N060 H060 115.1 . . ?
C05W N060 C6_16 129.9(15) . . ?
C6_16 N060 H060 115.1 . . ?
O024 C064 H06L 111.8 . . ?
O024 C064 H06M 111.8 . . ?
O024 C064 C06W 100.0(15) . . ?
H06L C064 H06M 109.5 . . ?
C06W C064 H06L 111.8 . . ?
C06W C064 H06M 111.8 . . ?
C03X C06B H06N 109.5 . . ?
C03X C06B C079 114.3(15) . . ?
C03X C06B C07N 110.0(15) . . ?
C079 C06B H06N 109.6 . . ?
C079 C06B C07N 103.7(14) . . ?
C07N C06B H06N 109.5 . . ?
C05L C06G H06O 112.1 . . ?
C05L C06G C07A 103.4(16) . . ?
C05L C06G C36 96.4(14) . . ?
C07A C06G H06O 112.1 . . ?
C07A C06G C36 119(2) . . ?
C36 C06G H06O 112.1 . . ?
C04M C06J H06A 109.5 . . ?
C04M C06J H06B 109.5 . . ?
C04M C06J H06C 109.5 . . ?
H06A C06J H06B 109.5 . . ?
H06A C06J H06C 109.5 . . ?
H06B C06J H06C 109.5 . . ?
C04T C06P H06P 104.2 . . ?
C04T C06P C06U 123.0(17) . . ?
C04T C06P C07B 114.4(16) . . ?
C06U C06P H06P 104.2 . . ?
C07B C06P H06P 104.2 . . ?
C07B C06P C06U 104.8(13) . . ?
C05U C06S H06D 109.5 . . ?
C05U C06S H06E 109.5 . . ?
C05U C06S H06F 109.5 . . ?
H06D C06S H06E 109.5 . . ?
H06D C06S H06F 109.5 . . ?
H06E C06S H06F 109.5 . . ?
O02A C06T H06G 111.6 . . ?
O02A C06T H06H 111.6 . . ?
H06G C06T H06H 109.4 . . ?
C07E C06T O02A 101.0(15) . . ?
C07E C06T H06G 111.6 . . ?
C07E C06T H06H 111.6 . . ?
C06P C06U H06I 109.5 . . ?
C06P C06U H06J 109.5 . . ?
C06P C06U H06K 109.5 . . ?
H06I C06U H06J 109.5 . . ?
H06I C06U H06K 109.5 . . ?
H06J C06U H06K 109.5 . . ?
C064 C06W H06W 109.8 . . ?
C064 C06W C087 114.9(19) . . ?
C087 C06W H06W 109.8 . . ?
C090 C06W C064 93.2(19) . . ?
C090 C06W H06W 109.8 . . ?
C090 C06W C087 118(2) . . ?
O01J C070 H07A 109.3 . . ?
O01J C070 H07B 109.3 . . ?
O01J C070 C8 111.7(15) . . ?
H07A C070 H07B 108.0 . . ?
C8 C070 H07A 109.3 . . ?
C8 C070 H07B 109.3 . . ?
C05Z C072 H072 107.0 . . ?
C05Z C072 C24 104(2) . . ?
C05Z C072 C81 92.3(17) . . ?
C24 C072 H072 107.0 . . ?
C81 C072 H072 107.0 . . ?
C81 C072 C24 136(3) . . ?
C059 C076 H076 114.7 . . ?
C08F C076 C059 105(2) . . ?
C08F C076 H076 114.7 . . ?
C08I C076 C059 104.2(16) . . ?
C08I C076 H076 114.7 . . ?
C08I C076 C08F 102.5(18) . . ?
C06B C079 H07U 109.5 . . ?
C06B C079 H07V 109.5 . . ?
C06B C079 H07W 109.5 . . ?
H07U C079 H07V 109.5 . . ?
H07U C079 H07W 109.5 . . ?
H07V C079 H07W 109.5 . . ?
C06G C07A H07X 109.5 . . ?
C06G C07A H07Y 109.5 . . ?
C06G C07A H 109.5 . . ?
H07X C07A H07Y 109.5 . . ?
H07X C07A H 109.5 . . ?
H07Y C07A H 109.5 . . ?
C06P C07B H07C 109.5 . . ?
C06P C07B H07D 109.5 . . ?
C06P C07B H07E 109.5 . . ?
H07C C07B H07D 109.5 . . ?
H07C C07B H07E 109.5 . . ?
H07D C07B H07E 109.5 . . ?
C06T C07E H07F 110.0 . . ?
C06T C07E C07O 104.7(18) . . ?
C06T C07E C07V 116.2(17) . . ?
C07O C07E H07F 110.0 . . ?
C07O C07E C07V 105.5(16) . . ?
C07V C07E H07F 110.0 . . ?
H07G C07G H07H 106.8 . . ?
O65 C07G H07G 107.2 . . ?
O65 C07G H07H 107.2 . . ?
C168 C07G H07G 107.2 . . ?
C168 C07G H07H 107.2 . . ?
C168 C07G O65 121(2) . . ?
C04M C07K H07I 109.5 . . ?
C04M C07K H07J 109.5 . . ?
C04M C07K H07K 109.5 . . ?
H07I C07K H07J 109.5 . . ?
H07I C07K H07K 109.5 . . ?
H07J C07K H07K 109.5 . . ?
C06B C07N H07Z 109.5 . . ?
C06B C07N HA 109.5 . . ?
C06B C07N HB 109.5 . . ?
H07Z C07N HA 109.5 . . ?
H07Z C07N HB 109.5 . . ?
HA C07N HB 109.5 . . ?
C07E C07O H07L 109.5 . . ?
C07E C07O H07M 109.5 . . ?
C07E C07O H07N 109.5 . . ?
H07L C07O H07M 109.5 . . ?
H07L C07O H07N 109.5 . . ?
H07M C07O H07N 109.5 . . ?
C05U C07P H07O 109.5 . . ?
C05U C07P H07P 109.5 . . ?
C05U C07P H07Q 109.5 . . ?
H07O C07P H07P 109.5 . . ?
H07O C07P H07Q 109.5 . . ?
H07P C07P H07Q 109.5 . . ?
C07E C07V H07R 109.5 . . ?
C07E C07V H07S 109.5 . . ?
C07E C07V H07T 109.5 . . ?
H07R C07V H07S 109.5 . . ?
H07R C07V H07T 109.5 . . ?
H07S C07V H07T 109.5 . . ?
H08A C080 H08B 109.5 . . ?
H08A C080 H08C 109.5 . . ?
H08B C080 H08C 109.5 . . ?
C8 C080 H08A 109.5 . . ?
C8 C080 H08B 109.5 . . ?
C8 C080 H08C 109.4 . . ?
C06W C087 H08J 109.5 . . ?
C06W C087 H08K 109.5 . . ?
C06W C087 H08L 109.5 . . ?
H08J C087 H08K 109.5 . . ?
H08J C087 H08L 109.5 . . ?
H08K C087 H08L 109.5 . . ?
C1_14 O08A C58 116(2) . . ?
C076 C08F H08D 109.5 . . ?
C076 C08F H08E 109.5 . . ?
C076 C08F H08F 109.5 . . ?
H08D C08F H08E 109.5 . . ?
H08D C08F H08F 109.5 . . ?
H08E C08F H08F 109.5 . . ?
C076 C08I H08G 109.5 . . ?
C076 C08I H08H 109.5 . . ?
C076 C08I H08I 109.5 . . ?
H08G C08I H08H 109.5 . . ?
H08G C08I H08I 109.5 . . ?
H08H C08I H08I 109.5 . . ?
H08M C08R H08N 109.5 . . ?
H08M C08R H08O 109.5 . . ?
H08N C08R H08O 109.5 . . ?
C92 C08R H08M 109.5 . . ?
C92 C08R H08N 109.5 . . ?
C92 C08R H08O 109.5 . . ?
C06W C090 H09A 109.5 . . ?
C06W C090 H09B 109.5 . . ?
C06W C090 H09C 109.5 . . ?
H09A C090 H09B 109.5 . . ?
H09A C090 H09C 109.5 . . ?
H09B C090 H09C 109.5 . . ?
C1 N6 H6 118.2 . . ?
C6_10 N6 H6 118.2 . . ?
C6_10 N6 C1 123.6(15) . . ?
O01R C7 N03P 126.0(18) . . ?
O01R C7 C3_11 123(2) . . ?
N03P C7 C3_11 111.4(17) . . ?
N01S C10 C3_9 118(2) . . ?
O01V C10 N01S 126(2) . . ?
O01V C10 C3_9 115(2) . . ?
O04U C37 N03S 124(2) . . ?
O04U C37 C3_3 121.0(19) . . ?
C3_3 C37 N03S 113.5(18) . . ?
C08R C92 H92 119.3 . . ?
C08R C92 C51 98(3) . . ?
C08R C92 C58 95(2) . . ?
C51 C92 H92 119.3 . . ?
C51 C92 C58 102(3) . . ?
C58 C92 H92 119.3 . . ?
O048 C1 N6 132(2) . . ?
O048 C1 C3_15 121(2) . . ?
N6 C1 C3_15 107.0(19) . . ?
C072 C24 H24A 109.5 . . ?
C072 C24 H24B 109.5 . . ?
C072 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C06G C36 H36A 109.5 . . ?
C06G C36 H36B 109.5 . . ?
C06G C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C072 C81 H81A 109.5 . . ?
C072 C81 H81B 109.5 . . ?
C072 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C070 C8 H8 107.2 . . ?
C080 C8 C070 106.8(17) . . ?
C080 C8 H8 107.2 . . ?
C080 C8 C44 120(2) . . ?
C44 C8 C070 108(2) . . ?
C44 C8 H8 107.2 . . ?
C8 C44 H44A 109.6 . . ?
C8 C44 H44B 109.7 . . ?
C8 C44 H44C 109.6 . . ?
H44A C44 H44B 109.3 . . ?
H44A C44 H44C 109.3 . . ?
H44B C44 H44C 109.3 . . ?
C92 C51 H51A 109.5 . . ?
C92 C51 H51B 109.5 . . ?
C92 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O08A C58 C92 100(3) . . ?
O08A C58 H58A 111.7 . . ?
O08A C58 H58B 111.7 . . ?
C92 C58 H58A 111.7 . . ?
C92 C58 H58B 111.7 . . ?
H58A C58 H58B 109.5 . . ?
C1_3 O65 C07G 114.1(18) . . ?
O141 C13 N053 121(2) . . ?
O141 C13 C3_16 125(3) . . ?
C3_16 C13 N053 103.3(19) . . ?
C07G C168 H168 97.9 . . ?
C07G C168 C60 137(3) . . ?
C07G C168 C2 102(3) . . ?
C60 C168 H168 97.9 . . ?
C2 C168 H168 97.8 . . ?
C2 C168 C60 115(3) . . ?
C168 C60 H60A 109.4 . . ?
C168 C60 H60B 109.5 . . ?
C168 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C168 C2 H2A 113.6 . . ?
C168 C2 H2B 113.6 . . ?
C168 C2 H2C 113.4 . . ?
H2A C2 H2B 105.1 . . ?
H2A C2 H2C 105.2 . . ?
H2B C2 H2C 105.1 . . ?
O01J C1_1 C_1 125.2(14) . . ?
O01J C1_1 C8A_1 119.1(14) . . ?
C_1 C1_1 C8A_1 115.5(14) . . ?
C1_1 C_1 H_1 117.2 . . ?
C1_1 C_1 C3_1 125.5(14) . . ?
C3_1 C_1 H_1 117.2 . . ?
C_1 C3_1 C01K 128.8(14) . . ?
N4_1 C3_1 C01K 111.2(13) . . ?
N4_1 C3_1 C_1 119.9(12) . . ?
C3_1 N4_1 C4A_1 115.8(10) . . ?
N4_1 C4A_1 C5_1 117.5(10) . . ?
N4_1 C4A_1 C8A_1 122.0(9) . . ?
C5_1 C4A_1 C8A_1 120.5(10) . . ?
F005 C5_1 C4A_1 120.8(10) . . ?
F005 C5_1 C6_1 118.6(10) . . ?
C6_1 C5_1 C4A_1 120.6(11) . . ?
C5_1 C6_1 N00O 117.5(11) . . ?
C5_1 C6_1 C7_1 120.1(11) . . ?
C7_1 C6_1 N00O 122.4(11) . . ?
C6_1 C7_1 H7_1 120.4 . . ?
C8_1 C7_1 C6_1 119.2(10) . . ?
C8_1 C7_1 H7_1 120.4 . . ?
C7_1 C8_1 H8_1 119.1 . . ?
C8A_1 C8_1 C7_1 121.7(10) . . ?
C8A_1 C8_1 H8_1 119.1 . . ?
C4A_1 C8A_1 C1_1 121.0(11) . . ?
C8_1 C8A_1 C1_1 120.8(11) . . ?
C8_1 C8A_1 C4A_1 117.8(10) . . ?
O013 C1_2 C_2 125.6(14) . . ?
O013 C1_2 C8A_2 113.4(14) . . ?
C_2 C1_2 C8A_2 121.0(13) . . ?
C1_2 C_2 H_2 121.1 . . ?
C1_2 C_2 C3_2 117.7(13) . . ?
C3_2 C_2 H_2 121.1 . . ?
C_2 C3_2 C02V 120.9(14) . . ?
N4_2 C3_2 C02V 117.1(14) . . ?
N4_2 C3_2 C_2 121.9(12) . . ?
C4A_2 N4_2 C3_2 118.4(10) . . ?
N4_2 C4A_2 C5_2 118.8(11) . . ?
N4_2 C4A_2 C8A_2 121.9(9) . . ?
C5_2 C4A_2 C8A_2 119.3(10) . . ?
F00C C5_2 C4A_2 118.6(11) . . ?
F00C C5_2 C6_2 119.4(12) . . ?
C6_2 C5_2 C4A_2 122.0(12) . . ?
N03S C6_2 C5_2 116.6(13) . . ?
N03S C6_2 C7_2 124.2(13) . . ?
C5_2 C6_2 C7_2 119.1(12) . . ?
C6_2 C7_2 H7_2 120.8 . . ?
C8_2 C7_2 C6_2 118.3(12) . . ?
C8_2 C7_2 H7_2 120.8 . . ?
C7_2 C8_2 H8_2 118.2 . . ?
C7_2 C8_2 C8A_2 123.5(12) . . ?
C8A_2 C8_2 H8_2 118.2 . . ?
C1_2 C8A_2 C4A_2 118.6(11) . . ?
C1_2 C8A_2 C8_2 123.4(12) . . ?
C4A_2 C8A_2 C8_2 117.5(10) . . ?
C_3 C1_3 O65 123.2(19) . . ?
C_3 C1_3 C8A_3 123.6(16) . . ?
C8A_3 C1_3 O65 107.6(16) . . ?
C1_3 C_3 H_3 120.9 . . ?
C1_3 C_3 C3_3 118.3(17) . . ?
C3_3 C_3 H_3 120.9 . . ?
C_3 C3_3 C37 123.5(17) . . ?
N4_3 C3_3 C37 116.3(15) . . ?
N4_3 C3_3 C_3 117.1(14) . . ?
C3_3 N4_3 C4A_3 122.4(13) . . ?
N4_3 C4A_3 C5_3 120.8(11) . . ?
N4_3 C4A_3 C8A_3 120.2(10) . . ?
C8A_3 C4A_3 C5_3 118.4(11) . . ?
F02K C5_3 C4A_3 119.1(12) . . ?
F02K C5_3 C6_3 118.4(12) . . ?
C6_3 C5_3 C4A_3 120.8(12) . . ?
N05J C6_3 C7_3 125.2(15) . . ?
C5_3 C6_3 N05J 115.0(14) . . ?
C5_3 C6_3 C7_3 119.5(12) . . ?
C6_3 C7_3 H7_3 120.2 . . ?
C8_3 C7_3 C6_3 119.7(12) . . ?
C8_3 C7_3 H7_3 120.2 . . ?
C7_3 C8_3 H8_3 120.2 . . ?
C7_3 C8_3 C8A_3 119.6(12) . . ?
C8A_3 C8_3 H8_3 120.2 . . ?
C4A_3 C8A_3 C1_3 115.6(12) . . ?
C4A_3 C8A_3 C8_3 119.7(11) . . ?
C8_3 C8A_3 C1_3 123.2(13) . . ?
O02A C1_4 C_4 126.1(14) . . ?
O02A C1_4 C8A_4 117.6(14) . . ?
C_4 C1_4 C8A_4 116.3(13) . . ?
C1_4 C_4 H_4 117.4 . . ?
C1_4 C_4 C3_4 125.2(15) . . ?
C3_4 C_4 H_4 117.4 . . ?
C_4 C3_4 C05S 130.8(16) . . ?
N4_4 C3_4 C05S 111.3(16) . . ?
N4_4 C3_4 C_4 117.8(14) . . ?
C3_4 N4_4 C4A_4 119.0(11) . . ?
N4_4 C4A_4 C8A_4 120.9(10) . . ?
C5_4 C4A_4 N4_4 119.1(10) . . ?
C5_4 C4A_4 C8A_4 119.6(10) . . ?
F00E C5_4 C4A_4 116.3(10) . . ?
F00E C5_4 C6_4 122.7(11) . . ?
C4A_4 C5_4 C6_4 121.0(11) . . ?
C5_4 C6_4 N00J 117.9(11) . . ?
C5_4 C6_4 C7_4 119.8(11) . . ?
C7_4 C6_4 N00J 122.2(11) . . ?
C6_4 C7_4 H7_4 120.1 . . ?
C8_4 C7_4 C6_4 119.8(11) . . ?
C8_4 C7_4 H7_4 120.1 . . ?
C7_4 C8_4 H8_4 119.7 . . ?
C7_4 C8_4 C8A_4 120.6(10) . . ?
C8A_4 C8_4 H8_4 119.7 . . ?
C1_4 C8A_4 C4A_4 119.9(11) . . ?
C8_4 C8A_4 C1_4 121.0(11) . . ?
C8_4 C8A_4 C4A_4 118.8(10) . . ?
O006 C1_5 C_5 124.3(10) . . ?
O006 C1_5 C8A_5 118.1(10) . . ?
C_5 C1_5 C8A_5 117.5(11) . . ?
C1_5 C_5 H_5 119.1 . . ?
C1_5 C_5 C3_5 121.8(11) . . ?
C3_5 C_5 H_5 119.1 . . ?
C_5 C3_5 C01X 119.3(11) . . ?
N4_5 C3_5 C01X 118.0(12) . . ?
N4_5 C3_5 C_5 122.5(10) . . ?
C3_5 N4_5 C4A_5 116.1(8) . . ?
C5_5 C4A_5 N4_5 117.9(9) . . ?
C8A_5 C4A_5 N4_5 122.2(8) . . ?
C8A_5 C4A_5 C5_5 119.9(9) . . ?
F001 C5_5 C4A_5 118.8(9) . . ?
F001 C5_5 C6_5 120.2(9) . . ?
C6_5 C5_5 C4A_5 120.2(10) . . ?
C5_5 C6_5 N00H 115.8(10) . . ?
C5_5 C6_5 C7_5 120.4(9) . . ?
C7_5 C6_5 N00H 123.6(9) . . ?
C6_5 C7_5 H7_5 120.2 . . ?
C8_5 C7_5 C6_5 119.6(9) . . ?
C8_5 C7_5 H7_5 120.2 . . ?
C7_5 C8_5 H8_5 119.1 . . ?
C7_5 C8_5 C8A_5 121.7(9) . . ?
C8A_5 C8_5 H8_5 119.1 . . ?
C4A_5 C8A_5 C1_5 119.9(9) . . ?
C4A_5 C8A_5 C8_5 117.9(8) . . ?
C8_5 C8A_5 C1_5 122.3(9) . . ?
O00D C1_6 C_6 123.8(11) . . ?
O00D C1_6 C8A_6 117.0(11) . . ?
C_6 C1_6 C8A_6 119.1(11) . . ?
C1_6 C_6 H_6 119.7 . . ?
C1_6 C_6 C3_6 120.6(11) . . ?
C3_6 C_6 H_6 119.7 . . ?
C_6 C3_6 C01N 123.8(12) . . ?
N4_6 C3_6 C01N 113.6(11) . . ?
N4_6 C3_6 C_6 122.6(11) . . ?
C3_6 N4_6 C4A_6 117.4(9) . . ?
N4_6 C4A_6 C8A_6 120.5(9) . . ?
C5_6 C4A_6 N4_6 118.6(9) . . ?
C5_6 C4A_6 C8A_6 120.9(9) . . ?
F002 C5_6 C4A_6 119.1(10) . . ?
F002 C5_6 C6_6 120.3(10) . . ?
C6_6 C5_6 C4A_6 120.6(11) . . ?
N00W C6_6 C5_6 114.3(11) . . ?
N00W C6_6 C7_6 126.7(12) . . ?
C5_6 C6_6 C7_6 119.0(10) . . ?
C6_6 C7_6 H7_6 119.7 . . ?
C6_6 C7_6 C8_6 120.7(10) . . ?
C8_6 C7_6 H7_6 119.7 . . ?
C7_6 C8_6 H8_6 119.6 . . ?
C7_6 C8_6 C8A_6 120.8(9) . . ?
C8A_6 C8_6 H8_6 119.6 . . ?
C4A_6 C8A_6 C1_6 119.8(10) . . ?
C4A_6 C8A_6 C8_6 118.0(9) . . ?
C8_6 C8A_6 C1_6 122.2(10) . . ?
O00I C1_7 C_7 122.5(12) . . ?
O00I C1_7 C8A_7 117.1(12) . . ?
C_7 C1_7 C8A_7 120.3(12) . . ?
C1_7 C_7 H_7 120.2 . . ?
C1_7 C_7 C3_7 119.5(12) . . ?
C3_7 C_7 H_7 120.2 . . ?
C_7 C3_7 C029 126.8(13) . . ?
N4_7 C3_7 C029 110.0(12) . . ?
N4_7 C3_7 C_7 123.1(11) . . ?
C3_7 N4_7 C4A_7 117.0(9) . . ?
N4_7 C4A_7 C8A_7 121.3(9) . . ?
C5_7 C4A_7 N4_7 119.1(10) . . ?
C5_7 C4A_7 C8A_7 119.6(9) . . ?
F009 C5_7 C4A_7 117.4(10) . . ?
F009 C5_7 C6_7 120.9(10) . . ?
C6_7 C5_7 C4A_7 121.6(11) . . ?
N018 C6_7 C7_7 128.6(12) . . ?
C5_7 C6_7 N018 112.0(12) . . ?
C5_7 C6_7 C7_7 119.3(11) . . ?
C6_7 C7_7 H7_7 120.5 . . ?
C8_7 C7_7 C6_7 119.0(10) . . ?
C8_7 C7_7 H7_7 120.5 . . ?
C7_7 C8_7 H8_7 119.0 . . ?
C7_7 C8_7 C8A_7 122.0(10) . . ?
C8A_7 C8_7 H8_7 119.0 . . ?
C4A_7 C8A_7 C1_7 118.7(10) . . ?
C8_7 C8A_7 C1_7 123.0(11) . . ?
C8_7 C8A_7 C4A_7 118.3(10) . . ?
C_8 C1_8 O2 116.6(14) . . ?
C_8 C1_8 C8A_8 115.3(13) . . ?
C8A_8 C1_8 O2 128.1(14) . . ?
C1_8 C_8 H_8 119.2 . . ?
C1_8 C_8 C3_8 121.7(13) . . ?
C3_8 C_8 H_8 119.2 . . ?
C_8 C3_8 C02F 125.5(16) . . ?
N4_8 C3_8 C02F 110.7(16) . . ?
N4_8 C3_8 C_8 123.8(12) . . ?
C3_8 N4_8 C4A_8 115.1(10) . . ?
C5_8 C4A_8 N4_8 116.8(10) . . ?
C8A_8 C4A_8 N4_8 120.6(9) . . ?
C8A_8 C4A_8 C5_8 122.6(10) . . ?
F3 C5_8 C4A_8 118.5(11) . . ?
F3 C5_8 C6_8 122.0(11) . . ?
C6_8 C5_8 C4A_8 119.5(11) . . ?
N00Z C6_8 C5_8 121.0(12) . . ?
N00Z C6_8 C7_8 121.6(12) . . ?
C5_8 C6_8 C7_8 117.4(11) . . ?
C6_8 C7_8 H7_8 118.1 . . ?
C8_8 C7_8 C6_8 123.9(11) . . ?
C8_8 C7_8 H7_8 118.1 . . ?
C7_8 C8_8 H8_8 120.2 . . ?
C7_8 C8_8 C8A_8 119.7(11) . . ?
C8A_8 C8_8 H8_8 120.2 . . ?
C1_8 C8A_8 C4A_8 123.3(11) . . ?
C8_8 C8A_8 C1_8 119.9(11) . . ?
C8_8 C8A_8 C4A_8 116.7(10) . . ?
O024 C1_9 C_9 123.8(14) . . ?
O024 C1_9 C8A_9 118.2(14) . . ?
C_9 C1_9 C8A_9 117.8(13) . . ?
C1_9 C_9 H_9 119.1 . . ?
C1_9 C_9 C3_9 121.7(14) . . ?
C3_9 C_9 H_9 119.1 . . ?
C_9 C3_9 C10 124.7(16) . . ?
N4_9 C3_9 C10 114.0(16) . . ?
N4_9 C3_9 C_9 121.3(13) . . ?
C3_9 N4_9 C4A_9 117.8(11) . . ?
N4_9 C4A_9 C5_9 118.6(10) . . ?
N4_9 C4A_9 C8A_9 122.0(9) . . ?
C8A_9 C4A_9 C5_9 119.4(10) . . ?
F007 C5_9 C4A_9 120.1(12) . . ?
F007 C5_9 C6_9 118.6(12) . . ?
C6_9 C5_9 C4A_9 121.1(12) . . ?
N026 C6_9 C5_9 113.5(13) . . ?
N026 C6_9 C7_9 128.1(13) . . ?
C5_9 C6_9 C7_9 118.3(12) . . ?
C6_9 C7_9 H7_9 118.7 . . ?
C8_9 C7_9 C6_9 122.7(12) . . ?
C8_9 C7_9 H7_9 118.7 . . ?
C7_9 C8_9 H8_9 120.9 . . ?
C7_9 C8_9 C8A_9 118.2(11) . . ?
C8A_9 C8_9 H8_9 120.9 . . ?
C1_9 C8A_9 C4A_9 119.1(11) . . ?
C8_9 C8A_9 C1_9 120.7(11) . . ?
C8_9 C8A_9 C4A_9 120.1(10) . . ?
O02J C1_10 C_10 122.8(13) . . ?
O02J C1_10 C8A_10 117.4(13) . . ?
C_10 C1_10 C8A_10 119.8(13) . . ?
C1_10 C_10 H_10 119.3 . . ?
C1_10 C_10 C3_10 121.4(12) . . ?
C3_10 C_10 H_10 119.3 . . ?
C_10 C3_10 C01Y 123.7(14) . . ?
N4_10 C3_10 C01Y 115.5(14) . . ?
N4_10 C3_10 C_10 120.7(11) . . ?
C3_10 N4_10 C4A_10 117.1(10) . . ?
N4_10 C4A_10 C8A_10 122.9(9) . . ?
C5_10 C4A_10 N4_10 118.3(10) . . ?
C5_10 C4A_10 C8A_10 118.7(10) . . ?
F2 C5_10 C4A_10 117.5(11) . . ?
F2 C5_10 C6_10 122.4(11) . . ?
C6_10 C5_10 C4A_10 120.1(11) . . ?
N6 C6_10 C5_10 115.1(13) . . ?
N6 C6_10 C7_10 124.7(13) . . ?
C5_10 C6_10 C7_10 120.2(12) . . ?
C6_10 C7_10 H7_10 119.4 . . ?
C6_10 C7_10 C8_10 121.2(12) . . ?
C8_10 C7_10 H7_10 119.4 . . ?
C7_10 C8_10 H8_10 120.9 . . ?
C7_10 C8_10 C8A_10 118.2(11) . . ?
C8A_10 C8_10 H8_10 120.9 . . ?
C4A_10 C8A_10 C1_10 117.8(11) . . ?
C8_10 C8A_10 C1_10 120.6(11) . . ?
C8_10 C8A_10 C4A_10 121.2(10) . . ?
C_11 C1_11 O07R 110.5(14) . . ?
C_11 C1_11 C8A_11 121.5(13) . . ?
C8A_11 C1_11 O07R 122.3(15) . . ?
C1_11 C_11 H_11 121.7 . . ?
C1_11 C_11 C3_11 116.7(13) . . ?
C3_11 C_11 H_11 121.7 . . ?
C_11 C3_11 C7 118.7(15) . . ?
N4_11 C3_11 C7 119.0(14) . . ?
N4_11 C3_11 C_11 122.0(11) . . ?
C3_11 N4_11 C4A_11 120.8(10) . . ?
N4_11 C4A_11 C5_11 119.7(10) . . ?
N4_11 C4A_11 C8A_11 117.8(9) . . ?
C5_11 C4A_11 C8A_11 122.5(10) . . ?
F004 C5_11 C4A_11 116.3(10) . . ?
F004 C5_11 C6_11 123.4(11) . . ?
C6_11 C5_11 C4A_11 119.2(11) . . ?
N01O C6_11 C5_11 119.4(12) . . ?
N01O C6_11 C7_11 122.1(12) . . ?
C7_11 C6_11 C5_11 118.4(11) . . ?
C6_11 C7_11 H7_11 118.4 . . ?
C8_11 C7_11 C6_11 123.2(11) . . ?
C8_11 C7_11 H7_11 118.4 . . ?
C7_11 C8_11 H8_11 120.1 . . ?
C7_11 C8_11 C8A_11 119.7(11) . . ?
C8A_11 C8_11 H8_11 120.1 . . ?
C1_11 C8A_11 C4A_11 120.3(11) . . ?
C1_11 C8A_11 C8_11 122.0(11) . . ?
C8_11 C8A_11 C4A_11 116.6(10) . . ?
O00L C1_12 C_12 123.6(12) . . ?
O00L C1_12 C8A_12 116.4(12) . . ?
C_12 C1_12 C8A_12 119.8(12) . . ?
C1_12 C_12 H_12 119.4 . . ?
C3_12 C_12 C1_12 121.1(12) . . ?
C3_12 C_12 H_12 119.4 . . ?
C_12 C3_12 C019 123.5(16) . . ?
N4_12 C3_12 C019 116.9(17) . . ?
N4_12 C3_12 C_12 119.5(12) . . ?
C3_12 N4_12 C4A_12 119.2(10) . . ?
N4_12 C4A_12 C5_12 117.1(10) . . ?
N4_12 C4A_12 C8A_12 122.8(9) . . ?
C8A_12 C4A_12 C5_12 120.1(9) . . ?
F1 C5_12 C4A_12 118.6(10) . . ?
F1 C5_12 C6_12 121.2(10) . . ?
C6_12 C5_12 C4A_12 120.2(10) . . ?
N03P C6_12 C5_12 114.9(11) . . ?
N03P C6_12 C7_12 126.2(11) . . ?
C5_12 C6_12 C7_12 118.8(10) . . ?
C6_12 C7_12 H7_12 119.7 . . ?
C8_12 C7_12 C6_12 120.5(9) . . ?
C8_12 C7_12 H7_12 119.7 . . ?
C7_12 C8_12 H8_12 119.2 . . ?
C7_12 C8_12 C8A_12 121.5(10) . . ?
C8A_12 C8_12 H8_12 119.2 . . ?
C1_12 C8A_12 C4A_12 117.2(10) . . ?
C8_12 C8A_12 C1_12 123.8(11) . . ?
C8_12 C8A_12 C4A_12 118.8(9) . . ?
O016 C1_13 C8A_13 112.7(13) . . ?
C_13 C1_13 O016 125.5(13) . . ?
C_13 C1_13 C8A_13 121.7(14) . . ?
C1_13 C_13 H_13 120.3 . . ?
C1_13 C_13 C3_13 119.5(14) . . ?
C3_13 C_13 H_13 120.3 . . ?
C_13 C3_13 C02Z 122.6(15) . . ?
N4_13 C3_13 C02Z 117.5(15) . . ?
N4_13 C3_13 C_13 119.7(12) . . ?
C3_13 N4_13 C4A_13 119.6(11) . . ?
N4_13 C4A_13 C5_13 119.3(10) . . ?
N4_13 C4A_13 C8A_13 121.2(10) . . ?
C5_13 C4A_13 C8A_13 119.5(10) . . ?
F00A C5_13 C4A_13 117.1(11) . . ?
F00A C5_13 C6_13 122.0(11) . . ?
C6_13 C5_13 C4A_13 120.8(12) . . ?
N00N C6_13 C7_13 127.9(14) . . ?
C5_13 C6_13 N00N 113.0(13) . . ?
C5_13 C6_13 C7_13 119.1(12) . . ?
C6_13 C7_13 H7_13 119.3 . . ?
C8_13 C7_13 C6_13 121.3(11) . . ?
C8_13 C7_13 H7_13 119.3 . . ?
C7_13 C8_13 H8_13 119.8 . . ?
C7_13 C8_13 C8A_13 120.4(11) . . ?
C8A_13 C8_13 H8_13 119.8 . . ?
C1_13 C8A_13 C4A_13 117.6(11) . . ?
C8_13 C8A_13 C1_13 123.5(11) . . ?
C8_13 C8A_13 C4A_13 118.9(10) . . ?
O08A C1_14 C_14 122.4(15) . . ?
O08A C1_14 C8A_14 120.6(15) . . ?
C_14 C1_14 C8A_14 116.9(14) . . ?
C1_14 C_14 H_14 119.3 . . ?
C1_14 C_14 C3_14 121.5(16) . . ?
C3_14 C_14 H_14 119.3 . . ?
C_14 C3_14 C05W 125.0(15) . . ?
N4_14 C3_14 C05W 111.9(14) . . ?
N4_14 C3_14 C_14 123.1(13) . . ?
C3_14 N4_14 C4A_14 115.2(11) . . ?
N4_14 C4A_14 C5_14 115.7(10) . . ?
N4_14 C4A_14 C8A_14 122.0(10) . . ?
C8A_14 C4A_14 C5_14 121.6(11) . . ?
F4 C5_14 C4A_14 119.3(12) . . ?
F4 C5_14 C6_14 123.4(12) . . ?
C6_14 C5_14 C4A_14 117.1(11) . . ?
C5_14 C6_14 N01S 117.1(12) . . ?
C5_14 C6_14 C7_14 119.9(12) . . ?
C7_14 C6_14 N01S 123.0(13) . . ?
C6_14 C7_14 H7_14 119.0 . . ?
C8_14 C7_14 C6_14 122.0(12) . . ?
C8_14 C7_14 H7_14 119.0 . . ?
C7_14 C8_14 H8_14 120.3 . . ?
C7_14 C8_14 C8A_14 119.4(11) . . ?
C8A_14 C8_14 H8_14 120.3 . . ?
C4A_14 C8A_14 C1_14 121.1(11) . . ?
C8_14 C8A_14 C1_14 119.9(12) . . ?
C8_14 C8A_14 C4A_14 119.0(10) . . ?
C_15 C1_15 O6 113.1(16) . . ?
C_15 C1_15 C8A_15 110.6(16) . . ?
C8A_15 C1_15 O6 136.2(16) . . ?
C1_15 C_15 H_15 115.8 . . ?
C1_15 C_15 C3_15 128.4(18) . . ?
C3_15 C_15 H_15 115.8 . . ?
C_15 C3_15 C1 122.6(17) . . ?
N4_15 C3_15 C1 117.6(17) . . ?
N4_15 C3_15 C_15 119.6(15) . . ?
C3_15 N4_15 C4A_15 116.2(12) . . ?
N4_15 C4A_15 C8A_15 120.5(10) . . ?
C5_15 C4A_15 N4_15 119.6(13) . . ?
C5_15 C4A_15 C8A_15 119.9(12) . . ?
C4A_15 C5_15 F03J 118.9(14) . . ?
C6_15 C5_15 F03J 119.9(14) . . ?
C6_15 C5_15 C4A_15 121.0(14) . . ?
C5_15 C6_15 N053 109.4(17) . . ?
C5_15 C6_15 C7_15 119.0(13) . . ?
C7_15 C6_15 N053 130.2(18) . . ?
C6_15 C7_15 H7_15 120.0 . . ?
C8_15 C7_15 C6_15 120.0(14) . . ?
C8_15 C7_15 H7_15 120.0 . . ?
C7_15 C8_15 H8_15 120.3 . . ?
C7_15 C8_15 C8A_15 119.5(14) . . ?
C8A_15 C8_15 H8_15 120.3 . . ?
C1_15 C8A_15 C4A_15 124.6(13) . . ?
C8_15 C8A_15 C1_15 116.4(13) . . ?
C8_15 C8A_15 C4A_15 119.0(11) . . ?
C_16 C1_16 O32 132(2) . . ?
C_16 C1_16 C8A_16 115.5(18) . . ?
C8A_16 C1_16 O32 112.0(18) . . ?
C1_16 C_16 H_16 118.0 . . ?
C1_16 C_16 C3_16 124.0(19) . . ?
C3_16 C_16 H_16 118.0 . . ?
C_16 C3_16 C13 121.4(18) . . ?
N4_16 C3_16 C13 117.7(16) . . ?
N4_16 C3_16 C_16 117.9(15) . . ?
C3_16 N4_16 C4A_16 119.4(13) . . ?
N4_16 C4A_16 C5_16 121.2(13) . . ?
N4_16 C4A_16 C8A_16 120.3(12) . . ?
C8A_16 C4A_16 C5_16 116.8(12) . . ?
F5 C5_16 C4A_16 115.8(11) . . ?
C6_16 C5_16 F5 120.7(12) . . ?
C6_16 C5_16 C4A_16 120.6(13) . . ?
C5_16 C6_16 N060 106.2(14) . . ?
C5_16 C6_16 C7_16 121.1(13) . . ?
C7_16 C6_16 N060 129.6(14) . . ?
C6_16 C7_16 H7_16 122.2 . . ?
C8_16 C7_16 C6_16 115.7(12) . . ?
C8_16 C7_16 H7_16 122.2 . . ?
C7_16 C8_16 H8_16 118.2 . . ?
C7_16 C8_16 C8A_16 123.5(14) . . ?
C8A_16 C8_16 H8_16 118.2 . . ?
C4A_16 C8A_16 C1_16 120.7(13) . . ?
C4A_16 C8A_16 C8_16 118.2(13) . . ?
C8_16 C8A_16 C1_16 119.3(14) . . ?
C2_17 C1_17 H1_17 118.4 . . ?
C6_17 C1_17 H1_17 118.4 . . ?
C6_17 C1_17 C2_17 123.1(13) . . ?
C1_17 C2_17 H2_17 122.3 . . ?
C3_17 C2_17 C1_17 115.4(12) . . ?
C3_17 C2_17 H2_17 122.3 . . ?
C2_17 C3_17 H3_17 119.6 . . ?
C2_17 C3_17 C4_17 120.9(13) . . ?
C4_17 C3_17 H3_17 119.6 . . ?
C3_17 C4_17 Cl04 114.6(14) . . ?
C3_17 C4_17 C5_17 125.9(12) . . ?
C5_17 C4_17 Cl04 119.5(14) . . ?
C4_17 C5_17 H5_17 124.8 . . ?
C4_17 C5_17 C6_17 110.5(11) . . ?
C6_17 C5_17 H5_17 124.8 . . ?
C1_17 C6_17 C5_17 123.6(12) . . ?
C1_17 C6_17 H6_17 118.2 . . ?
C5_17 C6_17 H6_17 118.2 . . ?
C2_18 C1_18 Cl01 116.6(13) . . ?
C2_18 C1_18 C6_18 122.4(12) . . ?
C6_18 C1_18 Cl01 121.0(14) . . ?
C1_18 C2_18 H2_18 120.4 . . ?
C1_18 C2_18 C3_18 119.2(13) . . ?
C3_18 C2_18 H2_18 120.4 . . ?
C2_18 C3_18 H3_18 120.2 . . ?
C4_18 C3_18 C2_18 119.7(12) . . ?
C4_18 C3_18 H3_18 120.2 . . ?
C3_18 C4_18 H4_18 120.4 . . ?
C3_18 C4_18 C5_18 119.2(12) . . ?
C5_18 C4_18 H4_18 120.4 . . ?
C4_18 C5_18 H5_18 119.5 . . ?
C4_18 C5_18 C6_18 120.9(12) . . ?
C6_18 C5_18 H5_18 119.5 . . ?
C1_18 C6_18 C5_18 116.2(12) . . ?
C1_18 C6_18 H6_18 121.9 . . ?
C5_18 C6_18 H6_18 121.9 . . ?
C2_19 C1_19 H1_19 121.1 . . ?
C2_19 C1_19 C6_19 117.8(16) . . ?
C6_19 C1_19 H1_19 121.1 . . ?
C1_19 C2_19 Cl07 129(4) . . ?
C3_19 C2_19 Cl07 106(4) . . ?
C3_19 C2_19 C1_19 124.1(16) . . ?
C2_19 C3_19 H3_19 121.8 . . ?
C2_19 C3_19 C4_19 116.3(15) . . ?
C4_19 C3_19 H3_19 121.9 . . ?
C3_19 C4_19 H4_19 119.6 . . ?
C5_19 C4_19 C3_19 120.7(15) . . ?
C5_19 C4_19 H4_19 119.7 . . ?
C4_19 C5_19 H5_19 119.2 . . ?
C4_19 C5_19 C6_19 121.5(15) . . ?
C6_19 C5_19 H5_19 119.3 . . ?
C1_19 C6_19 H6_19 120.4 . . ?
C5_19 C6_19 C1_19 119.3(15) . . ?
C5_19 C6_19 H6_19 120.3 . . ?
C2_20 C1_20 H1_20 122.0 . . ?
C2_20 C1_20 C6_20 115.9(13) . . ?
C6_20 C1_20 H1_20 122.0 . . ?
C1_20 C2_20 H2_20 119.9 . . ?
C3_20 C2_20 C1_20 120.1(13) . . ?
C3_20 C2_20 H2_20 119.9 . . ?
C2_20 C3_20 H3_20 118.1 . . ?
C2_20 C3_20 C4_20 123.8(14) . . ?
C4_20 C3_20 H3_20 118.1 . . ?
C3_20 C4_20 H4_20 120.9 . . ?
C3_20 C4_20 C5_20 118.2(14) . . ?
C5_20 C4_20 H4_20 120.9 . . ?
C4_20 C5_20 H5_20 120.8 . . ?
C4_20 C5_20 C6_20 118.4(13) . . ?
C6_20 C5_20 H5_20 120.8 . . ?
C1_20 C6_20 Cl2 114.0(15) . . ?
C5_20 C6_20 Cl2 122.4(14) . . ?
C5_20 C6_20 C1_20 123.5(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F001 C5_5 C6_5 N00H 9.2(15) . . . . ?
F001 C5_5 C6_5 C7_5 -175.7(9) . . . . ?
F002 C5_6 C6_6 N00W -1.4(17) . . . . ?
F002 C5_6 C6_6 C7_6 179.4(11) . . . . ?
F004 C5_11 C6_11 N01O 13(2) . . . . ?
F004 C5_11 C6_11 C7_11 -169.9(14) . . . . ?
F005 C5_1 C6_1 N00O 0.0(16) . . . . ?
F005 C5_1 C6_1 C7_1 -177.2(11) . . . . ?
O006 C04I C04M C06J 175.2(10) . . . . ?
O006 C04I C04M C07K -73.1(12) . . . . ?
O006 C1_5 C_5 C3_5 -179.6(10) . . . . ?
O006 C1_5 C8A_5 C4A_5 177.1(9) . . . . ?
O006 C1_5 C8A_5 C8_5 -2.4(16) . . . . ?
F007 C5_9 C6_9 N026 -2.8(19) . . . . ?
F007 C5_9 C6_9 C7_9 177.1(13) . . . . ?
F009 C5_7 C6_7 N018 0.0(17) . . . . ?
F009 C5_7 C6_7 C7_7 178.6(9) . . . . ?
F00A C5_13 C6_13 N00N 2(2) . . . . ?
F00A C5_13 C6_13 C7_13 -178.1(11) . . . . ?
F00C C5_2 C6_2 N03S 3(2) . . . . ?
F00C C5_2 C6_2 C7_2 -179.9(14) . . . . ?
O00D C046 C05U C06S 66.2(18) . . . . ?
O00D C046 C05U C07P -59.8(18) . . . . ?
O00D C1_6 C_6 C3_6 -175.6(11) . . . . ?
O00D C1_6 C8A_6 C4A_6 177.6(10) . . . . ?
O00D C1_6 C8A_6 C8_6 0.2(17) . . . . ?
F00E C5_4 C6_4 N00J 2.1(19) . . . . ?
F00E C5_4 C6_4 C7_4 -174.7(12) . . . . ?
O00F C01X C3_5 C_5 -4.6(19) . . . . ?
O00F C01X C3_5 N4_5 169.9(13) . . . . ?
O00G C01Y C3_10 C_10 -11(2) . . . . ?
O00G C01Y C3_10 N4_10 171.7(12) . . . . ?
N00H C01N C3_6 C_6 -172.7(11) . . . . ?
N00H C01N C3_6 N4_6 9.5(15) . . . . ?
N00H C6_5 C7_5 C8_5 178.2(10) . . . . ?
O00I C059 C076 C08F 174.7(14) . . . . ?
O00I C059 C076 C08I -78.1(17) . . . . ?
O00I C1_7 C_7 C3_7 -177.4(11) . . . . ?
O00I C1_7 C8A_7 C4A_7 177.2(11) . . . . ?
O00I C1_7 C8A_7 C8_7 -6(2) . . . . ?
N00J C01X C3_5 C_5 171.5(9) . . . . ?
N00J C01X C3_5 N4_5 -14.0(13) . . . . ?
N00J C6_4 C7_4 C8_4 178.0(12) . . . . ?
O00L C05L C06G C07A -63.7(19) . . . . ?
O00L C05L C06G C36 174.2(13) . . . . ?
O00L C1_12 C_12 C3_12 179.5(12) . . . . ?
O00L C1_12 C8A_12 C4A_12 178.6(11) . . . . ?
O00L C1_12 C8A_12 C8_12 2.9(18) . . . . ?
O00M C02V C3_2 C_2 6(2) . . . . ?
O00M C02V C3_2 N4_2 -171.2(15) . . . . ?
N00N C019 C3_12 C_12 -173.9(15) . . . . ?
N00N C019 C3_12 N4_12 9(2) . . . . ?
N00N C6_13 C7_13 C8_13 179.5(16) . . . . ?
N00O C02V C3_2 C_2 -167.9(11) . . . . ?
N00O C02V C3_2 N4_2 14.8(16) . . . . ?
N00O C6_1 C7_1 C8_1 -178.8(10) . . . . ?
O00Q C029 C3_7 C_7 6.2(18) . . . . ?
O00Q C029 C3_7 N4_7 -170.3(10) . . . . ?
O00R C01N C3_6 C_6 3(2) . . . . ?
O00R C01N C3_6 N4_6 -174.9(12) . . . . ?
N00W C029 C3_7 C_7 -172.2(11) . . . . ?
N00W C029 C3_7 N4_7 11.4(16) . . . . ?
N00W C6_6 C7_6 C8_6 -179.2(13) . . . . ?
N00Z C01K C3_1 C_1 170.3(14) . . . . ?
N00Z C01K C3_1 N4_1 -13.3(17) . . . . ?
N00Z C6_8 C7_8 C8_8 -177.1(14) . . . . ?
O010 C01K C3_1 C_1 -8(2) . . . . ?
O010 C01K C3_1 N4_1 168.2(11) . . . . ?
O013 C04T C06P C06U -176.0(17) . . . . ?
O013 C04T C06P C07B 55(3) . . . . ?
O013 C1_2 C_2 C3_2 -174.1(15) . . . . ?
O013 C1_2 C8A_2 C4A_2 174.7(13) . . . . ?
O013 C1_2 C8A_2 C8_2 3(3) . . . . ?
Cl01 C1_18 C2_18 C3_18 -176.2(16) . . . . ?
Cl01 C1_18 C6_18 C5_18 177.9(15) . . . . ?
O015 C02Z C3_13 C_13 2(2) . . . . ?
O015 C02Z C3_13 N4_13 -172.1(16) . . . . ?
O016 C03X C06B C079 -54.7(17) . . . . ?
O016 C03X C06B C07N -170.9(12) . . . . ?
O016 C1_13 C_13 C3_13 -172.5(11) . . . . ?
O016 C1_13 C8A_13 C4A_13 178.8(12) . . . . ?
O016 C1_13 C8A_13 C8_13 0(2) . . . . ?
N018 C02F C3_8 C_8 -172.7(15) . . . . ?
N018 C02F C3_8 N4_8 6.5(17) . . . . ?
N018 C6_7 C7_7 C8_7 -179.9(12) . . . . ?
C019 N00N C6_13 C5_13 179.9(17) . . . . ?
C019 N00N C6_13 C7_13 0(3) . . . . ?
C019 C3_12 N4_12 C4A_12 175.9(11) . . . . ?
O01B C019 C3_12 C_12 3(2) . . . . ?
O01B C019 C3_12 N4_12 -174.5(12) . . . . ?
O01J C070 C8 C080 -62(2) . . . . ?
O01J C070 C8 C44 167.9(14) . . . . ?
O01J C1_1 C_1 C3_1 179.2(14) . . . . ?
O01J C1_1 C8A_1 C4A_1 177.5(13) . . . . ?
O01J C1_1 C8A_1 C8_1 5(2) . . . . ?
C01K N00Z C6_8 C5_8 52(2) . . . . ?
C01K N00Z C6_8 C7_8 -126.6(15) . . . . ?
C01K C3_1 N4_1 C4A_1 -178.5(10) . . . . ?
C01N N00H C6_5 C5_5 -172.1(12) . . . . ?
C01N N00H C6_5 C7_5 13.0(18) . . . . ?
C01N C3_6 N4_6 C4A_6 179.2(9) . . . . ?
N01O C01Y C3_10 C_10 174.9(12) . . . . ?
N01O C01Y C3_10 N4_10 -2.2(17) . . . . ?
N01O C6_11 C7_11 C8_11 175.9(19) . . . . ?
O01R C7 C3_11 C_11 12(2) . . . . ?
O01R C7 C3_11 N4_11 -175.2(15) . . . . ?
N01S C10 C3_9 C_9 163.7(17) . . . . ?
N01S C10 C3_9 N4_9 -18(2) . . . . ?
N01S C6_14 C7_14 C8_14 179.1(13) . . . . ?
O01T C02F C3_8 C_8 10(2) . . . . ?
O01T C02F C3_8 N4_8 -170.7(13) . . . . ?
O01V C10 C3_9 C_9 -10(3) . . . . ?
O01V C10 C3_9 N4_9 167.9(16) . . . . ?
C01X N00J C6_4 C5_4 50.2(16) . . . . ?
C01X N00J C6_4 C7_4 -133.1(13) . . . . ?
C01X C3_5 N4_5 C4A_5 -175.8(9) . . . . ?
C01Y N01O C6_11 C5_11 49(2) . . . . ?
C01Y N01O C6_11 C7_11 -127.7(16) . . . . ?
C01Y C3_10 N4_10 C4A_10 -177.0(11) . . . . ?
O024 C064 C06W C087 -66(2) . . . . ?
O024 C064 C06W C090 170.3(15) . . . . ?
O024 C1_9 C_9 C3_9 -179.0(14) . . . . ?
O024 C1_9 C8A_9 C4A_9 176.0(12) . . . . ?
O024 C1_9 C8A_9 C8_9 0.0(19) . . . . ?
N026 C02Z C3_13 C_13 -169.0(13) . . . . ?
N026 C02Z C3_13 N4_13 16.7(17) . . . . ?
N026 C6_9 C7_9 C8_9 -177.8(14) . . . . ?
C029 N00W C6_6 C5_6 -173.0(11) . . . . ?
C029 N00W C6_6 C7_6 6(2) . . . . ?
C029 C3_7 N4_7 C4A_7 174.9(10) . . . . ?
O02A C06T C07E C07O -173.5(12) . . . . ?
O02A C06T C07E C07V -57.5(19) . . . . ?
O02A C1_4 C_4 C3_4 178.4(19) . . . . ?
O02A C1_4 C8A_4 C4A_4 173.3(14) . . . . ?
O02A C1_4 C8A_4 C8_4 -1(2) . . . . ?
C02F N018 C6_7 C5_7 -178.4(14) . . . . ?
C02F N018 C6_7 C7_7 3(2) . . . . ?
C02F C3_8 N4_8 C4A_8 -179.9(10) . . . . ?
O02J C05Z C072 C24 57(2) . . . . ?
O02J C05Z C072 C81 -165.0(14) . . . . ?
O02J C1_10 C_10 C3_10 -179.5(13) . . . . ?
O02J C1_10 C8A_10 C4A_10 178.8(13) . . . . ?
O02J C1_10 C8A_10 C8_10 6(2) . . . . ?
F02K C5_3 C6_3 N05J -11(3) . . . . ?
F02K C5_3 C6_3 C7_3 175.1(16) . . . . ?
C02V N00O C6_1 C5_1 -178.6(12) . . . . ?
C02V N00O C6_1 C7_1 -1.5(18) . . . . ?
C02V C3_2 N4_2 C4A_2 179.2(10) . . . . ?
C02Z N026 C6_9 C5_9 -164.4(12) . . . . ?
C02Z N026 C6_9 C7_9 16(2) . . . . ?
C02Z C3_13 N4_13 C4A_13 -176.5(12) . . . . ?
F03J C5_15 C6_15 N053 -1(4) . . . . ?
F03J C5_15 C6_15 C7_15 -169(2) . . . . ?
N03P C7 C3_11 C_11 -169.2(14) . . . . ?
N03P C7 C3_11 N4_11 4.1(18) . . . . ?
N03P C6_12 C7_12 C8_12 -178.9(11) . . . . ?
N03S C37 C3_3 C_3 -163(2) . . . . ?
N03S C37 C3_3 N4_3 -4(3) . . . . ?
N03S C6_2 C7_2 C8_2 178.9(19) . . . . ?
C03X O016 C1_13 C_13 10(2) . . . . ?
C03X O016 C1_13 C8A_13 -167.3(13) . . . . ?
C046 O00D C1_6 C_6 1.8(18) . . . . ?
C046 O00D C1_6 C8A_6 -175.4(12) . . . . ?
O048 C1 C3_15 C_15 -9(3) . . . . ?
O048 C1 C3_15 N4_15 175(2) . . . . ?
C04I O006 C1_5 C_5 7.1(15) . . . . ?
C04I O006 C1_5 C8A_5 -171.1(9) . . . . ?
C04T O013 C1_2 C_2 8(3) . . . . ?
C04T O013 C1_2 C8A_2 -173.2(18) . . . . ?
O04U C37 C3_3 C_3 31(4) . . . . ?
O04U C37 C3_3 N4_3 -170.0(19) . . . . ?
Cl04 C4_17 C5_17 C6_17 171.9(17) . . . . ?
N053 C13 C3_16 C_16 -166(3) . . . . ?
N053 C13 C3_16 N4_16 34(4) . . . . ?
N053 C6_15 C7_15 C8_15 -179(4) . . . . ?
C059 O00I C1_7 C_7 -2(2) . . . . ?
C059 O00I C1_7 C8A_7 -179.6(12) . . . . ?
N05J C05S C3_4 C_4 -171(2) . . . . ?
N05J C05S C3_4 N4_4 4(3) . . . . ?
N05J C6_3 C7_3 C8_3 178(2) . . . . ?
C05L O00L C1_12 C_12 4.7(19) . . . . ?
C05L O00L C1_12 C8A_12 178.8(10) . . . . ?
O05R C05S C3_4 C_4 -3(3) . . . . ?
O05R C05S C3_4 N4_4 171.5(17) . . . . ?
C05S N05J C6_3 C5_3 178(2) . . . . ?
C05S N05J C6_3 C7_3 -9(4) . . . . ?
C05S C3_4 N4_4 C4A_4 177.3(14) . . . . ?
C05W N060 C6_16 C5_16 174(2) . . . . ?
C05W N060 C6_16 C7_16 14(5) . . . . ?
C05W C3_14 N4_14 C4A_14 174.5(14) . . . . ?
C05Z O02J C1_10 C_10 -9(2) . . . . ?
C05Z O02J C1_10 C8A_10 171.1(12) . . . . ?
N060 C05W C3_14 C_14 -176(2) . . . . ?
N060 C05W C3_14 N4_14 6(2) . . . . ?
N060 C6_16 C7_16 C8_16 162(3) . . . . ?
C064 O024 C1_9 C_9 7(2) . . . . ?
C064 O024 C1_9 C8A_9 -168.0(12) . . . . ?
O067 C05W N060 C6_16 -6(3) . . . . ?
O067 C05W C3_14 C_14 8(3) . . . . ?
O067 C05W C3_14 N4_14 -169.9(19) . . . . ?
C06T O02A C1_4 C_4 5(2) . . . . ?
C06T O02A C1_4 C8A_4 -173.3(12) . . . . ?
C070 O01J C1_1 C_1 0(3) . . . . ?
C070 O01J C1_1 C8A_1 175.2(13) . . . . ?
Cl07 C2_19 C3_19 C4_19 167(3) . . . . ?
C07G O65 C1_3 C_3 -18(5) . . . . ?
C07G O65 C1_3 C8A_3 -172(3) . . . . ?
O07R C1_11 C_11 C3_11 -162.1(17) . . . . ?
O07R C1_11 C8A_11 C4A_11 159.0(18) . . . . ?
O07R C1_11 C8A_11 C8_11 -33(4) . . . . ?
O08A C1_14 C_14 C3_14 177(2) . . . . ?
O08A C1_14 C8A_14 C4A_14 -174.4(19) . . . . ?
O08A C1_14 C8A_14 C8_14 2(3) . . . . ?
C08R C92 C58 O08A 73(3) . . . . ?
F1 C5_12 C6_12 N03P -1.8(17) . . . . ?
F1 C5_12 C6_12 C7_12 -177.8(10) . . . . ?
F2 C5_10 C6_10 N6 2(2) . . . . ?
F2 C5_10 C6_10 C7_10 179.6(15) . . . . ?
F4 C5_14 C6_14 N01S 0(2) . . . . ?
F4 C5_14 C6_14 C7_14 -176.8(16) . . . . ?
N6 C1 C3_15 C_15 173.1(15) . . . . ?
N6 C1 C3_15 N4_15 -2(2) . . . . ?
N6 C6_10 C7_10 C8_10 179.6(12) . . . . ?
C7 N03P C6_12 C5_12 175.7(13) . . . . ?
C7 N03P C6_12 C7_12 -9(2) . . . . ?
C7 C3_11 N4_11 C4A_11 179.4(11) . . . . ?
C10 N01S C6_14 C5_14 53(2) . . . . ?
C10 N01S C6_14 C7_14 -129.8(19) . . . . ?
C10 C3_9 N4_9 C4A_9 -176.0(13) . . . . ?
C37 N03S C6_2 C5_2 -170.3(15) . . . . ?
C37 N03S C6_2 C7_2 13(3) . . . . ?
C37 C3_3 N4_3 C4A_3 -174(2) . . . . ?
F3 C5_8 C6_8 N00Z 5(2) . . . . ?
F3 C5_8 C6_8 C7_8 -176.4(12) . . . . ?
O2 C1_8 C_8 C3_8 -177.3(15) . . . . ?
O2 C1_8 C8A_8 C4A_8 -179.9(15) . . . . ?
O2 C1_8 C8A_8 C8_8 -3(3) . . . . ?
C1 N6 C6_10 C5_10 -177.7(14) . . . . ?
C1 N6 C6_10 C7_10 5(2) . . . . ?
C1 C3_15 N4_15 C4A_15 177.9(15) . . . . ?
C51 C92 C58 O08A 171.6(19) . . . . ?
C58 O08A C1_14 C_14 5(3) . . . . ?
C58 O08A C1_14 C8A_14 -179.7(16) . . . . ?
O65 C07G C168 C60 -169(4) . . . . ?
O65 C07G C168 C2 -20(5) . . . . ?
O65 C1_3 C_3 C3_3 -168(2) . . . . ?
O65 C1_3 C8A_3 C4A_3 167(2) . . . . ?
O65 C1_3 C8A_3 C8_3 -27(4) . . . . ?
F5 C5_16 C6_16 N060 18(4) . . . . ?
F5 C5_16 C6_16 C7_16 180(2) . . . . ?
C13 N053 C6_15 C5_15 178(2) . . . . ?
C13 N053 C6_15 C7_15 -15(6) . . . . ?
C13 C3_16 N4_16 C4A_16 169(3) . . . . ?
O6 C1_15 C_15 C3_15 -175.3(15) . . . . ?
O6 C1_15 C8A_15 C4A_15 178.9(18) . . . . ?
O6 C1_15 C8A_15 C8_15 -5(6) . . . . ?
O141 C13 C3_16 C_16 -23(6) . . . . ?
O141 C13 C3_16 N4_16 177(3) . . . . ?
C168 C07G O65 C1_3 -175(3) . . . . ?
O32 C1_16 C_16 C3_16 164(3) . . . . ?
O32 C1_16 C8A_16 C4A_16 -166(3) . . . . ?
O32 C1_16 C8A_16 C8_16 -2(4) . . . . ?
C1_1 O01J C070 C8 172.1(16) . . . . ?
C1_1 C_1 C3_1 C01K 176.8(15) . . . . ?
C1_1 C_1 C3_1 N4_1 1(2) . . . . ?
C_1 C1_1 C8A_1 C4A_1 -6(2) . . . . ?
C_1 C1_1 C8A_1 C8_1 -178.9(15) . . . . ?
C_1 C3_1 N4_1 C4A_1 -1.7(17) . . . . ?
C3_1 N4_1 C4A_1 C5_1 179.6(10) . . . . ?
C3_1 N4_1 C4A_1 C8A_1 -1.3(17) . . . . ?
N4_1 C4A_1 C5_1 F005 -1.6(17) . . . . ?
N4_1 C4A_1 C5_1 C6_1 179.7(11) . . . . ?
N4_1 C4A_1 C8A_1 C1_1 5.7(19) . . . . ?
N4_1 C4A_1 C8A_1 C8_1 178.4(11) . . . . ?
C4A_1 C5_1 C6_1 N00O 178.7(10) . . . . ?
C4A_1 C5_1 C6_1 C7_1 1.5(18) . . . . ?
C5_1 C4A_1 C8A_1 C1_1 -175.3(12) . . . . ?
C5_1 C4A_1 C8A_1 C8_1 -2.6(18) . . . . ?
C5_1 C6_1 C7_1 C8_1 -1.8(19) . . . . ?
C6_1 N00O C02V O00M -3(2) . . . . ?
C6_1 N00O C02V C3_2 171.1(10) . . . . ?
C6_1 C7_1 C8_1 C8A_1 0(2) . . . . ?
C7_1 C8_1 C8A_1 C1_1 175.1(13) . . . . ?
C7_1 C8_1 C8A_1 C4A_1 2.4(19) . . . . ?
C8A_1 C1_1 C_1 C3_1 3(3) . . . . ?
C8A_1 C4A_1 C5_1 F005 179.4(11) . . . . ?
C8A_1 C4A_1 C5_1 C6_1 0.7(18) . . . . ?
C1_2 O013 C04T C06P 77(3) . . . . ?
C1_2 C_2 C3_2 C02V 177.8(13) . . . . ?
C1_2 C_2 C3_2 N4_2 -5.0(19) . . . . ?
C_2 C1_2 C8A_2 C4A_2 -6(3) . . . . ?
C_2 C1_2 C8A_2 C8_2 -178.7(13) . . . . ?
C_2 C3_2 N4_2 C4A_2 2.0(18) . . . . ?
C3_2 N4_2 C4A_2 C5_2 179.7(13) . . . . ?
C3_2 N4_2 C4A_2 C8A_2 -1.1(18) . . . . ?
N4_2 C4A_2 C5_2 F00C 1(2) . . . . ?
N4_2 C4A_2 C5_2 C6_2 -177.8(12) . . . . ?
N4_2 C4A_2 C8A_2 C1_2 3(2) . . . . ?
N4_2 C4A_2 C8A_2 C8_2 175.9(13) . . . . ?
C4A_2 C5_2 C6_2 N03S -178.6(16) . . . . ?
C4A_2 C5_2 C6_2 C7_2 -1(2) . . . . ?
C5_2 C4A_2 C8A_2 C1_2 -177.5(16) . . . . ?
C5_2 C4A_2 C8A_2 C8_2 -5(2) . . . . ?
C5_2 C6_2 C7_2 C8_2 2(3) . . . . ?
C6_2 N03S C37 O04U -6(3) . . . . ?
C6_2 N03S C37 C3_3 -171(2) . . . . ?
C6_2 C7_2 C8_2 C8A_2 -4(3) . . . . ?
C7_2 C8_2 C8A_2 C1_2 178(2) . . . . ?
C7_2 C8_2 C8A_2 C4A_2 6(3) . . . . ?
C8A_2 C1_2 C_2 C3_2 7(2) . . . . ?
C8A_2 C4A_2 C5_2 F00C -178.5(11) . . . . ?
C8A_2 C4A_2 C5_2 C6_2 3(2) . . . . ?
C1_3 C_3 C3_3 C37 176(3) . . . . ?
C1_3 C_3 C3_3 N4_3 17(4) . . . . ?
C_3 C1_3 C8A_3 C4A_3 12(5) . . . . ?
C_3 C1_3 C8A_3 C8_3 178(3) . . . . ?
C_3 C3_3 N4_3 C4A_3 -14(3) . . . . ?
C3_3 N4_3 C4A_3 C5_3 179.9(18) . . . . ?
C3_3 N4_3 C4A_3 C8A_3 9(3) . . . . ?
N4_3 C4A_3 C5_3 F02K 11(3) . . . . ?
N4_3 C4A_3 C5_3 C6_3 176(2) . . . . ?
N4_3 C4A_3 C8A_3 C1_3 -8(3) . . . . ?
N4_3 C4A_3 C8A_3 C8_3 -174(2) . . . . ?
C4A_3 C5_3 C6_3 N05J -176.0(18) . . . . ?
C4A_3 C5_3 C6_3 C7_3 10(3) . . . . ?
C5_3 C4A_3 C8A_3 C1_3 -179(2) . . . . ?
C5_3 C4A_3 C8A_3 C8_3 15(4) . . . . ?
C5_3 C6_3 C7_3 C8_3 -9(3) . . . . ?
C6_3 N05J C05S O05R 21(4) . . . . ?
C6_3 N05J C05S C3_4 -173.4(18) . . . . ?
C6_3 C7_3 C8_3 C8A_3 11(4) . . . . ?
C7_3 C8_3 C8A_3 C1_3 -180(3) . . . . ?
C7_3 C8_3 C8A_3 C4A_3 -14(4) . . . . ?
C8A_3 C1_3 C_3 C3_3 -17(5) . . . . ?
C8A_3 C4A_3 C5_3 F02K -177.7(18) . . . . ?
C8A_3 C4A_3 C5_3 C6_3 -13(3) . . . . ?
C1_4 O02A C06T C07E 177.9(15) . . . . ?
C1_4 C_4 C3_4 C05S -175.8(19) . . . . ?
C1_4 C_4 C3_4 N4_4 10(3) . . . . ?
C_4 C1_4 C8A_4 C4A_4 -5(2) . . . . ?
C_4 C1_4 C8A_4 C8_4 -178.9(15) . . . . ?
C_4 C3_4 N4_4 C4A_4 -7(3) . . . . ?
C3_4 N4_4 C4A_4 C5_4 -172.9(14) . . . . ?
C3_4 N4_4 C4A_4 C8A_4 -1(2) . . . . ?
N4_4 C4A_4 C5_4 F00E -6.9(19) . . . . ?
N4_4 C4A_4 C5_4 C6_4 175.0(12) . . . . ?
N4_4 C4A_4 C8A_4 C1_4 7(2) . . . . ?
N4_4 C4A_4 C8A_4 C8_4 -178.8(12) . . . . ?
C4A_4 C5_4 C6_4 N00J -179.9(12) . . . . ?
C4A_4 C5_4 C6_4 C7_4 3(2) . . . . ?
C5_4 C4A_4 C8A_4 C1_4 179.2(13) . . . . ?
C5_4 C4A_4 C8A_4 C8_4 -7(2) . . . . ?
C5_4 C6_4 C7_4 C8_4 -5(2) . . . . ?
C6_4 N00J C01X O00F -5(2) . . . . ?
C6_4 N00J C01X C3_5 178.4(9) . . . . ?
C6_4 C7_4 C8_4 C8A_4 1(2) . . . . ?
C7_4 C8_4 C8A_4 C1_4 178.7(13) . . . . ?
C7_4 C8_4 C8A_4 C4A_4 5(2) . . . . ?
C8A_4 C1_4 C_4 C3_4 -4(3) . . . . ?
C8A_4 C4A_4 C5_4 F00E -179.2(12) . . . . ?
C8A_4 C4A_4 C5_4 C6_4 3(2) . . . . ?
C1_5 O006 C04I C04M 174.9(10) . . . . ?
C1_5 C_5 C3_5 C01X 177.1(10) . . . . ?
C1_5 C_5 C3_5 N4_5 2.9(16) . . . . ?
C_5 C1_5 C8A_5 C4A_5 -1.3(16) . . . . ?
C_5 C1_5 C8A_5 C8_5 179.2(10) . . . . ?
C_5 C3_5 N4_5 C4A_5 -1.5(14) . . . . ?
C3_5 N4_5 C4A_5 C5_5 180.0(9) . . . . ?
C3_5 N4_5 C4A_5 C8A_5 -1.2(14) . . . . ?
N4_5 C4A_5 C5_5 F001 -7.6(14) . . . . ?
N4_5 C4A_5 C5_5 C6_5 -177.1(9) . . . . ?
N4_5 C4A_5 C8A_5 C1_5 2.6(16) . . . . ?
N4_5 C4A_5 C8A_5 C8_5 -177.8(9) . . . . ?
C4A_5 C5_5 C6_5 N00H 178.6(9) . . . . ?
C4A_5 C5_5 C6_5 C7_5 -6.3(17) . . . . ?
C5_5 C4A_5 C8A_5 C1_5 -178.6(10) . . . . ?
C5_5 C4A_5 C8A_5 C8_5 1.0(15) . . . . ?
C5_5 C6_5 C7_5 C8_5 3.5(16) . . . . ?
C6_5 N00H C01N O00R -2(2) . . . . ?
C6_5 N00H C01N C3_6 173.1(10) . . . . ?
C6_5 C7_5 C8_5 C8A_5 1.7(16) . . . . ?
C7_5 C8_5 C8A_5 C1_5 175.7(10) . . . . ?
C7_5 C8_5 C8A_5 C4A_5 -3.9(16) . . . . ?
C8A_5 C1_5 C_5 C3_5 -1.4(16) . . . . ?
C8A_5 C4A_5 C5_5 F001 173.5(9) . . . . ?
C8A_5 C4A_5 C5_5 C6_5 4.0(16) . . . . ?
C1_6 O00D C046 C05U 173.9(12) . . . . ?
C1_6 C_6 C3_6 C01N 180.0(11) . . . . ?
C1_6 C_6 C3_6 N4_6 -2.5(18) . . . . ?
C_6 C1_6 C8A_6 C4A_6 0.2(18) . . . . ?
C_6 C1_6 C8A_6 C8_6 -177.2(11) . . . . ?
C_6 C3_6 N4_6 C4A_6 1.4(16) . . . . ?
C3_6 N4_6 C4A_6 C5_6 178.1(10) . . . . ?
C3_6 N4_6 C4A_6 C8A_6 0.5(15) . . . . ?
N4_6 C4A_6 C5_6 F002 3.7(16) . . . . ?
N4_6 C4A_6 C5_6 C6_6 -178.7(10) . . . . ?
N4_6 C4A_6 C8A_6 C1_6 -1.3(16) . . . . ?
N4_6 C4A_6 C8A_6 C8_6 176.3(10) . . . . ?
C4A_6 C5_6 C6_6 N00W -179.0(11) . . . . ?
C4A_6 C5_6 C6_6 C7_6 1.8(18) . . . . ?
C5_6 C4A_6 C8A_6 C1_6 -178.8(11) . . . . ?
C5_6 C4A_6 C8A_6 C8_6 -1.3(16) . . . . ?
C5_6 C6_6 C7_6 C8_6 -0.1(19) . . . . ?
C6_6 N00W C029 O00Q 3(2) . . . . ?
C6_6 N00W C029 C3_7 -178.7(13) . . . . ?
C6_6 C7_6 C8_6 C8A_6 -2.3(19) . . . . ?
C7_6 C8_6 C8A_6 C1_6 -179.6(12) . . . . ?
C7_6 C8_6 C8A_6 C4A_6 3.0(17) . . . . ?
C8A_6 C1_6 C_6 C3_6 1.6(18) . . . . ?
C8A_6 C4A_6 C5_6 F002 -178.7(10) . . . . ?
C8A_6 C4A_6 C5_6 C6_6 -1.1(17) . . . . ?
C1_7 O00I C059 C076 179.4(13) . . . . ?
C1_7 C_7 C3_7 C029 -175.2(13) . . . . ?
C1_7 C_7 C3_7 N4_7 0.8(19) . . . . ?
C_7 C1_7 C8A_7 C4A_7 -1(2) . . . . ?
C_7 C1_7 C8A_7 C8_7 176.4(14) . . . . ?
C_7 C3_7 N4_7 C4A_7 -1.7(16) . . . . ?
C3_7 N4_7 C4A_7 C5_7 -179.8(10) . . . . ?
C3_7 N4_7 C4A_7 C8A_7 1.4(16) . . . . ?
N4_7 C4A_7 C5_7 F009 -0.3(16) . . . . ?
N4_7 C4A_7 C5_7 C6_7 175.8(12) . . . . ?
N4_7 C4A_7 C8A_7 C1_7 -0.3(18) . . . . ?
N4_7 C4A_7 C8A_7 C8_7 -177.5(12) . . . . ?
C4A_7 C5_7 C6_7 N018 -176.0(10) . . . . ?
C4A_7 C5_7 C6_7 C7_7 2.5(19) . . . . ?
C5_7 C4A_7 C8A_7 C1_7 -179.0(12) . . . . ?
C5_7 C4A_7 C8A_7 C8_7 3.7(18) . . . . ?
C5_7 C6_7 C7_7 C8_7 1.9(18) . . . . ?
C6_7 N018 C02F O01T -3(3) . . . . ?
C6_7 N018 C02F C3_8 -179.6(11) . . . . ?
C6_7 C7_7 C8_7 C8A_7 -3.5(19) . . . . ?
C7_7 C8_7 C8A_7 C1_7 -176.5(12) . . . . ?
C7_7 C8_7 C8A_7 C4A_7 0.7(19) . . . . ?
C8A_7 C1_7 C_7 C3_7 0(2) . . . . ?
C8A_7 C4A_7 C5_7 F009 178.5(10) . . . . ?
C8A_7 C4A_7 C5_7 C6_7 -5.4(18) . . . . ?
C1_8 C_8 C3_8 C02F 175.6(13) . . . . ?
C1_8 C_8 C3_8 N4_8 -3(3) . . . . ?
C_8 C1_8 C8A_8 C4A_8 -2(2) . . . . ?
C_8 C1_8 C8A_8 C8_8 174.7(14) . . . . ?
C_8 C3_8 N4_8 C4A_8 -1(2) . . . . ?
C3_8 N4_8 C4A_8 C5_8 -178.8(11) . . . . ?
C3_8 N4_8 C4A_8 C8A_8 3.2(18) . . . . ?
N4_8 C4A_8 C5_8 F3 -5.0(18) . . . . ?
N4_8 C4A_8 C5_8 C6_8 178.6(11) . . . . ?
N4_8 C4A_8 C8A_8 C1_8 -2(2) . . . . ?
N4_8 C4A_8 C8A_8 C8_8 -178.8(12) . . . . ?
C4A_8 C5_8 C6_8 N00Z -179.2(13) . . . . ?
C4A_8 C5_8 C6_8 C7_8 0(2) . . . . ?
C5_8 C4A_8 C8A_8 C1_8 -179.8(13) . . . . ?
C5_8 C4A_8 C8A_8 C8_8 3(2) . . . . ?
C5_8 C6_8 C7_8 C8_8 4(2) . . . . ?
C6_8 N00Z C01K O010 -6(2) . . . . ?
C6_8 N00Z C01K C3_1 175.4(12) . . . . ?
C6_8 C7_8 C8_8 C8A_8 -4(2) . . . . ?
C7_8 C8_8 C8A_8 C1_8 -176.7(14) . . . . ?
C7_8 C8_8 C8A_8 C4A_8 0(2) . . . . ?
C8A_8 C1_8 C_8 C3_8 5(2) . . . . ?
C8A_8 C4A_8 C5_8 F3 172.9(12) . . . . ?
C8A_8 C4A_8 C5_8 C6_8 -3(2) . . . . ?
C1_9 O024 C064 C06W 162.3(16) . . . . ?
C1_9 C_9 C3_9 C10 -179.6(15) . . . . ?
C1_9 C_9 C3_9 N4_9 3(2) . . . . ?
C_9 C1_9 C8A_9 C4A_9 0.7(19) . . . . ?
C_9 C1_9 C8A_9 C8_9 -175.3(12) . . . . ?
C_9 C3_9 N4_9 C4A_9 2(2) . . . . ?
C3_9 N4_9 C4A_9 C5_9 173.3(13) . . . . ?
C3_9 N4_9 C4A_9 C8A_9 -5.3(18) . . . . ?
N4_9 C4A_9 C5_9 F007 3(2) . . . . ?
N4_9 C4A_9 C5_9 C6_9 177.2(12) . . . . ?
N4_9 C4A_9 C8A_9 C1_9 4.0(19) . . . . ?
N4_9 C4A_9 C8A_9 C8_9 -180.0(11) . . . . ?
C4A_9 C5_9 C6_9 N026 -177.6(13) . . . . ?
C4A_9 C5_9 C6_9 C7_9 2(2) . . . . ?
C5_9 C4A_9 C8A_9 C1_9 -174.6(13) . . . . ?
C5_9 C4A_9 C8A_9 C8_9 1(2) . . . . ?
C5_9 C6_9 C7_9 C8_9 2(2) . . . . ?
C6_9 N026 C02Z O015 0(3) . . . . ?
C6_9 N026 C02Z C3_13 168.7(13) . . . . ?
C6_9 C7_9 C8_9 C8A_9 -5(2) . . . . ?
C7_9 C8_9 C8A_9 C1_9 178.9(13) . . . . ?
C7_9 C8_9 C8A_9 C4A_9 3(2) . . . . ?
C8A_9 C1_9 C_9 C3_9 -4(2) . . . . ?
C8A_9 C4A_9 C5_9 F007 -178.9(12) . . . . ?
C8A_9 C4A_9 C5_9 C6_9 -4(2) . . . . ?
C1_10 O02J C05Z C072 -170.4(18) . . . . ?
C1_10 C_10 C3_10 C01Y -179.8(14) . . . . ?
C1_10 C_10 C3_10 N4_10 -3(2) . . . . ?
C_10 C1_10 C8A_10 C4A_10 -1(2) . . . . ?
C_10 C1_10 C8A_10 C8_10 -174.1(14) . . . . ?
C_10 C3_10 N4_10 C4A_10 5.8(17) . . . . ?
C3_10 N4_10 C4A_10 C5_10 176.9(11) . . . . ?
C3_10 N4_10 C4A_10 C8A_10 -6.7(18) . . . . ?
N4_10 C4A_10 C5_10 F2 -1(2) . . . . ?
N4_10 C4A_10 C5_10 C6_10 179.6(12) . . . . ?
N4_10 C4A_10 C8A_10 C1_10 4(2) . . . . ?
N4_10 C4A_10 C8A_10 C8_10 177.4(12) . . . . ?
C4A_10 C5_10 C6_10 N6 -178.5(12) . . . . ?
C4A_10 C5_10 C6_10 C7_10 -1(2) . . . . ?
C5_10 C4A_10 C8A_10 C1_10 -179.2(13) . . . . ?
C5_10 C4A_10 C8A_10 C8_10 -6(2) . . . . ?
C5_10 C6_10 C7_10 C8_10 3(2) . . . . ?
C6_10 N6 C1 O048 4(4) . . . . ?
C6_10 N6 C1 C3_15 -178.6(13) . . . . ?
C6_10 C7_10 C8_10 C8A_10 -6(2) . . . . ?
C7_10 C8_10 C8A_10 C1_10 -179.6(14) . . . . ?
C7_10 C8_10 C8A_10 C4A_10 8(2) . . . . ?
C8A_10 C1_10 C_10 C3_10 0(2) . . . . ?
C8A_10 C4A_10 C5_10 F2 -177.9(13) . . . . ?
C8A_10 C4A_10 C5_10 C6_10 3(2) . . . . ?
C1_11 C_11 C3_11 C7 -179.1(18) . . . . ?
C1_11 C_11 C3_11 N4_11 8(3) . . . . ?
C_11 C1_11 C8A_11 C4A_11 8(4) . . . . ?
C_11 C1_11 C8A_11 C8_11 176(2) . . . . ?
C_11 C3_11 N4_11 C4A_11 -7.6(19) . . . . ?
C3_11 N4_11 C4A_11 C5_11 -171.8(12) . . . . ?
C3_11 N4_11 C4A_11 C8A_11 7.0(18) . . . . ?
N4_11 C4A_11 C5_11 F004 -11.5(19) . . . . ?
N4_11 C4A_11 C5_11 C6_11 180.0(11) . . . . ?
N4_11 C4A_11 C8A_11 C1_11 -7(3) . . . . ?
N4_11 C4A_11 C8A_11 C8_11 -175.5(16) . . . . ?
C4A_11 C5_11 C6_11 N01O -179.5(14) . . . . ?
C4A_11 C5_11 C6_11 C7_11 -2(2) . . . . ?
C5_11 C4A_11 C8A_11 C1_11 171.6(19) . . . . ?
C5_11 C4A_11 C8A_11 C8_11 3(3) . . . . ?
C5_11 C6_11 C7_11 C8_11 -1(3) . . . . ?
C6_11 N01O C01Y O00G -6(2) . . . . ?
C6_11 N01O C01Y C3_10 167.7(12) . . . . ?
C6_11 C7_11 C8_11 C8A_11 6(3) . . . . ?
C7_11 C8_11 C8A_11 C1_11 -175(2) . . . . ?
C7_11 C8_11 C8A_11 C4A_11 -7(3) . . . . ?
C8A_11 C1_11 C_11 C3_11 -8(4) . . . . ?
C8A_11 C4A_11 C5_11 F004 169.7(13) . . . . ?
C8A_11 C4A_11 C5_11 C6_11 1(2) . . . . ?
C1_12 O00L C05L C06G 174.6(14) . . . . ?
C1_12 C_12 C3_12 C019 -178.3(13) . . . . ?
C1_12 C_12 C3_12 N4_12 -1(2) . . . . ?
C_12 C1_12 C8A_12 C4A_12 -7.0(18) . . . . ?
C_12 C1_12 C8A_12 C8_12 177.2(12) . . . . ?
C_12 C3_12 N4_12 C4A_12 -1.2(17) . . . . ?
C3_12 N4_12 C4A_12 C5_12 179.3(10) . . . . ?
C3_12 N4_12 C4A_12 C8A_12 -0.4(17) . . . . ?
N4_12 C4A_12 C5_12 F1 -0.8(16) . . . . ?
N4_12 C4A_12 C5_12 C6_12 177.2(11) . . . . ?
N4_12 C4A_12 C8A_12 C1_12 4.6(17) . . . . ?
N4_12 C4A_12 C8A_12 C8_12 -179.4(11) . . . . ?
C4A_12 C5_12 C6_12 N03P -179.8(10) . . . . ?
C4A_12 C5_12 C6_12 C7_12 4.3(17) . . . . ?
C5_12 C4A_12 C8A_12 C1_12 -175.2(11) . . . . ?
C5_12 C4A_12 C8A_12 C8_12 0.8(17) . . . . ?
C5_12 C6_12 C7_12 C8_12 -3.4(17) . . . . ?
C6_12 N03P C7 O01R 7(3) . . . . ?
C6_12 N03P C7 C3_11 -172.2(11) . . . . ?
C6_12 C7_12 C8_12 C8A_12 1.3(17) . . . . ?
C7_12 C8_12 C8A_12 C1_12 175.7(11) . . . . ?
C7_12 C8_12 C8A_12 C4A_12 0.1(18) . . . . ?
C8A_12 C1_12 C_12 C3_12 6(2) . . . . ?
C8A_12 C4A_12 C5_12 F1 179.0(10) . . . . ?
C8A_12 C4A_12 C5_12 C6_12 -3.0(17) . . . . ?
C1_13 O016 C03X C06B 180.0(12) . . . . ?
C1_13 C_13 C3_13 C02Z 176.0(17) . . . . ?
C1_13 C_13 C3_13 N4_13 -10(2) . . . . ?
C_13 C1_13 C8A_13 C4A_13 2(3) . . . . ?
C_13 C1_13 C8A_13 C8_13 -177.6(18) . . . . ?
C_13 C3_13 N4_13 C4A_13 9(2) . . . . ?
C3_13 N4_13 C4A_13 C5_13 177.0(12) . . . . ?
C3_13 N4_13 C4A_13 C8A_13 -3(2) . . . . ?
N4_13 C4A_13 C5_13 F00A 0(2) . . . . ?
N4_13 C4A_13 C5_13 C6_13 -176.0(14) . . . . ?
N4_13 C4A_13 C8A_13 C1_13 -2(2) . . . . ?
N4_13 C4A_13 C8A_13 C8_13 176.9(14) . . . . ?
C4A_13 C5_13 C6_13 N00N 178.0(13) . . . . ?
C4A_13 C5_13 C6_13 C7_13 -2(2) . . . . ?
C5_13 C4A_13 C8A_13 C1_13 177.6(14) . . . . ?
C5_13 C4A_13 C8A_13 C8_13 -3(2) . . . . ?
C5_13 C6_13 C7_13 C8_13 0(2) . . . . ?
C6_13 N00N C019 O01B 3(3) . . . . ?
C6_13 N00N C019 C3_12 178.4(13) . . . . ?
C6_13 C7_13 C8_13 C8A_13 1(2) . . . . ?
C7_13 C8_13 C8A_13 C1_13 -180.0(14) . . . . ?
C7_13 C8_13 C8A_13 C4A_13 1(2) . . . . ?
C8A_13 C1_13 C_13 C3_13 4(3) . . . . ?
C8A_13 C4A_13 C5_13 F00A 179.9(12) . . . . ?
C8A_13 C4A_13 C5_13 C6_13 4(2) . . . . ?
C1_14 O08A C58 C92 164(2) . . . . ?
C1_14 C_14 C3_14 C05W -178.2(19) . . . . ?
C1_14 C_14 C3_14 N4_14 -1(4) . . . . ?
C_14 C1_14 C8A_14 C4A_14 1(3) . . . . ?
C_14 C1_14 C8A_14 C8_14 177.2(18) . . . . ?
C_14 C3_14 N4_14 C4A_14 -3(3) . . . . ?
C3_14 C05W N060 C6_16 178(2) . . . . ?
C3_14 N4_14 C4A_14 C5_14 176.6(16) . . . . ?
C3_14 N4_14 C4A_14 C8A_14 6(2) . . . . ?
N4_14 C4A_14 C5_14 F4 4(2) . . . . ?
N4_14 C4A_14 C5_14 C6_14 177.3(14) . . . . ?
N4_14 C4A_14 C8A_14 C1_14 -5(3) . . . . ?
N4_14 C4A_14 C8A_14 C8_14 178.5(13) . . . . ?
C4A_14 C5_14 C6_14 N01S -173.0(14) . . . . ?
C4A_14 C5_14 C6_14 C7_14 10(2) . . . . ?
C5_14 C4A_14 C8A_14 C1_14 -175.0(16) . . . . ?
C5_14 C4A_14 C8A_14 C8_14 9(3) . . . . ?
C5_14 C6_14 C7_14 C8_14 -4(2) . . . . ?
C6_14 N01S C10 O01V -8(3) . . . . ?
C6_14 N01S C10 C3_9 179.4(12) . . . . ?
C6_14 C7_14 C8_14 C8A_14 0(2) . . . . ?
C7_14 C8_14 C8A_14 C1_14 -178.7(15) . . . . ?
C7_14 C8_14 C8A_14 C4A_14 -2(2) . . . . ?
C8A_14 C1_14 C_14 C3_14 2(4) . . . . ?
C8A_14 C4A_14 C5_14 F4 173.9(16) . . . . ?
C8A_14 C4A_14 C5_14 C6_14 -12(2) . . . . ?
C1_15 C_15 C3_15 C1 -179(2) . . . . ?
C1_15 C_15 C3_15 N4_15 -4(3) . . . . ?
C_15 C1_15 C8A_15 C4A_15 5(5) . . . . ?
C_15 C1_15 C8A_15 C8_15 -179(2) . . . . ?
C_15 C3_15 N4_15 C4A_15 2(3) . . . . ?
C3_15 N4_15 C4A_15 C5_15 180(2) . . . . ?
C3_15 N4_15 C4A_15 C8A_15 2(3) . . . . ?
N4_15 C4A_15 C5_15 F03J -1(4) . . . . ?
N4_15 C4A_15 C5_15 C6_15 -176.6(18) . . . . ?
N4_15 C4A_15 C8A_15 C1_15 -6(4) . . . . ?
N4_15 C4A_15 C8A_15 C8_15 177(2) . . . . ?
C4A_15 C5_15 C6_15 N053 174(3) . . . . ?
C4A_15 C5_15 C6_15 C7_15 6(4) . . . . ?
C5_15 C4A_15 C8A_15 C1_15 176(3) . . . . ?
C5_15 C4A_15 C8A_15 C8_15 0(4) . . . . ?
C5_15 C6_15 C7_15 C8_15 -14(5) . . . . ?
C6_15 N053 C13 O141 38(6) . . . . ?
C6_15 N053 C13 C3_16 -177(3) . . . . ?
C6_15 C7_15 C8_15 C8A_15 15(6) . . . . ?
C7_15 C8_15 C8A_15 C1_15 175(4) . . . . ?
C7_15 C8_15 C8A_15 C4A_15 -8(5) . . . . ?
C8A_15 C1_15 C_15 C3_15 0(4) . . . . ?
C8A_15 C4A_15 C5_15 F03J 176.3(16) . . . . ?
C8A_15 C4A_15 C5_15 C6_15 1(5) . . . . ?
C1_16 C_16 C3_16 C13 -155(4) . . . . ?
C1_16 C_16 C3_16 N4_16 5(5) . . . . ?
C_16 C1_16 C8A_16 C4A_16 14(4) . . . . ?
C_16 C1_16 C8A_16 C8_16 178(4) . . . . ?
C_16 C3_16 N4_16 C4A_16 9(4) . . . . ?
C3_16 N4_16 C4A_16 C5_16 -175(2) . . . . ?
C3_16 N4_16 C4A_16 C8A_16 -10(5) . . . . ?
N4_16 C4A_16 C5_16 F5 -16(4) . . . . ?
N4_16 C4A_16 C5_16 C6_16 -177(3) . . . . ?
N4_16 C4A_16 C8A_16 C1_16 -2(5) . . . . ?
N4_16 C4A_16 C8A_16 C8_16 -166(4) . . . . ?
C4A_16 C5_16 C6_16 N060 178(2) . . . . ?
C4A_16 C5_16 C6_16 C7_16 -20(5) . . . . ?
C5_16 C4A_16 C8A_16 C1_16 164(3) . . . . ?
C5_16 C4A_16 C8A_16 C8_16 -1(5) . . . . ?
C5_16 C6_16 C7_16 C8_16 5(5) . . . . ?
C6_16 C7_16 C8_16 C8A_16 13(6) . . . . ?
C7_16 C8_16 C8A_16 C1_16 -180(3) . . . . ?
C7_16 C8_16 C8A_16 C4A_16 -15(7) . . . . ?
C8A_16 C1_16 C_16 C3_16 -16(4) . . . . ?
C8A_16 C4A_16 C5_16 F5 178(2) . . . . ?
C8A_16 C4A_16 C5_16 C6_16 18(5) . . . . ?
C1_17 C2_17 C3_17 C4_17 0.7(18) . . . . ?
C2_17 C1_17 C6_17 C5_17 -6(3) . . . . ?
C2_17 C3_17 C4_17 Cl04 -176.3(12) . . . . ?
C2_17 C3_17 C4_17 C5_17 3(3) . . . . ?
C3_17 C4_17 C5_17 C6_17 -7(3) . . . . ?
C4_17 C5_17 C6_17 C1_17 9(3) . . . . ?
C6_17 C1_17 C2_17 C3_17 0.9(18) . . . . ?
C1_18 C2_18 C3_18 C4_18 5.9(18) . . . . ?
C2_18 C1_18 C6_18 C5_18 -2(3) . . . . ?
C2_18 C3_18 C4_18 C5_18 -16(2) . . . . ?
C3_18 C4_18 C5_18 C6_18 18(3) . . . . ?
C4_18 C5_18 C6_18 C1_18 -9(3) . . . . ?
C6_18 C1_18 C2_18 C3_18 3.2(19) . . . . ?
C1_19 C2_19 C3_19 C4_19 0(2) . . . . ?
C2_19 C1_19 C6_19 C5_19 -5(5) . . . . ?
C2_19 C3_19 C4_19 C5_19 2(5) . . . . ?
C3_19 C4_19 C5_19 C6_19 -5(6) . . . . ?
C4_19 C5_19 C6_19 C1_19 7(6) . . . . ?
C6_19 C1_19 C2_19 Cl07 -163(3) . . . . ?
C6_19 C1_19 C2_19 C3_19 1(2) . . . . ?
C1_20 C2_20 C3_20 C4_20 2(2) . . . . ?
C2_20 C1_20 C6_20 Cl2 -177.9(11) . . . . ?
C2_20 C1_20 C6_20 C5_20 -1(3) . . . . ?
C2_20 C3_20 C4_20 C5_20 -1(4) . . . . ?
C3_20 C4_20 C5_20 C6_20 -1(5) . . . . ?
C4_20 C5_20 C6_20 Cl2 178(2) . . . . ?
C4_20 C5_20 C6_20 C1_20 1(4) . . . . ?
C6_20 C1_20 C2_20 C3_20 -0.8(17) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.877 -0.416 -0.291 12538.3 2766.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_original_sample_id qf8
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
;
_oxdiff_exptl_absorpt_empirical_full_max 1.728
_oxdiff_exptl_absorpt_empirical_full_min 0.595
####################################################################### 
# 
# 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_qf12_ccdc_sq
_database_code_depnum_ccdc_archive 'CCDC 2161479'
loop_
_audit_author_name
_audit_author_address
'Brice Kauffmann'
;CNRS
France
;
_audit_update_record             
;
2022-04-12 deposited with the CCDC.	2022-04-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_SHFSU01_qf12_ccdc_sq        
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: This is due to disorder in the structure
;
_vrf_THETM01_qf12_ccdc_sq        
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal was poorly diffracting at higher Bragg angles.
;
_vrf_PLAT080_qf12_ccdc_sq        
;
PROBLEM: Maximum Shift/Error ............................       2.28 Why ?
RESPONSE: This is due to disorder in the structure (large solvent content)
;
_vrf_PLAT082_qf12_ccdc_sq        
;
PROBLEM: High R1 Value ..................................       0.22 Report
RESPONSE: Large structure with disorder and weak diffraction data
;
_vrf_PLAT084_qf12_ccdc_sq        
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.55 Report
RESPONSE: Large structure with disorder and weak diffraction data
;
_vrf_PLAT213_qf12_ccdc_sq        
;
PROBLEM: Atom C54             has ADP max/min Ratio .....        5.2 prolat
RESPONSE: This is due to disordred side chains
;
_vrf_PLAT934_qf12_ccdc_sq        
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..         35 Check
RESPONSE: Large structure and weak diffraction data
;
_vrf_PLAT213_qf12_ccdc_sq_2      
;
PROBLEM: Atom C424            has ADP max/min Ratio .....        4.6 prolat
RESPONSE: This is due to disordred side chains
;
_vrf_PLAT220_qf12_ccdc_sq        
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        7.9 Ratio
RESPONSE: This is due to disordred side chains
;
_vrf_PLAT242_qf12_ccdc_sq        
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C30 Check
RESPONSE: This is due to disordred side chains
;
_vrf_PLAT340_qf12_ccdc_sq        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02248 Ang.
RESPONSE: This is due to disordred side chains
;
_vrf_PLAT360_qf12_ccdc_sq        
;
PROBLEM: Short  C(sp3)-C(sp3) Bond  C118     - C384     .       1.31 Ang.
RESPONSE: This is due to disordred side chains
;
_vrf_PLAT412_qf12_ccdc_sq        
;
PROBLEM: Short Intra XH3 .. XHn     H38F     ..H50A     .       1.79 Ang.
RESPONSE: This is due to disordred side chains
;
_vrf_PLAT413_qf12_ccdc_sq        
;
PROBLEM: Short Inter XH3 .. XHn     H10A     ..H24      .       1.92 Ang.
RESPONSE: This is due to disordred side chains
;
# Added during the CSD deposition process: Tuesday 12 April 2022 06:32 PM
# end Validation Reply Form

_audit_creation_date             2022-04-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
b.kauffmann@iecb.u-bordeaux.fr
_chemical_name_common            ?
_chemical_name_systematic        qf12macro
_chemical_formula_moiety         '2(C168 H156 F12 N24 O24), 2(C6 H5 Cl)'
_chemical_formula_sum            'C348 H321 Cl2 F24 N48 O48'
_chemical_formula_weight         6470.41
_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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   24.6529(8)
_cell_length_b                   28.2336(8)
_cell_length_c                   32.8540(10)
_cell_angle_alpha                76.852(2)
_cell_angle_beta                 72.247(3)
_cell_angle_gamma                74.951(3)
_cell_volume                     20757(1)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13140
_cell_measurement_temperature    135
_cell_measurement_theta_max      45.3510
_cell_measurement_theta_min      2.0880
_cell_oxdiff_angle_alpha         76.852(2)
_cell_oxdiff_angle_beta          72.247(3)
_cell_oxdiff_angle_gamma         74.951(3)
_cell_oxdiff_length_a            24.6529(8)
_cell_oxdiff_length_b            28.2336(8)
_cell_oxdiff_length_c            32.8540(10)
_cell_oxdiff_measurement_reflns_used 13140
_cell_oxdiff_volume              20757(1)
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.963
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    1.035
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6758
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_av_unetI/netI     0.0977
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            101599
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        43.987
_diffrn_reflns_theta_max         43.987
_diffrn_reflns_theta_min         1.922
_diffrn_ambient_temperature      135
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00  90.00   1.00    1.00    --    0.00  55.00  90.00  178
  2  ω    -88.00  90.00   1.00    1.00    --    0.00  46.00 150.00  178
  3  ω   -161.00   1.00   1.00   20.00    --  -75.30  55.00  91.70  162
  4  ω    -78.00 -44.00   1.00   20.00    --  -75.30  55.00 -21.77   34
  5  ω   -159.00  14.00   1.00   20.00    --  -75.30  52.00 -85.43  173
  6  ω   -165.00  12.00   1.00   20.00    --  -75.30  55.00 -64.39  177
  7  ω   -162.00-129.00   1.00   20.00    --  -75.30  55.00 130.09   33
  8  ω    -25.00  13.00   1.00   20.00    --  -75.30  55.00 130.09   38
  9  ω   -162.00-116.00   1.00   20.00    --  -75.30  55.00-130.74   46
 10  ω   -111.00   5.00   1.00   20.00    --  -75.30  55.00-130.74  116
 11  ω   -165.00-130.00   1.00   20.00    --  -75.30  55.00-174.14   35
 12  ω   -151.00-125.00   1.00   20.00    --  -75.30  55.00 -11.73   26
 13  ω   -165.00 -98.00   1.00   20.00    --  -75.30  55.00  44.07   67
 14  ω    -65.00 -15.00   1.00   20.00    --  -75.30  55.00-174.14   50
 15  ω   -124.00 -33.00   1.00   20.00    --  -75.30  55.00 -11.73   91
 16  ω   -165.00  14.00   1.00   20.00    --  -75.30  55.00-151.19  179
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku FRX'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0123022000
_diffrn_orient_matrix_UB_12      0.0462246000
_diffrn_orient_matrix_UB_13      -0.0338867000
_diffrn_orient_matrix_UB_21      0.0425862000
_diffrn_orient_matrix_UB_22      0.0071460000
_diffrn_orient_matrix_UB_23      0.0229491000
_diffrn_orient_matrix_UB_31      0.0502951000
_diffrn_orient_matrix_UB_32      -0.0330148000
_diffrn_orient_matrix_UB_33      -0.0285291000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18103
_reflns_number_total             31689
_reflns_odcompleteness_completeness 98.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     54.18
_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 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXD  (Sheldrick, 2008)'
_refine_diff_density_max         1.273
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.257
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3679
_refine_ls_number_reflns         31689
_refine_ls_number_restraints     72118
_refine_ls_R_factor_all          0.2792
_refine_ls_R_factor_gt           0.2225
_refine_ls_restrained_S_all      2.232
_refine_ls_shift/su_max          2.277
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4996
_refine_ls_wR_factor_ref         0.5454
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C24-C54
 1.54 with sigma of 0.02
 O325-C396 = C44-C396 = C44-C100 = C44-C41
 1.54 with sigma of 0.02
 C41-C396 = C396-C100
 2.8 with sigma of 0.02
 C424-C394
 1.54 with sigma of 0.02
 C64-C157 = C370-C157
 2.8 with sigma of 0.02
 C415-C392 = C448-C415 = C415-C299
 1.54 with sigma of 0.02
 C46-C357
 1.54 with sigma of 0.02
 C370-C30 = C30-C157 = C64-C30
 1.54 with sigma of 0.02
 C41-C100
 2.8 with sigma of 0.02
 C73-C24 = C54-C24 = C24-C2
 1.54 with sigma of 0.02
 C33-C23 = C42-C23
 1.54 with sigma of 0.02
 C10-C1 = C442-C34 = C37-C1 = C123-C107 = C408-C22
 1.54 with sigma of 0.002
 C1_1-C2_1 \\sim C2_1-C3_1 \\sim C3_1-N4_1 \\sim N4_1-C4A_1 \\sim C1_1-C8A_1
\\sim C4A_1-C5_1 ~
 C5_1-C6_1 \\sim C6_1-C7_1 \\sim C8_1-C8A_1 \\sim C7_1-C8_1 \\sim C4A_1-C8A_1
 C1_2-C2_2 \\sim C2_2-C3_2 \\sim C3_2-N4_2 \\sim N4_2-C4A_2 \\sim C1_2-C8A_2
\\sim C4A_2-C5_2 ~
 C5_2-C6_2 \\sim C6_2-C7_2 \\sim C8_2-C8A_2 \\sim C7_2-C8_2 \\sim C4A_2-C8A_2
 C1_3-C2_3 \\sim C2_3-C3_3 \\sim C3_3-N4_3 \\sim N4_3-C4A_3 \\sim C1_3-C8A_3
\\sim C4A_3-C5_3 ~
 C5_3-C6_3 \\sim C6_3-C7_3 \\sim C8_3-C8A_3 \\sim C7_3-C8_3 \\sim C4A_3-C8A_3
 C1_4-C2_4 \\sim C2_4-C3_4 \\sim C3_4-N4_4 \\sim N4_4-C4A_4 \\sim C1_4-C8A_4
\\sim C4A_4-C5_4 ~
 C5_4-C6_4 \\sim C6_4-C7_4 \\sim C8_4-C8A_4 \\sim C7_4-C8_4 \\sim C4A_4-C8A_4
 C1_5-C2_5 \\sim C2_5-C3_5 \\sim C3_5-N4_5 \\sim N4_5-C4A_5 \\sim C1_5-C8A_5
\\sim C4A_5-C5_5 ~
 C5_5-C6_5 \\sim C6_5-C7_5 \\sim C8_5-C8A_5 \\sim C7_5-C8_5 \\sim C4A_5-C8A_5
 C1_6-C2_6 \\sim C2_6-C3_6 \\sim C3_6-N4_6 \\sim N4_6-C4A_6 \\sim C1_6-C8A_6
\\sim C4A_6-C5_6 ~
 C5_6-C6_6 \\sim C6_6-C7_6 \\sim C8_6-C8A_6 \\sim C7_6-C8_6 \\sim C4A_6-C8A_6
 C1_7-C2_7 \\sim C2_7-C3_7 \\sim C3_7-N4_7 \\sim N4_7-C4A_7 \\sim C1_7-C8A_7
\\sim C4A_7-C5_7 ~
 C5_7-C6_7 \\sim C6_7-C7_7 \\sim C8_7-C8A_7 \\sim C7_7-C8_7 \\sim C4A_7-C8A_7
 C1_8-C2_8 \\sim C2_8-C3_8 \\sim C3_8-N4_8 \\sim N4_8-C4A_8 \\sim C1_8-C8A_8
\\sim C4A_8-C5_8 ~
 C5_8-C6_8 \\sim C6_8-C7_8 \\sim C8_8-C8A_8 \\sim C7_8-C8_8 \\sim C4A_8-C8A_8
 C1_9-C2_9 \\sim C2_9-C3_9 \\sim C3_9-N4_9 \\sim N4_9-C4A_9 \\sim C1_9-C8A_9
\\sim C4A_9-C5_9 ~
 C5_9-C6_9 \\sim C6_9-C7_9 \\sim C8_9-C8A_9 \\sim C7_9-C8_9 \\sim C4A_9-C8A_9
 C1_10-C2_10 \\sim C2_10-C3_10 \\sim C3_10-N4_10 \\sim N4_10-C4A_10 \\sim
C1_10-C8A_10 ~
 C4A_10-C5_10 \\sim C5_10-C6_10 \\sim C6_10-C7_10 \\sim C8_10-C8A_10 \\sim
C7_10-C8_10 \\sim C4A_10-
 C8A_10
 C1_11-C2_11 \\sim C2_11-C3_11 \\sim C3_11-N4_11 \\sim N4_11-C4A_11 \\sim
C1_11-C8A_11 ~
 C4A_11-C5_11 \\sim C5_11-C6_11 \\sim C6_11-C7_11 \\sim C8_11-C8A_11 \\sim
C7_11-C8_11 \\sim C4A_11-
 C8A_11
 C1_12-C2_12 \\sim C2_12-C3_12 \\sim C3_12-N4_12 \\sim N4_12-C4A_12 \\sim
C1_12-C8A_12 ~
 C4A_12-C5_12 \\sim C5_12-C6_12 \\sim C6_12-C7_12 \\sim C8_12-C8A_12 \\sim
C7_12-C8_12 \\sim C4A_12-
 C8A_12
 C1_13-C2_13 \\sim C2_13-C3_13 \\sim C3_13-N4_13 \\sim N4_13-C4A_13 \\sim
C1_13-C8A_13 ~
 C4A_13-C5_13 \\sim C5_13-C6_13 \\sim C6_13-C7_13 \\sim C8_13-C8A_13 \\sim
C7_13-C8_13 \\sim C4A_13-
 C8A_13
 C1_14-C2_14 \\sim C2_14-C3_14 \\sim C3_14-N4_14 \\sim N4_14-C4A_14 \\sim
C1_14-C8A_14 ~
 C4A_14-C5_14 \\sim C5_14-C6_14 \\sim C6_14-C7_14 \\sim C8_14-C8A_14 \\sim
C7_14-C8_14 \\sim C4A_14-
 C8A_14
 C1_15-C2_15 \\sim C2_15-C3_15 \\sim C3_15-N4_15 \\sim N4_15-C4A_15 \\sim
C1_15-C8A_15 ~
 C4A_15-C5_15 \\sim C5_15-C6_15 \\sim C6_15-C7_15 \\sim C8_15-C8A_15 \\sim
C7_15-C8_15 \\sim C4A_15-
 C8A_15
 C1_16-C2_16 \\sim C2_16-C3_16 \\sim C3_16-N4_16 \\sim N4_16-C4A_16 \\sim
C1_16-C8A_16 ~
 C4A_16-C5_16 \\sim C5_16-C6_16 \\sim C6_16-C7_16 \\sim C8_16-C8A_16 \\sim
C7_16-C8_16 \\sim C4A_16-
 C8A_16
 C1_17-C2_17 \\sim C2_17-C3_17 \\sim C3_17-N4_17 \\sim N4_17-C4A_17 \\sim
C1_17-C8A_17 ~
 C4A_17-C5_17 \\sim C5_17-C6_17 \\sim C6_17-C7_17 \\sim C8_17-C8A_17 \\sim
C7_17-C8_17 \\sim C4A_17-
 C8A_17
 C1_18-C2_18 \\sim C2_18-C3_18 \\sim C3_18-N4_18 \\sim N4_18-C4A_18 \\sim
C1_18-C8A_18 ~
 C4A_18-C5_18 \\sim C5_18-C6_18 \\sim C6_18-C7_18 \\sim C8_18-C8A_18 \\sim
C7_18-C8_18 \\sim C4A_18-
 C8A_18
 C1_19-C2_19 \\sim C2_19-C3_19 \\sim C3_19-N4_19 \\sim N4_19-C4A_19 \\sim
C1_19-C8A_19 ~
 C4A_19-C5_19 \\sim C5_19-C6_19 \\sim C6_19-C7_19 \\sim C8_19-C8A_19 \\sim
C7_19-C8_19 \\sim C4A_19-
 C8A_19
 C1_20-C2_20 \\sim C2_20-C3_20 \\sim C3_20-N4_20 \\sim N4_20-C4A_20 \\sim
C1_20-C8A_20 ~
 C4A_20-C5_20 \\sim C5_20-C6_20 \\sim C6_20-C7_20 \\sim C8_20-C8A_20 \\sim
C7_20-C8_20 \\sim C4A_20-
 C8A_20
 C1_21-C2_21 \\sim C2_21-C3_21 \\sim C3_21-N4_21 \\sim N4_21-C4A_21 \\sim
C1_21-C8A_21 ~
 C4A_21-C5_21 \\sim C5_21-C6_21 \\sim C6_21-C7_21 \\sim C8_21-C8A_21 \\sim
C7_21-C8_21 \\sim C4A_21-
 C8A_21
 C1_22-C2_22 \\sim C2_22-C3_22 \\sim C3_22-N4_22 \\sim N4_22-C4A_22 \\sim
C1_22-C8A_22 ~
 C4A_22-C5_22 \\sim C5_22-C6_22 \\sim C6_22-C7_22 \\sim C8_22-C8A_22 \\sim
C7_22-C8_22 \\sim C4A_22-
 C8A_22
 C1_23-C2_23 \\sim C2_23-C3_23 \\sim C3_23-N4_23 \\sim N4_23-C4A_23 \\sim
C1_23-C8A_23 ~
 C4A_23-C5_23 \\sim C5_23-C6_23 \\sim C6_23-C7_23 \\sim C8_23-C8A_23 \\sim
C7_23-C8_23 \\sim C4A_23-
 C8A_23
 C1_24-C2_24 \\sim C2_24-C3_24 \\sim C3_24-N4_24 \\sim N4_24-C4A_24 \\sim
C1_24-C8A_24 ~
 C4A_24-C5_24 \\sim C5_24-C6_24 \\sim C6_24-C7_24 \\sim C8_24-C8A_24 \\sim
C7_24-C8_24 \\sim C4A_24-
 C8A_24
 with sigma of 0.02
 C5_1-C7_1 \\sim C4A_1-C6_1 \\sim C6_1-C8_1 \\sim N4_1-C5_1 \\sim C7_1-C8A_1
\\sim C3_1-C4A_1 ~
 C2_1-N4_1 \\sim C1_1-C8_1 \\sim C1_1-C3_1 \\sim C2_1-C8A_1
 C5_2-C7_2 \\sim C4A_2-C6_2 \\sim C6_2-C8_2 \\sim N4_2-C5_2 \\sim C7_2-C8A_2
\\sim C3_2-C4A_2 ~
 C2_2-N4_2 \\sim C1_2-C8_2 \\sim C1_2-C3_2 \\sim C2_2-C8A_2
 C5_3-C7_3 \\sim C4A_3-C6_3 \\sim C6_3-C8_3 \\sim N4_3-C5_3 \\sim C7_3-C8A_3
\\sim C3_3-C4A_3 ~
 C2_3-N4_3 \\sim C1_3-C8_3 \\sim C1_3-C3_3 \\sim C2_3-C8A_3
 C5_4-C7_4 \\sim C4A_4-C6_4 \\sim C6_4-C8_4 \\sim N4_4-C5_4 \\sim C7_4-C8A_4
\\sim C3_4-C4A_4 ~
 C2_4-N4_4 \\sim C1_4-C8_4 \\sim C1_4-C3_4 \\sim C2_4-C8A_4
 C5_5-C7_5 \\sim C4A_5-C6_5 \\sim C6_5-C8_5 \\sim N4_5-C5_5 \\sim C7_5-C8A_5
\\sim C3_5-C4A_5 ~
 C2_5-N4_5 \\sim C1_5-C8_5 \\sim C1_5-C3_5 \\sim C2_5-C8A_5
 C5_6-C7_6 \\sim C4A_6-C6_6 \\sim C6_6-C8_6 \\sim N4_6-C5_6 \\sim C7_6-C8A_6
\\sim C3_6-C4A_6 ~
 C2_6-N4_6 \\sim C1_6-C8_6 \\sim C1_6-C3_6 \\sim C2_6-C8A_6
 C5_7-C7_7 \\sim C4A_7-C6_7 \\sim C6_7-C8_7 \\sim N4_7-C5_7 \\sim C7_7-C8A_7
\\sim C3_7-C4A_7 ~
 C2_7-N4_7 \\sim C1_7-C8_7 \\sim C1_7-C3_7 \\sim C2_7-C8A_7
 C5_8-C7_8 \\sim C4A_8-C6_8 \\sim C6_8-C8_8 \\sim N4_8-C5_8 \\sim C7_8-C8A_8
\\sim C3_8-C4A_8 ~
 C2_8-N4_8 \\sim C1_8-C8_8 \\sim C1_8-C3_8 \\sim C2_8-C8A_8
 C5_9-C7_9 \\sim C4A_9-C6_9 \\sim C6_9-C8_9 \\sim N4_9-C5_9 \\sim C7_9-C8A_9
\\sim C3_9-C4A_9 ~
 C2_9-N4_9 \\sim C1_9-C8_9 \\sim C1_9-C3_9 \\sim C2_9-C8A_9
 C5_10-C7_10 \\sim C4A_10-C6_10 \\sim C6_10-C8_10 \\sim N4_10-C5_10 \\sim
C7_10-C8A_10 \\sim C3_10-
 C4A_10 \\sim C2_10-N4_10 \\sim C1_10-C8_10 \\sim C1_10-C3_10 \\sim C2_10-C8A_10
 C5_11-C7_11 \\sim C4A_11-C6_11 \\sim C6_11-C8_11 \\sim N4_11-C5_11 \\sim
C7_11-C8A_11 \\sim C3_11-
 C4A_11 \\sim C2_11-N4_11 \\sim C1_11-C8_11 \\sim C1_11-C3_11 \\sim C2_11-C8A_11
 C5_12-C7_12 \\sim C4A_12-C6_12 \\sim C6_12-C8_12 \\sim N4_12-C5_12 \\sim
C7_12-C8A_12 \\sim C3_12-
 C4A_12 \\sim C2_12-N4_12 \\sim C1_12-C8_12 \\sim C1_12-C3_12 \\sim C2_12-C8A_12
 C5_13-C7_13 \\sim C4A_13-C6_13 \\sim C6_13-C8_13 \\sim N4_13-C5_13 \\sim
C7_13-C8A_13 \\sim C3_13-
 C4A_13 \\sim C2_13-N4_13 \\sim C1_13-C8_13 \\sim C1_13-C3_13 \\sim C2_13-C8A_13
 C5_14-C7_14 \\sim C4A_14-C6_14 \\sim C6_14-C8_14 \\sim N4_14-C5_14 \\sim
C7_14-C8A_14 \\sim C3_14-
 C4A_14 \\sim C2_14-N4_14 \\sim C1_14-C8_14 \\sim C1_14-C3_14 \\sim C2_14-C8A_14
 C5_15-C7_15 \\sim C4A_15-C6_15 \\sim C6_15-C8_15 \\sim N4_15-C5_15 \\sim
C7_15-C8A_15 \\sim C3_15-
 C4A_15 \\sim C2_15-N4_15 \\sim C1_15-C8_15 \\sim C1_15-C3_15 \\sim C2_15-C8A_15
 C5_16-C7_16 \\sim C4A_16-C6_16 \\sim C6_16-C8_16 \\sim N4_16-C5_16 \\sim
C7_16-C8A_16 \\sim C3_16-
 C4A_16 \\sim C2_16-N4_16 \\sim C1_16-C8_16 \\sim C1_16-C3_16 \\sim C2_16-C8A_16
 C5_17-C7_17 \\sim C4A_17-C6_17 \\sim C6_17-C8_17 \\sim N4_17-C5_17 \\sim
C7_17-C8A_17 \\sim C3_17-
 C4A_17 \\sim C2_17-N4_17 \\sim C1_17-C8_17 \\sim C1_17-C3_17 \\sim C2_17-C8A_17
 C5_18-C7_18 \\sim C4A_18-C6_18 \\sim C6_18-C8_18 \\sim N4_18-C5_18 \\sim
C7_18-C8A_18 \\sim C3_18-
 C4A_18 \\sim C2_18-N4_18 \\sim C1_18-C8_18 \\sim C1_18-C3_18 \\sim C2_18-C8A_18
 C5_19-C7_19 \\sim C4A_19-C6_19 \\sim C6_19-C8_19 \\sim N4_19-C5_19 \\sim
C7_19-C8A_19 \\sim C3_19-
 C4A_19 \\sim C2_19-N4_19 \\sim C1_19-C8_19 \\sim C1_19-C3_19 \\sim C2_19-C8A_19
 C5_20-C7_20 \\sim C4A_20-C6_20 \\sim C6_20-C8_20 \\sim N4_20-C5_20 \\sim
C7_20-C8A_20 \\sim C3_20-
 C4A_20 \\sim C2_20-N4_20 \\sim C1_20-C8_20 \\sim C1_20-C3_20 \\sim C2_20-C8A_20
 C5_21-C7_21 \\sim C4A_21-C6_21 \\sim C6_21-C8_21 \\sim N4_21-C5_21 \\sim
C7_21-C8A_21 \\sim C3_21-
 C4A_21 \\sim C2_21-N4_21 \\sim C1_21-C8_21 \\sim C1_21-C3_21 \\sim C2_21-C8A_21
 C5_22-C7_22 \\sim C4A_22-C6_22 \\sim C6_22-C8_22 \\sim N4_22-C5_22 \\sim
C7_22-C8A_22 \\sim C3_22-
 C4A_22 \\sim C2_22-N4_22 \\sim C1_22-C8_22 \\sim C1_22-C3_22 \\sim C2_22-C8A_22
 C5_23-C7_23 \\sim C4A_23-C6_23 \\sim C6_23-C8_23 \\sim N4_23-C5_23 \\sim
C7_23-C8A_23 \\sim C3_23-
 C4A_23 \\sim C2_23-N4_23 \\sim C1_23-C8_23 \\sim C1_23-C3_23 \\sim C2_23-C8A_23
 C5_24-C7_24 \\sim C4A_24-C6_24 \\sim C6_24-C8_24 \\sim N4_24-C5_24 \\sim
C7_24-C8A_24 \\sim C3_24-
 C4A_24 \\sim C2_24-N4_24 \\sim C1_24-C8_24 \\sim C1_24-C3_24 \\sim C2_24-C8A_24
 with sigma of 0.04
 C1_1-C4A_1 \\sim N4_1-C8A_1 \\sim C5_1-C8A_1 \\sim C4A_1-C8_1
 C1_2-C4A_2 \\sim N4_2-C8A_2 \\sim C5_2-C8A_2 \\sim C4A_2-C8_2
 C1_3-C4A_3 \\sim N4_3-C8A_3 \\sim C5_3-C8A_3 \\sim C4A_3-C8_3
 C1_4-C4A_4 \\sim N4_4-C8A_4 \\sim C5_4-C8A_4 \\sim C4A_4-C8_4
 C1_5-C4A_5 \\sim N4_5-C8A_5 \\sim C5_5-C8A_5 \\sim C4A_5-C8_5
 C1_6-C4A_6 \\sim N4_6-C8A_6 \\sim C5_6-C8A_6 \\sim C4A_6-C8_6
 C1_7-C4A_7 \\sim N4_7-C8A_7 \\sim C5_7-C8A_7 \\sim C4A_7-C8_7
 C1_8-C4A_8 \\sim N4_8-C8A_8 \\sim C5_8-C8A_8 \\sim C4A_8-C8_8
 C1_9-C4A_9 \\sim N4_9-C8A_9 \\sim C5_9-C8A_9 \\sim C4A_9-C8_9
 C1_10-C4A_10 \\sim N4_10-C8A_10 \\sim C5_10-C8A_10 \\sim C4A_10-C8_10
 C1_11-C4A_11 \\sim N4_11-C8A_11 \\sim C5_11-C8A_11 \\sim C4A_11-C8_11
 C1_12-C4A_12 \\sim N4_12-C8A_12 \\sim C5_12-C8A_12 \\sim C4A_12-C8_12
 C1_13-C4A_13 \\sim N4_13-C8A_13 \\sim C5_13-C8A_13 \\sim C4A_13-C8_13
 C1_14-C4A_14 \\sim N4_14-C8A_14 \\sim C5_14-C8A_14 \\sim C4A_14-C8_14
 C1_15-C4A_15 \\sim N4_15-C8A_15 \\sim C5_15-C8A_15 \\sim C4A_15-C8_15
 C1_16-C4A_16 \\sim N4_16-C8A_16 \\sim C5_16-C8A_16 \\sim C4A_16-C8_16
 C1_17-C4A_17 \\sim N4_17-C8A_17 \\sim C5_17-C8A_17 \\sim C4A_17-C8_17
 C1_18-C4A_18 \\sim N4_18-C8A_18 \\sim C5_18-C8A_18 \\sim C4A_18-C8_18
 C1_19-C4A_19 \\sim N4_19-C8A_19 \\sim C5_19-C8A_19 \\sim C4A_19-C8_19
 C1_20-C4A_20 \\sim N4_20-C8A_20 \\sim C5_20-C8A_20 \\sim C4A_20-C8_20
 C1_21-C4A_21 \\sim N4_21-C8A_21 \\sim C5_21-C8A_21 \\sim C4A_21-C8_21
 C1_22-C4A_22 \\sim N4_22-C8A_22 \\sim C5_22-C8A_22 \\sim C4A_22-C8_22
 C1_23-C4A_23 \\sim N4_23-C8A_23 \\sim C5_23-C8A_23 \\sim C4A_23-C8_23
 C1_24-C4A_24 \\sim N4_24-C8A_24 \\sim C5_24-C8A_24 \\sim C4A_24-C8_24
 with sigma of 0.04
 C1_25-C2_25 \\sim C2_25-C3_25 \\sim C3_25-C4_25 \\sim C4_25-C5_25 \\sim
C5_25-C6_25 \\sim C6_25-
 C1_25
 C1_26-C2_26 \\sim C2_26-C3_26 \\sim C3_26-C4_26 \\sim C4_26-C5_26 \\sim
C5_26-C6_26 \\sim C6_26-
 C1_26
 with sigma of 0.02
 C1_25-C5_25 \\sim C1_25-C3_25 \\sim C5_25-C3_25 \\sim C4_25-C2_25 \\sim
C4_25-C6_25 \\sim C6_25-
 C2_25
 C1_26-C5_26 \\sim C1_26-C3_26 \\sim C5_26-C3_26 \\sim C4_26-C2_26 \\sim
C4_26-C6_26 \\sim C6_26-
 C2_26
 with sigma of 0.04
3. Restrained planarity
 C1_1, C2_1, C3_1, N4_1, C4A_1, C5_1, C6_1, C7_1, C8_1, C8A_1
 C1_2, C2_2, C3_2, N4_2, C4A_2, C5_2, C6_2, C7_2, C8_2, C8A_2
 C1_3, C2_3, C3_3, N4_3, C4A_3, C5_3, C6_3, C7_3, C8_3, C8A_3
 C1_4, C2_4, C3_4, N4_4, C4A_4, C5_4, C6_4, C7_4, C8_4, C8A_4
 C1_5, C2_5, C3_5, N4_5, C4A_5, C5_5, C6_5, C7_5, C8_5, C8A_5
 C1_6, C2_6, C3_6, N4_6, C4A_6, C5_6, C6_6, C7_6, C8_6, C8A_6
 C1_7, C2_7, C3_7, N4_7, C4A_7, C5_7, C6_7, C7_7, C8_7, C8A_7
 C1_8, C2_8, C3_8, N4_8, C4A_8, C5_8, C6_8, C7_8, C8_8, C8A_8
 C1_9, C2_9, C3_9, N4_9, C4A_9, C5_9, C6_9, C7_9, C8_9, C8A_9
 C1_10, C2_10, C3_10, N4_10, C4A_10, C5_10, C6_10, C7_10, C8_10, C8A_10
 C1_11, C2_11, C3_11, N4_11, C4A_11, C5_11, C6_11, C7_11, C8_11, C8A_11
 C1_12, C2_12, C3_12, N4_12, C4A_12, C5_12, C6_12, C7_12, C8_12, C8A_12
 C1_13, C2_13, C3_13, N4_13, C4A_13, C5_13, C6_13, C7_13, C8_13, C8A_13
 C1_14, C2_14, C3_14, N4_14, C4A_14, C5_14, C6_14, C7_14, C8_14, C8A_14
 C1_15, C2_15, C3_15, N4_15, C4A_15, C5_15, C6_15, C7_15, C8_15, C8A_15
 C1_16, C2_16, C3_16, N4_16, C4A_16, C5_16, C6_16, C7_16, C8_16, C8A_16
 C1_17, C2_17, C3_17, N4_17, C4A_17, C5_17, C6_17, C7_17, C8_17, C8A_17
 C1_18, C2_18, C3_18, N4_18, C4A_18, C5_18, C6_18, C7_18, C8_18, C8A_18
 C1_19, C2_19, C3_19, N4_19, C4A_19, C5_19, C6_19, C7_19, C8_19, C8A_19
 C1_20, C2_20, C3_20, N4_20, C4A_20, C5_20, C6_20, C7_20, C8_20, C8A_20
 C1_21, C2_21, C3_21, N4_21, C4A_21, C5_21, C6_21, C7_21, C8_21, C8A_21
 C1_22, C2_22, C3_22, N4_22, C4A_22, C5_22, C6_22, C7_22, C8_22, C8A_22
 C1_23, C2_23, C3_23, N4_23, C4A_23, C5_23, C6_23, C7_23, C8_23, C8A_23
 C1_24, C2_24, C3_24, N4_24, C4A_24, C5_24, C6_24, C7_24, C8_24, C8A_24
 with sigma of 0.1
 C1_25, C2_25, C3_25, C4_25, C5_25, C6_25
 C1_26, C2_26, C3_26, C4_26, C5_26, C6_26
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1A
5. Rigid body (RIGU) restrains
 C123, C107, C51, C366, O279
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C47, C48, C31, C430, O302
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Free rotating group:
 C1(C2,C3,N4,C4A,C5,C6,C7,C8,C8A), C1(C2,C3,N4,C4A,C5,C6,C7,C8,C8A), C1(C2,C3,
 N4,C4A,C5,C6,C7,C8,C8A), C1(C2,C3,N4,C4A,C5,C6,C7,C8,C8A), C1(C2,C3,N4,C4A,C5,
 C6,C7,C8,C8A), C1(C2,C3,N4,C4A,C5,C6,C7,C8,C8A), C1(C2,C3,N4,C4A,C5,C6,C7,C8,
 C8A), C1(C2,C3,N4,C4A,C5,C6,C7,C8,C8A), C1(C2,C3,N4,C4A,C5,C6,C7,C8,C8A),
 C1(C2,C3,N4,C4A,C5,C6,C7,C8,C8A), C1(C2,C3,N4,C4A,C5,C6,C7,C8,C8A), C1(C2,C3,
 N4,C4A,C5,C6,C7,C8,C8A), C1(C2,C3,N4,C4A,C5,C6,C7,C8,C8A), C1(C2,C3,N4,C4A,C5,
 C6,C7,C8,C8A), C1(C2,C3,N4,C4A,C5,C6,C7,C8,C8A), C1(C2,C3,N4,C4A,C5,C6,C7,C8,
 C8A), C1(C2,C3,N4,C4A,C5,C6,C7,C8,C8A), C1(C2,C3,N4,C4A,C5,C6,C7,C8,C8A),
 C1(C2,C3,N4,C4A,C5,C6,C7,C8,C8A), C1(C2,C3,N4,C4A,C5,C6,C7,C8,C8A), C1(C2,C3,
 N4,C4A,C5,C6,C7,C8,C8A), C1(C2,C3,N4,C4A,C5,C6,C7,C8,C8A), C1(C2,C3,N4,C4A,C5,
 C6,C7,C8,C8A), C1(C2,C3,N4,C4A,C5,C6,C7,C8,C8A), C1(C2,C3,C4,C5,C6), C1(C2,C3,
 C4,C5,C6)
6.b Ternary CH refined with riding coordinates:
 C195(H195), C205(H205), C223(H223), C277(H277), C285(H285), C324(H324),
 C326(H326), C357(H357), C369(H369), C394(H394), C403(H403), C408(H408),
 C415(H415), C429(H429), C436(H436), C30(H30), C107(H107), C118(H118), C1(H1),
 C23(H23), C24(H24), C31(H31), C44(H44)
6.c Secondary CH2 refined with riding coordinates:
 C158(H15A,H15B), C201(H20A,H20B), C204(H20C,H20D), C220(H22A,H22B), C253(H25A,
 H25B), C291(H29A,H29B), C297(H29C,H29D), C299(H29E,H29F), C304(H30A,H30B),
 C311(H31A,H31B), C323(H32A,H32B), C328(H32C,H32D), C345(H34A,H34B), C366(H36F,
 H36G), C367(H36D,H36E), C370(H37A,H37B), C380(H38I,H38J), C387(H38N,H38O),
 C388(H38G,H38H), C396(H39A,H39B), C430(H43D,H43E), C2(H2A,H2B), C10(H10D,H10E),
  C32(H32E,H32F)
6.d Aromatic/amide H refined with riding coordinates:
 N023(H023), N038(H038), N040(H040), N042(H042), N045(H045), N055(H055),
 N078(H078), N079(H079), N084(H084), N087(H087), N088(H088), N093(H093),
 N094(H094), N126(H126), N135(H135), N(H), N150(H150), N176(H176), N192(H192),
 N213(H213), N218(H218), N231(H231), N278(H278), N292(H292), C2(H2), C7(H7),
 C8(H8), C2(H2), C7(H7), C8(H8), C2(H2), C7(H7), C8(H8), C2(H2), C7(H7), C8(H8),
  C2(H2), C7(H7), C8(H8), C2(H2), C7(H7), C8(H8), C2(H2), C7(H7), C8(H8),
 C2(H2), C7(H7), C8(H8), C2(H2), C7(H7), C8(H8), C2(H2), C7(H7), C8(H8), C2(H2),
  C7(H7), C8(H8), C2(H2), C7(H7), C8(H8), C2(H2), C7(H7), C8(H8), C2(H2),
 C7(H7), C8(H8), C2(H2), C7(H7), C8(H8), C2(H2), C7(H7), C8(H8), C2(H2), C7(H7),
  C8(H8), C2(H2), C7(H7), C8(H8), C2(H2), C7(H7), C8(H8), C2(H2), C7(H7),
 C8(H8), C2(H2), C7(H7), C8(H8), C2(H2), C7(H7), C8(H8), C2(H2), C7(H7), C8(H8),
  C2(H2), C7(H7), C8(H8), C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C1(H1),
 C2(H2), C3(H3), C4(H4), C6(H6)
6.e Idealised Me refined as rotating group:
 C331(H33A,H33B,H33C), C363(H36A,H36B,H36C), C382(H38A,H38B,H38C), C383(H38K,
 H38L,H38M), C384(H38D,H38E,H38F), C390(H39I,H39J,H39K), C392(H39L,H39M,H39N),
 C397(H39C,H39D,H39E), C398(H39F,H39G,H39H), C402(H40A,H40B,H40C), C404(H40D,
 H40E,H40F), C406(H40G,H40H,H40I), C411(H41A,H41B,H41C), C412(H41D,H41E,H41F),
 C418(H41J,H41K,H41L), C419(H41M,H41N,H41O), C421(H42G,H42H,H42I), C424(H42A,
 H42B,H42C), C425(H42D,H42E,H42F), C431(H43F,H43G,H43H), C433(H43I,H43J,H43K),
 C437(H43A,H43B,H43C), C445(H44A,H44B,H44C), C446(H44D,H44E,H44F), C448(H44G,
 H44H,H44I), C9(H9A,H9B,H9C), C39(H39O,H39P,H39Q), C41(H41G,H41H,H41I),
 C49(H49A,H49B,H49C), C64(H64A,H64B,H64C), C100(H10A,H10B,H10C), C123(H12A,H12B,
 H12C), C157(H15C,H15D,H15E), C17(H17A,H17B,H17C), C27(H27A,H27B,H27C),
 C34(H34C,H34D,H34E), C37(H37C,H37D,H37E), C22(H22C,H22D,H22E), C33(H33D,H33E,
 H33F), C42(H42J,H42K,H42L), C43(H43L,H43M,H43N), C46(H46A,H46B,H46C), C48(H48A,
 H48B,H48C), C50(H50A,H50B,H50C), C47(H47A,H47B,H47C), C54(H54A,H54B,H54C),
 C51(H51A,H51B,H51C), C73(H73A,H73B,H73C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F001 F 0.0451(4) 0.6552(4) 0.1146(3) 0.056(3) Uani 1 1 d . . . . .
F002 F 0.2284(4) 0.7243(4) 0.1609(3) 0.054(3) Uani 1 1 d . . . . .
F003 F 0.2901(4) 0.6130(4) 0.0028(3) 0.057(3) Uani 1 1 d . . . . .
F004 F 0.2530(4) 0.9181(4) 0.4139(3) 0.061(3) Uani 1 1 d . . . . .
F005 F 0.2555(4) 0.6348(4) 0.2235(3) 0.058(3) Uani 1 1 d . . . . .
F006 F 0.1081(4) 0.5104(3) 0.1745(3) 0.051(3) Uani 1 1 d . . . . .
F007 F 0.1986(4) 0.5400(4) -0.0531(3) 0.056(3) Uani 1 1 d . . . . .
F008 F 0.0850(4) 0.9725(4) 0.4755(3) 0.062(3) Uani 1 1 d . . . . .
F009 F 0.1368(4) 0.8651(4) 0.1424(3) 0.058(3) Uani 1 1 d . . . . .
F010 F 0.0681(4) 0.5107(4) 0.0609(3) 0.058(3) Uani 1 1 d . . . . .
F011 F 0.4466(5) 1.0090(4) 0.4573(3) 0.068(3) Uani 1 1 d . . . . .
F012 F 0.3696(5) 0.5600(4) 0.2933(3) 0.072(3) Uani 1 1 d . . . . .
F013 F 0.3593(5) 0.9060(4) 0.3617(3) 0.072(3) Uani 1 1 d . . . . .
F014 F 0.1533(5) 0.3991(4) 0.0859(3) 0.067(3) Uani 1 1 d . . . . .
F015 F 0.2762(4) 0.8497(3) 0.2011(3) 0.052(3) Uani 1 1 d . . . . .
F016 F 0.4349(5) 0.6808(5) 0.3395(4) 0.084(3) Uani 1 1 d . . . . .
F017 F 0.2716(5) 0.6899(4) 0.3352(3) 0.067(3) Uani 1 1 d . . . . .
O018 O 0.3373(5) 1.0447(5) 0.1859(4) 0.058(3) Uani 1 1 d . . . . .
O019 O 0.1888(5) 1.1218(4) 0.1857(3) 0.054(3) Uani 1 1 d . . . . .
F020 F 0.2970(5) 0.9534(5) 0.5275(3) 0.078(3) Uani 1 1 d . . . . .
F021 F 0.3021(5) 0.4548(5) -0.0037(3) 0.083(4) Uani 1 1 d . . . . .
F022 F 0.3675(4) 0.4998(4) 0.0916(3) 0.074(3) Uani 1 1 d . . . . .
N023 N 0.1607(6) 0.6620(6) 0.1539(4) 0.050(4) Uani 1 1 d . . . . .
H023 H 0.164909 0.631706 0.149083 0.060 Uiso 1 1 calc R U . . .
F025 F 0.5164(4) 0.9008(4) 0.3554(3) 0.070(3) Uani 1 1 d . . . . .
Cl02 Cl 0.2208(4) 0.2733(4) 0.2417(3) 0.158(3) Uani 1 1 d . . . . .
O027 O 0.0931(6) 0.7791(5) 0.5043(3) 0.062(3) Uani 1 1 d . . . . .
O028 O -0.0389(6) 0.3649(5) 0.0215(4) 0.071(4) Uani 1 1 d . . . . .
F029 F 0.1487(5) 0.9183(4) 0.2568(3) 0.066(3) Uani 1 1 d . . . . .
O030 O 0.1900(6) 0.4416(5) 0.3043(4) 0.074(4) Uani 1 1 d . . . . .
O031 O 0.1206(5) 0.7114(5) 0.2067(4) 0.056(3) Uani 1 1 d . . . . .
O033 O 0.3575(5) 0.6267(5) 0.1623(4) 0.058(3) Uani 1 1 d . . . . .
O036 O 0.2046(6) 1.0192(5) 0.0704(4) 0.071(4) Uani 1 1 d . . . . .
O037 O -0.0138(6) 0.3955(5) 0.2668(5) 0.079(4) Uani 1 1 d . . . . .
N038 N 0.2433(6) 0.8946(6) 0.3365(4) 0.052(4) Uani 1 1 d . . . . .
H038 H 0.255981 0.874112 0.317473 0.063 Uiso 1 1 calc R U . . .
O039 O 0.1807(6) 0.5493(6) 0.4133(4) 0.081(4) Uani 1 1 d . . . . .
N040 N 0.2888(6) 0.6002(6) 0.1455(4) 0.052(4) Uani 1 1 d . . . . .
H040 H 0.273867 0.602079 0.123925 0.063 Uiso 1 1 calc R U . . .
O041 O 0.0060(6) 0.7510(5) 0.0791(4) 0.066(4) Uani 1 1 d . . . . .
N042 N 0.1493(6) 0.4820(6) -0.0748(4) 0.051(4) Uani 1 1 d . . . . .
H042 H 0.145717 0.488622 -0.049123 0.061 Uiso 1 1 calc R U . . .
F043 F 0.1843(5) 1.0469(5) 0.5231(3) 0.083(4) Uani 1 1 d . . . . .
O044 O -0.0789(6) 0.4820(5) 0.1973(4) 0.063(4) Uani 1 1 d . . . . .
N045 N 0.0531(6) 0.4362(6) 0.2196(4) 0.050(4) Uani 1 1 d . . . . .
H045 H 0.078570 0.435522 0.194122 0.061 Uiso 1 1 calc R U . . .
O048 O 0.6204(7) 1.0341(6) 0.2790(5) 0.091(5) Uani 1 1 d . . . . .
O049 O 0.1207(5) 0.4313(5) -0.1084(4) 0.061(3) Uani 1 1 d . . . . .
O052 O 0.4071(6) 1.0866(6) 0.5841(4) 0.081(4) Uani 1 1 d . . . . .
O053 O -0.0098(6) 0.9386(5) 0.6299(4) 0.069(4) Uani 1 1 d . . . . .
F054 F 0.3391(5) 1.0521(5) 0.4065(4) 0.093(4) Uani 1 1 d . . . . .
N055 N 0.1049(6) 0.9535(6) 0.3387(4) 0.057(4) Uani 1 1 d . . . . .
H055 H 0.114635 0.957284 0.361221 0.068 Uiso 1 1 calc R U . . .
C056 C -0.0481(8) 0.5119(8) 0.1765(6) 0.048(4) Uani 1 1 d . . . . .
O058 O -0.0586(6) 0.8321(6) 0.4704(4) 0.082(4) Uani 1 1 d . . . . .
O061 O 0.2398(6) 0.8001(5) -0.0241(4) 0.071(4) Uani 1 1 d . . . . .
O064 O 0.0870(8) 0.8926(6) -0.0283(5) 0.096(5) Uani 1 1 d . . . . .
O066 O 0.1397(6) 0.8650(6) 0.6068(4) 0.078(4) Uani 1 1 d . . . . .
O067 O 0.4271(6) 0.7476(5) 0.0227(4) 0.072(4) Uani 1 1 d . . . . .
O068 O 0.0359(6) 0.5893(6) 0.3392(4) 0.079(4) Uani 1 1 d . . . . .
O070 O 0.4106(7) 0.4328(6) 0.1557(5) 0.092(5) Uani 1 1 d . . . . .
N078 N 0.0397(6) 0.7468(6) 0.1367(5) 0.056(4) Uani 1 1 d . . . . .
H078 H 0.062565 0.759110 0.145609 0.067 Uiso 1 1 calc R U . . .
N079 N 0.0418(6) 0.9597(6) 0.5598(4) 0.057(4) Uani 1 1 d . . . . .
H079 H 0.068139 0.977280 0.544526 0.069 Uiso 1 1 calc R U . . .
N084 N 0.3060(6) 0.8642(6) 0.1152(5) 0.055(4) Uani 1 1 d . . . . .
H084 H 0.297803 0.836524 0.132070 0.066 Uiso 1 1 calc R U . . .
N087 N 0.4063(6) 0.5124(7) 0.1606(6) 0.072(4) Uani 1 1 d . . . . .
H087 H 0.393357 0.533797 0.178877 0.087 Uiso 1 1 calc R U . . .
N088 N -0.0110(7) 0.5064(6) 0.1378(4) 0.055(4) Uani 1 1 d . . . . .
H088 H 0.014746 0.525575 0.128459 0.066 Uiso 1 1 calc R U . . .
O089 O -0.1081(6) 0.6107(7) 0.2919(4) 0.098(5) Uani 1 1 d . . . . .
O090 O 0.3851(7) 0.8128(5) 0.4020(4) 0.088(5) Uani 1 1 d . . . . .
O091 O 0.0563(5) 0.9044(6) 0.3196(4) 0.076(4) Uani 1 1 d . . . . .
O092 O 0.3211(6) 0.9018(5) 0.0455(4) 0.068(4) Uani 1 1 d . . . . .
N093 N 0.4131(7) 1.0503(6) 0.5276(5) 0.067(4) Uani 1 1 d . . . . .
H093 H 0.395435 1.031142 0.520505 0.081 Uiso 1 1 calc R U . . .
N094 N 0.1804(6) 0.9467(6) 0.1116(4) 0.050(4) Uani 1 1 d . . . . .
H094 H 0.182000 0.928030 0.136814 0.061 Uiso 1 1 calc R U . . .
O101 O 0.3030(6) 0.5936(6) -0.2427(4) 0.075(4) Uani 1 1 d . . . . .
C103 C 0.1310(8) 0.6709(8) 0.1946(6) 0.059(5) Uani 1 1 d . . . . .
O107 O 0.2371(6) 0.9755(5) 0.3394(4) 0.069(4) Uani 1 1 d . . . . .
O108 O 0.0599(6) 1.0383(6) 0.7101(4) 0.080(4) Uani 1 1 d . . . . .
O120 O 0.2405(6) 1.0126(6) 0.7007(4) 0.089(5) Uani 1 1 d . . . . .
O122 O -0.0266(7) 0.2777(6) 0.1710(5) 0.095(5) Uani 1 1 d . . . . .
C124 C 0.3312(9) 0.6269(7) 0.1378(6) 0.055(5) Uani 1 1 d . . . . .
N126 N 0.3576(7) 0.8135(7) 0.3427(5) 0.068(4) Uani 1 1 d . . . . .
H126 H 0.338113 0.798739 0.332752 0.082 Uiso 1 1 calc R U . . .
O128 O 0.4297(7) 1.2181(6) 0.4251(5) 0.096(5) Uani 1 1 d . . . . .
N135 N 0.2187(7) 0.6143(6) 0.3683(5) 0.067(4) Uani 1 1 d . . . . .
H135 H 0.230190 0.626458 0.340673 0.080 Uiso 1 1 calc R U . . .
N N 0.3182(6) 0.6472(6) -0.0813(4) 0.051(4) Uani 1 1 d . . . . .
H H 0.292635 0.628117 -0.068345 0.061 Uiso 1 1 calc R U . . .
O139 O 0.2496(8) 0.7051(6) 0.5166(4) 0.099(5) Uani 1 1 d . . . . .
C146 C 0.2753(9) 1.1412(10) 0.5317(8) 0.077(6) Uani 1 1 d . . . . .
N150 N 0.4886(7) 0.7479(7) 0.3558(6) 0.075(4) Uani 1 1 d . . . . .
H150 H 0.475917 0.778700 0.360802 0.090 Uiso 1 1 calc R U . . .
C158 C -0.0438(8) 0.3416(8) -0.0104(6) 0.061(5) Uani 1 1 d . . . . .
H15A H -0.006289 0.319287 -0.021574 0.073 Uiso 1 1 calc R U . . .
H15B H -0.053271 0.366923 -0.034903 0.073 Uiso 1 1 calc R U . . .
C161 C 0.2521(7) 0.9418(8) 0.3193(6) 0.048(4) Uani 1 1 d . . . . .
O164 O 0.3688(8) 0.6782(7) -0.1484(4) 0.102(6) Uani 1 1 d . . . . .
O170 O 0.4345(8) 0.5566(6) -0.1049(5) 0.114(6) Uani 1 1 d . . . . .
N176 N 0.4155(7) 1.0514(7) 0.3291(6) 0.083(5) Uani 1 1 d . . . . .
H176 H 0.398809 1.026318 0.343444 0.099 Uiso 1 1 calc R U . . .
C191 C 0.3052(8) 0.8693(7) 0.0734(6) 0.050(4) Uani 1 1 d . . . . .
N192 N 0.3486(7) 0.5443(7) 0.3784(6) 0.078(5) Uani 1 1 d . . . . .
H192 H 0.360071 0.570717 0.361370 0.093 Uiso 1 1 calc R U . . .
C195 C -0.0894(10) 0.3130(8) 0.0083(7) 0.075(5) Uani 1 1 d . . . . .
H195 H -0.090084 0.297009 -0.015696 0.089 Uiso 1 1 calc R U . . .
C201 C 0.1716(10) 0.4103(9) 0.3453(7) 0.084(6) Uani 1 1 d . . . . .
H20A H 0.132802 0.426562 0.361379 0.100 Uiso 1 1 calc R U . . .
H20B H 0.199304 0.406187 0.362767 0.100 Uiso 1 1 calc R U . . .
C204 C 0.0196(9) 1.0142(10) 0.7445(6) 0.087(7) Uani 1 1 d . . . . .
H20C H 0.034696 0.977794 0.748583 0.104 Uiso 1 1 calc R U . . .
H20D H -0.018176 1.020749 0.737306 0.104 Uiso 1 1 calc R U . . .
C205 C 0.3411(10) 0.6134(9) -0.3179(6) 0.079(6) Uani 1 1 d . . . . .
H205 H 0.301666 0.628328 -0.322782 0.094 Uiso 1 1 calc R U . . .
C208 C 0.1695(9) 0.8761(8) 0.5700(6) 0.057(5) Uani 1 1 d . . . . .
O209 O 0.4678(8) 1.0817(8) 0.2604(6) 0.124(6) Uani 1 1 d . . . . .
O211 O 0.6353(8) 0.8325(7) 0.1866(5) 0.114(6) Uani 1 1 d . . . . .
N213 N 0.2101(7) 0.9043(6) 0.5610(5) 0.069(5) Uani 1 1 d . . . . .
H213 H 0.228359 0.911105 0.533533 0.083 Uiso 1 1 calc R U . . .
O216 O 0.5454(7) 0.7015(8) 0.3044(7) 0.121(6) Uani 1 1 d . . . . .
Cl21 Cl -0.1480(7) 1.1484(5) 0.1933(5) 0.238(7) Uani 1 1 d . . . . .
N218 N 0.3810(9) 0.5109(8) -0.0491(6) 0.096(5) Uani 1 1 d . . . . .
H218 H 0.369535 0.506050 -0.020586 0.115 Uiso 1 1 calc R U . . .
C220 C 0.3400(9) 0.6229(9) -0.2745(6) 0.075(6) Uani 1 1 d . . . . .
H22A H 0.379705 0.613317 -0.270238 0.090 Uiso 1 1 calc R U . . .
H22B H 0.324848 0.658540 -0.272314 0.090 Uiso 1 1 calc R U . . .
C223 C 0.1686(10) 0.3606(9) 0.3390(8) 0.087(6) Uani 1 1 d . . . . .
H223 H 0.207641 0.345365 0.321602 0.105 Uiso 1 1 calc R U . . .
C227 C 0.3905(9) 1.0601(8) 0.5705(7) 0.065(5) Uani 1 1 d . . . . .
N231 N 0.5604(7) 0.9835(7) 0.3221(5) 0.069(4) Uani 1 1 d . . . . .
H231 H 0.536133 0.978929 0.347974 0.082 Uiso 1 1 calc R U . . .
C247 C 0.0332(9) 0.7660(7) 0.0962(6) 0.056(5) Uani 1 1 d . . . . .
C249 C 0.1167(9) 0.4484(8) -0.0755(6) 0.061(5) Uani 1 1 d . . . . .
C253 C 0.2646(12) 0.7267(11) 0.5458(7) 0.102(8) Uani 1 1 d . . . . .
H25A H 0.253439 0.763313 0.539032 0.123 Uiso 1 1 calc R U . . .
H25B H 0.307350 0.717724 0.541517 0.123 Uiso 1 1 calc R U . . .
C259 C 0.3348(9) 0.6540(9) -0.1240(6) 0.066(6) Uani 1 1 d . . . . .
O269 O 0.3313(9) 0.3558(6) 0.3110(5) 0.120(6) Uani 1 1 d . . . . .
O275 O 0.1711(7) 0.3167(7) -0.0318(5) 0.101(5) Uani 1 1 d . . . . .
C276 C 0.1926(9) 0.9947(8) 0.1046(7) 0.060(5) Uani 1 1 d . . . . .
C277 C 0.3546(13) 1.1278(9) 0.1744(8) 0.097(7) Uani 1 1 d . . . . .
H277 H 0.329262 1.141436 0.154019 0.116 Uiso 1 1 calc R U . . .
N278 N 0.1775(7) 0.3557(7) 0.0186(5) 0.079(5) Uani 1 1 d . . . . .
H278 H 0.198005 0.374915 0.022314 0.095 Uiso 1 1 calc R U . . .
O279 O 0.6117(8) 1.1450(7) 0.3869(7) 0.128(5) Uani 1 1 d . . . . .
C281 C 0.0689(9) 0.9201(8) 0.3476(7) 0.064(5) Uani 1 1 d . . . . .
O282 O 0.3192(9) 0.5103(7) 0.4505(6) 0.118(6) Uani 1 1 d . . . . .
C283 C 0.4438(9) 1.0505(10) 0.2850(8) 0.079(5) Uani 1 1 d . . . . .
C285 C -0.1221(14) 0.7857(12) 0.4678(9) 0.123(9) Uani 1 1 d . . . . .
H285 H -0.157824 0.811579 0.476727 0.148 Uiso 1 1 calc R U . . .
C291 C -0.0728(11) 0.8101(10) 0.4442(8) 0.092(7) Uani 1 1 d . . . . .
H29A H -0.038873 0.785030 0.431877 0.111 Uiso 1 1 calc R U . . .
H29B H -0.083385 0.835191 0.419907 0.111 Uiso 1 1 calc R U . . .
N292 N 0.2435(7) 1.1074(7) 0.5355(6) 0.079(5) Uani 1 1 d . . . . .
H292 H 0.252825 1.091755 0.513211 0.094 Uiso 1 1 calc R U . . .
C297 C 0.3329(9) 1.0848(8) 0.2060(6) 0.064(5) Uani 1 1 d . . . . .
H29C H 0.355656 1.073558 0.227860 0.077 Uiso 1 1 calc R U . . .
H29D H 0.291716 1.096134 0.221309 0.077 Uiso 1 1 calc R U . . .
C299 C 0.2488(10) 1.0486(11) 0.7229(6) 0.098(7) Uani 1 1 d D . . . .
H29E H 0.238789 1.082698 0.707341 0.118 Uiso 1 1 calc R U . . .
H29F H 0.289948 1.041983 0.723655 0.118 Uiso 1 1 calc R U . . .
O302 O 0.4046(13) 0.5985(9) 0.5264(7) 0.175(8) Uani 1 1 d . . . . .
C304 C 0.4435(10) 0.7674(9) 0.0513(7) 0.082(7) Uani 1 1 d . . . . .
H30A H 0.463476 0.739724 0.069536 0.098 Uiso 1 1 calc R U . . .
H30B H 0.407793 0.784053 0.070741 0.098 Uiso 1 1 calc R U . . .
C311 C 0.0403(10) 0.6278(8) 0.3602(6) 0.074(6) Uani 1 1 d . . . . .
H31A H 0.017939 0.660559 0.349970 0.088 Uiso 1 1 calc R U . . .
H31B H 0.081419 0.630187 0.354666 0.088 Uiso 1 1 calc R U . . .
C321 C 0.0260(9) 0.9590(8) 0.6032(6) 0.062(5) Uani 1 1 d . . . . .
C322 C 0.4009(8) 0.4634(9) 0.1759(7) 0.063(5) Uani 1 1 d . . . . .
C323 C 0.0601(9) 0.7600(8) 0.5455(6) 0.071(5) Uani 1 1 d . . . . .
H32A H 0.031902 0.787439 0.559530 0.085 Uiso 1 1 calc R U . . .
H32B H 0.085979 0.742281 0.564471 0.085 Uiso 1 1 calc R U . . .
C324 C 0.0113(11) 1.0336(11) 0.7852(7) 0.097(7) Uani 1 1 d . . . . .
H324 H 0.050026 1.025831 0.791726 0.117 Uiso 1 1 calc R U . . .
O325 O 0.4917(7) 0.9430(7) 0.1765(5) 0.113(5) Uani 1 1 d D . . . .
C326 C 0.1968(10) 1.2048(7) 0.1631(7) 0.073(5) Uani 1 1 d . . . . .
H326 H 0.221789 1.197929 0.183546 0.087 Uiso 1 1 calc R U . . .
C328 C 0.2568(11) 0.8366(9) -0.0599(7) 0.083(6) Uani 1 1 d . . . . .
H32C H 0.299747 0.830460 -0.070260 0.099 Uiso 1 1 calc R U . . .
H32D H 0.242839 0.869905 -0.051153 0.099 Uiso 1 1 calc R U . . .
O330 O 0.2708(7) 1.1658(8) 0.5581(6) 0.114(6) Uani 1 1 d . . . . .
C331 C -0.0754(11) 0.2692(9) 0.0445(8) 0.094(7) Uani 1 1 d . . . . .
H33A H -0.035628 0.250492 0.034424 0.141 Uiso 1 1 calc R U . . .
H33B H -0.102869 0.247148 0.051234 0.141 Uiso 1 1 calc R U . . .
H33C H -0.078743 0.282302 0.070495 0.141 Uiso 1 1 calc R U . . .
C345 C 0.2054(9) 1.1560(7) 0.1463(6) 0.061(5) Uani 1 1 d . . . . .
H34A H 0.180079 1.159757 0.126957 0.073 Uiso 1 1 calc R U . . .
H34B H 0.246453 1.144921 0.130463 0.073 Uiso 1 1 calc R U . . .
C349 C 0.1911(12) 0.3433(11) -0.0216(8) 0.091(6) Uani 1 1 d . . . . .
C355 C 0.1977(11) 0.5729(9) 0.3775(7) 0.075(6) Uani 1 1 d . . . . .
C357 C 0.0131(15) 0.6097(10) 0.4106(7) 0.123(9) Uani 1 1 d D . . . .
H357 H -0.029721 0.614305 0.414475 0.148 Uiso 1 1 calc R U . . .
C363 C -0.1103(12) 0.7495(12) 0.5082(8) 0.117(9) Uani 1 1 d . . . . .
H36A H -0.073177 0.726182 0.500004 0.176 Uiso 1 1 calc R U . . .
H36B H -0.141706 0.730928 0.520950 0.176 Uiso 1 1 calc R U . . .
H36C H -0.108541 0.768099 0.529353 0.176 Uiso 1 1 calc R U . . .
C366 C 0.6582(13) 1.1591(12) 0.3495(11) 0.133(7) Uani 1 1 d . . . . .
H36F H 0.681120 1.128446 0.337927 0.160 Uiso 1 1 calc R U . . .
H36G H 0.684246 1.171814 0.360211 0.160 Uiso 1 1 calc R U . . .
C367 C 0.0478(15) 0.8837(10) -0.0509(10) 0.122(9) Uani 1 1 d . . . . .
H36D H 0.066963 0.854772 -0.066002 0.147 Uiso 1 1 calc R U . . .
H36E H 0.011512 0.876390 -0.029578 0.147 Uiso 1 1 calc R U . . .
C369 C 0.0282(11) 0.7246(10) 0.5382(7) 0.091(6) Uani 1 1 d . . . . .
H369 H 0.003380 0.743306 0.518310 0.109 Uiso 1 1 calc R U . . .
C370 C -0.1390(12) 0.5743(12) 0.3209(7) 0.130(10) Uani 1 1 d D . . . .
H37A H -0.111643 0.543883 0.329609 0.156 Uiso 1 1 calc R U . . .
H37B H -0.164951 0.565378 0.307380 0.156 Uiso 1 1 calc R U . . .
C371 C 0.0202(10) 0.4019(8) 0.2304(7) 0.064(5) Uani 1 1 d . . . . .
C380 C -0.0774(12) 0.2708(11) 0.2090(9) 0.102(7) Uani 1 1 d . . . . .
H38I H -0.084287 0.236932 0.212107 0.122 Uiso 1 1 calc R U . . .
H38J H -0.067168 0.272610 0.235419 0.122 Uiso 1 1 calc R U . . .
C382 C 0.3552(16) 0.5582(12) -0.3225(9) 0.142(12) Uani 1 1 d . . . . .
H38A H 0.377181 0.554318 -0.352321 0.212 Uiso 1 1 calc R U . . .
H38B H 0.318846 0.546441 -0.315558 0.212 Uiso 1 1 calc R U . . .
H38C H 0.378421 0.538817 -0.302582 0.212 Uiso 1 1 calc R U . . .
C383 C 0.0692(12) 0.6835(10) 0.5181(7) 0.099(8) Uani 1 1 d . . . . .
H38K H 0.094835 0.696730 0.490963 0.149 Uiso 1 1 calc R U . . .
H38L H 0.047681 0.662368 0.512019 0.149 Uiso 1 1 calc R U . . .
H38M H 0.092673 0.663781 0.537805 0.149 Uiso 1 1 calc R U . . .
C384 C 0.4521(17) 1.3129(14) 0.4031(12) 0.154(12) Uani 1 1 d . . . . .
H38D H 0.423799 1.298721 0.396888 0.231 Uiso 1 1 calc R U . . .
H38E H 0.484271 1.316854 0.377109 0.231 Uiso 1 1 calc R U . . .
H38F H 0.433152 1.345433 0.411937 0.231 Uiso 1 1 calc R U . . .
C385 C 0.4179(11) 0.5414(11) -0.0682(9) 0.098(6) Uani 1 1 d . . . . .
C387 C 0.3441(13) 0.3143(9) 0.2878(9) 0.102(8) Uani 1 1 d . . . . .
H38N H 0.382423 0.313549 0.266323 0.122 Uiso 1 1 calc R U . . .
H38O H 0.314329 0.319070 0.271949 0.122 Uiso 1 1 calc R U . . .
C388 C 0.4276(15) 1.2491(12) 0.4559(9) 0.125(10) Uani 1 1 d . . . . .
H38G H 0.436809 1.227773 0.482303 0.151 Uiso 1 1 calc R U . . .
H38H H 0.387968 1.269607 0.464252 0.151 Uiso 1 1 calc R U . . .
O389 O 0.5364(8) 0.6219(8) -0.0199(7) 0.136(6) Uani 1 1 d . . . . .
C390 C -0.1505(11) 0.3060(11) 0.1662(8) 0.106(8) Uani 1 1 d . . . . .
H39I H -0.119458 0.312355 0.139909 0.159 Uiso 1 1 calc R U . . .
H39J H -0.185104 0.332496 0.165561 0.159 Uiso 1 1 calc R U . . .
H39K H -0.159972 0.273974 0.167693 0.159 Uiso 1 1 calc R U . . .
C392 C 0.2235(14) 0.9885(12) 0.7902(8) 0.146(11) Uani 1 1 d D . . . .
H39L H 0.194588 0.982442 0.817829 0.220 Uiso 1 1 calc R U . . .
H39M H 0.262276 0.981080 0.795251 0.220 Uiso 1 1 calc R U . . .
H39N H 0.223027 0.967099 0.770710 0.220 Uiso 1 1 calc R U . . .
C394 C 0.4806(18) 0.8022(14) 0.0314(9) 0.181(16) Uani 1 1 d D . . . .
H394 H 0.519435 0.780741 0.020500 0.217 Uiso 1 1 calc R U . . .
C396 C 0.5171(16) 0.9854(10) 0.1432(7) 0.178(13) Uani 1 1 d D . . . .
H39A H 0.550294 0.992958 0.149746 0.213 Uiso 1 1 calc R U . . .
H39B H 0.487294 1.016114 0.139594 0.213 Uiso 1 1 calc R U . . .
C397 C -0.1477(10) 0.3432(11) 0.0212(10) 0.108(8) Uani 1 1 d . . . . .
H39C H -0.150653 0.358668 0.045849 0.162 Uiso 1 1 calc R U . . .
H39D H -0.176440 0.322006 0.029592 0.162 Uiso 1 1 calc R U . . .
H39E H -0.155161 0.369039 -0.003090 0.162 Uiso 1 1 calc R U . . .
C398 C 0.1229(11) 0.3658(9) 0.3133(9) 0.099(7) Uani 1 1 d . . . . .
H39F H 0.089226 0.392022 0.322639 0.149 Uiso 1 1 calc R U . . .
H39G H 0.110224 0.334221 0.318852 0.149 Uiso 1 1 calc R U . . .
H39H H 0.140536 0.374351 0.282228 0.149 Uiso 1 1 calc R U . . .
C402 C -0.0035(13) 0.9687(11) -0.0551(10) 0.125(9) Uani 1 1 d . . . . .
H40A H 0.021682 0.983826 -0.046229 0.188 Uiso 1 1 calc R U . . .
H40B H -0.030400 0.954323 -0.029382 0.188 Uiso 1 1 calc R U . . .
H40C H -0.025817 0.994133 -0.072959 0.188 Uiso 1 1 calc R U . . .
C403 C -0.1293(12) 0.3049(12) 0.2071(8) 0.105(7) Uani 1 1 d . . . . .
H403 H -0.123662 0.338836 0.206727 0.126 Uiso 1 1 calc R U . . .
C404 C -0.1330(12) 0.7546(12) 0.4361(9) 0.124(9) Uani 1 1 d . . . . .
H40D H -0.142736 0.777506 0.410831 0.186 Uiso 1 1 calc R U . . .
H40E H -0.165269 0.737719 0.451779 0.186 Uiso 1 1 calc R U . . .
H40F H -0.097698 0.729977 0.426551 0.186 Uiso 1 1 calc R U . . .
C406 C 0.1546(14) 0.3273(10) 0.3814(9) 0.126(10) Uani 1 1 d . . . . .
H40G H 0.183618 0.324754 0.397062 0.189 Uiso 1 1 calc R U . . .
H40H H 0.155184 0.294269 0.376417 0.189 Uiso 1 1 calc R U . . .
H40I H 0.115902 0.341097 0.398620 0.189 Uiso 1 1 calc R U . . .
C408 C 0.235(3) 0.7099(17) 0.5924(9) 0.23(2) Uani 1 1 d D . . . .
H408 H 0.193646 0.721279 0.592029 0.281 Uiso 1 1 calc R U . . .
C411 C 0.3838(11) 0.6392(10) -0.3525(6) 0.095(7) Uani 1 1 d . . . . .
H41A H 0.373545 0.674787 -0.350922 0.143 Uiso 1 1 calc R U . . .
H41B H 0.382930 0.634347 -0.380880 0.143 Uiso 1 1 calc R U . . .
H41C H 0.422913 0.625380 -0.348427 0.143 Uiso 1 1 calc R U . . .
C412 C 0.2237(14) 1.2396(9) 0.1228(8) 0.110(8) Uani 1 1 d . . . . .
H41D H 0.265351 1.225905 0.112409 0.165 Uiso 1 1 calc R U . . .
H41E H 0.218321 1.272470 0.130255 0.165 Uiso 1 1 calc R U . . .
H41F H 0.204500 1.242566 0.099924 0.165 Uiso 1 1 calc R U . . .
C415 C 0.2089(14) 1.0435(11) 0.7694(7) 0.144(10) Uani 1 1 d D . . . .
H415 H 0.167313 1.052495 0.768364 0.173 Uiso 1 1 calc R U . . .
C418 C -0.0100(12) 0.7100(10) 0.5809(7) 0.103(8) Uani 1 1 d . . . . .
H41J H 0.013781 0.690265 0.600389 0.155 Uiso 1 1 calc R U . . .
H41K H -0.035420 0.690187 0.577965 0.155 Uiso 1 1 calc R U . . .
H41L H -0.033698 0.739862 0.592803 0.155 Uiso 1 1 calc R U . . .
C419 C 0.3533(13) 1.1675(10) 0.1978(8) 0.113(9) Uani 1 1 d . . . . .
H41M H 0.324099 1.165034 0.225713 0.169 Uiso 1 1 calc R U . . .
H41N H 0.343230 1.200095 0.180419 0.169 Uiso 1 1 calc R U . . .
H41O H 0.391643 1.163692 0.202536 0.169 Uiso 1 1 calc R U . . .
C421 C 0.2503(17) 0.7868(12) -0.1098(8) 0.139(11) Uani 1 1 d . . . . .
H42G H 0.258170 0.790563 -0.141363 0.209 Uiso 1 1 calc R U . . .
H42H H 0.220181 0.767220 -0.095914 0.209 Uiso 1 1 calc R U . . .
H42I H 0.286051 0.769877 -0.101066 0.209 Uiso 1 1 calc R U . . .
C424 C 0.468(2) 0.8355(15) -0.0087(12) 0.25(3) Uani 1 1 d D . . . .
H42A H 0.500965 0.828088 -0.033741 0.380 Uiso 1 1 calc R U . . .
H42B H 0.462299 0.870257 -0.005497 0.380 Uiso 1 1 calc R U . . .
H42C H 0.432817 0.829897 -0.013134 0.380 Uiso 1 1 calc R U . . .
C425 C 0.1358(12) 1.2263(9) 0.1870(8) 0.096(7) Uani 1 1 d . . . . .
H42D H 0.110088 1.234146 0.167735 0.144 Uiso 1 1 calc R U . . .
H42E H 0.135630 1.256684 0.196760 0.144 Uiso 1 1 calc R U . . .
H42F H 0.121913 1.202053 0.212207 0.144 Uiso 1 1 calc R U . . .
C429 C 0.2308(13) 0.8350(11) -0.0969(7) 0.102(7) Uani 1 1 d . . . . .
H429 H 0.187495 0.840607 -0.085260 0.122 Uiso 1 1 calc R U . . .
C430 C 0.418(3) 0.5450(16) 0.5531(13) 0.206(10) Uani 1 1 d . . . . .
H43D H 0.382074 0.538742 0.575503 0.248 Uiso 1 1 calc R U . . .
H43E H 0.428906 0.520235 0.533457 0.248 Uiso 1 1 calc R U . . .
C431 C 0.4133(15) 1.1140(12) 0.1503(12) 0.152(14) Uani 1 1 d . . . . .
H43F H 0.439004 1.105976 0.169552 0.228 Uiso 1 1 calc R U . . .
H43G H 0.423775 1.141592 0.127358 0.228 Uiso 1 1 calc R U . . .
H43H H 0.417498 1.084808 0.137247 0.228 Uiso 1 1 calc R U . . .
C433 C 0.2448(15) 0.8789(12) -0.1316(8) 0.133(11) Uani 1 1 d . . . . .
H43I H 0.285025 0.870408 -0.149070 0.199 Uiso 1 1 calc R U . . .
H43J H 0.240336 0.907602 -0.117975 0.199 Uiso 1 1 calc R U . . .
H43K H 0.218253 0.886924 -0.150258 0.199 Uiso 1 1 calc R U . . .
C436 C 0.0342(15) 0.9273(13) -0.0817(10) 0.131(9) Uani 1 1 d . . . . .
H436 H 0.009956 0.919794 -0.097951 0.157 Uiso 1 1 calc R U . . .
C437 C -0.0289(10) 1.0051(12) 0.8220(7) 0.116(9) Uani 1 1 d . . . . .
H43A H -0.061088 1.001598 0.812056 0.174 Uiso 1 1 calc R U . . .
H43B H -0.044497 1.023316 0.846598 0.174 Uiso 1 1 calc R U . . .
H43C H -0.006961 0.972078 0.831097 0.174 Uiso 1 1 calc R U . . .
C442 C 0.3451(18) 0.2675(13) 0.3169(9) 0.173(15) Uani 1 1 d D . . . .
C445 C -0.008(2) 1.0849(16) 0.7800(13) 0.191(17) Uani 1 1 d . . . . .
H44A H 0.025298 1.101017 0.765960 0.286 Uiso 1 1 calc R U . . .
H44B H -0.027277 1.095046 0.808466 0.286 Uiso 1 1 calc R U . . .
H44C H -0.035555 1.094831 0.762058 0.286 Uiso 1 1 calc R U . . .
C446 C 0.240(3) 0.662(2) 0.6007(10) 0.25(2) Uani 1 1 d . . . . .
H44D H 0.258077 0.647521 0.624589 0.374 Uiso 1 1 calc R U . . .
H44E H 0.263539 0.647188 0.574847 0.374 Uiso 1 1 calc R U . . .
H44F H 0.200853 0.654098 0.608785 0.374 Uiso 1 1 calc R U . . .
C448 C 0.220(2) 1.0786(17) 0.7943(12) 0.219(19) Uani 1 1 d D . . . .
H44G H 0.229072 1.108686 0.774396 0.329 Uiso 1 1 calc R U . . .
H44H H 0.252061 1.061886 0.807146 0.329 Uiso 1 1 calc R U . . .
H44I H 0.184456 1.087704 0.817308 0.329 Uiso 1 1 calc R U . . .
C3 C 0.3553(9) 0.8007(9) 0.3844(7) 0.073(6) Uani 1 1 d . . . . .
C4 C 0.5857(10) 1.0241(10) 0.3121(8) 0.081(6) Uani 1 1 d . . . . .
C78 C 0.3418(10) 0.5398(9) 0.4224(9) 0.077(6) Uani 1 1 d . . . . .
C7 C 0.5273(11) 0.7400(11) 0.3183(9) 0.095(6) Uani 1 1 d . . . . .
C9 C -0.1747(12) 0.2912(13) 0.2478(8) 0.127(10) Uani 1 1 d . . . . .
H9A H -0.188801 0.263036 0.244882 0.191 Uiso 1 1 calc R U . . .
H9B H -0.207199 0.319629 0.252607 0.191 Uiso 1 1 calc R U . . .
H9C H -0.157448 0.281841 0.272482 0.191 Uiso 1 1 calc R U . . .
C30 C -0.1753(12) 0.6011(11) 0.3610(7) 0.168(13) Uani 1 1 d D . . . .
H30 H -0.196728 0.575464 0.380731 0.202 Uiso 1 1 calc R U . . .
C39 C 0.3475(17) 0.2258(9) 0.2976(12) 0.153(13) Uani 1 1 d . . . . .
H39O H 0.359734 0.194806 0.316148 0.230 Uiso 1 1 calc R U . . .
H39P H 0.375550 0.227261 0.269019 0.230 Uiso 1 1 calc R U . . .
H39Q H 0.308954 0.226828 0.294366 0.230 Uiso 1 1 calc R U . . .
C41 C 0.4897(17) 0.9543(18) 0.0798(15) 0.24(2) Uani 1 1 d D . . . .
H41G H 0.498210 0.973308 0.050495 0.356 Uiso 1 1 calc R U . . .
H41H H 0.450965 0.969037 0.096352 0.356 Uiso 1 1 calc R U . . .
H41I H 0.490809 0.919812 0.078248 0.356 Uiso 1 1 calc R U . . .
C49 C 0.4916(19) 0.8302(14) 0.0592(9) 0.173(17) Uani 1 1 d . . . . .
H49A H 0.480797 0.813955 0.089439 0.259 Uiso 1 1 calc R U . . .
H49B H 0.468415 0.864076 0.056257 0.259 Uiso 1 1 calc R U . . .
H49C H 0.533025 0.831298 0.050717 0.259 Uiso 1 1 calc R U . . .
C64 C -0.1234(14) 0.5958(17) 0.3810(9) 0.218(19) Uani 1 1 d D . . . .
H64A H -0.130979 0.623470 0.396728 0.326 Uiso 1 1 calc R U . . .
H64B H -0.087330 0.596256 0.357819 0.326 Uiso 1 1 calc R U . . .
H64C H -0.119454 0.564309 0.401063 0.326 Uiso 1 1 calc R U . . .
C100 C 0.5942(18) 0.9130(19) 0.0993(15) 0.27(3) Uani 1 1 d D . . . .
H10A H 0.583759 0.880918 0.113605 0.400 Uiso 1 1 calc R U . . .
H10B H 0.620268 0.920363 0.113321 0.400 Uiso 1 1 calc R U . . .
H10C H 0.614024 0.911465 0.068700 0.400 Uiso 1 1 calc R U . . .
C107 C 0.6416(16) 1.1996(19) 0.3095(12) 0.200(13) Uani 1 1 d D . . . .
H107 H 0.619846 1.180614 0.300011 0.240 Uiso 1 1 calc R U . . .
C118 C 0.4724(17) 1.2832(12) 0.4345(10) 0.130(10) Uani 1 1 d . . . . .
H118 H 0.513107 1.264369 0.424346 0.156 Uiso 1 1 calc R U . . .
C123 C 0.690(2) 1.207(2) 0.2672(14) 0.32(3) Uani 1 1 d D . . . .
H12A H 0.674673 1.208423 0.242475 0.476 Uiso 1 1 calc R U . . .
H12B H 0.722985 1.178858 0.267515 0.476 Uiso 1 1 calc R U . . .
H12C H 0.702237 1.237849 0.264756 0.476 Uiso 1 1 calc R U . . .
C157 C -0.2246(19) 0.6486(18) 0.3591(13) 0.33(3) Uani 1 1 d D . . . .
H15C H -0.259230 0.639601 0.356796 0.490 Uiso 1 1 calc R U . . .
H15D H -0.211316 0.672944 0.333872 0.490 Uiso 1 1 calc R U . . .
H15E H -0.234212 0.663017 0.385550 0.490 Uiso 1 1 calc R U . . .
O2 O 0.3043(10) 0.3988(7) -0.1685(5) 0.132(7) Uani 1 1 d . . . . .
C2 C 0.6553(17) 0.7929(12) 0.1621(8) 0.152(12) Uani 1 1 d D . . . .
H2A H 0.622102 0.779403 0.161994 0.182 Uiso 1 1 calc R U . . .
H2B H 0.682646 0.765735 0.175110 0.182 Uiso 1 1 calc R U . . .
C1 C 0.5843(12) 0.6895(11) -0.0496(10) 0.162(12) Uani 1 1 d D . . . .
H1 H 0.556390 0.700365 -0.022498 0.194 Uiso 1 1 calc R U . . .
C10 C 0.5620(14) 0.6495(12) -0.0612(11) 0.159(12) Uani 1 1 d D . . . .
H10D H 0.532652 0.664918 -0.077778 0.191 Uiso 1 1 calc R U . . .
H10E H 0.594492 0.627446 -0.078671 0.191 Uiso 1 1 calc R U . . .
C17 C 0.0206(14) 0.6506(13) 0.4334(9) 0.137(11) Uani 1 1 d . . . . .
H17A H 0.051978 0.636549 0.447913 0.206 Uiso 1 1 calc R U . . .
H17B H -0.015788 0.661066 0.454863 0.206 Uiso 1 1 calc R U . . .
H17C H 0.030328 0.679291 0.411633 0.206 Uiso 1 1 calc R U . . .
C32 C 0.2790(19) 0.3719(12) -0.1861(9) 0.157(12) Uani 1 1 d . . . . .
H32E H 0.236103 0.382177 -0.176438 0.188 Uiso 1 1 calc R U . . .
H32F H 0.289701 0.336102 -0.174805 0.188 Uiso 1 1 calc R U . . .
C23 C 0.297(2) 0.3794(11) -0.2333(9) 0.22(2) Uani 1 1 d D . . . .
H23 H 0.340485 0.368524 -0.239608 0.267 Uiso 1 1 calc R U . . .
C24 C 0.686(2) 0.8133(11) 0.1158(10) 0.25(3) Uani 1 1 d D . . . .
H24 H 0.659116 0.837763 0.100011 0.299 Uiso 1 1 calc R U . . .
C27 C 0.0867(16) 0.9437(13) -0.1142(9) 0.141(11) Uani 1 1 d . . . . .
H27A H 0.119409 0.934893 -0.101028 0.211 Uiso 1 1 calc R U . . .
H27B H 0.077623 0.979826 -0.123223 0.211 Uiso 1 1 calc R U . . .
H27C H 0.097120 0.927191 -0.139537 0.211 Uiso 1 1 calc R U . . .
C34 C 0.3080(16) 0.2665(13) 0.3641(10) 0.166(12) Uani 1 1 d D . . . .
H34C H 0.266696 0.277455 0.364541 0.248 Uiso 1 1 calc R U . . .
H34D H 0.318847 0.288775 0.377764 0.248 Uiso 1 1 calc R U . . .
H34E H 0.314751 0.232560 0.379963 0.248 Uiso 1 1 calc R U . . .
C37 C 0.6422(13) 0.6618(15) -0.0388(14) 0.184(15) Uani 1 1 d D . . . .
H37C H 0.634642 0.648013 -0.007876 0.277 Uiso 1 1 calc R U . . .
H37D H 0.668374 0.685010 -0.045778 0.277 Uiso 1 1 calc R U . . .
H37E H 0.660240 0.634802 -0.055860 0.277 Uiso 1 1 calc R U . . .
C31 C 0.469(3) 0.5373(19) 0.5760(16) 0.223(11) Uani 1 1 d . . . . .
H31 H 0.453166 0.562391 0.596140 0.267 Uiso 1 1 calc R U . . .
C22 C 0.2386(18) 0.7433(14) 0.6224(10) 0.194(17) Uani 1 1 d D . . . .
H22C H 0.279483 0.742800 0.619727 0.292 Uiso 1 1 calc R U . . .
H22D H 0.219772 0.730957 0.652441 0.292 Uiso 1 1 calc R U . . .
H22E H 0.218720 0.777445 0.614087 0.292 Uiso 1 1 calc R U . . .
C33 C 0.280(4) 0.343(2) -0.2537(11) 0.36(4) Uani 1 1 d D . . . .
H33D H 0.314948 0.324657 -0.272048 0.541 Uiso 1 1 calc R U . . .
H33E H 0.253167 0.361290 -0.271315 0.541 Uiso 1 1 calc R U . . .
H33F H 0.260839 0.318930 -0.230646 0.541 Uiso 1 1 calc R U . . .
C42 C 0.289(4) 0.4333(12) -0.2559(11) 0.35(5) Uani 1 1 d D . . . .
H42J H 0.252127 0.442811 -0.263971 0.524 Uiso 1 1 calc R U . . .
H42K H 0.321207 0.436908 -0.281973 0.524 Uiso 1 1 calc R U . . .
H42L H 0.288667 0.454909 -0.236228 0.524 Uiso 1 1 calc R U . . .
C44 C 0.5368(14) 0.9555(12) 0.1030(8) 0.192(16) Uani 1 1 d D . . . .
H44 H 0.554914 0.981588 0.080865 0.231 Uiso 1 1 calc R U . . .
C43 C 0.591(2) 0.7324(15) -0.0814(13) 0.192(16) Uani 1 1 d . . . . .
H43L H 0.610193 0.722410 -0.109864 0.288 Uiso 1 1 calc R U . . .
H43M H 0.613827 0.751346 -0.074473 0.288 Uiso 1 1 calc R U . . .
H43N H 0.552094 0.753130 -0.081938 0.288 Uiso 1 1 calc R U . . .
C46 C 0.0332(18) 0.5566(11) 0.4303(9) 0.158(13) Uani 1 1 d D . . . .
H46A H 0.046009 0.535363 0.407883 0.237 Uiso 1 1 calc R U . . .
H46B H 0.001009 0.545312 0.453371 0.237 Uiso 1 1 calc R U . . .
H46C H 0.065668 0.554550 0.442354 0.237 Uiso 1 1 calc R U . . .
C48 C 0.519(3) 0.557(2) 0.5434(17) 0.247(14) Uani 1 1 d . . . . .
H48A H 0.540385 0.532155 0.524126 0.371 Uiso 1 1 calc R U . . .
H48B H 0.545029 0.562081 0.558450 0.371 Uiso 1 1 calc R U . . .
H48C H 0.504381 0.587939 0.526385 0.371 Uiso 1 1 calc R U . . .
C50 C 0.466(3) 1.3157(19) 0.4683(14) 0.24(3) Uani 1 1 d . . . . .
H50A H 0.460395 1.350787 0.454844 0.361 Uiso 1 1 calc R U . . .
H50B H 0.500493 1.306441 0.479049 0.361 Uiso 1 1 calc R U . . .
H50C H 0.431514 1.310716 0.492485 0.361 Uiso 1 1 calc R U . . .
C47 C 0.473(3) 0.4894(15) 0.6058(13) 0.211(10) Uani 1 1 d . . . . .
H47A H 0.463434 0.464711 0.593687 0.316 Uiso 1 1 calc R U . . .
H47B H 0.445216 0.493653 0.633983 0.316 Uiso 1 1 calc R U . . .
H47C H 0.512415 0.477932 0.609325 0.316 Uiso 1 1 calc R U . . .
C54 C 0.712(3) 0.7650(15) 0.0963(18) 0.36(5) Uani 1 1 d D . . . .
H54A H 0.747692 0.769174 0.073050 0.545 Uiso 1 1 calc R U . . .
H54B H 0.684006 0.757689 0.084441 0.545 Uiso 1 1 calc R U . . .
H54C H 0.722105 0.737561 0.118848 0.545 Uiso 1 1 calc R U . . .
C51 C 0.597(3) 1.242(2) 0.3179(18) 0.28(2) Uani 1 1 d . . . . .
H51A H 0.588436 1.260230 0.290686 0.417 Uiso 1 1 calc R U . . .
H51B H 0.610563 1.263747 0.330706 0.417 Uiso 1 1 calc R U . . .
H51C H 0.562295 1.231965 0.338010 0.417 Uiso 1 1 calc R U . . .
C73 C 0.739(2) 0.833(2) 0.1151(16) 0.30(3) Uani 1 1 d D . . . .
H73A H 0.774280 0.814210 0.098146 0.450 Uiso 1 1 calc R U . . .
H73B H 0.741510 0.829634 0.144840 0.450 Uiso 1 1 calc R U . . .
H73C H 0.733902 0.868298 0.102032 0.450 Uiso 1 1 calc R U . . .
C1_1 C 0.0691(4) 1.0289(4) 0.6697(2) 0.072(5) Uani 1 1 d DG . . . .
C2_1 C 0.0407(4) 0.9983(4) 0.6604(3) 0.067(5) Uani 1 1 d DG . . . .
H2_1 H 0.011890 0.983967 0.682609 0.080 Uiso 1 1 calc R U . . .
C3_1 C 0.0545(4) 0.9882(4) 0.6176(3) 0.066(5) Uani 1 1 d DG . . . .
N4_1 N 0.0962(4) 1.0090(4) 0.5852(3) 0.064(4) Uani 1 1 d DG . . . .
C4A_1 C 0.1258(3) 1.0409(3) 0.5939(2) 0.065(5) Uani 1 1 d DG . . . .
C5_1 C 0.1688(4) 1.0630(4) 0.5609(2) 0.074(5) Uani 1 1 d DG . . . .
C6_1 C 0.1971(4) 1.0936(4) 0.5703(3) 0.072(5) Uani 1 1 d DG . . . .
C7_1 C 0.1834(5) 1.1037(4) 0.6130(4) 0.074(5) Uani 1 1 d DG . . . .
H7_1 H 0.202982 1.124872 0.619308 0.089 Uiso 1 1 calc R U . . .
C8_1 C 0.1417(5) 1.0829(4) 0.6454(3) 0.081(6) Uani 1 1 d DG . . . .
H8_1 H 0.132669 1.090080 0.673940 0.097 Uiso 1 1 calc R U . . .
C8A_1 C 0.1120(3) 1.0510(3) 0.6368(2) 0.071(5) Uani 1 1 d DG . . . .
C1_2 C -0.0217(4) 0.8652(4) 0.4530(3) 0.067(5) Uani 1 1 d DG . . . .
C2_2 C 0.0032(5) 0.8737(4) 0.4092(3) 0.073(6) Uani 1 1 d DG . . . .
H2_2 H -0.006550 0.858139 0.390374 0.088 Uiso 1 1 calc R U . . .
C3_2 C 0.0434(5) 0.9058(4) 0.3919(2) 0.071(5) Uani 1 1 d DG . . . .
N4_2 N 0.0576(4) 0.9286(4) 0.4189(2) 0.060(4) Uani 1 1 d DG . . . .
C4A_2 C 0.0323(3) 0.9208(3) 0.4642(2) 0.065(5) Uani 1 1 d DG . . . .
C5_2 C 0.0460(4) 0.9442(4) 0.4928(3) 0.059(5) Uani 1 1 d DG . . . .
C6_2 C 0.0211(5) 0.9357(4) 0.5366(3) 0.067(5) Uani 1 1 d DG . . . .
C7_2 C -0.0191(5) 0.9036(5) 0.5539(2) 0.075(6) Uani 1 1 d DG . . . .
H7_2 H -0.036230 0.897890 0.584209 0.090 Uiso 1 1 calc R U . . .
C8_2 C -0.0334(4) 0.8808(4) 0.5269(2) 0.066(5) Uani 1 1 d DG . . . .
H8_2 H -0.060496 0.859509 0.538795 0.079 Uiso 1 1 calc R U . . .
C8A_2 C -0.0080(3) 0.8886(3) 0.4816(2) 0.056(4) Uani 1 1 d DG . . . .
C1_3 C 0.1833(4) 1.0767(3) 0.1817(2) 0.048(4) Uani 1 1 d DG . . . .
C2_3 C 0.1979(4) 1.0595(4) 0.1431(2) 0.056(5) Uani 1 1 d DG . . . .
H2_3 H 0.210421 1.080604 0.116603 0.067 Uiso 1 1 calc R U . . .
C3_3 C 0.1942(4) 1.0104(4) 0.1426(2) 0.050(4) Uani 1 1 d DG . . . .
N4_3 N 0.1761(4) 0.9795(3) 0.1807(2) 0.055(4) Uani 1 1 d DG . . . .
C4A_3 C 0.1612(3) 0.9961(3) 0.2211(2) 0.054(4) Uani 1 1 d DG . . . .
C5_3 C 0.1427(4) 0.9649(3) 0.2610(2) 0.054(4) Uani 1 1 d DG . . . .
C6_3 C 0.1282(4) 0.9821(4) 0.2997(2) 0.056(4) Uani 1 1 d DG . . . .
C7_3 C 0.1318(4) 1.0313(4) 0.3002(2) 0.058(5) Uani 1 1 d DG . . . .
H7_3 H 0.121750 1.042942 0.326996 0.069 Uiso 1 1 calc R U . . .
C8_3 C 0.1499(4) 1.0621(3) 0.2620(2) 0.050(4) Uani 1 1 d DG . . . .
H8_3 H 0.152399 1.094940 0.262724 0.061 Uiso 1 1 calc R U . . .
C8A_3 C 0.1648(3) 1.0455(3) 0.2216(2) 0.048(4) Uani 1 1 d DG . . . .
C1_4 C 0.0884(5) 0.8672(4) 0.0114(3) 0.079(6) Uani 1 1 d DG . . . .
C2_4 C 0.0627(5) 0.8270(4) 0.0307(3) 0.072(6) Uani 1 1 d DG . . . .
H2_4 H 0.045498 0.813647 0.014799 0.087 Uiso 1 1 calc R U . . .
C3_4 C 0.0619(4) 0.8054(3) 0.0743(3) 0.060(4) Uani 1 1 d DG . . . .
N4_4 N 0.0868(4) 0.8244(3) 0.0975(3) 0.052(4) Uani 1 1 d DG . . . .
C4A_4 C 0.1139(3) 0.8657(3) 0.0783(2) 0.056(4) Uani 1 1 d DG . . . .
C5_4 C 0.1402(4) 0.8859(4) 0.1015(2) 0.055(5) Uani 1 1 d DG . . . .
C6_4 C 0.1659(5) 0.9261(4) 0.0822(3) 0.055(5) Uani 1 1 d DG . . . .
C7_4 C 0.1667(5) 0.9477(3) 0.0387(3) 0.069(5) Uani 1 1 d DG . . . .
H7_4 H 0.184593 0.975379 0.025516 0.083 Uiso 1 1 calc R U . . .
C8_4 C 0.1418(5) 0.9286(3) 0.0155(3) 0.069(5) Uani 1 1 d DG . . . .
H8_4 H 0.142773 0.943269 -0.013748 0.083 Uiso 1 1 calc R U . . .
C8A_4 C 0.1147(4) 0.8874(3) 0.0346(2) 0.054(4) Uani 1 1 d DG . . . .
C1_5 C -0.0794(4) 0.6023(4) 0.2504(2) 0.077(6) Uani 1 1 d DG . . . .
C2_5 C -0.0789(4) 0.5598(4) 0.2363(3) 0.066(5) Uani 1 1 d DG . . . .
H2_5 H -0.099815 0.535886 0.255175 0.079 Uiso 1 1 calc R U . . .
C3_5 C -0.0472(4) 0.5516(3) 0.1937(3) 0.053(4) Uani 1 1 d DG . . . .
N4_5 N -0.0168(4) 0.5861(3) 0.1661(2) 0.052(4) Uani 1 1 d DG . . . .
C4A_5 C -0.0169(3) 0.6304(3) 0.17966(19) 0.049(4) Uani 1 1 d DG . . . .
C5_5 C 0.0139(4) 0.6668(3) 0.1517(2) 0.048(4) Uani 1 1 d DG . . . .
C6_5 C 0.0133(4) 0.7092(3) 0.1658(3) 0.050(4) Uani 1 1 d DG . . . .
C7_5 C -0.0184(5) 0.7174(3) 0.2084(3) 0.082(6) Uani 1 1 d DG . . . .
H7_5 H -0.018651 0.746779 0.217933 0.098 Uiso 1 1 calc R U . . .
C8_5 C -0.0488(5) 0.6829(4) 0.2360(3) 0.073(5) Uani 1 1 d DG . . . .
H8_5 H -0.070036 0.688829 0.264438 0.088 Uiso 1 1 calc R U . . .
C8A_5 C -0.0487(3) 0.6386(3) 0.2225(2) 0.074(5) Uani 1 1 d DG . . . .
C1_6 C -0.0002(4) 0.3955(3) 0.0120(3) 0.049(4) Uani 1 1 d DG . . . .
C2_6 C 0.0392(4) 0.4023(4) -0.0276(2) 0.056(5) Uani 1 1 d DG . . . .
H2_6 H 0.040823 0.384898 -0.049676 0.068 Uiso 1 1 calc R U . . .
C3_6 C 0.0773(4) 0.4353(4) -0.0357(2) 0.050(4) Uani 1 1 d DG . . . .
N4_6 N 0.0753(3) 0.4607(3) -0.0040(2) 0.051(4) Uani 1 1 d DG . . . .
C4A_6 C 0.0348(3) 0.4547(2) 0.0372(2) 0.053(4) Uani 1 1 d DG . . . .
C5_6 C 0.0315(4) 0.4806(3) 0.0704(2) 0.049(4) Uani 1 1 d DG . . . .
C6_6 C -0.0078(4) 0.4739(4) 0.1101(2) 0.051(4) Uani 1 1 d DG . . . .
C7_6 C -0.0460(4) 0.4409(4) 0.1182(2) 0.051(4) Uani 1 1 d DG . . . .
H7_6 H -0.073213 0.436416 0.145685 0.062 Uiso 1 1 calc R U . . .
C8_6 C -0.0439(4) 0.4155(4) 0.0865(2) 0.057(5) Uani 1 1 d DG . . . .
H8_6 H -0.069865 0.393678 0.092205 0.069 Uiso 1 1 calc R U . . .
C8A_6 C -0.0035(3) 0.4216(2) 0.0453(2) 0.050(4) Uani 1 1 d DG . . . .
C1_7 C 0.2959(5) 0.5941(4) -0.2001(2) 0.065(5) Uani 1 1 d DG . . . .
C2_7 C 0.3205(5) 0.6240(4) -0.1864(3) 0.070(6) Uani 1 1 d DG . . . .
H2_7 H 0.345183 0.644056 -0.206975 0.084 Uiso 1 1 calc R U . . .
C3_7 C 0.3092(5) 0.6250(4) -0.1416(3) 0.073(6) Uani 1 1 d DG . . . .
N4_7 N 0.2734(4) 0.5961(4) -0.1115(2) 0.066(4) Uani 1 1 d DG . . . .
C4A_7 C 0.2471(3) 0.5652(3) -0.12472(18) 0.051(4) Uani 1 1 d DG . . . .
C5_7 C 0.2097(4) 0.5352(4) -0.0943(2) 0.059(5) Uani 1 1 d DG . . . .
C6_7 C 0.1850(4) 0.5053(4) -0.1081(3) 0.049(4) Uani 1 1 d DG . . . .
C7_7 C 0.1964(4) 0.5043(4) -0.1529(3) 0.060(5) Uani 1 1 d DG . . . .
H7_7 H 0.179158 0.483661 -0.162189 0.072 Uiso 1 1 calc R U . . .
C8_7 C 0.2322(4) 0.5332(4) -0.1829(2) 0.050(4) Uani 1 1 d DG . . . .
H8_7 H 0.239317 0.532372 -0.212888 0.060 Uiso 1 1 calc R U . . .
C8A_7 C 0.2585(3) 0.5641(3) -0.16972(18) 0.055(5) Uani 1 1 d DG . . . .
C1_8 C 0.3962(4) 0.7110(4) 0.0379(3) 0.068(6) Uani 1 1 d DG . . . .
C2_8 C 0.3810(4) 0.6897(4) 0.0806(2) 0.046(4) Uani 1 1 d DG . . . .
H2_8 H 0.393816 0.699402 0.101403 0.055 Uiso 1 1 calc R U . . .
C3_8 C 0.3462(4) 0.6532(4) 0.0938(2) 0.047(4) Uani 1 1 d DG . . . .
N4_8 N 0.3274(4) 0.6390(3) 0.0640(2) 0.050(4) Uani 1 1 d DG . . . .
C4A_8 C 0.3421(3) 0.6606(3) 0.0197(2) 0.050(4) Uani 1 1 d DG . . . .
C5_8 C 0.3230(4) 0.6468(4) -0.0118(2) 0.053(5) Uani 1 1 d DG . . . .
C6_8 C 0.3382(5) 0.6682(4) -0.0546(2) 0.059(5) Uani 1 1 d DG . . . .
C7_8 C 0.3729(5) 0.7046(4) -0.0678(2) 0.066(6) Uani 1 1 d DG . . . .
H7_8 H 0.383260 0.719272 -0.097390 0.079 Uiso 1 1 calc R U . . .
C8_8 C 0.3918(5) 0.7189(4) -0.0379(2) 0.062(5) Uani 1 1 d DG . . . .
H8_8 H 0.414894 0.743439 -0.047094 0.075 Uiso 1 1 calc R U . . .
C8A_8 C 0.3771(3) 0.6972(3) 0.0064(2) 0.060(5) Uani 1 1 d DG . . . .
C1_9 C 0.1997(5) 0.4866(3) 0.3047(3) 0.060(5) Uani 1 1 d DG . . . .
C2_9 C 0.1877(5) 0.5056(4) 0.3422(2) 0.072(6) Uani 1 1 d DG . . . .
H2_9 H 0.172737 0.486743 0.369360 0.087 Uiso 1 1 calc R U . . .
C3_9 C 0.1977(5) 0.5534(4) 0.3404(2) 0.077(6) Uani 1 1 d DG . . . .
N4_9 N 0.2195(4) 0.5810(3) 0.3012(2) 0.054(4) Uani 1 1 d DG . . . .
C4A_9 C 0.2326(3) 0.5622(3) 0.2620(2) 0.053(4) Uani 1 1 d DG . . . .
C5_9 C 0.2555(4) 0.5898(3) 0.2211(2) 0.065(5) Uani 1 1 d DG . . . .
C6_9 C 0.2675(4) 0.5708(4) 0.1836(2) 0.042(4) Uani 1 1 d DG . . . .
C7_9 C 0.2575(4) 0.5230(4) 0.1854(2) 0.050(4) Uani 1 1 d DG . . . .
H7_9 H 0.265863 0.510008 0.159419 0.060 Uiso 1 1 calc R U . . .
C8_9 C 0.2357(4) 0.4954(3) 0.2246(3) 0.055(5) Uani 1 1 d DG . . . .
H8_9 H 0.229403 0.463346 0.225408 0.066 Uiso 1 1 calc R U . . .
C8A_9 C 0.2226(3) 0.5142(3) 0.2638(2) 0.055(4) Uani 1 1 d DG . . . .
C1_10 C 0.2709(6) 0.7172(4) 0.4731(2) 0.093(7) Uani 1 1 d DG . . . .
C2_10 C 0.3021(5) 0.7539(4) 0.4534(3) 0.075(6) Uani 1 1 d DG . . . .
H2_10 H 0.312728 0.771133 0.470507 0.090 Uiso 1 1 calc R U . . .
C3_10 C 0.3184(5) 0.7661(4) 0.4076(3) 0.062(5) Uani 1 1 d DG . . . .
N4_10 N 0.3033(5) 0.7413(4) 0.3826(2) 0.072(5) Uani 1 1 d DG . . . .
C4A_10 C 0.2714(3) 0.7030(3) 0.4020(2) 0.054(4) Uani 1 1 d DG . . . .
C5_10 C 0.2555(5) 0.6766(4) 0.3769(2) 0.064(5) Uani 1 1 d DG . . . .
C6_10 C 0.2243(5) 0.6399(4) 0.3966(3) 0.068(6) Uani 1 1 d DG . . . .
C7_10 C 0.2079(6) 0.6277(4) 0.4424(3) 0.098(8) Uani 1 1 d DG . . . .
H7_10 H 0.186422 0.602272 0.455799 0.118 Uiso 1 1 calc R U . . .
C8_10 C 0.2231(6) 0.6525(4) 0.4674(2) 0.082(6) Uani 1 1 d DG . . . .
H8_10 H 0.212084 0.643930 0.498053 0.098 Uiso 1 1 calc R U . . .
C8A_10 C 0.2550(4) 0.6908(3) 0.4480(2) 0.075(6) Uani 1 1 d DG . . . .
C1_11 C 0.4688(5) 0.9549(5) 0.2179(3) 0.090(6) Uani 1 1 d DG . . . .
C2_11 C 0.4691(5) 0.9991(4) 0.2288(4) 0.092(6) Uani 1 1 d DG . . . .
H2_11 H 0.487254 1.023173 0.207519 0.110 Uiso 1 1 calc R U . . .
C3_11 C 0.4425(5) 1.0087(4) 0.2717(4) 0.081(5) Uani 1 1 d DG . . . .
N4_11 N 0.4161(4) 0.9741(4) 0.3028(3) 0.069(4) Uani 1 1 d DG . . . .
C4A_11 C 0.4148(3) 0.9283(4) 0.2924(2) 0.069(5) Uani 1 1 d DG . . . .
C5_11 C 0.3876(4) 0.8920(4) 0.3238(3) 0.072(5) Uani 1 1 d DG . . . .
C6_11 C 0.3872(5) 0.8478(4) 0.3129(4) 0.079(5) Uani 1 1 d DG . . . .
C7_11 C 0.4139(6) 0.8382(4) 0.2700(4) 0.090(6) Uani 1 1 d DG . . . .
H7_11 H 0.413519 0.807625 0.262665 0.108 Uiso 1 1 calc R U . . .
C8_11 C 0.4403(5) 0.8728(4) 0.2389(3) 0.098(7) Uani 1 1 d DG . . . .
H8_11 H 0.457763 0.866086 0.210226 0.117 Uiso 1 1 calc R U . . .
C8A_11 C 0.4416(4) 0.9186(4) 0.2493(2) 0.089(6) Uani 1 1 d DG . . . .
C1_12 C 0.3940(5) 1.1865(4) 0.4390(4) 0.087(6) Uani 1 1 d DG . . . .
C2_12 C 0.3542(5) 1.1830(5) 0.4788(4) 0.089(6) Uani 1 1 d DG . . . .
H2_12 H 0.350152 1.204834 0.498168 0.107 Uiso 1 1 calc R U . . .
C3_12 C 0.3192(4) 1.1467(5) 0.4911(3) 0.085(6) Uani 1 1 d DG . . . .
N4_12 N 0.3247(4) 1.1149(4) 0.4633(3) 0.088(5) Uani 1 1 d DG . . . .
C4A_12 C 0.3652(3) 1.1179(3) 0.4219(3) 0.081(5) Uani 1 1 d DG . . . .
C5_12 C 0.3715(5) 1.0857(4) 0.3925(4) 0.070(5) Uani 1 1 d DG . . . .
C6_12 C 0.4113(5) 1.0892(4) 0.3527(3) 0.083(6) Uani 1 1 d DG . . . .
C7_12 C 0.4463(5) 1.1254(5) 0.3405(3) 0.071(5) Uani 1 1 d DG . . . .
H7_12 H 0.473740 1.127724 0.312924 0.085 Uiso 1 1 calc R U . . .
C8_12 C 0.4408(4) 1.1573(4) 0.3682(3) 0.084(6) Uani 1 1 d DG . . . .
H8_12 H 0.464271 1.181564 0.359632 0.100 Uiso 1 1 calc R U . . .
C8A_12 C 0.4004(3) 1.1543(3) 0.4096(3) 0.078(5) Uani 1 1 d DG . . . .
C1_13 C 0.6046(5) 0.8284(5) 0.2266(3) 0.094(6) Uani 1 1 d DG . . . .
C2_13 C 0.5836(5) 0.7861(4) 0.2469(4) 0.105(7) Uani 1 1 d DG . . . .
H2_13 H 0.591622 0.759209 0.231681 0.126 Uiso 1 1 calc R U . . .
C3_13 C 0.5500(5) 0.7826(4) 0.2906(4) 0.087(5) Uani 1 1 d DG . . . .
N4_13 N 0.5382(4) 0.8213(4) 0.3130(3) 0.087(5) Uani 1 1 d DG . . . .
C4A_13 C 0.5597(3) 0.8653(3) 0.2929(2) 0.071(5) Uani 1 1 d DG . . . .
C5_13 C 0.5484(4) 0.9058(4) 0.3153(3) 0.064(5) Uani 1 1 d DG . . . .
C6_13 C 0.5694(5) 0.9481(4) 0.2950(4) 0.066(5) Uani 1 1 d DG . . . .
C7_13 C 0.6030(5) 0.9517(4) 0.2513(4) 0.079(6) Uani 1 1 d DG . . . .
H7_13 H 0.617486 0.981036 0.237350 0.095 Uiso 1 1 calc R U . . .
C8_13 C 0.6148(5) 0.9130(4) 0.2289(3) 0.103(7) Uani 1 1 d DG . . . .
H8_13 H 0.637555 0.915680 0.199666 0.124 Uiso 1 1 calc R U . . .
C8A_13 C 0.5934(4) 0.8690(4) 0.2490(2) 0.093(6) Uani 1 1 d DG . . . .
C1_14 C 0.5868(4) 1.1094(4) 0.3844(3) 0.073(5) Uani 1 1 d DG . . . .
C2_14 C 0.6016(4) 1.0864(4) 0.3487(3) 0.079(6) Uani 1 1 d DG . . . .
H2_14 H 0.630742 1.096105 0.323809 0.095 Uiso 1 1 calc R U . . .
C3_14 C 0.5735(4) 1.0484(4) 0.3490(3) 0.064(5) Uani 1 1 d DG . . . .
N4_14 N 0.5313(4) 1.0341(3) 0.3849(3) 0.063(4) Uani 1 1 d DG . . . .
C4A_14 C 0.5153(3) 1.0569(3) 0.4223(2) 0.058(4) Uani 1 1 d DG . . . .
C5_14 C 0.4721(4) 1.0427(4) 0.4600(3) 0.060(5) Uani 1 1 d DG . . . .
C6_14 C 0.4573(4) 1.0656(4) 0.4958(3) 0.064(5) Uani 1 1 d DG . . . .
C7_14 C 0.4854(5) 1.1036(4) 0.4955(3) 0.071(5) Uani 1 1 d DG . . . .
H7_14 H 0.474963 1.119318 0.520268 0.085 Uiso 1 1 calc R U . . .
C8_14 C 0.5276(5) 1.1179(4) 0.4595(3) 0.074(6) Uani 1 1 d DG . . . .
H8_14 H 0.546264 1.143325 0.459772 0.089 Uiso 1 1 calc R U . . .
C8A_14 C 0.5435(3) 1.0951(3) 0.4221(3) 0.073(6) Uani 1 1 d DG . . . .
C1_15 C 0.2709(5) 1.0113(4) 0.6590(3) 0.069(5) Uani 1 1 d DG . . . .
C2_15 C 0.3148(5) 1.0369(4) 0.6388(3) 0.071(6) Uani 1 1 d DG . . . .
H2_15 H 0.324955 1.056453 0.654275 0.085 Uiso 1 1 calc R U . . .
C3_15 C 0.3451(4) 1.0343(4) 0.5948(3) 0.064(5) Uani 1 1 d DG . . . .
N4_15 N 0.3309(4) 1.0061(4) 0.5721(2) 0.061(4) Uani 1 1 d DG . . . .
C4A_15 C 0.2859(3) 0.9790(3) 0.5922(2) 0.060(5) Uani 1 1 d DG . . . .
C5_15 C 0.2705(4) 0.9493(4) 0.5695(3) 0.069(6) Uani 1 1 d DG . . . .
C6_15 C 0.2265(5) 0.9237(4) 0.5898(3) 0.068(5) Uani 1 1 d DG . . . .
C7_15 C 0.1962(4) 0.9263(4) 0.6337(3) 0.069(6) Uani 1 1 d DG . . . .
H7_15 H 0.165914 0.908450 0.647523 0.083 Uiso 1 1 calc R U . . .
C8_15 C 0.2105(4) 0.9545(4) 0.6564(3) 0.072(5) Uani 1 1 d DG . . . .
H8_15 H 0.190033 0.955864 0.685912 0.086 Uiso 1 1 calc R U . . .
C8A_15 C 0.2554(3) 0.9816(3) 0.6363(2) 0.069(5) Uani 1 1 d DG . . . .
C1_16 C 0.1251(4) 0.8122(4) 0.5018(2) 0.059(5) Uani 1 1 d DG . . . .
C2_16 C 0.1284(5) 0.8262(4) 0.5383(2) 0.055(5) Uani 1 1 d DG . . . .
H2_16 H 0.107643 0.812494 0.566054 0.066 Uiso 1 1 calc R U . . .
C3_16 C 0.1627(4) 0.8611(4) 0.5345(2) 0.051(4) Uani 1 1 d DG . . . .
N4_16 N 0.1929(4) 0.8811(3) 0.4944(3) 0.053(4) Uani 1 1 d DG . . . .
C4A_16 C 0.1906(3) 0.8671(3) 0.4562(2) 0.058(5) Uani 1 1 d DG . . . .
C5_16 C 0.2217(4) 0.8870(4) 0.4144(2) 0.060(5) Uani 1 1 d DG . . . .
C6_16 C 0.2184(5) 0.8730(5) 0.3779(2) 0.069(6) Uani 1 1 d DG . . . .
C7_16 C 0.1841(5) 0.8382(4) 0.3816(2) 0.068(5) Uani 1 1 d DG . . . .
H7_16 H 0.181933 0.828659 0.356302 0.081 Uiso 1 1 calc R U . . .
C8_16 C 0.1539(5) 0.8182(4) 0.4218(3) 0.065(5) Uani 1 1 d DG . . . .
H8_16 H 0.131198 0.794700 0.423932 0.078 Uiso 1 1 calc R U . . .
C8A_16 C 0.1562(3) 0.8321(3) 0.4599(2) 0.060(5) Uani 1 1 d DG . . . .
C1_17 C 0.3188(4) 1.0030(3) 0.2074(3) 0.052(4) Uani 1 1 d DG . . . .
C2_17 C 0.2995(4) 0.9941(3) 0.2518(3) 0.053(4) Uani 1 1 d DG . . . .
H2_17 H 0.299436 1.017748 0.268224 0.064 Uiso 1 1 calc R U . . .
C3_17 C 0.2798(4) 0.9496(4) 0.2731(2) 0.057(5) Uani 1 1 d DG . . . .
N4_17 N 0.2796(4) 0.9152(3) 0.2495(2) 0.050(3) Uani 1 1 d DG . . . .
C4A_17 C 0.2989(3) 0.9235(2) 0.2036(2) 0.049(4) Uani 1 1 d DG . . . .
C5_17 C 0.2989(4) 0.8887(3) 0.1784(3) 0.048(4) Uani 1 1 d DG . . . .
C6_17 C 0.3181(4) 0.8976(3) 0.1340(3) 0.049(4) Uani 1 1 d DG . . . .
C7_17 C 0.3379(4) 0.9420(4) 0.1128(2) 0.051(5) Uani 1 1 d DG . . . .
H7_17 H 0.351086 0.947976 0.082064 0.062 Uiso 1 1 calc R U . . .
C8_17 C 0.3380(4) 0.9765(3) 0.1363(2) 0.053(5) Uani 1 1 d DG . . . .
H8_17 H 0.351093 1.006197 0.121698 0.063 Uiso 1 1 calc R U . . .
C8A_17 C 0.3188(3) 0.9681(2) 0.1822(2) 0.046(4) Uani 1 1 d DG . . . .
C1_18 C 0.2490(4) 0.8009(3) 0.0149(2) 0.056(5) Uani 1 1 d DG . . . .
C2_18 C 0.2765(4) 0.8340(3) 0.0213(3) 0.062(5) Uani 1 1 d DG . . . .
H2_18 H 0.290859 0.858118 -0.002194 0.074 Uiso 1 1 calc R U . . .
C3_18 C 0.2836(4) 0.8324(3) 0.0629(3) 0.057(5) Uani 1 1 d DG . . . .
N4_18 N 0.2629(4) 0.7976(3) 0.0971(2) 0.048(3) Uani 1 1 d DG . . . .
C4A_18 C 0.2340(3) 0.7631(2) 0.09147(19) 0.048(4) Uani 1 1 d DG . . . .
C5_18 C 0.2120(4) 0.7270(3) 0.1263(2) 0.050(4) Uani 1 1 d DG . . . .
C6_18 C 0.1845(4) 0.6939(3) 0.1199(3) 0.046(4) Uani 1 1 d DG . . . .
C7_18 C 0.1774(4) 0.6955(3) 0.0783(3) 0.048(4) Uani 1 1 d DG . . . .
H7_18 H 0.158233 0.672554 0.074083 0.058 Uiso 1 1 calc R U . . .
C8_18 C 0.1980(4) 0.7303(3) 0.0441(3) 0.056(5) Uani 1 1 d DG . . . .
H8_18 H 0.192878 0.731165 0.016400 0.067 Uiso 1 1 calc R U . . .
C8A_18 C 0.2269(3) 0.7648(3) 0.0497(2) 0.052(4) Uani 1 1 d DG . . . .
C1_19 C 0.0583(5) 0.5926(3) 0.2958(2) 0.063(5) Uani 1 1 d DG . . . .
C2_19 C 0.0851(5) 0.6302(3) 0.2701(3) 0.062(5) Uani 1 1 d DG . . . .
H2_19 H 0.086295 0.657122 0.282453 0.075 Uiso 1 1 calc R U . . .
C3_19 C 0.1110(4) 0.6288(3) 0.2254(3) 0.058(4) Uani 1 1 d DG . . . .
N4_19 N 0.1096(4) 0.5899(3) 0.2073(2) 0.053(4) Uani 1 1 d DG . . . .
C4A_19 C 0.0826(3) 0.5504(3) 0.23306(18) 0.049(4) Uani 1 1 d DG . . . .
C5_19 C 0.0808(4) 0.5095(3) 0.2153(2) 0.046(4) Uani 1 1 d DG . . . .
C6_19 C 0.0540(4) 0.4719(3) 0.2409(3) 0.049(4) Uani 1 1 d DG . . . .
C7_19 C 0.0282(5) 0.4733(3) 0.2856(3) 0.064(5) Uani 1 1 d DG . . . .
H7_19 H 0.009776 0.447196 0.303216 0.077 Uiso 1 1 calc R U . . .
C8_19 C 0.0296(5) 0.5123(3) 0.3037(2) 0.069(6) Uani 1 1 d DG . . . .
H8_19 H 0.012239 0.512732 0.333758 0.083 Uiso 1 1 calc R U . . .
C8A_19 C 0.0566(3) 0.5517(3) 0.27799(18) 0.062(5) Uani 1 1 d DG . . . .
C1_20 C 0.0035(4) 0.3124(4) 0.1690(3) 0.065(5) Uani 1 1 d DG . . . .
C2_20 C -0.0063(4) 0.3374(4) 0.2027(3) 0.072(6) Uani 1 1 d DG . . . .
H2_20 H -0.035608 0.330911 0.228669 0.086 Uiso 1 1 calc R U . . .
C3_20 C 0.0271(4) 0.3729(4) 0.1989(3) 0.055(4) Uani 1 1 d DG . . . .
N4_20 N 0.0697(4) 0.3825(3) 0.1615(3) 0.059(4) Uani 1 1 d DG . . . .
C4A_20 C 0.0810(3) 0.3570(3) 0.1263(2) 0.057(4) Uani 1 1 d DG . . . .
C5_20 C 0.1249(4) 0.3660(4) 0.0874(3) 0.060(4) Uani 1 1 d DG . . . .
C6_20 C 0.1347(5) 0.3409(5) 0.0537(3) 0.078(6) Uani 1 1 d DG . . . .
C7_20 C 0.1012(5) 0.3054(4) 0.0575(3) 0.080(6) Uani 1 1 d DG . . . .
H7_20 H 0.108224 0.288190 0.034104 0.097 Uiso 1 1 calc R U . . .
C8_20 C 0.0587(5) 0.2958(4) 0.0949(3) 0.077(6) Uani 1 1 d DG . . . .
H8_20 H 0.036677 0.271838 0.097167 0.093 Uiso 1 1 calc R U . . .
C8A_20 C 0.0474(3) 0.3213(3) 0.1301(3) 0.065(5) Uani 1 1 d DG . . . .
C1_21 C 0.2893(5) 0.3975(5) -0.1249(3) 0.096(6) Uani 1 1 d DG . . . .
C2_21 C 0.2505(5) 0.3693(4) -0.0981(4) 0.093(6) Uani 1 1 d DG . . . .
H2_21 H 0.235225 0.349525 -0.109956 0.112 Uiso 1 1 calc R U . . .
C3_21 C 0.2331(5) 0.3696(4) -0.0529(4) 0.081(5) Uani 1 1 d DG . . . .
N4_21 N 0.2550(4) 0.3981(4) -0.0353(3) 0.080(4) Uani 1 1 d DG . . . .
C4A_21 C 0.2955(4) 0.4273(3) -0.0621(2) 0.078(5) Uani 1 1 d DG . . . .
C5_21 C 0.3191(5) 0.4568(4) -0.0449(3) 0.080(5) Uani 1 1 d DG . . . .
C6_21 C 0.3579(5) 0.4851(4) -0.0717(4) 0.089(6) Uani 1 1 d DG . . . .
C7_21 C 0.3753(5) 0.4848(5) -0.1169(4) 0.109(7) Uani 1 1 d DG . . . .
H7_21 H 0.402231 0.504313 -0.135242 0.131 Uiso 1 1 calc R U . . .
C8_21 C 0.3534(5) 0.4563(5) -0.1344(3) 0.115(7) Uani 1 1 d DG . . . .
H8_21 H 0.365460 0.456213 -0.164780 0.138 Uiso 1 1 calc R U . . .
C8A_21 C 0.3129(4) 0.4270(4) -0.1076(2) 0.099(6) Uani 1 1 d DG . . . .
C1_22 C 0.5010(5) 0.5905(5) -0.0131(4) 0.112(7) Uani 1 1 d DG . . . .
C2_22 C 0.4814(6) 0.5828(5) -0.0455(3) 0.106(7) Uani 1 1 d DG . . . .
H2_22 H 0.497054 0.596427 -0.074685 0.127 Uiso 1 1 calc R U . . .
C3_22 C 0.4379(5) 0.5544(5) -0.0354(3) 0.106(7) Uani 1 1 d DG . . . .
N4_22 N 0.4151(5) 0.5344(4) 0.0068(3) 0.083(5) Uani 1 1 d DG . . . .
C4A_22 C 0.4347(3) 0.5415(3) 0.0409(3) 0.081(6) Uani 1 1 d DG . . . .
C5_22 C 0.4121(4) 0.5210(4) 0.0848(3) 0.076(5) Uani 1 1 d DG . . . .
C6_22 C 0.4317(5) 0.5288(5) 0.1172(3) 0.069(5) Uani 1 1 d DG . . . .
C7_22 C 0.4752(5) 0.5572(5) 0.1071(4) 0.089(6) Uani 1 1 d DG . . . .
H7_22 H 0.488621 0.562404 0.129575 0.107 Uiso 1 1 calc R U . . .
C8_22 C 0.4981(5) 0.5772(5) 0.0649(4) 0.106(7) Uani 1 1 d DG . . . .
H8_22 H 0.527363 0.595982 0.058472 0.127 Uiso 1 1 calc R U . . .
C8A_22 C 0.4784(4) 0.5701(3) 0.0308(3) 0.094(6) Uani 1 1 d DG . . . .
C1_23 C 0.3463(6) 0.3992(3) 0.2877(3) 0.080(6) Uani 1 1 d DG . . . .
C2_23 C 0.3620(5) 0.4091(4) 0.2433(3) 0.072(5) Uani 1 1 d DG . . . .
H2_23 H 0.363580 0.384577 0.227056 0.086 Uiso 1 1 calc R U . . .
C3_23 C 0.3757(5) 0.4556(4) 0.2215(2) 0.067(5) Uani 1 1 d DG . . . .
N4_23 N 0.3734(4) 0.4913(3) 0.2446(2) 0.059(4) Uani 1 1 d DG . . . .
C4A_23 C 0.3570(3) 0.4824(3) 0.2906(2) 0.065(5) Uani 1 1 d DG . . . .
C5_23 C 0.3540(5) 0.5187(3) 0.3153(3) 0.067(5) Uani 1 1 d DG . . . .
C6_23 C 0.3383(6) 0.5088(4) 0.3598(3) 0.080(6) Uani 1 1 d DG . . . .
C7_23 C 0.3246(6) 0.4623(5) 0.3816(2) 0.080(6) Uani 1 1 d DG . . . .
H7_23 H 0.313768 0.455768 0.412374 0.096 Uiso 1 1 calc R U . . .
C8_23 C 0.3269(6) 0.4266(4) 0.3584(3) 0.090(7) Uani 1 1 d DG . . . .
H8_23 H 0.317389 0.395592 0.373354 0.108 Uiso 1 1 calc R U . . .
C8A_23 C 0.3433(4) 0.4356(3) 0.3125(3) 0.083(6) Uani 1 1 d DG . . . .
C1_24 C 0.3960(6) 0.6024(5) 0.4865(3) 0.109(8) Uani 1 1 d DG . . . .
C2_24 C 0.3691(6) 0.5707(5) 0.4772(4) 0.104(8) Uani 1 1 d DG . . . .
H2_24 H 0.353002 0.546412 0.499582 0.125 Uiso 1 1 calc R U . . .
C3_24 C 0.3654(5) 0.5742(4) 0.4344(4) 0.096(7) Uani 1 1 d DG . . . .
N4_24 N 0.3886(5) 0.6093(4) 0.4018(3) 0.074(4) Uani 1 1 d DG . . . .
C4A_24 C 0.4162(4) 0.6427(3) 0.4105(3) 0.080(5) Uani 1 1 d DG . . . .
C5_24 C 0.4403(5) 0.6796(4) 0.3775(3) 0.086(6) Uani 1 1 d DG . . . .
C6_24 C 0.4672(6) 0.7113(4) 0.3868(4) 0.080(6) Uani 1 1 d DG . . . .
C7_24 C 0.4708(6) 0.7078(5) 0.4297(5) 0.110(8) Uani 1 1 d DG . . . .
H7_24 H 0.489390 0.729893 0.435937 0.132 Uiso 1 1 calc R U . . .
C8_24 C 0.4477(6) 0.6727(5) 0.4622(4) 0.101(7) Uani 1 1 d DG . . . .
H8_24 H 0.450186 0.670838 0.490867 0.121 Uiso 1 1 calc R U . . .
C8A_24 C 0.4200(4) 0.6393(4) 0.4535(3) 0.086(6) Uani 1 1 d DG . . . .
C1_25 C -0.0622(10) 1.1266(9) 0.2797(5) 0.138(11) Uani 1 1 d DG . . . .
H1_25 H -0.072725 1.122580 0.310436 0.166 Uiso 1 1 calc R U . . .
C2_25 C -0.0058(8) 1.1279(9) 0.2566(7) 0.146(12) Uani 1 1 d DG . . . .
H2_25 H 0.022795 1.124995 0.271454 0.175 Uiso 1 1 calc R U . . .
C3_25 C 0.0095(7) 1.1335(9) 0.2126(7) 0.156(13) Uani 1 1 d DG . . . .
H3_25 H 0.048712 1.134140 0.196819 0.187 Uiso 1 1 calc R U . . .
C4_25 C -0.0316(9) 1.1381(7) 0.1912(5) 0.122(9) Uani 1 1 d DG . . . .
H4_25 H -0.020895 1.142122 0.160450 0.146 Uiso 1 1 calc R U . . .
C5_25 C -0.0880(8) 1.1369(7) 0.2137(7) 0.108(8) Uani 1 1 d DG . . . .
C6_25 C -0.1035(7) 1.1310(9) 0.2579(6) 0.144(11) Uani 1 1 d DG . . . .
H6_25 H -0.142699 1.130048 0.273638 0.173 Uiso 1 1 calc R U . . .
C1_26 C 0.2208(10) 0.4023(7) 0.1597(8) 0.169(14) Uani 1 1 d DG . . . .
H1_26 H 0.193866 0.429459 0.149233 0.203 Uiso 1 1 calc R U . . .
C2_26 C 0.2792(11) 0.4022(8) 0.1462(7) 0.143(10) Uani 1 1 d DG . . . .
H2_26 H 0.292791 0.429317 0.126072 0.171 Uiso 1 1 calc R U . . .
C3_26 C 0.3180(7) 0.3635(10) 0.1612(7) 0.147(11) Uani 1 1 d DG . . . .
H3_26 H 0.358392 0.363698 0.151814 0.177 Uiso 1 1 calc R U . . .
C4_26 C 0.2987(9) 0.3243(8) 0.1899(7) 0.152(12) Uani 1 1 d DG . . . .
H4_26 H 0.325806 0.297217 0.200255 0.183 Uiso 1 1 calc R U . . .
C5_26 C 0.2406(10) 0.3238(7) 0.2037(6) 0.119(8) Uani 1 1 d DG . . . .
C6_26 C 0.2015(7) 0.3627(9) 0.1888(7) 0.130(9) Uani 1 1 d DG . . . .
H6_26 H 0.161052 0.362521 0.198480 0.156 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F001 C5_5 1.291(11) . ?
F002 C5_18 1.298(11) . ?
F003 C5_8 1.324(11) . ?
F004 C5_16 1.306(12) . ?
F005 C5_9 1.291(12) . ?
F006 C5_19 1.300(11) . ?
F007 C5_7 1.329(10) . ?
F008 C5_2 1.321(12) . ?
F009 C5_4 1.323(12) . ?
F010 C5_6 1.317(11) . ?
F011 C5_14 1.301(12) . ?
F012 C5_23 1.309(13) . ?
F013 C5_11 1.320(14) . ?
F014 C5_20 1.290(13) . ?
F015 C5_17 1.329(11) . ?
F016 C5_24 1.288(14) . ?
F017 C5_10 1.299(11) . ?
O018 C297 1.40(2) . ?
O018 C1_17 1.341(14) . ?
O019 C345 1.45(2) . ?
O019 C1_3 1.354(13) . ?
F020 C5_15 1.327(12) . ?
F021 C5_21 1.283(13) . ?
F022 C5_22 1.325(14) . ?
N023 H023 0.8800 . ?
N023 C103 1.36(2) . ?
N023 C6_18 1.347(16) . ?
F025 C5_13 1.309(13) . ?
Cl02 C5_26 1.73(2) . ?
O027 C323 1.42(2) . ?
O027 C1_16 1.346(14) . ?
O028 C158 1.41(2) . ?
O028 C1_6 1.373(14) . ?
F029 C5_3 1.321(13) . ?
O030 C201 1.45(2) . ?
O030 C1_9 1.357(15) . ?
O031 C103 1.24(2) . ?
O033 C124 1.178(19) . ?
O036 C276 1.17(2) . ?
O037 C371 1.24(2) . ?
N038 H038 0.8800 . ?
N038 C161 1.37(2) . ?
N038 C6_16 1.381(16) . ?
O039 C355 1.22(2) . ?
N040 H040 0.8800 . ?
N040 C124 1.37(2) . ?
N040 C6_9 1.373(15) . ?
O041 C247 1.20(2) . ?
N042 H042 0.8800 . ?
N042 C249 1.40(2) . ?
N042 C6_7 1.338(16) . ?
F043 C5_1 1.330(14) . ?
O044 C056 1.23(2) . ?
N045 H045 0.8800 . ?
N045 C371 1.34(2) . ?
N045 C6_19 1.361(16) . ?
O048 C4 1.19(3) . ?
O049 C249 1.25(2) . ?
O052 C227 1.16(2) . ?
O053 C321 1.20(2) . ?
F054 C5_12 1.312(14) . ?
N055 H055 0.8800 . ?
N055 C281 1.38(3) . ?
N055 C6_3 1.396(16) . ?
C056 N088 1.33(2) . ?
C056 C3_5 1.37(2) . ?
O058 C291 1.34(3) . ?
O058 C1_2 1.381(15) . ?
O061 C328 1.41(2) . ?
O061 C1_18 1.372(13) . ?
O064 C367 1.48(3) . ?
O064 C1_4 1.344(16) . ?
O066 C208 1.23(2) . ?
O067 C304 1.40(2) . ?
O067 C1_8 1.356(14) . ?
O068 C311 1.46(2) . ?
O068 C1_19 1.354(14) . ?
O070 C322 1.14(2) . ?
N078 H078 0.8800 . ?
N078 C247 1.36(2) . ?
N078 C6_5 1.408(17) . ?
N079 H079 0.8800 . ?
N079 C321 1.36(2) . ?
N079 C6_2 1.399(17) . ?
N084 H084 0.8800 . ?
N084 C191 1.35(2) . ?
N084 C6_17 1.375(15) . ?
N087 H087 0.8800 . ?
N087 C322 1.39(3) . ?
N087 C6_22 1.396(19) . ?
N088 H088 0.8800 . ?
N088 C6_6 1.406(15) . ?
O089 C370 1.44(3) . ?
O089 C1_5 1.375(14) . ?
O090 C3 1.21(2) . ?
O091 C281 1.25(2) . ?
O092 C191 1.19(2) . ?
N093 H093 0.8800 . ?
N093 C227 1.41(2) . ?
N093 C6_14 1.346(18) . ?
N094 H094 0.8800 . ?
N094 C276 1.42(2) . ?
N094 C6_4 1.405(14) . ?
O101 C220 1.42(2) . ?
O101 C1_7 1.358(13) . ?
C103 C3_19 1.46(2) . ?
O107 C161 1.20(2) . ?
O108 C204 1.43(3) . ?
O108 C1_1 1.352(14) . ?
O120 C299 1.46(3) . ?
O120 C1_15 1.350(15) . ?
O122 C380 1.49(3) . ?
O122 C1_20 1.353(15) . ?
C124 C3_8 1.45(2) . ?
N126 H126 0.8800 . ?
N126 C3 1.32(2) . ?
N126 C6_11 1.391(19) . ?
O128 C388 1.46(3) . ?
O128 C1_12 1.328(18) . ?
N135 H135 0.8800 . ?
N135 C355 1.34(3) . ?
N135 C6_10 1.356(16) . ?
N H 0.8800 . ?
N C259 1.32(2) . ?
N C6_8 1.421(15) . ?
O139 C253 1.42(3) . ?
O139 C1_10 1.359(16) . ?
C146 N292 1.35(3) . ?
C146 O330 1.19(3) . ?
C146 C3_12 1.44(3) . ?
N150 H150 0.8800 . ?
N150 C7 1.33(3) . ?
N150 C6_24 1.36(2) . ?
C158 H15A 0.9900 . ?
C158 H15B 0.9900 . ?
C158 C195 1.46(3) . ?
C161 C3_17 1.45(2) . ?
O164 C259 1.21(2) . ?
O170 C385 1.17(3) . ?
N176 H176 0.8800 . ?
N176 C283 1.41(3) . ?
N176 C6_12 1.42(2) . ?
C191 C3_18 1.43(2) . ?
N192 H192 0.8800 . ?
N192 C78 1.38(3) . ?
N192 C6_23 1.394(18) . ?
C195 H195 1.0000 . ?
C195 C331 1.56(3) . ?
C195 C397 1.46(3) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C201 C223 1.48(3) . ?
C204 H20C 0.9900 . ?
C204 H20D 0.9900 . ?
C204 C324 1.50(3) . ?
C205 H205 1.0000 . ?
C205 C220 1.50(3) . ?
C205 C382 1.54(4) . ?
C205 C411 1.49(3) . ?
C208 N213 1.36(2) . ?
C208 C3_16 1.40(2) . ?
O209 C283 1.20(3) . ?
O211 C2 1.42(3) . ?
O211 C1_13 1.296(18) . ?
N213 H213 0.8800 . ?
N213 C6_15 1.392(17) . ?
O216 C7 1.20(3) . ?
Cl21 C5_25 1.730(19) . ?
N218 H218 0.8800 . ?
N218 C385 1.33(3) . ?
N218 C6_21 1.46(2) . ?
C220 H22A 0.9900 . ?
C220 H22B 0.9900 . ?
C223 H223 1.0000 . ?
C223 C398 1.56(3) . ?
C223 C406 1.49(3) . ?
C227 C3_15 1.42(2) . ?
N231 H231 0.8800 . ?
N231 C4 1.38(3) . ?
N231 C6_13 1.418(18) . ?
C247 C3_4 1.41(2) . ?
C249 C3_6 1.41(2) . ?
C253 H25A 0.9900 . ?
C253 H25B 0.9900 . ?
C253 C408 1.50(4) . ?
C259 C3_7 1.45(2) . ?
O269 C387 1.46(3) . ?
O269 C1_23 1.363(18) . ?
O275 C349 1.15(3) . ?
C276 C3_3 1.43(2) . ?
C277 H277 1.0000 . ?
C277 C297 1.50(3) . ?
C277 C419 1.48(3) . ?
C277 C431 1.42(4) . ?
N278 H278 0.8800 . ?
N278 C349 1.36(3) . ?
N278 C6_20 1.37(2) . ?
O279 C366 1.46(3) . ?
O279 C1_14 1.337(17) . ?
C281 C3_2 1.41(2) . ?
O282 C78 1.20(3) . ?
C283 C3_11 1.36(3) . ?
C285 H285 1.0000 . ?
C285 C291 1.47(3) . ?
C285 C363 1.53(4) . ?
C285 C404 1.62(4) . ?
C291 H29A 0.9900 . ?
C291 H29B 0.9900 . ?
N292 H292 0.8800 . ?
N292 C6_1 1.413(19) . ?
C297 H29C 0.9900 . ?
C297 H29D 0.9900 . ?
C299 H29E 0.9900 . ?
C299 H29F 0.9900 . ?
C299 C415 1.542(19) . ?
O302 C430 1.57(4) . ?
O302 C1_24 1.37(2) . ?
C304 H30A 0.9900 . ?
C304 H30B 0.9900 . ?
C304 C394 1.43(3) . ?
C311 H31A 0.9900 . ?
C311 H31B 0.9900 . ?
C311 C357 1.60(3) . ?
C321 C3_1 1.44(2) . ?
C322 C3_23 1.42(2) . ?
C323 H32A 0.9900 . ?
C323 H32B 0.9900 . ?
C323 C369 1.52(3) . ?
C324 H324 1.0000 . ?
C324 C437 1.53(4) . ?
C324 C445 1.39(4) . ?
O325 C396 1.547(19) . ?
O325 C1_11 1.388(18) . ?
C326 H326 1.0000 . ?
C326 C345 1.54(3) . ?
C326 C412 1.54(3) . ?
C326 C425 1.51(3) . ?
C328 H32C 0.9900 . ?
C328 H32D 0.9900 . ?
C328 C429 1.55(3) . ?
C331 H33A 0.9800 . ?
C331 H33B 0.9800 . ?
C331 H33C 0.9800 . ?
C345 H34A 0.9900 . ?
C345 H34B 0.9900 . ?
C349 C3_21 1.44(3) . ?
C355 C3_9 1.44(2) . ?
C357 H357 1.0000 . ?
C357 C17 1.59(4) . ?
C357 C46 1.512(19) . ?
C363 H36A 0.9800 . ?
C363 H36B 0.9800 . ?
C363 H36C 0.9800 . ?
C366 H36F 0.9900 . ?
C366 H36G 0.9900 . ?
C366 C107 1.61(5) . ?
C367 H36D 0.9900 . ?
C367 H36E 0.9900 . ?
C367 C436 1.44(4) . ?
C369 H369 1.0000 . ?
C369 C383 1.46(3) . ?
C369 C418 1.47(3) . ?
C370 H37A 0.9900 . ?
C370 H37B 0.9900 . ?
C370 C30 1.578(18) . ?
C371 C3_20 1.41(2) . ?
C380 H38I 0.9900 . ?
C380 H38J 0.9900 . ?
C380 C403 1.40(4) . ?
C382 H38A 0.9800 . ?
C382 H38B 0.9800 . ?
C382 H38C 0.9800 . ?
C383 H38K 0.9800 . ?
C383 H38L 0.9800 . ?
C383 H38M 0.9800 . ?
C384 H38D 0.9800 . ?
C384 H38E 0.9800 . ?
C384 H38F 0.9800 . ?
C384 C118 1.31(4) . ?
C385 C3_22 1.46(3) . ?
C387 H38N 0.9900 . ?
C387 H38O 0.9900 . ?
C387 C442 1.44(4) . ?
C388 H38G 0.9900 . ?
C388 H38H 0.9900 . ?
C388 C118 1.55(4) . ?
O389 C10 1.45(3) . ?
O389 C1_22 1.34(2) . ?
C390 H39I 0.9800 . ?
C390 H39J 0.9800 . ?
C390 H39K 0.9800 . ?
C390 C403 1.57(4) . ?
C392 H39L 0.9800 . ?
C392 H39M 0.9800 . ?
C392 H39N 0.9800 . ?
C392 C415 1.54(2) . ?
C394 H394 1.0000 . ?
C394 C424 1.50(2) . ?
C394 C49 1.46(4) . ?
C396 H39A 0.9900 . ?
C396 H39B 0.9900 . ?
C396 C44 1.610(18) . ?
C397 H39C 0.9800 . ?
C397 H39D 0.9800 . ?
C397 H39E 0.9800 . ?
C398 H39F 0.9800 . ?
C398 H39G 0.9800 . ?
C398 H39H 0.9800 . ?
C402 H40A 0.9800 . ?
C402 H40B 0.9800 . ?
C402 H40C 0.9800 . ?
C402 C436 1.55(4) . ?
C403 H403 1.0000 . ?
C403 C9 1.51(3) . ?
C404 H40D 0.9800 . ?
C404 H40E 0.9800 . ?
C404 H40F 0.9800 . ?
C406 H40G 0.9800 . ?
C406 H40H 0.9800 . ?
C406 H40I 0.9800 . ?
C408 H408 1.0000 . ?
C408 C446 1.31(6) . ?
C408 C22 1.540(2) . ?
C411 H41A 0.9800 . ?
C411 H41B 0.9800 . ?
C411 H41C 0.9800 . ?
C412 H41D 0.9800 . ?
C412 H41E 0.9800 . ?
C412 H41F 0.9800 . ?
C415 H415 1.0000 . ?
C415 C448 1.54(2) . ?
C418 H41J 0.9800 . ?
C418 H41K 0.9800 . ?
C418 H41L 0.9800 . ?
C419 H41M 0.9800 . ?
C419 H41N 0.9800 . ?
C419 H41O 0.9800 . ?
C421 H42G 0.9800 . ?
C421 H42H 0.9800 . ?
C421 H42I 0.9800 . ?
C421 C429 1.43(4) . ?
C424 H42A 0.9800 . ?
C424 H42B 0.9800 . ?
C424 H42C 0.9800 . ?
C425 H42D 0.9800 . ?
C425 H42E 0.9800 . ?
C425 H42F 0.9800 . ?
C429 H429 1.0000 . ?
C429 C433 1.51(4) . ?
C430 H43D 0.9900 . ?
C430 H43E 0.9900 . ?
C430 C31 1.60(7) . ?
C431 H43F 0.9800 . ?
C431 H43G 0.9800 . ?
C431 H43H 0.9800 . ?
C433 H43I 0.9800 . ?
C433 H43J 0.9800 . ?
C433 H43K 0.9800 . ?
C436 H436 1.0000 . ?
C436 C27 1.51(4) . ?
C437 H43A 0.9800 . ?
C437 H43B 0.9800 . ?
C437 H43C 0.9800 . ?
C442 C39 1.44(4) . ?
C442 C34 1.540(2) . ?
C445 H44A 0.9800 . ?
C445 H44B 0.9800 . ?
C445 H44C 0.9800 . ?
C446 H44D 0.9803 . ?
C446 H44E 0.9803 . ?
C446 H44F 0.9803 . ?
C448 H44G 0.9800 . ?
C448 H44H 0.9800 . ?
C448 H44I 0.9800 . ?
C3 C3_10 1.44(2) . ?
C4 C3_14 1.44(3) . ?
C78 C3_24 1.43(3) . ?
C7 C3_13 1.46(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C64 1.568(19) . ?
C30 C157 1.563(19) . ?
C39 H39O 0.9800 . ?
C39 H39P 0.9800 . ?
C39 H39Q 0.9800 . ?
C41 H41G 1.0019 . ?
C41 H41H 1.0020 . ?
C41 H41I 1.0028 . ?
C41 C44 1.582(19) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C64 H64A 1.0018 . ?
C64 H64B 1.0021 . ?
C64 H64C 1.0020 . ?
C100 H10A 0.9806 . ?
C100 H10B 0.9806 . ?
C100 H10C 0.9806 . ?
C100 C44 1.595(18) . ?
C107 H107 1.0000 . ?
C107 C123 1.540(2) . ?
C107 C51 1.41(6) . ?
C118 H118 1.0000 . ?
C118 C50 1.54(5) . ?
C123 H12A 1.0030 . ?
C123 H12B 1.0031 . ?
C123 H12C 1.0036 . ?
C157 H15C 0.9818 . ?
C157 H15D 0.9818 . ?
C157 H15E 0.9818 . ?
O2 C32 1.40(4) . ?
O2 C1_21 1.361(17) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C24 1.53(2) . ?
C1 H1 1.0000 . ?
C1 C10 1.540(2) . ?
C1 C37 1.540(2) . ?
C1 C43 1.42(4) . ?
C10 H10D 0.9900 . ?
C10 H10E 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C32 H32E 0.9900 . ?
C32 H32F 0.9900 . ?
C32 C23 1.46(4) . ?
C23 H23 1.0000 . ?
C23 C33 1.56(2) . ?
C23 C42 1.53(2) . ?
C24 H24 1.0000 . ?
C24 C54 1.539(15) . ?
C24 C73 1.53(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C34 H34C 0.9800 . ?
C34 H34D 0.9800 . ?
C34 H34E 0.9800 . ?
C37 H37C 0.9800 . ?
C37 H37D 0.9800 . ?
C37 H37E 0.9800 . ?
C31 H31 1.0000 . ?
C31 C48 1.50(7) . ?
C31 C47 1.48(6) . ?
C22 H22C 0.9800 . ?
C22 H22D 0.9800 . ?
C22 H22E 0.9800 . ?
C33 H33D 1.0234 . ?
C33 H33E 1.0224 . ?
C33 H33F 1.0238 . ?
C42 H42J 0.9819 . ?
C42 H42K 0.9818 . ?
C42 H42L 0.9819 . ?
C44 H44 1.0000 . ?
C43 H43L 0.9800 . ?
C43 H43M 0.9800 . ?
C43 H43N 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C47 H47A 1.0218 . ?
C47 H47B 1.0197 . ?
C47 H47C 1.0212 . ?
C54 H54A 1.0128 . ?
C54 H54B 1.0109 . ?
C54 H54C 1.0091 . ?
C51 H51A 0.9801 . ?
C51 H51B 0.9801 . ?
C51 H51C 0.9801 . ?
C73 H73A 1.0183 . ?
C73 H73B 1.0189 . ?
C73 H73C 1.0184 . ?
C1_1 C2_1 1.3747 . ?
C1_1 C8A_1 1.4213 . ?
C2_1 H2_1 0.9500 . ?
C2_1 C3_1 1.4172 . ?
C3_1 N4_1 1.3760 . ?
N4_1 C4A_1 1.4181 . ?
C4A_1 C5_1 1.4219 . ?
C4A_1 C8A_1 1.4253 . ?
C5_1 C6_1 1.3751 . ?
C6_1 C7_1 1.4177 . ?
C7_1 H7_1 0.9500 . ?
C7_1 C8_1 1.3764 . ?
C8_1 H8_1 0.9500 . ?
C8_1 C8A_1 1.4177 . ?
C1_2 C2_2 1.3740 . ?
C1_2 C8A_2 1.4233 . ?
C2_2 H2_2 0.9500 . ?
C2_2 C3_2 1.4176 . ?
C3_2 N4_2 1.3758 . ?
N4_2 C4A_2 1.4186 . ?
C4A_2 C5_2 1.4226 . ?
C4A_2 C8A_2 1.4238 . ?
C5_2 C6_2 1.3745 . ?
C6_2 C7_2 1.4181 . ?
C7_2 H7_2 0.9500 . ?
C7_2 C8_2 1.3759 . ?
C8_2 H8_2 0.9500 . ?
C8_2 C8A_2 1.4186 . ?
C1_3 C2_3 1.3753 . ?
C1_3 C8A_3 1.4218 . ?
C2_3 H2_3 0.9500 . ?
C2_3 C3_3 1.4171 . ?
C3_3 N4_3 1.3751 . ?
N4_3 C4A_3 1.4201 . ?
C4A_3 C5_3 1.4225 . ?
C4A_3 C8A_3 1.4234 . ?
C5_3 C6_3 1.3745 . ?
C6_3 C7_3 1.4179 . ?
C7_3 H7_3 0.9500 . ?
C7_3 C8_3 1.3764 . ?
C8_3 H8_3 0.9500 . ?
C8_3 C8A_3 1.4185 . ?
C1_4 C2_4 1.3743 . ?
C1_4 C8A_4 1.4222 . ?
C2_4 H2_4 0.9500 . ?
C2_4 C3_4 1.4183 . ?
C3_4 N4_4 1.3752 . ?
N4_4 C4A_4 1.4198 . ?
C4A_4 C5_4 1.4216 . ?
C4A_4 C8A_4 1.4238 . ?
C5_4 C6_4 1.3747 . ?
C6_4 C7_4 1.4173 . ?
C7_4 H7_4 0.9500 . ?
C7_4 C8_4 1.3763 . ?
C8_4 H8_4 0.9500 . ?
C8_4 C8A_4 1.4182 . ?
C1_5 C2_5 1.3753 . ?
C1_5 C8A_5 1.4214 . ?
C2_5 H2_5 0.9500 . ?
C2_5 C3_5 1.4172 . ?
C3_5 N4_5 1.3761 . ?
N4_5 C4A_5 1.4191 . ?
C4A_5 C5_5 1.4221 . ?
C4A_5 C8A_5 1.4237 . ?
C5_5 C6_5 1.3743 . ?
C6_5 C7_5 1.4177 . ?
C7_5 H7_5 0.9500 . ?
C7_5 C8_5 1.3759 . ?
C8_5 H8_5 0.9500 . ?
C8_5 C8A_5 1.4187 . ?
C1_6 C2_6 1.3737 . ?
C1_6 C8A_6 1.4235 . ?
C2_6 H2_6 0.9500 . ?
C2_6 C3_6 1.4182 . ?
C3_6 N4_6 1.3768 . ?
N4_6 C4A_6 1.4187 . ?
C4A_6 C5_6 1.4208 . ?
C4A_6 C8A_6 1.4243 . ?
C5_6 C6_6 1.3742 . ?
C6_6 C7_6 1.4184 . ?
C7_6 H7_6 0.9500 . ?
C7_6 C8_6 1.3756 . ?
C8_6 H8_6 0.9500 . ?
C8_6 C8A_6 1.4187 . ?
C1_7 C2_7 1.3754 . ?
C1_7 C8A_7 1.4220 . ?
C2_7 H2_7 0.9500 . ?
C2_7 C3_7 1.4176 . ?
C3_7 N4_7 1.3762 . ?
N4_7 C4A_7 1.4187 . ?
C4A_7 C5_7 1.4213 . ?
C4A_7 C8A_7 1.4238 . ?
C5_7 C6_7 1.3749 . ?
C6_7 C7_7 1.4180 . ?
C7_7 H7_7 0.9500 . ?
C7_7 C8_7 1.3762 . ?
C8_7 H8_7 0.9500 . ?
C8_7 C8A_7 1.4184 . ?
C1_8 C2_8 1.3739 . ?
C1_8 C8A_8 1.4211 . ?
C2_8 H2_8 0.9500 . ?
C2_8 C3_8 1.4178 . ?
C3_8 N4_8 1.3762 . ?
N4_8 C4A_8 1.4183 . ?
C4A_8 C5_8 1.4217 . ?
C4A_8 C8A_8 1.4244 . ?
C5_8 C6_8 1.3751 . ?
C6_8 C7_8 1.4172 . ?
C7_8 H7_8 0.9500 . ?
C7_8 C8_8 1.3767 . ?
C8_8 H8_8 0.9500 . ?
C8_8 C8A_8 1.4189 . ?
C1_9 C2_9 1.3754 . ?
C1_9 C8A_9 1.4220 . ?
C2_9 H2_9 0.9500 . ?
C2_9 C3_9 1.4173 . ?
C3_9 N4_9 1.3762 . ?
N4_9 C4A_9 1.4193 . ?
C4A_9 C5_9 1.4225 . ?
C4A_9 C8A_9 1.4243 . ?
C5_9 C6_9 1.3753 . ?
C6_9 C7_9 1.4177 . ?
C7_9 H7_9 0.9500 . ?
C7_9 C8_9 1.3754 . ?
C8_9 H8_9 0.9500 . ?
C8_9 C8A_9 1.4190 . ?
C1_10 C2_10 1.3747 . ?
C1_10 C8A_10 1.4215 . ?
C2_10 H2_10 0.9500 . ?
C2_10 C3_10 1.4174 . ?
C3_10 N4_10 1.3760 . ?
N4_10 C4A_10 1.4193 . ?
C4A_10 C5_10 1.4216 . ?
C4A_10 C8A_10 1.4238 . ?
C5_10 C6_10 1.3747 . ?
C6_10 C7_10 1.4170 . ?
C7_10 H7_10 0.9500 . ?
C7_10 C8_10 1.3761 . ?
C8_10 H8_10 0.9500 . ?
C8_10 C8A_10 1.4190 . ?
C1_11 C2_11 1.3745 . ?
C1_11 C8A_11 1.4221 . ?
C2_11 H2_11 0.9500 . ?
C2_11 C3_11 1.4174 . ?
C3_11 N4_11 1.3754 . ?
N4_11 C4A_11 1.4197 . ?
C4A_11 C5_11 1.4215 . ?
C4A_11 C8A_11 1.4236 . ?
C5_11 C6_11 1.3746 . ?
C6_11 C7_11 1.4167 . ?
C7_11 H7_11 0.9500 . ?
C7_11 C8_11 1.3762 . ?
C8_11 H8_11 0.9500 . ?
C8_11 C8A_11 1.4198 . ?
C1_12 C2_12 1.3751 . ?
C1_12 C8A_12 1.4218 . ?
C2_12 H2_12 0.9500 . ?
C2_12 C3_12 1.4178 . ?
C3_12 N4_12 1.3759 . ?
N4_12 C4A_12 1.4194 . ?
C4A_12 C5_12 1.4218 . ?
C4A_12 C8A_12 1.4239 . ?
C5_12 C6_12 1.3745 . ?
C6_12 C7_12 1.4182 . ?
C7_12 H7_12 0.9500 . ?
C7_12 C8_12 1.3766 . ?
C8_12 H8_12 0.9500 . ?
C8_12 C8A_12 1.4187 . ?
C1_13 C2_13 1.3747 . ?
C1_13 C8A_13 1.4225 . ?
C2_13 H2_13 0.9500 . ?
C2_13 C3_13 1.4174 . ?
C3_13 N4_13 1.3767 . ?
N4_13 C4A_13 1.4190 . ?
C4A_13 C5_13 1.4221 . ?
C4A_13 C8A_13 1.4237 . ?
C5_13 C6_13 1.3746 . ?
C6_13 C7_13 1.4178 . ?
C7_13 H7_13 0.9500 . ?
C7_13 C8_13 1.3758 . ?
C8_13 H8_13 0.9500 . ?
C8_13 C8A_13 1.4192 . ?
C1_14 C2_14 1.3747 . ?
C1_14 C8A_14 1.4221 . ?
C2_14 H2_14 0.9500 . ?
C2_14 C3_14 1.4176 . ?
C3_14 N4_14 1.3758 . ?
N4_14 C4A_14 1.4183 . ?
C4A_14 C5_14 1.4225 . ?
C4A_14 C8A_14 1.4240 . ?
C5_14 C6_14 1.3752 . ?
C6_14 C7_14 1.4177 . ?
C7_14 H7_14 0.9500 . ?
C7_14 C8_14 1.3758 . ?
C8_14 H8_14 0.9500 . ?
C8_14 C8A_14 1.4199 . ?
C1_15 C2_15 1.3750 . ?
C1_15 C8A_15 1.4210 . ?
C2_15 H2_15 0.9500 . ?
C2_15 C3_15 1.4181 . ?
C3_15 N4_15 1.3764 . ?
N4_15 C4A_15 1.4188 . ?
C4A_15 C5_15 1.4237 . ?
C4A_15 C8A_15 1.4236 . ?
C5_15 C6_15 1.3747 . ?
C6_15 C7_15 1.4168 . ?
C7_15 H7_15 0.9500 . ?
C7_15 C8_15 1.3761 . ?
C8_15 H8_15 0.9500 . ?
C8_15 C8A_15 1.4192 . ?
C1_16 C2_16 1.3753 . ?
C1_16 C8A_16 1.4215 . ?
C2_16 H2_16 0.9500 . ?
C2_16 C3_16 1.4180 . ?
C3_16 N4_16 1.3758 . ?
N4_16 C4A_16 1.4195 . ?
C4A_16 C5_16 1.4213 . ?
C4A_16 C8A_16 1.4240 . ?
C5_16 C6_16 1.3759 . ?
C6_16 C7_16 1.4186 . ?
C7_16 H7_16 0.9500 . ?
C7_16 C8_16 1.3769 . ?
C8_16 H8_16 0.9500 . ?
C8_16 C8A_16 1.4184 . ?
C1_17 C2_17 1.3748 . ?
C1_17 C8A_17 1.4213 . ?
C2_17 H2_17 0.9500 . ?
C2_17 C3_17 1.4182 . ?
C3_17 N4_17 1.3758 . ?
N4_17 C4A_17 1.4185 . ?
C4A_17 C5_17 1.4232 . ?
C4A_17 C8A_17 1.4239 . ?
C5_17 C6_17 1.3745 . ?
C6_17 C7_17 1.4172 . ?
C7_17 H7_17 0.9500 . ?
C7_17 C8_17 1.3756 . ?
C8_17 H8_17 0.9500 . ?
C8_17 C8A_17 1.4194 . ?
C1_18 C2_18 1.3744 . ?
C1_18 C8A_18 1.4223 . ?
C2_18 H2_18 0.9500 . ?
C2_18 C3_18 1.4175 . ?
C3_18 N4_18 1.3761 . ?
N4_18 C4A_18 1.4186 . ?
C4A_18 C5_18 1.4219 . ?
C4A_18 C8A_18 1.4239 . ?
C5_18 C6_18 1.3746 . ?
C6_18 C7_18 1.4183 . ?
C7_18 H7_18 0.9500 . ?
C7_18 C8_18 1.3766 . ?
C8_18 H8_18 0.9500 . ?
C8_18 C8A_18 1.4191 . ?
C1_19 C2_19 1.3741 . ?
C1_19 C8A_19 1.4216 . ?
C2_19 H2_19 0.9500 . ?
C2_19 C3_19 1.4174 . ?
C3_19 N4_19 1.3760 . ?
N4_19 C4A_19 1.4194 . ?
C4A_19 C5_19 1.4224 . ?
C4A_19 C8A_19 1.4240 . ?
C5_19 C6_19 1.3740 . ?
C6_19 C7_19 1.4190 . ?
C7_19 H7_19 0.9500 . ?
C7_19 C8_19 1.3759 . ?
C8_19 H8_19 0.9500 . ?
C8_19 C8A_19 1.4194 . ?
C1_20 C2_20 1.3746 . ?
C1_20 C8A_20 1.4223 . ?
C2_20 H2_20 0.9500 . ?
C2_20 C3_20 1.4176 . ?
C3_20 N4_20 1.3756 . ?
N4_20 C4A_20 1.4181 . ?
C4A_20 C5_20 1.4224 . ?
C4A_20 C8A_20 1.4244 . ?
C5_20 C6_20 1.3754 . ?
C6_20 C7_20 1.4181 . ?
C7_20 H7_20 0.9500 . ?
C7_20 C8_20 1.3761 . ?
C8_20 H8_20 0.9500 . ?
C8_20 C8A_20 1.4184 . ?
C1_21 C2_21 1.3746 . ?
C1_21 C8A_21 1.4221 . ?
C2_21 H2_21 0.9500 . ?
C2_21 C3_21 1.4168 . ?
C3_21 N4_21 1.3766 . ?
N4_21 C4A_21 1.4188 . ?
C4A_21 C5_21 1.4211 . ?
C4A_21 C8A_21 1.4249 . ?
C5_21 C6_21 1.3750 . ?
C6_21 C7_21 1.4176 . ?
C7_21 H7_21 0.9500 . ?
C7_21 C8_21 1.3773 . ?
C8_21 H8_21 0.9500 . ?
C8_21 C8A_21 1.4191 . ?
C1_22 C2_22 1.3738 . ?
C1_22 C8A_22 1.4218 . ?
C2_22 H2_22 0.9500 . ?
C2_22 C3_22 1.4180 . ?
C3_22 N4_22 1.3762 . ?
N4_22 C4A_22 1.4186 . ?
C4A_22 C5_22 1.4227 . ?
C4A_22 C8A_22 1.4239 . ?
C5_22 C6_22 1.3739 . ?
C6_22 C7_22 1.4176 . ?
C7_22 H7_22 0.9500 . ?
C7_22 C8_22 1.3751 . ?
C8_22 H8_22 0.9500 . ?
C8_22 C8A_22 1.4199 . ?
C1_23 C2_23 1.3746 . ?
C1_23 C8A_23 1.4220 . ?
C2_23 H2_23 0.9500 . ?
C2_23 C3_23 1.4177 . ?
C3_23 N4_23 1.3763 . ?
N4_23 C4A_23 1.4184 . ?
C4A_23 C5_23 1.4219 . ?
C4A_23 C8A_23 1.4240 . ?
C5_23 C6_23 1.3743 . ?
C6_23 C7_23 1.4168 . ?
C7_23 H7_23 0.9500 . ?
C7_23 C8_23 1.3767 . ?
C8_23 H8_23 0.9500 . ?
C8_23 C8A_23 1.4194 . ?
C1_24 C2_24 1.3744 . ?
C1_24 C8A_24 1.4225 . ?
C2_24 H2_24 0.9500 . ?
C2_24 C3_24 1.4178 . ?
C3_24 N4_24 1.3764 . ?
N4_24 C4A_24 1.4190 . ?
C4A_24 C5_24 1.4217 . ?
C4A_24 C8A_24 1.4242 . ?
C5_24 C6_24 1.3748 . ?
C6_24 C7_24 1.4182 . ?
C7_24 H7_24 0.9500 . ?
C7_24 C8_24 1.3759 . ?
C8_24 H8_24 0.9500 . ?
C8_24 C8A_24 1.4186 . ?
C1_25 H1_25 0.9500 . ?
C1_25 C2_25 1.3721 . ?
C1_25 C6_25 1.3793 . ?
C2_25 H2_25 0.9500 . ?
C2_25 C3_25 1.3613 . ?
C3_25 H3_25 0.9500 . ?
C3_25 C4_25 1.3650 . ?
C4_25 H4_25 0.9500 . ?
C4_25 C5_25 1.3675 . ?
C5_25 C6_25 1.3683 . ?
C6_25 H6_25 0.9500 . ?
C1_26 H1_26 0.9500 . ?
C1_26 C2_26 1.3714 . ?
C1_26 C6_26 1.3792 . ?
C2_26 H2_26 0.9500 . ?
C2_26 C3_26 1.3612 . ?
C3_26 H3_26 0.9500 . ?
C3_26 C4_26 1.3641 . ?
C4_26 H4_26 0.9500 . ?
C4_26 C5_26 1.3678 . ?
C5_26 C6_26 1.3682 . ?
C6_26 H6_26 0.9500 . ?

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
C1_17 O018 C297 123.2(12) . . ?
C1_3 O019 C345 117.4(10) . . ?
C103 N023 H023 115.9 . . ?
C6_18 N023 H023 115.9 . . ?
C6_18 N023 C103 128.2(15) . . ?
C1_16 O027 C323 118.8(12) . . ?
C1_6 O028 C158 121.2(13) . . ?
C1_9 O030 C201 118.4(13) . . ?
C161 N038 H038 113.8 . . ?
C161 N038 C6_16 132.3(15) . . ?
C6_16 N038 H038 113.8 . . ?
C124 N040 H040 116.8 . . ?
C124 N040 C6_9 126.5(14) . . ?
C6_9 N040 H040 116.8 . . ?
C249 N042 H042 115.7 . . ?
C6_7 N042 H042 115.7 . . ?
C6_7 N042 C249 128.6(14) . . ?
C371 N045 H045 114.3 . . ?
C371 N045 C6_19 131.5(15) . . ?
C6_19 N045 H045 114.3 . . ?
C281 N055 H055 114.9 . . ?
C281 N055 C6_3 130.3(14) . . ?
C6_3 N055 H055 114.9 . . ?
O044 C056 N088 123.2(18) . . ?
O044 C056 C3_5 120.7(16) . . ?
N088 C056 C3_5 115.9(17) . . ?
C291 O058 C1_2 119.8(14) . . ?
C1_18 O061 C328 119.5(13) . . ?
C1_4 O064 C367 119.7(17) . . ?
C1_8 O067 C304 120.0(13) . . ?
C1_19 O068 C311 118.3(13) . . ?
C247 N078 H078 116.8 . . ?
C247 N078 C6_5 126.5(13) . . ?
C6_5 N078 H078 116.8 . . ?
C321 N079 H079 116.3 . . ?
C321 N079 C6_2 127.4(15) . . ?
C6_2 N079 H079 116.3 . . ?
C191 N084 H084 116.6 . . ?
C191 N084 C6_17 126.9(15) . . ?
C6_17 N084 H084 116.6 . . ?
C322 N087 H087 119.0 . . ?
C322 N087 C6_22 122.0(16) . . ?
C6_22 N087 H087 119.0 . . ?
C056 N088 H088 115.9 . . ?
C056 N088 C6_6 128.3(15) . . ?
C6_6 N088 H088 115.9 . . ?
C1_5 O089 C370 118.6(14) . . ?
C227 N093 H093 114.9 . . ?
C6_14 N093 H093 114.9 . . ?
C6_14 N093 C227 130.1(15) . . ?
C276 N094 H094 116.9 . . ?
C6_4 N094 H094 116.9 . . ?
C6_4 N094 C276 126.2(14) . . ?
C1_7 O101 C220 119.1(12) . . ?
N023 C103 C3_19 116.4(17) . . ?
O031 C103 N023 124.4(19) . . ?
O031 C103 C3_19 119.1(16) . . ?
C1_1 O108 C204 117.7(14) . . ?
C1_15 O120 C299 118.2(14) . . ?
C1_20 O122 C380 118.8(14) . . ?
O033 C124 N040 125.5(17) . . ?
O033 C124 C3_8 120.3(16) . . ?
N040 C124 C3_8 114.0(15) . . ?
C3 N126 H126 116.3 . . ?
C3 N126 C6_11 127.4(16) . . ?
C6_11 N126 H126 116.3 . . ?
C1_12 O128 C388 116.1(16) . . ?
C355 N135 H135 116.2 . . ?
C355 N135 C6_10 127.7(15) . . ?
C6_10 N135 H135 116.2 . . ?
C259 N H 117.4 . . ?
C259 N C6_8 125.1(14) . . ?
C6_8 N H 117.4 . . ?
C1_10 O139 C253 120.5(16) . . ?
N292 C146 C3_12 115(2) . . ?
O330 C146 N292 127(2) . . ?
O330 C146 C3_12 119(2) . . ?
C7 N150 H150 117.9 . . ?
C7 N150 C6_24 124(2) . . ?
C6_24 N150 H150 117.9 . . ?
O028 C158 H15A 109.8 . . ?
O028 C158 H15B 109.8 . . ?
O028 C158 C195 109.2(16) . . ?
H15A C158 H15B 108.3 . . ?
C195 C158 H15A 109.8 . . ?
C195 C158 H15B 109.9 . . ?
N038 C161 C3_17 114.9(16) . . ?
O107 C161 N038 124.5(18) . . ?
O107 C161 C3_17 120.5(18) . . ?
C283 N176 H176 117.0 . . ?
C283 N176 C6_12 125.9(19) . . ?
C6_12 N176 H176 117.0 . . ?
N084 C191 C3_18 116.2(17) . . ?
O092 C191 N084 124.7(18) . . ?
O092 C191 C3_18 119.1(16) . . ?
C78 N192 H192 118.4 . . ?
C78 N192 C6_23 123.2(18) . . ?
C6_23 N192 H192 118.4 . . ?
C158 C195 H195 105.2 . . ?
C158 C195 C331 113.3(19) . . ?
C331 C195 H195 105.2 . . ?
C397 C195 C158 114(2) . . ?
C397 C195 H195 105.2 . . ?
C397 C195 C331 113(2) . . ?
O030 C201 H20A 109.3 . . ?
O030 C201 H20B 109.3 . . ?
O030 C201 C223 111.5(18) . . ?
H20A C201 H20B 108.0 . . ?
C223 C201 H20A 109.3 . . ?
C223 C201 H20B 109.3 . . ?
O108 C204 H20C 109.9 . . ?
O108 C204 H20D 109.9 . . ?
O108 C204 C324 109(2) . . ?
H20C C204 H20D 108.3 . . ?
C324 C204 H20C 109.9 . . ?
C324 C204 H20D 109.9 . . ?
C220 C205 H205 107.7 . . ?
C220 C205 C382 115(2) . . ?
C382 C205 H205 107.7 . . ?
C411 C205 H205 107.7 . . ?
C411 C205 C220 109.7(18) . . ?
C411 C205 C382 109(2) . . ?
O066 C208 N213 122.7(18) . . ?
O066 C208 C3_16 121.3(18) . . ?
N213 C208 C3_16 115.9(17) . . ?
C1_13 O211 C2 124(2) . . ?
C208 N213 H213 115.9 . . ?
C208 N213 C6_15 128.3(15) . . ?
C6_15 N213 H213 115.9 . . ?
C385 N218 H218 117.4 . . ?
C385 N218 C6_21 125.1(19) . . ?
C6_21 N218 H218 117.5 . . ?
O101 C220 C205 107.1(16) . . ?
O101 C220 H22A 110.3 . . ?
O101 C220 H22B 110.3 . . ?
C205 C220 H22A 110.3 . . ?
C205 C220 H22B 110.3 . . ?
H22A C220 H22B 108.6 . . ?
C201 C223 H223 108.2 . . ?
C201 C223 C398 110(2) . . ?
C398 C223 H223 108.2 . . ?
C406 C223 C201 111(2) . . ?
C406 C223 H223 108.2 . . ?
C406 C223 C398 111(2) . . ?
O052 C227 N093 123(2) . . ?
O052 C227 C3_15 124.2(18) . . ?
N093 C227 C3_15 112.6(16) . . ?
C4 N231 H231 116.8 . . ?
C4 N231 C6_13 126.4(16) . . ?
C6_13 N231 H231 116.8 . . ?
O041 C247 N078 123.9(19) . . ?
O041 C247 C3_4 120.5(18) . . ?
N078 C247 C3_4 115.6(16) . . ?
N042 C249 C3_6 114.6(15) . . ?
O049 C249 N042 124.1(17) . . ?
O049 C249 C3_6 121.3(17) . . ?
O139 C253 H25A 109.0 . . ?
O139 C253 H25B 109.1 . . ?
O139 C253 C408 113(2) . . ?
H25A C253 H25B 107.8 . . ?
C408 C253 H25A 109.1 . . ?
C408 C253 H25B 109.0 . . ?
N C259 C3_7 111.7(17) . . ?
O164 C259 N 129.1(18) . . ?
O164 C259 C3_7 119.1(16) . . ?
C1_23 O269 C387 117.4(16) . . ?
O036 C276 N094 124.2(18) . . ?
O036 C276 C3_3 120.9(18) . . ?
C3_3 C276 N094 114.7(16) . . ?
C297 C277 H277 109.3 . . ?
C419 C277 H277 109.3 . . ?
C419 C277 C297 110.3(19) . . ?
C431 C277 H277 109.3 . . ?
C431 C277 C297 112(2) . . ?
C431 C277 C419 106(2) . . ?
C349 N278 H278 117.1 . . ?
C349 N278 C6_20 125.7(19) . . ?
C6_20 N278 H278 117.1 . . ?
C1_14 O279 C366 117.2(18) . . ?
N055 C281 C3_2 115.0(17) . . ?
O091 C281 N055 124.9(18) . . ?
O091 C281 C3_2 120.0(19) . . ?
O209 C283 N176 126(3) . . ?
O209 C283 C3_11 121(2) . . ?
C3_11 C283 N176 113(2) . . ?
C291 C285 H285 109.3 . . ?
C291 C285 C363 112(2) . . ?
C291 C285 C404 109(2) . . ?
C363 C285 H285 109.3 . . ?
C363 C285 C404 108(2) . . ?
C404 C285 H285 109.3 . . ?
O058 C291 C285 111(2) . . ?
O058 C291 H29A 109.4 . . ?
O058 C291 H29B 109.5 . . ?
C285 C291 H29A 109.5 . . ?
C285 C291 H29B 109.4 . . ?
H29A C291 H29B 108.0 . . ?
C146 N292 H292 115.5 . . ?
C146 N292 C6_1 129.0(19) . . ?
C6_1 N292 H292 115.5 . . ?
O018 C297 C277 112.6(16) . . ?
O018 C297 H29C 109.0 . . ?
O018 C297 H29D 109.1 . . ?
C277 C297 H29C 109.1 . . ?
C277 C297 H29D 109.1 . . ?
H29C C297 H29D 107.8 . . ?
O120 C299 H29E 110.0 . . ?
O120 C299 H29F 110.0 . . ?
O120 C299 C415 108.3(18) . . ?
H29E C299 H29F 108.4 . . ?
C415 C299 H29E 110.0 . . ?
C415 C299 H29F 110.1 . . ?
C1_24 O302 C430 118.1(19) . . ?
O067 C304 H30A 108.5 . . ?
O067 C304 H30B 108.5 . . ?
O067 C304 C394 115.2(19) . . ?
H30A C304 H30B 107.5 . . ?
C394 C304 H30A 108.5 . . ?
C394 C304 H30B 108.5 . . ?
O068 C311 H31A 111.0 . . ?
O068 C311 H31B 111.0 . . ?
O068 C311 C357 103.7(17) . . ?
H31A C311 H31B 109.0 . . ?
C357 C311 H31A 111.0 . . ?
C357 C311 H31B 111.0 . . ?
O053 C321 N079 127(2) . . ?
O053 C321 C3_1 118.0(17) . . ?
N079 C321 C3_1 114.5(17) . . ?
O070 C322 N087 127(2) . . ?
O070 C322 C3_23 122(2) . . ?
N087 C322 C3_23 111.3(18) . . ?
O027 C323 H32A 110.3 . . ?
O027 C323 H32B 110.3 . . ?
O027 C323 C369 106.9(16) . . ?
H32A C323 H32B 108.6 . . ?
C369 C323 H32A 110.3 . . ?
C369 C323 H32B 110.4 . . ?
C204 C324 H324 107.7 . . ?
C204 C324 C437 108(2) . . ?
C437 C324 H324 107.7 . . ?
C445 C324 C204 111(3) . . ?
C445 C324 H324 107.7 . . ?
C445 C324 C437 114(3) . . ?
C1_11 O325 C396 112.5(16) . . ?
C345 C326 H326 107.1 . . ?
C345 C326 C412 103.9(18) . . ?
C412 C326 H326 107.1 . . ?
C425 C326 H326 107.1 . . ?
C425 C326 C345 116.6(18) . . ?
C425 C326 C412 114.5(19) . . ?
O061 C328 H32C 109.7 . . ?
O061 C328 H32D 109.7 . . ?
O061 C328 C429 109.8(18) . . ?
H32C C328 H32D 108.2 . . ?
C429 C328 H32C 109.7 . . ?
C429 C328 H32D 109.7 . . ?
C195 C331 H33A 109.5 . . ?
C195 C331 H33B 109.5 . . ?
C195 C331 H33C 109.5 . . ?
H33A C331 H33B 109.5 . . ?
H33A C331 H33C 109.5 . . ?
H33B C331 H33C 109.5 . . ?
O019 C345 C326 102.6(14) . . ?
O019 C345 H34A 111.2 . . ?
O019 C345 H34B 111.3 . . ?
C326 C345 H34A 111.2 . . ?
C326 C345 H34B 111.2 . . ?
H34A C345 H34B 109.2 . . ?
O275 C349 N278 127(3) . . ?
O275 C349 C3_21 121(2) . . ?
N278 C349 C3_21 112(2) . . ?
O039 C355 N135 126.9(19) . . ?
O039 C355 C3_9 117.6(19) . . ?
N135 C355 C3_9 115.5(16) . . ?
C311 C357 H357 106.2 . . ?
C17 C357 C311 103(2) . . ?
C17 C357 H357 106.2 . . ?
C46 C357 C311 119(2) . . ?
C46 C357 H357 106.2 . . ?
C46 C357 C17 115(2) . . ?
C285 C363 H36A 109.5 . . ?
C285 C363 H36B 109.5 . . ?
C285 C363 H36C 109.5 . . ?
H36A C363 H36B 109.5 . . ?
H36A C363 H36C 109.5 . . ?
H36B C363 H36C 109.5 . . ?
O279 C366 H36F 107.5 . . ?
O279 C366 H36G 107.5 . . ?
O279 C366 C107 119(3) . . ?
H36F C366 H36G 107.0 . . ?
C107 C366 H36F 107.5 . . ?
C107 C366 H36G 107.5 . . ?
O064 C367 H36D 109.8 . . ?
O064 C367 H36E 109.8 . . ?
H36D C367 H36E 108.3 . . ?
C436 C367 O064 109(2) . . ?
C436 C367 H36D 109.8 . . ?
C436 C367 H36E 109.8 . . ?
C323 C369 H369 108.5 . . ?
C383 C369 C323 111(2) . . ?
C383 C369 H369 108.5 . . ?
C383 C369 C418 115(2) . . ?
C418 C369 C323 105.0(19) . . ?
C418 C369 H369 108.5 . . ?
O089 C370 H37A 111.0 . . ?
O089 C370 H37B 111.0 . . ?
O089 C370 C30 103.8(18) . . ?
H37A C370 H37B 109.0 . . ?
C30 C370 H37A 111.1 . . ?
C30 C370 H37B 111.0 . . ?
O037 C371 N045 121.4(19) . . ?
O037 C371 C3_20 121.8(19) . . ?
N045 C371 C3_20 116.9(18) . . ?
O122 C380 H38I 108.4 . . ?
O122 C380 H38J 108.4 . . ?
H38I C380 H38J 107.5 . . ?
C403 C380 O122 116(2) . . ?
C403 C380 H38I 108.4 . . ?
C403 C380 H38J 108.4 . . ?
C205 C382 H38A 109.5 . . ?
C205 C382 H38B 109.4 . . ?
C205 C382 H38C 109.5 . . ?
H38A C382 H38B 109.5 . . ?
H38A C382 H38C 109.5 . . ?
H38B C382 H38C 109.5 . . ?
C369 C383 H38K 109.5 . . ?
C369 C383 H38L 109.5 . . ?
C369 C383 H38M 109.5 . . ?
H38K C383 H38L 109.5 . . ?
H38K C383 H38M 109.5 . . ?
H38L C383 H38M 109.5 . . ?
H38D C384 H38E 109.5 . . ?
H38D C384 H38F 109.5 . . ?
H38E C384 H38F 109.5 . . ?
C118 C384 H38D 109.5 . . ?
C118 C384 H38E 109.5 . . ?
C118 C384 H38F 109.5 . . ?
O170 C385 N218 129(3) . . ?
O170 C385 C3_22 121(3) . . ?
N218 C385 C3_22 109(2) . . ?
O269 C387 H38N 109.3 . . ?
O269 C387 H38O 109.3 . . ?
O269 C387 C442 112(2) . . ?
H38N C387 H38O 108.0 . . ?
C442 C387 H38N 109.3 . . ?
C442 C387 H38O 109.3 . . ?
O128 C388 H38G 109.8 . . ?
O128 C388 H38H 109.9 . . ?
O128 C388 C118 109(2) . . ?
H38G C388 H38H 108.3 . . ?
C118 C388 H38G 109.8 . . ?
C118 C388 H38H 109.8 . . ?
C1_22 O389 C10 126(2) . . ?
H39I C390 H39J 109.5 . . ?
H39I C390 H39K 109.5 . . ?
H39J C390 H39K 109.5 . . ?
C403 C390 H39I 109.5 . . ?
C403 C390 H39J 109.5 . . ?
C403 C390 H39K 109.5 . . ?
H39L C392 H39M 109.5 . . ?
H39L C392 H39N 109.5 . . ?
H39M C392 H39N 109.5 . . ?
C415 C392 H39L 109.5 . . ?
C415 C392 H39M 109.5 . . ?
C415 C392 H39N 109.5 . . ?
C304 C394 H394 103.7 . . ?
C304 C394 C424 115(3) . . ?
C304 C394 C49 118(2) . . ?
C424 C394 H394 103.7 . . ?
C49 C394 H394 103.7 . . ?
C49 C394 C424 111(3) . . ?
O325 C396 H39A 112.9 . . ?
O325 C396 H39B 112.9 . . ?
O325 C396 C44 94.3(16) . . ?
H39A C396 H39B 110.3 . . ?
C44 C396 H39A 112.9 . . ?
C44 C396 H39B 112.9 . . ?
C195 C397 H39C 109.5 . . ?
C195 C397 H39D 109.5 . . ?
C195 C397 H39E 109.5 . . ?
H39C C397 H39D 109.5 . . ?
H39C C397 H39E 109.5 . . ?
H39D C397 H39E 109.5 . . ?
C223 C398 H39F 109.5 . . ?
C223 C398 H39G 109.5 . . ?
C223 C398 H39H 109.5 . . ?
H39F C398 H39G 109.5 . . ?
H39F C398 H39H 109.5 . . ?
H39G C398 H39H 109.5 . . ?
H40A C402 H40B 109.5 . . ?
H40A C402 H40C 109.5 . . ?
H40B C402 H40C 109.5 . . ?
C436 C402 H40A 109.5 . . ?
C436 C402 H40B 109.5 . . ?
C436 C402 H40C 109.5 . . ?
C380 C403 C390 114(2) . . ?
C380 C403 H403 108.7 . . ?
C380 C403 C9 107(3) . . ?
C390 C403 H403 108.7 . . ?
C9 C403 C390 110(2) . . ?
C9 C403 H403 108.7 . . ?
C285 C404 H40D 109.5 . . ?
C285 C404 H40E 109.4 . . ?
C285 C404 H40F 109.5 . . ?
H40D C404 H40E 109.5 . . ?
H40D C404 H40F 109.5 . . ?
H40E C404 H40F 109.5 . . ?
C223 C406 H40G 109.5 . . ?
C223 C406 H40H 109.5 . . ?
C223 C406 H40I 109.5 . . ?
H40G C406 H40H 109.5 . . ?
H40G C406 H40I 109.5 . . ?
H40H C406 H40I 109.5 . . ?
C253 C408 H408 100.4 . . ?
C253 C408 C22 112(3) . . ?
C446 C408 C253 111(3) . . ?
C446 C408 H408 100.4 . . ?
C446 C408 C22 127(4) . . ?
C22 C408 H408 100.4 . . ?
C205 C411 H41A 109.5 . . ?
C205 C411 H41B 109.5 . . ?
C205 C411 H41C 109.5 . . ?
H41A C411 H41B 109.5 . . ?
H41A C411 H41C 109.5 . . ?
H41B C411 H41C 109.5 . . ?
C326 C412 H41D 109.5 . . ?
C326 C412 H41E 109.5 . . ?
C326 C412 H41F 109.4 . . ?
H41D C412 H41E 109.5 . . ?
H41D C412 H41F 109.5 . . ?
H41E C412 H41F 109.5 . . ?
C299 C415 C392 107(2) . . ?
C299 C415 H415 109.5 . . ?
C392 C415 H415 109.5 . . ?
C448 C415 C299 109(2) . . ?
C448 C415 C392 112(3) . . ?
C448 C415 H415 109.5 . . ?
C369 C418 H41J 109.5 . . ?
C369 C418 H41K 109.5 . . ?
C369 C418 H41L 109.4 . . ?
H41J C418 H41K 109.5 . . ?
H41J C418 H41L 109.5 . . ?
H41K C418 H41L 109.5 . . ?
C277 C419 H41M 109.4 . . ?
C277 C419 H41N 109.5 . . ?
C277 C419 H41O 109.5 . . ?
H41M C419 H41N 109.5 . . ?
H41M C419 H41O 109.5 . . ?
H41N C419 H41O 109.5 . . ?
H42G C421 H42H 109.5 . . ?
H42G C421 H42I 109.5 . . ?
H42H C421 H42I 109.5 . . ?
C429 C421 H42G 109.5 . . ?
C429 C421 H42H 109.5 . . ?
C429 C421 H42I 109.5 . . ?
C394 C424 H42A 109.4 . . ?
C394 C424 H42B 109.5 . . ?
C394 C424 H42C 109.5 . . ?
H42A C424 H42B 109.5 . . ?
H42A C424 H42C 109.5 . . ?
H42B C424 H42C 109.5 . . ?
C326 C425 H42D 109.5 . . ?
C326 C425 H42E 109.4 . . ?
C326 C425 H42F 109.5 . . ?
H42D C425 H42E 109.5 . . ?
H42D C425 H42F 109.5 . . ?
H42E C425 H42F 109.5 . . ?
C328 C429 H429 107.7 . . ?
C421 C429 C328 110(2) . . ?
C421 C429 H429 107.7 . . ?
C421 C429 C433 117(2) . . ?
C433 C429 C328 106(2) . . ?
C433 C429 H429 107.7 . . ?
O302 C430 H43D 108.9 . . ?
O302 C430 H43E 108.9 . . ?
H43D C430 H43E 107.7 . . ?
C31 C430 O302 113(3) . . ?
C31 C430 H43D 108.8 . . ?
C31 C430 H43E 108.9 . . ?
C277 C431 H43F 109.5 . . ?
C277 C431 H43G 109.4 . . ?
C277 C431 H43H 109.5 . . ?
H43F C431 H43G 109.5 . . ?
H43F C431 H43H 109.5 . . ?
H43G C431 H43H 109.5 . . ?
C429 C433 H43I 109.4 . . ?
C429 C433 H43J 109.5 . . ?
C429 C433 H43K 109.5 . . ?
H43I C433 H43J 109.5 . . ?
H43I C433 H43K 109.5 . . ?
H43J C433 H43K 109.5 . . ?
C367 C436 C402 107(3) . . ?
C367 C436 H436 108.0 . . ?
C367 C436 C27 114(3) . . ?
C402 C436 H436 108.0 . . ?
C27 C436 C402 112(3) . . ?
C27 C436 H436 108.0 . . ?
C324 C437 H43A 109.5 . . ?
C324 C437 H43B 109.5 . . ?
C324 C437 H43C 109.5 . . ?
H43A C437 H43B 109.5 . . ?
H43A C437 H43C 109.5 . . ?
H43B C437 H43C 109.5 . . ?
C39 C442 C387 115(2) . . ?
C34 C442 C387 119(3) . . ?
C34 C442 C39 115(3) . . ?
C324 C445 H44A 109.4 . . ?
C324 C445 H44B 109.5 . . ?
C324 C445 H44C 109.5 . . ?
H44A C445 H44B 109.5 . . ?
H44A C445 H44C 109.5 . . ?
H44B C445 H44C 109.5 . . ?
C408 C446 H44D 109.5 . . ?
C408 C446 H44E 109.5 . . ?
C408 C446 H44F 109.5 . . ?
H44D C446 H44E 109.4 . . ?
H44D C446 H44F 109.4 . . ?
H44E C446 H44F 109.4 . . ?
C415 C448 H44G 109.5 . . ?
C415 C448 H44H 109.5 . . ?
C415 C448 H44I 109.5 . . ?
H44G C448 H44H 109.5 . . ?
H44G C448 H44I 109.5 . . ?
H44H C448 H44I 109.5 . . ?
O090 C3 N126 124(2) . . ?
O090 C3 C3_10 120.6(18) . . ?
N126 C3 C3_10 114.7(17) . . ?
O048 C4 N231 124(2) . . ?
O048 C4 C3_14 123(2) . . ?
N231 C4 C3_14 112(2) . . ?
N192 C78 C3_24 115(2) . . ?
O282 C78 N192 127(2) . . ?
O282 C78 C3_24 118(2) . . ?
N150 C7 C3_13 117(2) . . ?
O216 C7 N150 127(3) . . ?
O216 C7 C3_13 116(2) . . ?
C403 C9 H9A 109.5 . . ?
C403 C9 H9B 109.5 . . ?
C403 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C370 C30 H30 102.7 . . ?
C64 C30 C370 96.9(18) . . ?
C64 C30 H30 102.8 . . ?
C157 C30 C370 124.3(19) . . ?
C157 C30 H30 102.8 . . ?
C157 C30 C64 124(2) . . ?
C442 C39 H39O 109.5 . . ?
C442 C39 H39P 109.5 . . ?
C442 C39 H39Q 109.5 . . ?
H39O C39 H39P 109.5 . . ?
H39O C39 H39Q 109.5 . . ?
H39P C39 H39Q 109.5 . . ?
H41G C41 H41H 107.3 . . ?
H41G C41 H41I 107.2 . . ?
H41H C41 H41I 107.3 . . ?
C44 C41 H41G 111.4 . . ?
C44 C41 H41H 111.5 . . ?
C44 C41 H41I 111.8 . . ?
C394 C49 H49A 109.5 . . ?
C394 C49 H49B 109.4 . . ?
C394 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C30 C64 H64A 111.5 . . ?
C30 C64 H64B 111.6 . . ?
C30 C64 H64C 111.6 . . ?
H64A C64 H64B 107.3 . . ?
H64A C64 H64C 107.3 . . ?
H64B C64 H64C 107.3 . . ?
H10A C100 H10B 109.4 . . ?
H10A C100 H10C 109.4 . . ?
H10B C100 H10C 109.4 . . ?
C44 C100 H10A 109.5 . . ?
C44 C100 H10B 109.6 . . ?
C44 C100 H10C 109.5 . . ?
C366 C107 H107 98.8 . . ?
C366 C107 C123 118(4) . . ?
C123 C107 H107 99.0 . . ?
C51 C107 C366 119(4) . . ?
C51 C107 H107 98.8 . . ?
C51 C107 C123 115(4) . . ?
C384 C118 C388 104(3) . . ?
C384 C118 H118 113.4 . . ?
C384 C118 C50 106(4) . . ?
C388 C118 H118 113.3 . . ?
C50 C118 C388 106(3) . . ?
C50 C118 H118 113.3 . . ?
C107 C123 H12A 111.6 . . ?
C107 C123 H12B 111.7 . . ?
C107 C123 H12C 111.9 . . ?
H12A C123 H12B 107.1 . . ?
H12A C123 H12C 107.1 . . ?
H12B C123 H12C 107.1 . . ?
C30 C157 H15C 109.6 . . ?
C30 C157 H15D 109.7 . . ?
C30 C157 H15E 109.6 . . ?
H15C C157 H15D 109.3 . . ?
H15C C157 H15E 109.3 . . ?
H15D C157 H15E 109.3 . . ?
C1_21 O2 C32 120(2) . . ?
O211 C2 H2A 110.1 . . ?
O211 C2 H2B 110.1 . . ?
O211 C2 C24 108(2) . . ?
H2A C2 H2B 108.4 . . ?
C24 C2 H2A 110.2 . . ?
C24 C2 H2B 110.1 . . ?
C10 C1 H1 107.9 . . ?
C10 C1 C37 104(3) . . ?
C37 C1 H1 107.9 . . ?
C43 C1 H1 107.9 . . ?
C43 C1 C10 116(3) . . ?
C43 C1 C37 112(3) . . ?
O389 C10 C1 105(3) . . ?
O389 C10 H10D 110.8 . . ?
O389 C10 H10E 110.8 . . ?
C1 C10 H10D 110.8 . . ?
C1 C10 H10E 110.8 . . ?
H10D C10 H10E 108.9 . . ?
C357 C17 H17A 109.5 . . ?
C357 C17 H17B 109.5 . . ?
C357 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C32 H32E 109.0 . . ?
O2 C32 H32F 109.1 . . ?
O2 C32 C23 113(3) . . ?
H32E C32 H32F 107.8 . . ?
C23 C32 H32E 109.1 . . ?
C23 C32 H32F 109.1 . . ?
C32 C23 H23 102.8 . . ?
C32 C23 C33 114(3) . . ?
C32 C23 C42 116(2) . . ?
C33 C23 H23 102.6 . . ?
C42 C23 H23 103.0 . . ?
C42 C23 C33 116(4) . . ?
C2 C24 H24 113.2 . . ?
C2 C24 C54 101(3) . . ?
C54 C24 H24 112.6 . . ?
C73 C24 C2 111(4) . . ?
C73 C24 H24 113.2 . . ?
C73 C24 C54 105(5) . . ?
C436 C27 H27A 109.5 . . ?
C436 C27 H27B 109.5 . . ?
C436 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C442 C34 H34C 109.5 . . ?
C442 C34 H34D 109.4 . . ?
C442 C34 H34E 109.5 . . ?
H34C C34 H34D 109.5 . . ?
H34C C34 H34E 109.5 . . ?
H34D C34 H34E 109.5 . . ?
C1 C37 H37C 109.5 . . ?
C1 C37 H37D 109.5 . . ?
C1 C37 H37E 109.5 . . ?
H37C C37 H37D 109.5 . . ?
H37C C37 H37E 109.5 . . ?
H37D C37 H37E 109.5 . . ?
C430 C31 H31 103.2 . . ?
C48 C31 C430 108(4) . . ?
C48 C31 H31 103.2 . . ?
C47 C31 C430 110(4) . . ?
C47 C31 H31 103.3 . . ?
C47 C31 C48 126(6) . . ?
C408 C22 H22C 109.5 . . ?
C408 C22 H22D 109.5 . . ?
C408 C22 H22E 109.5 . . ?
H22C C22 H22D 109.5 . . ?
H22C C22 H22E 109.5 . . ?
H22D C22 H22E 109.5 . . ?
C23 C33 H33D 113.7 . . ?
C23 C33 H33E 113.4 . . ?
C23 C33 H33F 113.8 . . ?
H33D C33 H33E 105.1 . . ?
H33D C33 H33F 105.0 . . ?
H33E C33 H33F 105.0 . . ?
C23 C42 H42J 109.9 . . ?
C23 C42 H42K 109.5 . . ?
C23 C42 H42L 109.6 . . ?
H42J C42 H42K 109.3 . . ?
H42J C42 H42L 109.3 . . ?
H42K C42 H42L 109.3 . . ?
C396 C44 H44 96.5 . . ?
C41 C44 C396 119.0(16) . . ?
C41 C44 C100 119.3(17) . . ?
C41 C44 H44 96.8 . . ?
C100 C44 C396 117.8(16) . . ?
C100 C44 H44 96.5 . . ?
C1 C43 H43L 109.5 . . ?
C1 C43 H43M 109.4 . . ?
C1 C43 H43N 109.5 . . ?
H43L C43 H43M 109.5 . . ?
H43L C43 H43N 109.5 . . ?
H43M C43 H43N 109.5 . . ?
C357 C46 H46A 109.4 . . ?
C357 C46 H46B 109.5 . . ?
C357 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C31 C48 H48A 109.4 . . ?
C31 C48 H48B 109.5 . . ?
C31 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C118 C50 H50A 109.5 . . ?
C118 C50 H50B 109.5 . . ?
C118 C50 H50C 109.4 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C31 C47 H47A 113.9 . . ?
C31 C47 H47B 113.3 . . ?
C31 C47 H47C 113.8 . . ?
H47A C47 H47B 104.9 . . ?
H47A C47 H47C 104.9 . . ?
H47B C47 H47C 105.1 . . ?
C24 C54 H54A 113.1 . . ?
C24 C54 H54B 112.5 . . ?
C24 C54 H54C 111.9 . . ?
H54A C54 H54B 106.3 . . ?
H54A C54 H54C 106.1 . . ?
H54B C54 H54C 106.5 . . ?
C107 C51 H51A 109.5 . . ?
C107 C51 H51B 109.4 . . ?
C107 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C24 C73 H73A 113.2 . . ?
C24 C73 H73B 113.3 . . ?
C24 C73 H73C 113.2 . . ?
H73A C73 H73B 105.4 . . ?
H73A C73 H73C 105.5 . . ?
H73B C73 H73C 105.5 . . ?
O108 C1_1 C2_1 123.1(8) . . ?
O108 C1_1 C8A_1 116.1(8) . . ?
C2_1 C1_1 C8A_1 120.7 . . ?
C1_1 C2_1 H2_1 119.9 . . ?
C1_1 C2_1 C3_1 120.2 . . ?
C3_1 C2_1 H2_1 119.9 . . ?
C2_1 C3_1 C321 125.5(10) . . ?
N4_1 C3_1 C321 114.1(10) . . ?
N4_1 C3_1 C2_1 120.3 . . ?
C3_1 N4_1 C4A_1 120.7 . . ?
N4_1 C4A_1 C5_1 121.9 . . ?
N4_1 C4A_1 C8A_1 119.0 . . ?
C5_1 C4A_1 C8A_1 119.1 . . ?
F043 C5_1 C4A_1 115.4(7) . . ?
F043 C5_1 C6_1 123.4(7) . . ?
C6_1 C5_1 C4A_1 120.7 . . ?
N292 C6_1 C7_1 125.9(10) . . ?
C5_1 C6_1 N292 113.5(10) . . ?
C5_1 C6_1 C7_1 120.2 . . ?
C6_1 C7_1 H7_1 119.9 . . ?
C8_1 C7_1 C6_1 120.3 . . ?
C8_1 C7_1 H7_1 119.9 . . ?
C7_1 C8_1 H8_1 119.6 . . ?
C7_1 C8_1 C8A_1 120.8 . . ?
C8A_1 C8_1 H8_1 119.6 . . ?
C1_1 C8A_1 C4A_1 119.1 . . ?
C8_1 C8A_1 C1_1 122.0 . . ?
C8_1 C8A_1 C4A_1 119.0 . . ?
O058 C1_2 C8A_2 118.6(7) . . ?
C2_2 C1_2 O058 120.8(7) . . ?
C2_2 C1_2 C8A_2 120.6 . . ?
C1_2 C2_2 H2_2 119.9 . . ?
C1_2 C2_2 C3_2 120.2 . . ?
C3_2 C2_2 H2_2 119.9 . . ?
C281 C3_2 C2_2 125.7(11) . . ?
N4_2 C3_2 C281 113.8(11) . . ?
N4_2 C3_2 C2_2 120.3 . . ?
C3_2 N4_2 C4A_2 120.7 . . ?
N4_2 C4A_2 C5_2 121.9 . . ?
N4_2 C4A_2 C8A_2 119.0 . . ?
C5_2 C4A_2 C8A_2 119.1 . . ?
F008 C5_2 C4A_2 117.1(6) . . ?
F008 C5_2 C6_2 122.2(6) . . ?
C6_2 C5_2 C4A_2 120.7 . . ?
N079 C6_2 C7_2 127.0(8) . . ?
C5_2 C6_2 N079 112.7(8) . . ?
C5_2 C6_2 C7_2 120.2 . . ?
C6_2 C7_2 H7_2 119.8 . . ?
C8_2 C7_2 C6_2 120.3 . . ?
C8_2 C7_2 H7_2 119.8 . . ?
C7_2 C8_2 H8_2 119.6 . . ?
C7_2 C8_2 C8A_2 120.7 . . ?
C8A_2 C8_2 H8_2 119.6 . . ?
C1_2 C8A_2 C4A_2 119.1 . . ?
C8_2 C8A_2 C1_2 121.9 . . ?
C8_2 C8A_2 C4A_2 119.0 . . ?
O019 C1_3 C2_3 124.6(6) . . ?
O019 C1_3 C8A_3 114.7(6) . . ?
C2_3 C1_3 C8A_3 120.6 . . ?
C1_3 C2_3 H2_3 119.9 . . ?
C1_3 C2_3 C3_3 120.2 . . ?
C3_3 C2_3 H2_3 119.9 . . ?
C2_3 C3_3 C276 122.6(10) . . ?
N4_3 C3_3 C276 114.8(10) . . ?
N4_3 C3_3 C2_3 120.4 . . ?
C3_3 N4_3 C4A_3 120.7 . . ?
N4_3 C4A_3 C5_3 121.9 . . ?
N4_3 C4A_3 C8A_3 119.0 . . ?
C5_3 C4A_3 C8A_3 119.2 . . ?
F029 C5_3 C4A_3 113.5(6) . . ?
F029 C5_3 C6_3 125.3(6) . . ?
C6_3 C5_3 C4A_3 120.6 . . ?
N055 C6_3 C7_3 118.5(9) . . ?
C5_3 C6_3 N055 121.1(9) . . ?
C5_3 C6_3 C7_3 120.2 . . ?
C6_3 C7_3 H7_3 119.8 . . ?
C8_3 C7_3 C6_3 120.3 . . ?
C8_3 C7_3 H7_3 119.8 . . ?
C7_3 C8_3 H8_3 119.6 . . ?
C7_3 C8_3 C8A_3 120.7 . . ?
C8A_3 C8_3 H8_3 119.6 . . ?
C1_3 C8A_3 C4A_3 119.2 . . ?
C8_3 C8A_3 C1_3 121.8 . . ?
C8_3 C8A_3 C4A_3 119.0 . . ?
O064 C1_4 C2_4 124.4(8) . . ?
O064 C1_4 C8A_4 114.8(8) . . ?
C2_4 C1_4 C8A_4 120.7 . . ?
C1_4 C2_4 H2_4 119.9 . . ?
C1_4 C2_4 C3_4 120.2 . . ?
C3_4 C2_4 H2_4 119.9 . . ?
C247 C3_4 C2_4 122.3(10) . . ?
N4_4 C3_4 C247 117.3(10) . . ?
N4_4 C3_4 C2_4 120.3 . . ?
C3_4 N4_4 C4A_4 120.7 . . ?
N4_4 C4A_4 C5_4 121.9 . . ?
N4_4 C4A_4 C8A_4 119.0 . . ?
C5_4 C4A_4 C8A_4 119.1 . . ?
F009 C5_4 C4A_4 116.5(6) . . ?
F009 C5_4 C6_4 122.9(6) . . ?
C6_4 C5_4 C4A_4 120.6 . . ?
N094 C6_4 C7_4 125.8(8) . . ?
C5_4 C6_4 N094 113.1(8) . . ?
C5_4 C6_4 C7_4 120.2 . . ?
C6_4 C7_4 H7_4 119.8 . . ?
C8_4 C7_4 C6_4 120.3 . . ?
C8_4 C7_4 H7_4 119.8 . . ?
C7_4 C8_4 H8_4 119.7 . . ?
C7_4 C8_4 C8A_4 120.7 . . ?
C8A_4 C8_4 H8_4 119.7 . . ?
C1_4 C8A_4 C4A_4 119.1 . . ?
C8_4 C8A_4 C1_4 121.9 . . ?
C8_4 C8A_4 C4A_4 119.0 . . ?
O089 C1_5 C2_5 121.8(8) . . ?
O089 C1_5 C8A_5 117.5(8) . . ?
C2_5 C1_5 C8A_5 120.7 . . ?
C1_5 C2_5 H2_5 119.9 . . ?
C1_5 C2_5 C3_5 120.2 . . ?
C3_5 C2_5 H2_5 119.9 . . ?
C056 C3_5 C2_5 123.3(10) . . ?
N4_5 C3_5 C056 116.2(10) . . ?
N4_5 C3_5 C2_5 120.3 . . ?
C3_5 N4_5 C4A_5 120.7 . . ?
N4_5 C4A_5 C5_5 121.9 . . ?
N4_5 C4A_5 C8A_5 119.0 . . ?
C5_5 C4A_5 C8A_5 119.1 . . ?
F001 C5_5 C4A_5 115.7(6) . . ?
F001 C5_5 C6_5 123.4(6) . . ?
C6_5 C5_5 C4A_5 120.6 . . ?
N078 C6_5 C7_5 119.6(8) . . ?
C5_5 C6_5 N078 120.0(8) . . ?
C5_5 C6_5 C7_5 120.2 . . ?
C6_5 C7_5 H7_5 119.8 . . ?
C8_5 C7_5 C6_5 120.4 . . ?
C8_5 C7_5 H7_5 119.8 . . ?
C7_5 C8_5 H8_5 119.7 . . ?
C7_5 C8_5 C8A_5 120.7 . . ?
C8A_5 C8_5 H8_5 119.7 . . ?
C1_5 C8A_5 C4A_5 119.1 . . ?
C8_5 C8A_5 C1_5 121.9 . . ?
C8_5 C8A_5 C4A_5 119.0 . . ?
O028 C1_6 C2_6 122.9(7) . . ?
O028 C1_6 C8A_6 116.5(7) . . ?
C2_6 C1_6 C8A_6 120.6 . . ?
C1_6 C2_6 H2_6 119.9 . . ?
C1_6 C2_6 C3_6 120.2 . . ?
C3_6 C2_6 H2_6 119.9 . . ?
C249 C3_6 C2_6 126.1(10) . . ?
N4_6 C3_6 C249 113.4(10) . . ?
N4_6 C3_6 C2_6 120.3 . . ?
C3_6 N4_6 C4A_6 120.7 . . ?
N4_6 C4A_6 C5_6 121.9 . . ?
N4_6 C4A_6 C8A_6 119.0 . . ?
C5_6 C4A_6 C8A_6 119.1 . . ?
F010 C5_6 C4A_6 116.2(6) . . ?
F010 C5_6 C6_6 123.1(6) . . ?
C6_6 C5_6 C4A_6 120.7 . . ?
N088 C6_6 C7_6 125.2(8) . . ?
C5_6 C6_6 N088 114.2(8) . . ?
C5_6 C6_6 C7_6 120.2 . . ?
C6_6 C7_6 H7_6 119.8 . . ?
C8_6 C7_6 C6_6 120.3 . . ?
C8_6 C7_6 H7_6 119.8 . . ?
C7_6 C8_6 H8_6 119.6 . . ?
C7_6 C8_6 C8A_6 120.7 . . ?
C8A_6 C8_6 H8_6 119.6 . . ?
C1_6 C8A_6 C4A_6 119.1 . . ?
C8_6 C8A_6 C1_6 121.9 . . ?
C8_6 C8A_6 C4A_6 119.0 . . ?
O101 C1_7 C2_7 122.6(7) . . ?
O101 C1_7 C8A_7 116.7(7) . . ?
C2_7 C1_7 C8A_7 120.6 . . ?
C1_7 C2_7 H2_7 119.9 . . ?
C1_7 C2_7 C3_7 120.2 . . ?
C3_7 C2_7 H2_7 119.9 . . ?
C2_7 C3_7 C259 124.1(10) . . ?
N4_7 C3_7 C259 115.6(10) . . ?
N4_7 C3_7 C2_7 120.3 . . ?
C3_7 N4_7 C4A_7 120.8 . . ?
N4_7 C4A_7 C5_7 121.9 . . ?
N4_7 C4A_7 C8A_7 118.9 . . ?
C5_7 C4A_7 C8A_7 119.2 . . ?
F007 C5_7 C4A_7 115.9(6) . . ?
F007 C5_7 C6_7 123.4(6) . . ?
C6_7 C5_7 C4A_7 120.6 . . ?
N042 C6_7 C5_7 111.5(8) . . ?
N042 C6_7 C7_7 128.2(8) . . ?
C5_7 C6_7 C7_7 120.2 . . ?
C6_7 C7_7 H7_7 119.9 . . ?
C8_7 C7_7 C6_7 120.3 . . ?
C8_7 C7_7 H7_7 119.9 . . ?
C7_7 C8_7 H8_7 119.6 . . ?
C7_7 C8_7 C8A_7 120.8 . . ?
C8A_7 C8_7 H8_7 119.6 . . ?
C1_7 C8A_7 C4A_7 119.2 . . ?
C8_7 C8A_7 C1_7 121.9 . . ?
C8_7 C8A_7 C4A_7 118.9 . . ?
O067 C1_8 C2_8 124.2(7) . . ?
O067 C1_8 C8A_8 115.0(7) . . ?
C2_8 C1_8 C8A_8 120.7 . . ?
C1_8 C2_8 H2_8 119.9 . . ?
C1_8 C2_8 C3_8 120.2 . . ?
C3_8 C2_8 H2_8 119.9 . . ?
C2_8 C3_8 C124 123.5(9) . . ?
N4_8 C3_8 C124 116.1(9) . . ?
N4_8 C3_8 C2_8 120.3 . . ?
C3_8 N4_8 C4A_8 120.8 . . ?
N4_8 C4A_8 C5_8 121.9 . . ?
N4_8 C4A_8 C8A_8 119.0 . . ?
C5_8 C4A_8 C8A_8 119.2 . . ?
F003 C5_8 C4A_8 116.1(5) . . ?
F003 C5_8 C6_8 123.3(5) . . ?
C6_8 C5_8 C4A_8 120.6 . . ?
C5_8 C6_8 N 112.1(8) . . ?
C5_8 C6_8 C7_8 120.2 . . ?
C7_8 C6_8 N 127.5(8) . . ?
C6_8 C7_8 H7_8 119.8 . . ?
C8_8 C7_8 C6_8 120.3 . . ?
C8_8 C7_8 H7_8 119.8 . . ?
C7_8 C8_8 H8_8 119.6 . . ?
C7_8 C8_8 C8A_8 120.7 . . ?
C8A_8 C8_8 H8_8 119.6 . . ?
C1_8 C8A_8 C4A_8 119.1 . . ?
C8_8 C8A_8 C1_8 121.9 . . ?
C8_8 C8A_8 C4A_8 119.0 . . ?
O030 C1_9 C2_9 122.9(7) . . ?
O030 C1_9 C8A_9 116.5(7) . . ?
C2_9 C1_9 C8A_9 120.6 . . ?
C1_9 C2_9 H2_9 119.9 . . ?
C1_9 C2_9 C3_9 120.2 . . ?
C3_9 C2_9 H2_9 119.9 . . ?
C2_9 C3_9 C355 124.6(10) . . ?
N4_9 C3_9 C355 113.9(10) . . ?
N4_9 C3_9 C2_9 120.3 . . ?
C3_9 N4_9 C4A_9 120.7 . . ?
N4_9 C4A_9 C5_9 121.9 . . ?
N4_9 C4A_9 C8A_9 119.0 . . ?
C5_9 C4A_9 C8A_9 119.1 . . ?
F005 C5_9 C4A_9 112.8(6) . . ?
F005 C5_9 C6_9 125.9(6) . . ?
C6_9 C5_9 C4A_9 120.6 . . ?
N040 C6_9 C7_9 123.0(8) . . ?
C5_9 C6_9 N040 116.8(8) . . ?
C5_9 C6_9 C7_9 120.2 . . ?
C6_9 C7_9 H7_9 119.8 . . ?
C8_9 C7_9 C6_9 120.4 . . ?
C8_9 C7_9 H7_9 119.8 . . ?
C7_9 C8_9 H8_9 119.6 . . ?
C7_9 C8_9 C8A_9 120.7 . . ?
C8A_9 C8_9 H8_9 119.6 . . ?
C1_9 C8A_9 C4A_9 119.1 . . ?
C8_9 C8A_9 C1_9 121.9 . . ?
C8_9 C8A_9 C4A_9 119.0 . . ?
O139 C1_10 C2_10 124.8(8) . . ?
O139 C1_10 C8A_10 114.4(8) . . ?
C2_10 C1_10 C8A_10 120.6 . . ?
C1_10 C2_10 H2_10 119.9 . . ?
C1_10 C2_10 C3_10 120.2 . . ?
C3_10 C2_10 H2_10 119.9 . . ?
C2_10 C3_10 C3 123.8(10) . . ?
N4_10 C3_10 C3 115.7(10) . . ?
N4_10 C3_10 C2_10 120.3 . . ?
C3_10 N4_10 C4A_10 120.7 . . ?
N4_10 C4A_10 C5_10 121.9 . . ?
N4_10 C4A_10 C8A_10 119.0 . . ?
C5_10 C4A_10 C8A_10 119.2 . . ?
F017 C5_10 C4A_10 115.9(6) . . ?
F017 C5_10 C6_10 123.5(6) . . ?
C6_10 C5_10 C4A_10 120.6 . . ?
N135 C6_10 C5_10 113.3(9) . . ?
N135 C6_10 C7_10 125.9(9) . . ?
C5_10 C6_10 C7_10 120.2 . . ?
C6_10 C7_10 H7_10 119.8 . . ?
C8_10 C7_10 C6_10 120.3 . . ?
C8_10 C7_10 H7_10 119.8 . . ?
C7_10 C8_10 H8_10 119.6 . . ?
C7_10 C8_10 C8A_10 120.7 . . ?
C8A_10 C8_10 H8_10 119.6 . . ?
C1_10 C8A_10 C4A_10 119.2 . . ?
C8_10 C8A_10 C1_10 121.9 . . ?
C8_10 C8A_10 C4A_10 118.9 . . ?
O325 C1_11 C8A_11 115.0(9) . . ?
C2_11 C1_11 O325 124.3(9) . . ?
C2_11 C1_11 C8A_11 120.6 . . ?
C1_11 C2_11 H2_11 119.9 . . ?
C1_11 C2_11 C3_11 120.2 . . ?
C3_11 C2_11 H2_11 119.9 . . ?
C283 C3_11 C2_11 122.9(13) . . ?
C283 C3_11 N4_11 116.6(13) . . ?
N4_11 C3_11 C2_11 120.4 . . ?
C3_11 N4_11 C4A_11 120.7 . . ?
N4_11 C4A_11 C5_11 121.9 . . ?
N4_11 C4A_11 C8A_11 118.9 . . ?
C5_11 C4A_11 C8A_11 119.2 . . ?
F013 C5_11 C4A_11 114.8(8) . . ?
F013 C5_11 C6_11 124.3(8) . . ?
C6_11 C5_11 C4A_11 120.6 . . ?
N126 C6_11 C7_11 118.9(10) . . ?
C5_11 C6_11 N126 120.8(10) . . ?
C5_11 C6_11 C7_11 120.2 . . ?
C6_11 C7_11 H7_11 119.8 . . ?
C8_11 C7_11 C6_11 120.3 . . ?
C8_11 C7_11 H7_11 119.8 . . ?
C7_11 C8_11 H8_11 119.7 . . ?
C7_11 C8_11 C8A_11 120.7 . . ?
C8A_11 C8_11 H8_11 119.7 . . ?
C1_11 C8A_11 C4A_11 119.2 . . ?
C8_11 C8A_11 C1_11 121.8 . . ?
C8_11 C8A_11 C4A_11 119.0 . . ?
O128 C1_12 C2_12 124.6(9) . . ?
O128 C1_12 C8A_12 114.7(9) . . ?
C2_12 C1_12 C8A_12 120.7 . . ?
C1_12 C2_12 H2_12 119.9 . . ?
C1_12 C2_12 C3_12 120.2 . . ?
C3_12 C2_12 H2_12 119.9 . . ?
C2_12 C3_12 C146 124.0(14) . . ?
N4_12 C3_12 C146 115.6(14) . . ?
N4_12 C3_12 C2_12 120.3 . . ?
C3_12 N4_12 C4A_12 120.8 . . ?
N4_12 C4A_12 C5_12 121.9 . . ?
N4_12 C4A_12 C8A_12 119.0 . . ?
C5_12 C4A_12 C8A_12 119.1 . . ?
F054 C5_12 C4A_12 115.8(8) . . ?
F054 C5_12 C6_12 123.5(8) . . ?
C6_12 C5_12 C4A_12 120.7 . . ?
C5_12 C6_12 N176 113.0(10) . . ?
C5_12 C6_12 C7_12 120.1 . . ?
C7_12 C6_12 N176 126.6(10) . . ?
C6_12 C7_12 H7_12 119.8 . . ?
C8_12 C7_12 C6_12 120.4 . . ?
C8_12 C7_12 H7_12 119.8 . . ?
C7_12 C8_12 H8_12 119.7 . . ?
C7_12 C8_12 C8A_12 120.7 . . ?
C8A_12 C8_12 H8_12 119.7 . . ?
C1_12 C8A_12 C4A_12 119.1 . . ?
C8_12 C8A_12 C1_12 121.8 . . ?
C8_12 C8A_12 C4A_12 119.0 . . ?
O211 C1_13 C2_13 121.2(11) . . ?
O211 C1_13 C8A_13 118.2(11) . . ?
C2_13 C1_13 C8A_13 120.6 . . ?
C1_13 C2_13 H2_13 119.9 . . ?
C1_13 C2_13 C3_13 120.2 . . ?
C3_13 C2_13 H2_13 119.9 . . ?
C2_13 C3_13 C7 128.1(13) . . ?
N4_13 C3_13 C7 111.4(13) . . ?
N4_13 C3_13 C2_13 120.4 . . ?
C3_13 N4_13 C4A_13 120.7 . . ?
N4_13 C4A_13 C5_13 121.9 . . ?
N4_13 C4A_13 C8A_13 119.0 . . ?
C5_13 C4A_13 C8A_13 119.1 . . ?
F025 C5_13 C4A_13 116.5(7) . . ?
F025 C5_13 C6_13 122.8(7) . . ?
C6_13 C5_13 C4A_13 120.7 . . ?
C5_13 C6_13 N231 114.9(10) . . ?
C5_13 C6_13 C7_13 120.2 . . ?
C7_13 C6_13 N231 124.6(9) . . ?
C6_13 C7_13 H7_13 119.8 . . ?
C8_13 C7_13 C6_13 120.3 . . ?
C8_13 C7_13 H7_13 119.8 . . ?
C7_13 C8_13 H8_13 119.6 . . ?
C7_13 C8_13 C8A_13 120.7 . . ?
C8A_13 C8_13 H8_13 119.6 . . ?
C1_13 C8A_13 C4A_13 119.2 . . ?
C8_13 C8A_13 C1_13 121.9 . . ?
C8_13 C8A_13 C4A_13 119.0 . . ?
O279 C1_14 C2_14 123.8(10) . . ?
O279 C1_14 C8A_14 115.6(10) . . ?
C2_14 C1_14 C8A_14 120.6 . . ?
C1_14 C2_14 H2_14 119.9 . . ?
C1_14 C2_14 C3_14 120.2 . . ?
C3_14 C2_14 H2_14 119.9 . . ?
C2_14 C3_14 C4 122.8(12) . . ?
N4_14 C3_14 C4 116.8(12) . . ?
N4_14 C3_14 C2_14 120.3 . . ?
C3_14 N4_14 C4A_14 120.7 . . ?
N4_14 C4A_14 C5_14 121.9 . . ?
N4_14 C4A_14 C8A_14 119.0 . . ?
C5_14 C4A_14 C8A_14 119.1 . . ?
F011 C5_14 C4A_14 115.7(7) . . ?
F011 C5_14 C6_14 123.6(7) . . ?
C6_14 C5_14 C4A_14 120.7 . . ?
N093 C6_14 C5_14 113.4(9) . . ?
N093 C6_14 C7_14 126.3(9) . . ?
C5_14 C6_14 C7_14 120.2 . . ?
C6_14 C7_14 H7_14 119.8 . . ?
C8_14 C7_14 C6_14 120.4 . . ?
C8_14 C7_14 H7_14 119.8 . . ?
C7_14 C8_14 H8_14 119.7 . . ?
C7_14 C8_14 C8A_14 120.7 . . ?
C8A_14 C8_14 H8_14 119.7 . . ?
C1_14 C8A_14 C4A_14 119.1 . . ?
C8_14 C8A_14 C1_14 121.8 . . ?
C8_14 C8A_14 C4A_14 119.0 . . ?
O120 C1_15 C2_15 122.5(8) . . ?
O120 C1_15 C8A_15 116.8(8) . . ?
C2_15 C1_15 C8A_15 120.7 . . ?
C1_15 C2_15 H2_15 119.9 . . ?
C1_15 C2_15 C3_15 120.2 . . ?
C3_15 C2_15 H2_15 119.9 . . ?
C2_15 C3_15 C227 124.9(10) . . ?
N4_15 C3_15 C227 114.8(10) . . ?
N4_15 C3_15 C2_15 120.3 . . ?
C3_15 N4_15 C4A_15 120.7 . . ?
N4_15 C4A_15 C5_15 121.8 . . ?
N4_15 C4A_15 C8A_15 119.0 . . ?
C8A_15 C4A_15 C5_15 119.1 . . ?
F020 C5_15 C4A_15 114.5(6) . . ?
F020 C5_15 C6_15 124.5(6) . . ?
C6_15 C5_15 C4A_15 120.6 . . ?
N213 C6_15 C7_15 126.1(9) . . ?
C5_15 C6_15 N213 112.7(9) . . ?
C5_15 C6_15 C7_15 120.2 . . ?
C6_15 C7_15 H7_15 119.8 . . ?
C8_15 C7_15 C6_15 120.4 . . ?
C8_15 C7_15 H7_15 119.8 . . ?
C7_15 C8_15 H8_15 119.6 . . ?
C7_15 C8_15 C8A_15 120.7 . . ?
C8A_15 C8_15 H8_15 119.6 . . ?
C1_15 C8A_15 C4A_15 119.1 . . ?
C8_15 C8A_15 C1_15 121.9 . . ?
C8_15 C8A_15 C4A_15 119.0 . . ?
O027 C1_16 C2_16 121.5(6) . . ?
O027 C1_16 C8A_16 117.8(6) . . ?
C2_16 C1_16 C8A_16 120.7 . . ?
C1_16 C2_16 H2_16 119.9 . . ?
C1_16 C2_16 C3_16 120.2 . . ?
C3_16 C2_16 H2_16 119.9 . . ?
C208 C3_16 C2_16 123.6(10) . . ?
N4_16 C3_16 C208 116.1(10) . . ?
N4_16 C3_16 C2_16 120.3 . . ?
C3_16 N4_16 C4A_16 120.7 . . ?
N4_16 C4A_16 C5_16 121.8 . . ?
N4_16 C4A_16 C8A_16 119.0 . . ?
C5_16 C4A_16 C8A_16 119.2 . . ?
F004 C5_16 C4A_16 115.3(6) . . ?
F004 C5_16 C6_16 124.1(6) . . ?
C6_16 C5_16 C4A_16 120.7 . . ?
N038 C6_16 C7_16 116.8(8) . . ?
C5_16 C6_16 N038 122.8(8) . . ?
C5_16 C6_16 C7_16 120.2 . . ?
C6_16 C7_16 H7_16 119.9 . . ?
C8_16 C7_16 C6_16 120.2 . . ?
C8_16 C7_16 H7_16 119.9 . . ?
C7_16 C8_16 H8_16 119.6 . . ?
C7_16 C8_16 C8A_16 120.8 . . ?
C8A_16 C8_16 H8_16 119.6 . . ?
C1_16 C8A_16 C4A_16 119.1 . . ?
C8_16 C8A_16 C1_16 121.9 . . ?
C8_16 C8A_16 C4A_16 118.9 . . ?
O018 C1_17 C2_17 122.1(6) . . ?
O018 C1_17 C8A_17 117.2(6) . . ?
C2_17 C1_17 C8A_17 120.6 . . ?
C1_17 C2_17 H2_17 119.9 . . ?
C1_17 C2_17 C3_17 120.2 . . ?
C3_17 C2_17 H2_17 119.9 . . ?
C2_17 C3_17 C161 121.6(10) . . ?
N4_17 C3_17 C161 117.5(10) . . ?
N4_17 C3_17 C2_17 120.3 . . ?
C3_17 N4_17 C4A_17 120.7 . . ?
N4_17 C4A_17 C5_17 121.9 . . ?
N4_17 C4A_17 C8A_17 119.0 . . ?
C5_17 C4A_17 C8A_17 119.1 . . ?
F015 C5_17 C4A_17 114.7(6) . . ?
F015 C5_17 C6_17 124.6(6) . . ?
C6_17 C5_17 C4A_17 120.6 . . ?
N084 C6_17 C5_17 112.1(8) . . ?
N084 C6_17 C7_17 126.8(8) . . ?
C5_17 C6_17 C7_17 120.2 . . ?
C6_17 C7_17 H7_17 119.8 . . ?
C8_17 C7_17 C6_17 120.3 . . ?
C8_17 C7_17 H7_17 119.8 . . ?
C7_17 C8_17 H8_17 119.6 . . ?
C7_17 C8_17 C8A_17 120.8 . . ?
C8A_17 C8_17 H8_17 119.6 . . ?
C1_17 C8A_17 C4A_17 119.1 . . ?
C8_17 C8A_17 C1_17 121.9 . . ?
C8_17 C8A_17 C4A_17 118.9 . . ?
O061 C1_18 C2_18 124.0(7) . . ?
O061 C1_18 C8A_18 115.3(7) . . ?
C2_18 C1_18 C8A_18 120.7 . . ?
C1_18 C2_18 H2_18 119.9 . . ?
C1_18 C2_18 C3_18 120.2 . . ?
C3_18 C2_18 H2_18 119.9 . . ?
C2_18 C3_18 C191 123.3(10) . . ?
N4_18 C3_18 C191 115.9(10) . . ?
N4_18 C3_18 C2_18 120.3 . . ?
C3_18 N4_18 C4A_18 120.7 . . ?
N4_18 C4A_18 C5_18 121.9 . . ?
N4_18 C4A_18 C8A_18 119.0 . . ?
C5_18 C4A_18 C8A_18 119.1 . . ?
F002 C5_18 C4A_18 113.5(6) . . ?
F002 C5_18 C6_18 125.0(6) . . ?
C6_18 C5_18 C4A_18 120.7 . . ?
N023 C6_18 C5_18 119.7(8) . . ?
N023 C6_18 C7_18 120.0(8) . . ?
C5_18 C6_18 C7_18 120.2 . . ?
C6_18 C7_18 H7_18 119.8 . . ?
C8_18 C7_18 C6_18 120.3 . . ?
C8_18 C7_18 H7_18 119.8 . . ?
C7_18 C8_18 H8_18 119.7 . . ?
C7_18 C8_18 C8A_18 120.7 . . ?
C8A_18 C8_18 H8_18 119.7 . . ?
C1_18 C8A_18 C4A_18 119.1 . . ?
C8_18 C8A_18 C1_18 121.9 . . ?
C8_18 C8A_18 C4A_18 119.0 . . ?
O068 C1_19 C2_19 124.0(7) . . ?
O068 C1_19 C8A_19 115.1(7) . . ?
C2_19 C1_19 C8A_19 120.7 . . ?
C1_19 C2_19 H2_19 119.9 . . ?
C1_19 C2_19 C3_19 120.2 . . ?
C3_19 C2_19 H2_19 119.9 . . ?
C2_19 C3_19 C103 123.6(10) . . ?
N4_19 C3_19 C103 115.3(9) . . ?
N4_19 C3_19 C2_19 120.3 . . ?
C3_19 N4_19 C4A_19 120.7 . . ?
N4_19 C4A_19 C5_19 121.9 . . ?
N4_19 C4A_19 C8A_19 119.0 . . ?
C5_19 C4A_19 C8A_19 119.1 . . ?
F006 C5_19 C4A_19 114.6(6) . . ?
F006 C5_19 C6_19 124.6(6) . . ?
C6_19 C5_19 C4A_19 120.7 . . ?
N045 C6_19 C5_19 114.9(8) . . ?
N045 C6_19 C7_19 124.9(8) . . ?
C5_19 C6_19 C7_19 120.1 . . ?
C6_19 C7_19 H7_19 119.8 . . ?
C8_19 C7_19 C6_19 120.3 . . ?
C8_19 C7_19 H7_19 119.8 . . ?
C7_19 C8_19 H8_19 119.6 . . ?
C7_19 C8_19 C8A_19 120.7 . . ?
C8A_19 C8_19 H8_19 119.6 . . ?
C1_19 C8A_19 C4A_19 119.1 . . ?
C8_19 C8A_19 C1_19 121.9 . . ?
C8_19 C8A_19 C4A_19 119.0 . . ?
O122 C1_20 C2_20 122.7(8) . . ?
O122 C1_20 C8A_20 116.5(8) . . ?
C2_20 C1_20 C8A_20 120.7 . . ?
C1_20 C2_20 H2_20 119.9 . . ?
C1_20 C2_20 C3_20 120.1 . . ?
C3_20 C2_20 H2_20 119.9 . . ?
C371 C3_20 C2_20 125.6(11) . . ?
N4_20 C3_20 C371 114.0(11) . . ?
N4_20 C3_20 C2_20 120.4 . . ?
C3_20 N4_20 C4A_20 120.7 . . ?
N4_20 C4A_20 C5_20 121.9 . . ?
N4_20 C4A_20 C8A_20 119.0 . . ?
C5_20 C4A_20 C8A_20 119.1 . . ?
F014 C5_20 C4A_20 116.0(6) . . ?
F014 C5_20 C6_20 123.3(6) . . ?
C6_20 C5_20 C4A_20 120.7 . . ?
N278 C6_20 C5_20 112.1(10) . . ?
N278 C6_20 C7_20 127.7(10) . . ?
C5_20 C6_20 C7_20 120.2 . . ?
C6_20 C7_20 H7_20 119.9 . . ?
C8_20 C7_20 C6_20 120.3 . . ?
C8_20 C7_20 H7_20 119.9 . . ?
C7_20 C8_20 H8_20 119.6 . . ?
C7_20 C8_20 C8A_20 120.8 . . ?
C8A_20 C8_20 H8_20 119.6 . . ?
C1_20 C8A_20 C4A_20 119.0 . . ?
C8_20 C8A_20 C1_20 121.9 . . ?
C8_20 C8A_20 C4A_20 119.0 . . ?
O2 C1_21 C2_21 120.3(13) . . ?
O2 C1_21 C8A_21 119.0(13) . . ?
C2_21 C1_21 C8A_21 120.6 . . ?
C1_21 C2_21 H2_21 119.9 . . ?
C1_21 C2_21 C3_21 120.2 . . ?
C3_21 C2_21 H2_21 119.9 . . ?
C2_21 C3_21 C349 125.6(12) . . ?
N4_21 C3_21 C349 114.0(12) . . ?
N4_21 C3_21 C2_21 120.4 . . ?
C3_21 N4_21 C4A_21 120.7 . . ?
N4_21 C4A_21 C5_21 121.9 . . ?
N4_21 C4A_21 C8A_21 118.9 . . ?
C5_21 C4A_21 C8A_21 119.2 . . ?
F021 C5_21 C4A_21 115.8(8) . . ?
F021 C5_21 C6_21 123.5(8) . . ?
C6_21 C5_21 C4A_21 120.6 . . ?
C5_21 C6_21 N218 114.3(10) . . ?
C5_21 C6_21 C7_21 120.2 . . ?
C7_21 C6_21 N218 125.3(10) . . ?
C6_21 C7_21 H7_21 119.8 . . ?
C8_21 C7_21 C6_21 120.3 . . ?
C8_21 C7_21 H7_21 119.8 . . ?
C7_21 C8_21 H8_21 119.7 . . ?
C7_21 C8_21 C8A_21 120.7 . . ?
C8A_21 C8_21 H8_21 119.7 . . ?
C1_21 C8A_21 C4A_21 119.2 . . ?
C8_21 C8A_21 C1_21 121.8 . . ?
C8_21 C8A_21 C4A_21 119.0 . . ?
O389 C1_22 C2_22 122.7(12) . . ?
O389 C1_22 C8A_22 116.2(12) . . ?
C2_22 C1_22 C8A_22 120.6 . . ?
C1_22 C2_22 H2_22 119.9 . . ?
C1_22 C2_22 C3_22 120.2 . . ?
C3_22 C2_22 H2_22 119.9 . . ?
C2_22 C3_22 C385 123.5(14) . . ?
N4_22 C3_22 C385 116.1(14) . . ?
N4_22 C3_22 C2_22 120.3 . . ?
C3_22 N4_22 C4A_22 120.7 . . ?
N4_22 C4A_22 C5_22 121.9 . . ?
N4_22 C4A_22 C8A_22 119.0 . . ?
C5_22 C4A_22 C8A_22 119.1 . . ?
F022 C5_22 C4A_22 114.6(7) . . ?
F022 C5_22 C6_22 124.2(7) . . ?
C6_22 C5_22 C4A_22 120.7 . . ?
N087 C6_22 C7_22 118.7(10) . . ?
C5_22 C6_22 N087 121.0(10) . . ?
C5_22 C6_22 C7_22 120.1 . . ?
C6_22 C7_22 H7_22 119.8 . . ?
C8_22 C7_22 C6_22 120.4 . . ?
C8_22 C7_22 H7_22 119.8 . . ?
C7_22 C8_22 H8_22 119.7 . . ?
C7_22 C8_22 C8A_22 120.7 . . ?
C8A_22 C8_22 H8_22 119.7 . . ?
C1_22 C8A_22 C4A_22 119.1 . . ?
C8_22 C8A_22 C1_22 121.9 . . ?
C8_22 C8A_22 C4A_22 119.0 . . ?
O269 C1_23 C2_23 123.7(8) . . ?
O269 C1_23 C8A_23 115.7(8) . . ?
C2_23 C1_23 C8A_23 120.6 . . ?
C1_23 C2_23 H2_23 119.9 . . ?
C1_23 C2_23 C3_23 120.2 . . ?
C3_23 C2_23 H2_23 119.9 . . ?
C2_23 C3_23 C322 120.6(12) . . ?
N4_23 C3_23 C322 118.3(12) . . ?
N4_23 C3_23 C2_23 120.3 . . ?
C3_23 N4_23 C4A_23 120.7 . . ?
N4_23 C4A_23 C5_23 121.9 . . ?
N4_23 C4A_23 C8A_23 119.0 . . ?
C5_23 C4A_23 C8A_23 119.1 . . ?
F012 C5_23 C4A_23 116.1(7) . . ?
F012 C5_23 C6_23 123.1(7) . . ?
C6_23 C5_23 C4A_23 120.7 . . ?
N192 C6_23 C7_23 126.1(10) . . ?
C5_23 C6_23 N192 112.6(10) . . ?
C5_23 C6_23 C7_23 120.2 . . ?
C6_23 C7_23 H7_23 119.9 . . ?
C8_23 C7_23 C6_23 120.3 . . ?
C8_23 C7_23 H7_23 119.9 . . ?
C7_23 C8_23 H8_23 119.7 . . ?
C7_23 C8_23 C8A_23 120.7 . . ?
C8A_23 C8_23 H8_23 119.7 . . ?
C1_23 C8A_23 C4A_23 119.2 . . ?
C8_23 C8A_23 C1_23 121.8 . . ?
C8_23 C8A_23 C4A_23 119.0 . . ?
O302 C1_24 C2_24 122.7(12) . . ?
O302 C1_24 C8A_24 116.4(12) . . ?
C2_24 C1_24 C8A_24 120.7 . . ?
C1_24 C2_24 H2_24 119.9 . . ?
C1_24 C2_24 C3_24 120.2 . . ?
C3_24 C2_24 H2_24 119.9 . . ?
C2_24 C3_24 C78 122.3(13) . . ?
N4_24 C3_24 C78 117.2(13) . . ?
N4_24 C3_24 C2_24 120.3 . . ?
C3_24 N4_24 C4A_24 120.7 . . ?
N4_24 C4A_24 C5_24 121.9 . . ?
N4_24 C4A_24 C8A_24 119.0 . . ?
C5_24 C4A_24 C8A_24 119.1 . . ?
F016 C5_24 C4A_24 115.7(8) . . ?
F016 C5_24 C6_24 123.6(8) . . ?
C6_24 C5_24 C4A_24 120.7 . . ?
N150 C6_24 C5_24 121.2(10) . . ?
N150 C6_24 C7_24 118.6(10) . . ?
C5_24 C6_24 C7_24 120.2 . . ?
C6_24 C7_24 H7_24 119.8 . . ?
C8_24 C7_24 C6_24 120.3 . . ?
C8_24 C7_24 H7_24 119.8 . . ?
C7_24 C8_24 H8_24 119.6 . . ?
C7_24 C8_24 C8A_24 120.7 . . ?
C8A_24 C8_24 H8_24 119.6 . . ?
C1_24 C8A_24 C4A_24 119.1 . . ?
C8_24 C8A_24 C1_24 121.9 . . ?
C8_24 C8A_24 C4A_24 119.0 . . ?
C2_25 C1_25 H1_25 120.3 . . ?
C2_25 C1_25 C6_25 119.4 . . ?
C6_25 C1_25 H1_25 120.3 . . ?
C1_25 C2_25 H2_25 119.7 . . ?
C3_25 C2_25 C1_25 120.5 . . ?
C3_25 C2_25 H2_25 119.7 . . ?
C2_25 C3_25 H3_25 120.1 . . ?
C2_25 C3_25 C4_25 119.9 . . ?
C4_25 C3_25 H3_25 120.1 . . ?
C3_25 C4_25 H4_25 119.8 . . ?
C3_25 C4_25 C5_25 120.4 . . ?
C5_25 C4_25 H4_25 119.8 . . ?
C4_25 C5_25 Cl21 128.1(14) . . ?
C4_25 C5_25 C6_25 119.9 . . ?
C6_25 C5_25 Cl21 111.7(14) . . ?
C1_25 C6_25 H6_25 120.1 . . ?
C5_25 C6_25 C1_25 119.9 . . ?
C5_25 C6_25 H6_25 120.1 . . ?
C2_26 C1_26 H1_26 120.3 . . ?
C2_26 C1_26 C6_26 119.4 . . ?
C6_26 C1_26 H1_26 120.3 . . ?
C1_26 C2_26 H2_26 119.7 . . ?
C3_26 C2_26 C1_26 120.5 . . ?
C3_26 C2_26 H2_26 119.7 . . ?
C2_26 C3_26 H3_26 120.1 . . ?
C2_26 C3_26 C4_26 119.9 . . ?
C4_26 C3_26 H3_26 120.1 . . ?
C3_26 C4_26 H4_26 119.8 . . ?
C3_26 C4_26 C5_26 120.4 . . ?
C5_26 C4_26 H4_26 119.8 . . ?
C4_26 C5_26 Cl02 116.4(16) . . ?
C4_26 C5_26 C6_26 119.9 . . ?
C6_26 C5_26 Cl02 123.6(16) . . ?
C1_26 C6_26 H6_26 120.1 . . ?
C5_26 C6_26 C1_26 119.9 . . ?
C5_26 C6_26 H6_26 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F001 C5_5 C6_5 N078 11.3(10) . . . . ?
F001 C5_5 C6_5 C7_5 -174.8(9) . . . . ?
F002 C5_18 C6_18 N023 15.3(10) . . . . ?
F002 C5_18 C6_18 C7_18 -169.3(9) . . . . ?
F003 C5_8 C6_8 N -4.3(9) . . . . ?
F003 C5_8 C6_8 C7_8 179.1(10) . . . . ?
F004 C5_16 C6_16 N038 -7.0(11) . . . . ?
F004 C5_16 C6_16 C7_16 178.7(11) . . . . ?
F005 C5_9 C6_9 N040 9.3(10) . . . . ?
F005 C5_9 C6_9 C7_9 -170.4(10) . . . . ?
F006 C5_19 C6_19 N045 -5.7(10) . . . . ?
F006 C5_19 C6_19 C7_19 176.6(9) . . . . ?
F007 C5_7 C6_7 N042 -0.4(10) . . . . ?
F007 C5_7 C6_7 C7_7 176.2(10) . . . . ?
F008 C5_2 C6_2 N079 -0.4(10) . . . . ?
F008 C5_2 C6_2 C7_2 -177.8(10) . . . . ?
F009 C5_4 C6_4 N094 -8.4(9) . . . . ?
F009 C5_4 C6_4 C7_4 -178.2(10) . . . . ?
F010 C5_6 C6_6 N088 7.9(10) . . . . ?
F010 C5_6 C6_6 C7_6 180.0(9) . . . . ?
F011 C5_14 C6_14 N093 -0.9(11) . . . . ?
F011 C5_14 C6_14 C7_14 -177.1(11) . . . . ?
F012 C5_23 C6_23 N192 -8.3(11) . . . . ?
F012 C5_23 C6_23 C7_23 -176.9(11) . . . . ?
F013 C5_11 C6_11 N126 -2.1(11) . . . . ?
F013 C5_11 C6_11 C7_11 173.5(10) . . . . ?
F014 C5_20 C6_20 N278 -0.5(11) . . . . ?
F014 C5_20 C6_20 C7_20 -179.2(11) . . . . ?
F015 C5_17 C6_17 N084 6.1(10) . . . . ?
F015 C5_17 C6_17 C7_17 175.6(9) . . . . ?
F016 C5_24 C6_24 N150 2.2(12) . . . . ?
F016 C5_24 C6_24 C7_24 179.4(12) . . . . ?
F017 C5_10 C6_10 N135 8.3(12) . . . . ?
F017 C5_10 C6_10 C7_10 -179.6(11) . . . . ?
O018 C1_17 C2_17 C3_17 179.4(10) . . . . ?
O018 C1_17 C8A_17 C4A_17 -179.4(10) . . . . ?
O018 C1_17 C8A_17 C8_17 0.5(10) . . . . ?
O019 C1_3 C2_3 C3_3 175.8(10) . . . . ?
O019 C1_3 C8A_3 C4A_3 -176.2(9) . . . . ?
O019 C1_3 C8A_3 C8_3 3.8(9) . . . . ?
F020 C5_15 C6_15 N213 -3.1(12) . . . . ?
F020 C5_15 C6_15 C7_15 -172.5(12) . . . . ?
F021 C5_21 C6_21 N218 3.0(12) . . . . ?
F021 C5_21 C6_21 C7_21 179.0(11) . . . . ?
F022 C5_22 C6_22 N087 2.7(12) . . . . ?
F022 C5_22 C6_22 C7_22 -172.4(12) . . . . ?
N023 C103 C3_19 C2_19 172.9(11) . . . . ?
N023 C103 C3_19 N4_19 -17.7(18) . . . . ?
N023 C6_18 C7_18 C8_18 175.5(10) . . . . ?
F025 C5_13 C6_13 N231 7.8(10) . . . . ?
F025 C5_13 C6_13 C7_13 -178.9(10) . . . . ?
Cl02 C5_26 C6_26 C1_26 177.5(15) . . . . ?
O027 C323 C369 C383 61(2) . . . . ?
O027 C323 C369 C418 -174(2) . . . . ?
O027 C1_16 C2_16 C3_16 179.7(11) . . . . ?
O027 C1_16 C8A_16 C4A_16 -179.7(11) . . . . ?
O027 C1_16 C8A_16 C8_16 0.4(11) . . . . ?
O028 C158 C195 C331 -65(2) . . . . ?
O028 C158 C195 C397 66(2) . . . . ?
O028 C1_6 C2_6 C3_6 178.8(11) . . . . ?
O028 C1_6 C8A_6 C4A_6 -178.8(10) . . . . ?
O028 C1_6 C8A_6 C8_6 1.1(10) . . . . ?
F029 C5_3 C6_3 N055 -15.4(10) . . . . ?
F029 C5_3 C6_3 C7_3 170.2(10) . . . . ?
O030 C201 C223 C398 -62(3) . . . . ?
O030 C201 C223 C406 175(2) . . . . ?
O030 C1_9 C2_9 C3_9 -178.6(11) . . . . ?
O030 C1_9 C8A_9 C4A_9 178.7(11) . . . . ?
O030 C1_9 C8A_9 C8_9 -1.3(11) . . . . ?
O031 C103 C3_19 C2_19 -7(2) . . . . ?
O031 C103 C3_19 N4_19 162.6(13) . . . . ?
O033 C124 C3_8 C2_8 -17(2) . . . . ?
O033 C124 C3_8 N4_8 159.7(14) . . . . ?
O036 C276 C3_3 C2_3 14(2) . . . . ?
O036 C276 C3_3 N4_3 176.6(15) . . . . ?
O037 C371 C3_20 C2_20 6(3) . . . . ?
O037 C371 C3_20 N4_20 -175.5(15) . . . . ?
N038 C161 C3_17 C2_17 -170.6(10) . . . . ?
N038 C161 C3_17 N4_17 17.4(16) . . . . ?
N038 C6_16 C7_16 C8_16 -174.6(11) . . . . ?
O039 C355 C3_9 C2_9 -10(3) . . . . ?
O039 C355 C3_9 N4_9 -177.6(16) . . . . ?
N040 C124 C3_8 C2_8 168.6(11) . . . . ?
N040 C124 C3_8 N4_8 -15.0(18) . . . . ?
N040 C6_9 C7_9 C8_9 -179.7(10) . . . . ?
O041 C247 C3_4 C2_4 -4(2) . . . . ?
O041 C247 C3_4 N4_4 172.9(13) . . . . ?
N042 C249 C3_6 C2_6 179.7(10) . . . . ?
N042 C249 C3_6 N4_6 4.2(18) . . . . ?
N042 C6_7 C7_7 C8_7 176.1(12) . . . . ?
F043 C5_1 C6_1 N292 1.6(11) . . . . ?
F043 C5_1 C6_1 C7_1 -171.3(11) . . . . ?
O044 C056 N088 C6_6 14(3) . . . . ?
O044 C056 C3_5 C2_5 3(2) . . . . ?
O044 C056 C3_5 N4_5 -172.6(12) . . . . ?
N045 C371 C3_20 C2_20 -175.1(11) . . . . ?
N045 C371 C3_20 N4_20 3(2) . . . . ?
N045 C6_19 C7_19 C8_19 -177.3(11) . . . . ?
O048 C4 C3_14 C2_14 0(3) . . . . ?
O048 C4 C3_14 N4_14 178.3(19) . . . . ?
O049 C249 C3_6 C2_6 1(2) . . . . ?
O049 C249 C3_6 N4_6 -174.8(14) . . . . ?
O052 C227 C3_15 C2_15 -1(3) . . . . ?
O052 C227 C3_15 N4_15 177.8(17) . . . . ?
O053 C321 C3_1 C2_1 -5(2) . . . . ?
O053 C321 C3_1 N4_1 178.1(14) . . . . ?
F054 C5_12 C6_12 N176 -2.6(12) . . . . ?
F054 C5_12 C6_12 C7_12 -177.7(11) . . . . ?
N055 C281 C3_2 C2_2 177.2(11) . . . . ?
N055 C281 C3_2 N4_2 1.4(19) . . . . ?
N055 C6_3 C7_3 C8_3 -174.5(9) . . . . ?
C056 N088 C6_6 C5_6 173.6(14) . . . . ?
C056 N088 C6_6 C7_6 2(2) . . . . ?
C056 C3_5 N4_5 C4A_5 175.1(10) . . . . ?
O058 C1_2 C2_2 C3_2 -176.6(12) . . . . ?
O058 C1_2 C8A_2 C4A_2 176.7(11) . . . . ?
O058 C1_2 C8A_2 C8_2 -3.3(11) . . . . ?
O061 C328 C429 C421 -59(3) . . . . ?
O061 C328 C429 C433 173(2) . . . . ?
O061 C1_18 C2_18 C3_18 179.4(11) . . . . ?
O061 C1_18 C8A_18 C4A_18 -179.4(10) . . . . ?
O061 C1_18 C8A_18 C8_18 0.6(10) . . . . ?
O064 C367 C436 C402 -68(3) . . . . ?
O064 C367 C436 C27 56(3) . . . . ?
O064 C1_4 C2_4 C3_4 -174.0(13) . . . . ?
O064 C1_4 C8A_4 C4A_4 174.6(12) . . . . ?
O064 C1_4 C8A_4 C8_4 -5.4(12) . . . . ?
O066 C208 N213 C6_15 2(3) . . . . ?
O066 C208 C3_16 C2_16 -10(2) . . . . ?
O066 C208 C3_16 N4_16 171.8(14) . . . . ?
O067 C304 C394 C424 37(4) . . . . ?
O067 C304 C394 C49 170(3) . . . . ?
O067 C1_8 C2_8 C3_8 177.1(12) . . . . ?
O067 C1_8 C8A_8 C4A_8 -177.3(11) . . . . ?
O067 C1_8 C8A_8 C8_8 2.6(11) . . . . ?
O068 C311 C357 C17 178(2) . . . . ?
O068 C311 C357 C46 49(3) . . . . ?
O068 C1_19 C2_19 C3_19 175.5(12) . . . . ?
O068 C1_19 C8A_19 C4A_19 -175.9(11) . . . . ?
O068 C1_19 C8A_19 C8_19 4.2(11) . . . . ?
O070 C322 C3_23 C2_23 0(2) . . . . ?
O070 C322 C3_23 N4_23 170.3(15) . . . . ?
N078 C247 C3_4 C2_4 175.4(11) . . . . ?
N078 C247 C3_4 N4_4 -8.0(18) . . . . ?
N078 C6_5 C7_5 C8_5 174.1(10) . . . . ?
N079 C321 C3_1 C2_1 172.2(11) . . . . ?
N079 C321 C3_1 N4_1 -4.7(18) . . . . ?
N079 C6_2 C7_2 C8_2 -177.0(12) . . . . ?
N084 C191 C3_18 C2_18 176.0(10) . . . . ?
N084 C191 C3_18 N4_18 3.7(17) . . . . ?
N084 C6_17 C7_17 C8_17 167.9(11) . . . . ?
N087 C322 C3_23 C2_23 175.0(10) . . . . ?
N087 C322 C3_23 N4_23 -15.0(17) . . . . ?
N087 C6_22 C7_22 C8_22 -175.1(11) . . . . ?
N088 C056 C3_5 C2_5 -172.8(10) . . . . ?
N088 C056 C3_5 N4_5 12.0(17) . . . . ?
N088 C6_6 C7_6 C8_6 171.3(10) . . . . ?
O089 C370 C30 C64 -76(2) . . . . ?
O089 C370 C30 C157 64(4) . . . . ?
O089 C1_5 C2_5 C3_5 -177.9(12) . . . . ?
O089 C1_5 C8A_5 C4A_5 178.0(12) . . . . ?
O089 C1_5 C8A_5 C8_5 -2.0(12) . . . . ?
O090 C3 C3_10 C2_10 17(3) . . . . ?
O090 C3 C3_10 N4_10 -157.3(16) . . . . ?
O091 C281 C3_2 C2_2 1(2) . . . . ?
O091 C281 C3_2 N4_2 -175.2(14) . . . . ?
O092 C191 C3_18 C2_18 -4(2) . . . . ?
O092 C191 C3_18 N4_18 -176.5(13) . . . . ?
N093 C227 C3_15 C2_15 179.6(11) . . . . ?
N093 C227 C3_15 N4_15 -1.5(19) . . . . ?
N093 C6_14 C7_14 C8_14 -175.6(13) . . . . ?
N094 C276 C3_3 C2_3 -171.2(10) . . . . ?
N094 C276 C3_3 N4_3 -8.2(18) . . . . ?
N094 C6_4 C7_4 C8_4 -168.3(11) . . . . ?
O101 C1_7 C2_7 C3_7 176.7(12) . . . . ?
O101 C1_7 C8A_7 C4A_7 -176.8(11) . . . . ?
O101 C1_7 C8A_7 C8_7 3.2(11) . . . . ?
C103 N023 C6_18 C5_18 39.5(19) . . . . ?
C103 N023 C6_18 C7_18 -135.9(14) . . . . ?
C103 C3_19 N4_19 C4A_19 -170.1(11) . . . . ?
O107 C161 C3_17 C2_17 11.7(19) . . . . ?
O107 C161 C3_17 N4_17 -160.2(12) . . . . ?
O108 C204 C324 C437 -176.6(19) . . . . ?
O108 C204 C324 C445 57(3) . . . . ?
O108 C1_1 C2_1 C3_1 -177.0(12) . . . . ?
O108 C1_1 C8A_1 C4A_1 177.2(11) . . . . ?
O108 C1_1 C8A_1 C8_1 -2.8(11) . . . . ?
O120 C299 C415 C392 55(3) . . . . ?
O120 C299 C415 C448 177(3) . . . . ?
O120 C1_15 C2_15 C3_15 -179.8(13) . . . . ?
O120 C1_15 C8A_15 C4A_15 179.8(12) . . . . ?
O120 C1_15 C8A_15 C8_15 -0.2(12) . . . . ?
O122 C380 C403 C390 58(3) . . . . ?
O122 C380 C403 C9 179(2) . . . . ?
O122 C1_20 C2_20 C3_20 179.3(13) . . . . ?
O122 C1_20 C8A_20 C4A_20 -179.3(12) . . . . ?
O122 C1_20 C8A_20 C8_20 0.7(12) . . . . ?
C124 N040 C6_9 C5_9 44.1(19) . . . . ?
C124 N040 C6_9 C7_9 -136.2(15) . . . . ?
C124 C3_8 N4_8 C4A_8 -176.9(11) . . . . ?
N126 C3 C3_10 C2_10 -169.0(13) . . . . ?
N126 C3 C3_10 N4_10 17(2) . . . . ?
N126 C6_11 C7_11 C8_11 175.7(11) . . . . ?
O128 C388 C118 C384 66(4) . . . . ?
O128 C388 C118 C50 178(3) . . . . ?
O128 C1_12 C2_12 C3_12 -178.0(13) . . . . ?
O128 C1_12 C8A_12 C4A_12 178.3(12) . . . . ?
O128 C1_12 C8A_12 C8_12 -1.8(12) . . . . ?
N135 C355 C3_9 C2_9 167.8(13) . . . . ?
N135 C355 C3_9 N4_9 0(2) . . . . ?
N135 C6_10 C7_10 C8_10 171.1(13) . . . . ?
N C259 C3_7 C2_7 -178.3(11) . . . . ?
N C259 C3_7 N4_7 0(2) . . . . ?
N C6_8 C7_8 C8_8 -175.9(11) . . . . ?
O139 C253 C408 C446 47(6) . . . . ?
O139 C253 C408 C22 -165(3) . . . . ?
O139 C1_10 C2_10 C3_10 -175.1(14) . . . . ?
O139 C1_10 C8A_10 C4A_10 175.7(13) . . . . ?
O139 C1_10 C8A_10 C8_10 -4.4(13) . . . . ?
C146 N292 C6_1 C5_1 171.1(17) . . . . ?
C146 N292 C6_1 C7_1 -16(2) . . . . ?
C146 C3_12 N4_12 C4A_12 178.0(11) . . . . ?
N150 C7 C3_13 C2_13 -168.7(13) . . . . ?
N150 C7 C3_13 N4_13 15(2) . . . . ?
N150 C6_24 C7_24 C8_24 177.4(13) . . . . ?
C158 O028 C1_6 C2_6 -5.4(17) . . . . ?
C158 O028 C1_6 C8A_6 173.1(12) . . . . ?
C161 N038 C6_16 C5_16 -33(2) . . . . ?
C161 N038 C6_16 C7_16 141.7(14) . . . . ?
C161 C3_17 N4_17 C4A_17 171.8(10) . . . . ?
O164 C259 C3_7 C2_7 -2(3) . . . . ?
O164 C259 C3_7 N4_7 176.4(17) . . . . ?
O170 C385 C3_22 C2_22 -5(3) . . . . ?
O170 C385 C3_22 N4_22 179.7(17) . . . . ?
N176 C283 C3_11 C2_11 -178.8(11) . . . . ?
N176 C283 C3_11 N4_11 -1.9(19) . . . . ?
N176 C6_12 C7_12 C8_12 -174.4(13) . . . . ?
C191 N084 C6_17 C5_17 162.0(14) . . . . ?
C191 N084 C6_17 C7_17 -7(2) . . . . ?
C191 C3_18 N4_18 C4A_18 172.2(10) . . . . ?
N192 C78 C3_24 C2_24 -171.5(13) . . . . ?
N192 C78 C3_24 N4_24 4(2) . . . . ?
N192 C6_23 C7_23 C8_23 -166.9(13) . . . . ?
C201 O030 C1_9 C2_9 -6.2(19) . . . . ?
C201 O030 C1_9 C8A_9 174.7(13) . . . . ?
C204 O108 C1_1 C2_1 1.4(19) . . . . ?
C204 O108 C1_1 C8A_1 -176.2(13) . . . . ?
C208 N213 C6_15 C5_15 178.1(16) . . . . ?
C208 N213 C6_15 C7_15 -13(2) . . . . ?
C208 C3_16 N4_16 C4A_16 178.0(11) . . . . ?
O209 C283 C3_11 C2_11 0(3) . . . . ?
O209 C283 C3_11 N4_11 177.3(16) . . . . ?
O211 C2 C24 C54 172(5) . . . . ?
O211 C2 C24 C73 61(4) . . . . ?
O211 C1_13 C2_13 C3_13 -179.8(13) . . . . ?
O211 C1_13 C8A_13 C4A_13 179.8(13) . . . . ?
O211 C1_13 C8A_13 C8_13 -0.2(13) . . . . ?
N213 C208 C3_16 C2_16 171.1(12) . . . . ?
N213 C208 C3_16 N4_16 -7.1(19) . . . . ?
N213 C6_15 C7_15 C8_15 -167.7(12) . . . . ?
O216 C7 C3_13 C2_13 10(3) . . . . ?
O216 C7 C3_13 N4_13 -165.5(17) . . . . ?
Cl21 C5_25 C6_25 C1_25 -173.5(15) . . . . ?
N218 C385 C3_22 C2_22 174.4(13) . . . . ?
N218 C385 C3_22 N4_22 -1(2) . . . . ?
N218 C6_21 C7_21 C8_21 175.6(13) . . . . ?
C220 O101 C1_7 C2_7 3.7(19) . . . . ?
C220 O101 C1_7 C8A_7 -179.9(13) . . . . ?
C227 N093 C6_14 C5_14 171.1(17) . . . . ?
C227 N093 C6_14 C7_14 -13(3) . . . . ?
C227 C3_15 N4_15 C4A_15 -179.2(12) . . . . ?
N231 C4 C3_14 C2_14 170.3(12) . . . . ?
N231 C4 C3_14 N4_14 -12(2) . . . . ?
N231 C6_13 C7_13 C8_13 172.6(11) . . . . ?
C247 N078 C6_5 C5_5 46.7(19) . . . . ?
C247 N078 C6_5 C7_5 -127.2(14) . . . . ?
C247 C3_4 N4_4 C4A_4 -176.9(11) . . . . ?
C249 N042 C6_7 C5_7 -179.4(14) . . . . ?
C249 N042 C6_7 C7_7 4(2) . . . . ?
C249 C3_6 N4_6 C4A_6 175.4(11) . . . . ?
C253 O139 C1_10 C2_10 -7(2) . . . . ?
C253 O139 C1_10 C8A_10 176.7(17) . . . . ?
C259 N C6_8 C5_8 -167.4(15) . . . . ?
C259 N C6_8 C7_8 9(2) . . . . ?
C259 C3_7 N4_7 C4A_7 -178.4(12) . . . . ?
O269 C387 C442 C39 170(3) . . . . ?
O269 C387 C442 C34 28(4) . . . . ?
O269 C1_23 C2_23 C3_23 178.5(15) . . . . ?
O269 C1_23 C8A_23 C4A_23 -178.6(14) . . . . ?
O269 C1_23 C8A_23 C8_23 1.4(14) . . . . ?
O275 C349 C3_21 C2_21 5(3) . . . . ?
O275 C349 C3_21 N4_21 -177.1(19) . . . . ?
C276 N094 C6_4 C5_4 -162.2(14) . . . . ?
C276 N094 C6_4 C7_4 7(2) . . . . ?
C276 C3_3 N4_3 C4A_3 -163.8(11) . . . . ?
N278 C349 C3_21 C2_21 -171.9(12) . . . . ?
N278 C349 C3_21 N4_21 6(2) . . . . ?
N278 C6_20 C7_20 C8_20 -178.3(13) . . . . ?
O279 C366 C107 C123 -169(4) . . . . ?
O279 C366 C107 C51 42(6) . . . . ?
O279 C1_14 C2_14 C3_14 179.1(15) . . . . ?
O279 C1_14 C8A_14 C4A_14 -179.2(14) . . . . ?
O279 C1_14 C8A_14 C8_14 0.9(14) . . . . ?
C281 N055 C6_3 C5_3 -33(2) . . . . ?
C281 N055 C6_3 C7_3 141.5(16) . . . . ?
C281 C3_2 N4_2 C4A_2 175.7(11) . . . . ?
O282 C78 C3_24 C2_24 8(3) . . . . ?
O282 C78 C3_24 N4_24 -176.9(18) . . . . ?
C283 N176 C6_12 C5_12 167.5(15) . . . . ?
C283 N176 C6_12 C7_12 -18(2) . . . . ?
C283 C3_11 N4_11 C4A_11 -177.3(12) . . . . ?
C291 O058 C1_2 C2_2 -4(2) . . . . ?
C291 O058 C1_2 C8A_2 179.1(15) . . . . ?
N292 C146 C3_12 C2_12 174.6(12) . . . . ?
N292 C146 C3_12 N4_12 -4(2) . . . . ?
N292 C6_1 C7_1 C8_1 -171.8(12) . . . . ?
C297 O018 C1_17 C2_17 -7.2(17) . . . . ?
C297 O018 C1_17 C8A_17 171.8(12) . . . . ?
C299 O120 C1_15 C2_15 10(2) . . . . ?
C299 O120 C1_15 C8A_15 -170.6(14) . . . . ?
O302 C430 C31 C48 -48(6) . . . . ?
O302 C430 C31 C47 171(4) . . . . ?
O302 C1_24 C2_24 C3_24 -175.1(18) . . . . ?
O302 C1_24 C8A_24 C4A_24 175.4(17) . . . . ?
O302 C1_24 C8A_24 C8_24 -4.6(17) . . . . ?
C304 O067 C1_8 C2_8 -3(2) . . . . ?
C304 O067 C1_8 C8A_8 174.0(14) . . . . ?
C311 O068 C1_19 C2_19 0.0(19) . . . . ?
C311 O068 C1_19 C8A_19 175.3(13) . . . . ?
C321 N079 C6_2 C5_2 179.8(14) . . . . ?
C321 N079 C6_2 C7_2 -3(2) . . . . ?
C321 C3_1 N4_1 C4A_1 176.7(11) . . . . ?
C322 N087 C6_22 C5_22 54.0(18) . . . . ?
C322 N087 C6_22 C7_22 -130.9(14) . . . . ?
C322 C3_23 N4_23 C4A_23 -170.4(11) . . . . ?
C323 O027 C1_16 C2_16 3.0(17) . . . . ?
C323 O027 C1_16 C8A_16 -177.8(12) . . . . ?
O325 C396 C44 C41 81(4) . . . . ?
O325 C396 C44 C100 -77(4) . . . . ?
O325 C1_11 C2_11 C3_11 177.4(13) . . . . ?
O325 C1_11 C8A_11 C4A_11 -177.6(12) . . . . ?
O325 C1_11 C8A_11 C8_11 2.4(12) . . . . ?
C328 O061 C1_18 C2_18 -3.1(19) . . . . ?
C328 O061 C1_18 C8A_18 175.9(14) . . . . ?
O330 C146 N292 C6_1 1(4) . . . . ?
O330 C146 C3_12 C2_12 -6(3) . . . . ?
O330 C146 C3_12 N4_12 175.8(17) . . . . ?
C345 O019 C1_3 C2_3 6.6(16) . . . . ?
C345 O019 C1_3 C8A_3 -177.8(11) . . . . ?
C349 N278 C6_20 C5_20 -169.8(17) . . . . ?
C349 N278 C6_20 C7_20 9(2) . . . . ?
C349 C3_21 N4_21 C4A_21 -178.1(13) . . . . ?
C355 N135 C6_10 C5_10 170.6(18) . . . . ?
C355 N135 C6_10 C7_10 -1(3) . . . . ?
C355 C3_9 N4_9 C4A_9 168.2(12) . . . . ?
C363 C285 C291 O058 -54(3) . . . . ?
C366 O279 C1_14 C2_14 -1(3) . . . . ?
C366 O279 C1_14 C8A_14 177.4(19) . . . . ?
C367 O064 C1_4 C2_4 11(2) . . . . ?
C367 O064 C1_4 C8A_4 -163.9(17) . . . . ?
C370 O089 C1_5 C2_5 -1(2) . . . . ?
C370 O089 C1_5 C8A_5 -179.3(16) . . . . ?
C371 N045 C6_19 C5_19 -161.5(16) . . . . ?
C371 N045 C6_19 C7_19 16(2) . . . . ?
C371 C3_20 N4_20 C4A_20 -178.6(11) . . . . ?
C380 O122 C1_20 C2_20 8(2) . . . . ?
C380 O122 C1_20 C8A_20 -173.4(16) . . . . ?
C382 C205 C220 O101 -51(3) . . . . ?
C385 N218 C6_21 C5_21 -178.2(17) . . . . ?
C385 N218 C6_21 C7_21 6(3) . . . . ?
C385 C3_22 N4_22 C4A_22 175.2(13) . . . . ?
C387 O269 C1_23 C2_23 13(2) . . . . ?
C387 O269 C1_23 C8A_23 -168.6(16) . . . . ?
C388 O128 C1_12 C2_12 3(2) . . . . ?
C388 O128 C1_12 C8A_12 -175.3(18) . . . . ?
O389 C1_22 C2_22 C3_22 -171.4(15) . . . . ?
O389 C1_22 C8A_22 C4A_22 172.0(14) . . . . ?
O389 C1_22 C8A_22 C8_22 -8.1(14) . . . . ?
C396 O325 C1_11 C2_11 -1(2) . . . . ?
C396 O325 C1_11 C8A_11 176.2(17) . . . . ?
C404 C285 C291 O058 -174(2) . . . . ?
C411 C205 C220 O101 -174.5(19) . . . . ?
C412 C326 C345 O019 171.0(17) . . . . ?
C419 C277 C297 O018 -176(2) . . . . ?
C425 C326 C345 O019 -62(2) . . . . ?
C430 O302 C1_24 C2_24 35(4) . . . . ?
C430 O302 C1_24 C8A_24 -141(3) . . . . ?
C431 C277 C297 O018 -57(3) . . . . ?
C3 N126 C6_11 C5_11 -41(2) . . . . ?
C3 N126 C6_11 C7_11 143.4(17) . . . . ?
C3 C3_10 N4_10 C4A_10 174.2(13) . . . . ?
C4 N231 C6_13 C5_13 167.5(16) . . . . ?
C4 N231 C6_13 C7_13 -5(2) . . . . ?
C4 C3_14 N4_14 C4A_14 -178.4(13) . . . . ?
C78 N192 C6_23 C5_23 -173.5(15) . . . . ?
C78 N192 C6_23 C7_23 -6(2) . . . . ?
C78 C3_24 N4_24 C4A_24 -176.0(13) . . . . ?
C7 N150 C6_24 C5_24 -56(2) . . . . ?
C7 N150 C6_24 C7_24 126.3(17) . . . . ?
C7 C3_13 N4_13 C4A_13 176.0(13) . . . . ?
O2 C32 C23 C33 169(4) . . . . ?
O2 C32 C23 C42 -53(6) . . . . ?
O2 C1_21 C2_21 C3_21 -177.4(13) . . . . ?
O2 C1_21 C8A_21 C4A_21 177.5(13) . . . . ?
O2 C1_21 C8A_21 C8_21 -2.4(13) . . . . ?
C2 O211 C1_13 C2_13 -7(3) . . . . ?
C2 O211 C1_13 C8A_13 172(2) . . . . ?
C10 O389 C1_22 C2_22 -4(3) . . . . ?
C10 O389 C1_22 C8A_22 -176(2) . . . . ?
C32 O2 C1_21 C2_21 1(2) . . . . ?
C32 O2 C1_21 C8A_21 -176.7(18) . . . . ?
C37 C1 C10 O389 79(3) . . . . ?
C43 C1 C10 O389 -156(3) . . . . ?
C1_1 O108 C204 C324 -174.2(17) . . . . ?
C1_1 C2_1 C3_1 C321 -176.7(12) . . . . ?
C1_1 C2_1 C3_1 N4_1 -0.1 . . . . ?
C2_1 C1_1 C8A_1 C4A_1 -0.4 . . . . ?
C2_1 C1_1 C8A_1 C8_1 179.6 . . . . ?
C2_1 C3_1 N4_1 C4A_1 -0.3 . . . . ?
C3_1 N4_1 C4A_1 C5_1 -179.7 . . . . ?
C3_1 N4_1 C4A_1 C8A_1 0.4 . . . . ?
N4_1 C4A_1 C5_1 F043 -8.0(10) . . . . ?
N4_1 C4A_1 C5_1 C6_1 -179.6 . . . . ?
N4_1 C4A_1 C8A_1 C1_1 0.0 . . . . ?
N4_1 C4A_1 C8A_1 C8_1 180.0 . . . . ?
C4A_1 C5_1 C6_1 N292 172.4(11) . . . . ?
C4A_1 C5_1 C6_1 C7_1 -0.4 . . . . ?
C5_1 C4A_1 C8A_1 C1_1 -180.0 . . . . ?
C5_1 C4A_1 C8A_1 C8_1 0.0 . . . . ?
C5_1 C6_1 C7_1 C8_1 0.1 . . . . ?
C6_1 C7_1 C8_1 C8A_1 0.3 . . . . ?
C7_1 C8_1 C8A_1 C1_1 179.7 . . . . ?
C7_1 C8_1 C8A_1 C4A_1 -0.4 . . . . ?
C8A_1 C1_1 C2_1 C3_1 0.4 . . . . ?
C8A_1 C4A_1 C5_1 F043 172.0(10) . . . . ?
C8A_1 C4A_1 C5_1 C6_1 0.4 . . . . ?
C1_2 O058 C291 C285 -167(2) . . . . ?
C1_2 C2_2 C3_2 C281 -175.7(13) . . . . ?
C1_2 C2_2 C3_2 N4_2 -0.1 . . . . ?
C2_2 C1_2 C8A_2 C4A_2 -0.4 . . . . ?
C2_2 C1_2 C8A_2 C8_2 179.6 . . . . ?
C2_2 C3_2 N4_2 C4A_2 -0.3 . . . . ?
C3_2 N4_2 C4A_2 C5_2 -179.7 . . . . ?
C3_2 N4_2 C4A_2 C8A_2 0.4 . . . . ?
N4_2 C4A_2 C5_2 F008 -2.0(10) . . . . ?
N4_2 C4A_2 C5_2 C6_2 -179.6 . . . . ?
N4_2 C4A_2 C8A_2 C1_2 0.0 . . . . ?
N4_2 C4A_2 C8A_2 C8_2 180.0 . . . . ?
C4A_2 C5_2 C6_2 N079 177.0(10) . . . . ?
C4A_2 C5_2 C6_2 C7_2 -0.4 . . . . ?
C5_2 C4A_2 C8A_2 C1_2 -179.9 . . . . ?
C5_2 C4A_2 C8A_2 C8_2 0.1 . . . . ?
C5_2 C6_2 C7_2 C8_2 0.1 . . . . ?
C6_2 N079 C321 O053 -2(3) . . . . ?
C6_2 N079 C321 C3_1 -179.0(14) . . . . ?
C6_2 C7_2 C8_2 C8A_2 0.3 . . . . ?
C7_2 C8_2 C8A_2 C1_2 179.6 . . . . ?
C7_2 C8_2 C8A_2 C4A_2 -0.4 . . . . ?
C8A_2 C1_2 C2_2 C3_2 0.5 . . . . ?
C8A_2 C4A_2 C5_2 F008 177.9(10) . . . . ?
C8A_2 C4A_2 C5_2 C6_2 0.4 . . . . ?
C1_3 O019 C345 C326 170.5(13) . . . . ?
C1_3 C2_3 C3_3 C276 162.0(11) . . . . ?
C1_3 C2_3 C3_3 N4_3 -0.1 . . . . ?
C2_3 C1_3 C8A_3 C4A_3 -0.4 . . . . ?
C2_3 C1_3 C8A_3 C8_3 179.6 . . . . ?
C2_3 C3_3 N4_3 C4A_3 -0.4 . . . . ?
C3_3 N4_3 C4A_3 C5_3 -179.6 . . . . ?
C3_3 N4_3 C4A_3 C8A_3 0.4 . . . . ?
N4_3 C4A_3 C5_3 F029 8.8(9) . . . . ?
N4_3 C4A_3 C5_3 C6_3 -179.5 . . . . ?
N4_3 C4A_3 C8A_3 C1_3 -0.1 . . . . ?
N4_3 C4A_3 C8A_3 C8_3 180.0 . . . . ?
C4A_3 C5_3 C6_3 N055 174.0(10) . . . . ?
C4A_3 C5_3 C6_3 C7_3 -0.5 . . . . ?
C5_3 C4A_3 C8A_3 C1_3 180.0 . . . . ?
C5_3 C4A_3 C8A_3 C8_3 0.0 . . . . ?
C5_3 C6_3 C7_3 C8_3 0.1 . . . . ?
C6_3 N055 C281 O091 10(3) . . . . ?
C6_3 N055 C281 C3_2 -166.6(14) . . . . ?
C6_3 C7_3 C8_3 C8A_3 0.3 . . . . ?
C7_3 C8_3 C8A_3 C1_3 179.6 . . . . ?
C7_3 C8_3 C8A_3 C4A_3 -0.4 . . . . ?
C8A_3 C1_3 C2_3 C3_3 0.5 . . . . ?
C8A_3 C4A_3 C5_3 F029 -171.2(9) . . . . ?
C8A_3 C4A_3 C5_3 C6_3 0.4 . . . . ?
C1_4 O064 C367 C436 155(2) . . . . ?
C1_4 C2_4 C3_4 C247 176.3(11) . . . . ?
C1_4 C2_4 C3_4 N4_4 -0.2 . . . . ?
C2_4 C1_4 C8A_4 C4A_4 -0.4 . . . . ?
C2_4 C1_4 C8A_4 C8_4 179.6 . . . . ?
C2_4 C3_4 N4_4 C4A_4 -0.2 . . . . ?
C3_4 N4_4 C4A_4 C5_4 -179.7 . . . . ?
C3_4 N4_4 C4A_4 C8A_4 0.3 . . . . ?
N4_4 C4A_4 C5_4 F009 -1.8(9) . . . . ?
N4_4 C4A_4 C5_4 C6_4 -179.6 . . . . ?
N4_4 C4A_4 C8A_4 C1_4 0.0 . . . . ?
N4_4 C4A_4 C8A_4 C8_4 -180.0 . . . . ?
C4A_4 C5_4 C6_4 N094 169.3(9) . . . . ?
C4A_4 C5_4 C6_4 C7_4 -0.5 . . . . ?
C5_4 C4A_4 C8A_4 C1_4 180.0 . . . . ?
C5_4 C4A_4 C8A_4 C8_4 0.0 . . . . ?
C5_4 C6_4 C7_4 C8_4 0.2 . . . . ?
C6_4 N094 C276 O036 -17(3) . . . . ?
C6_4 N094 C276 C3_3 167.6(13) . . . . ?
C6_4 C7_4 C8_4 C8A_4 0.3 . . . . ?
C7_4 C8_4 C8A_4 C1_4 179.7 . . . . ?
C7_4 C8_4 C8A_4 C4A_4 -0.4 . . . . ?
C8A_4 C1_4 C2_4 C3_4 0.4 . . . . ?
C8A_4 C4A_4 C5_4 F009 178.2(9) . . . . ?
C8A_4 C4A_4 C5_4 C6_4 0.4 . . . . ?
C1_5 O089 C370 C30 -169.5(17) . . . . ?
C1_5 C2_5 C3_5 C056 -175.2(11) . . . . ?
C1_5 C2_5 C3_5 N4_5 -0.1 . . . . ?
C2_5 C1_5 C8A_5 C4A_5 -0.4 . . . . ?
C2_5 C1_5 C8A_5 C8_5 179.6 . . . . ?
C2_5 C3_5 N4_5 C4A_5 -0.3 . . . . ?
C3_5 C056 N088 C6_6 -170.6(13) . . . . ?
C3_5 N4_5 C4A_5 C5_5 -179.7 . . . . ?
C3_5 N4_5 C4A_5 C8A_5 0.4 . . . . ?
N4_5 C4A_5 C5_5 F001 -4.9(9) . . . . ?
N4_5 C4A_5 C5_5 C6_5 -179.6 . . . . ?
N4_5 C4A_5 C8A_5 C1_5 0.0 . . . . ?
N4_5 C4A_5 C8A_5 C8_5 -180.0 . . . . ?
C4A_5 C5_5 C6_5 N078 -174.4(10) . . . . ?
C4A_5 C5_5 C6_5 C7_5 -0.5 . . . . ?
C5_5 C4A_5 C8A_5 C1_5 180.0 . . . . ?
C5_5 C4A_5 C8A_5 C8_5 0.0 . . . . ?
C5_5 C6_5 C7_5 C8_5 0.1 . . . . ?
C6_5 N078 C247 O041 -4(3) . . . . ?
C6_5 N078 C247 C3_4 176.8(13) . . . . ?
C6_5 C7_5 C8_5 C8A_5 0.3 . . . . ?
C7_5 C8_5 C8A_5 C1_5 179.6 . . . . ?
C7_5 C8_5 C8A_5 C4A_5 -0.4 . . . . ?
C8A_5 C1_5 C2_5 C3_5 0.5 . . . . ?
C8A_5 C4A_5 C5_5 F001 175.1(9) . . . . ?
C8A_5 C4A_5 C5_5 C6_5 0.4 . . . . ?
C1_6 O028 C158 C195 -177.9(15) . . . . ?
C1_6 C2_6 C3_6 C249 -175.2(12) . . . . ?
C1_6 C2_6 C3_6 N4_6 0.0 . . . . ?
C2_6 C1_6 C8A_6 C4A_6 -0.3 . . . . ?
C2_6 C1_6 C8A_6 C8_6 179.6 . . . . ?
C2_6 C3_6 N4_6 C4A_6 -0.4 . . . . ?
C3_6 N4_6 C4A_6 C5_6 -179.6 . . . . ?
C3_6 N4_6 C4A_6 C8A_6 0.4 . . . . ?
N4_6 C4A_6 C5_6 F010 0.0(9) . . . . ?
N4_6 C4A_6 C5_6 C6_6 -179.6 . . . . ?
N4_6 C4A_6 C8A_6 C1_6 -0.1 . . . . ?
N4_6 C4A_6 C8A_6 C8_6 -180.0 . . . . ?
C4A_6 C5_6 C6_6 N088 -172.6(9) . . . . ?
C4A_6 C5_6 C6_6 C7_6 -0.5 . . . . ?
C5_6 C4A_6 C8A_6 C1_6 180.0 . . . . ?
C5_6 C4A_6 C8A_6 C8_6 0.1 . . . . ?
C5_6 C6_6 C7_6 C8_6 0.1 . . . . ?
C6_6 C7_6 C8_6 C8A_6 0.3 . . . . ?
C7_6 C8_6 C8A_6 C1_6 179.7 . . . . ?
C7_6 C8_6 C8A_6 C4A_6 -0.4 . . . . ?
C8A_6 C1_6 C2_6 C3_6 0.4 . . . . ?
C8A_6 C4A_6 C5_6 F010 179.9(9) . . . . ?
C8A_6 C4A_6 C5_6 C6_6 0.4 . . . . ?
C1_7 O101 C220 C205 177.9(16) . . . . ?
C1_7 C2_7 C3_7 C259 177.8(13) . . . . ?
C1_7 C2_7 C3_7 N4_7 -0.1 . . . . ?
C2_7 C1_7 C8A_7 C4A_7 -0.4 . . . . ?
C2_7 C1_7 C8A_7 C8_7 179.6 . . . . ?
C2_7 C3_7 N4_7 C4A_7 -0.3 . . . . ?
C3_7 N4_7 C4A_7 C5_7 -179.7 . . . . ?
C3_7 N4_7 C4A_7 C8A_7 0.4 . . . . ?
N4_7 C4A_7 C5_7 F007 3.5(10) . . . . ?
N4_7 C4A_7 C5_7 C6_7 -179.6 . . . . ?
N4_7 C4A_7 C8A_7 C1_7 0.0 . . . . ?
N4_7 C4A_7 C8A_7 C8_7 180.0 . . . . ?
C4A_7 C5_7 C6_7 N042 -177.0(10) . . . . ?
C4A_7 C5_7 C6_7 C7_7 -0.4 . . . . ?
C5_7 C4A_7 C8A_7 C1_7 -180.0 . . . . ?
C5_7 C4A_7 C8A_7 C8_7 0.0 . . . . ?
C5_7 C6_7 C7_7 C8_7 0.1 . . . . ?
C6_7 N042 C249 O049 7(3) . . . . ?
C6_7 N042 C249 C3_6 -172.1(14) . . . . ?
C6_7 C7_7 C8_7 C8A_7 0.3 . . . . ?
C7_7 C8_7 C8A_7 C1_7 179.7 . . . . ?
C7_7 C8_7 C8A_7 C4A_7 -0.3 . . . . ?
C8A_7 C1_7 C2_7 C3_7 0.5 . . . . ?
C8A_7 C4A_7 C5_7 F007 -176.6(10) . . . . ?
C8A_7 C4A_7 C5_7 C6_7 0.3 . . . . ?
C1_8 O067 C304 C394 174(3) . . . . ?
C1_8 C2_8 C3_8 C124 176.2(12) . . . . ?
C1_8 C2_8 C3_8 N4_8 -0.1 . . . . ?
C2_8 C1_8 C8A_8 C4A_8 -0.3 . . . . ?
C2_8 C1_8 C8A_8 C8_8 179.6 . . . . ?
C2_8 C3_8 N4_8 C4A_8 -0.3 . . . . ?
C3_8 N4_8 C4A_8 C5_8 -179.7 . . . . ?
C3_8 N4_8 C4A_8 C8A_8 0.3 . . . . ?
N4_8 C4A_8 C5_8 F003 0.8(9) . . . . ?
N4_8 C4A_8 C5_8 C6_8 -179.6 . . . . ?
N4_8 C4A_8 C8A_8 C1_8 0.0 . . . . ?
N4_8 C4A_8 C8A_8 C8_8 180.0 . . . . ?
C4A_8 C5_8 C6_8 N 176.2(9) . . . . ?
C4A_8 C5_8 C6_8 C7_8 -0.4 . . . . ?
C5_8 C4A_8 C8A_8 C1_8 -180.0 . . . . ?
C5_8 C4A_8 C8A_8 C8_8 0.0 . . . . ?
C5_8 C6_8 C7_8 C8_8 0.1 . . . . ?
C6_8 N C259 O164 0(4) . . . . ?
C6_8 N C259 C3_7 176.3(14) . . . . ?
C6_8 C7_8 C8_8 C8A_8 0.3 . . . . ?
C7_8 C8_8 C8A_8 C1_8 179.7 . . . . ?
C7_8 C8_8 C8A_8 C4A_8 -0.3 . . . . ?
C8A_8 C1_8 C2_8 C3_8 0.4 . . . . ?
C8A_8 C4A_8 C5_8 F003 -179.2(9) . . . . ?
C8A_8 C4A_8 C5_8 C6_8 0.3 . . . . ?
C1_9 O030 C201 C223 -174.3(17) . . . . ?
C1_9 C2_9 C3_9 C355 -167.3(14) . . . . ?
C1_9 C2_9 C3_9 N4_9 -0.1 . . . . ?
C2_9 C1_9 C8A_9 C4A_9 -0.4 . . . . ?
C2_9 C1_9 C8A_9 C8_9 179.6 . . . . ?
C2_9 C3_9 N4_9 C4A_9 -0.3 . . . . ?
C3_9 N4_9 C4A_9 C5_9 -179.6 . . . . ?
C3_9 N4_9 C4A_9 C8A_9 0.3 . . . . ?
N4_9 C4A_9 C5_9 F005 -8.4(9) . . . . ?
N4_9 C4A_9 C5_9 C6_9 -179.6 . . . . ?
N4_9 C4A_9 C8A_9 C1_9 0.0 . . . . ?
N4_9 C4A_9 C8A_9 C8_9 -180.0 . . . . ?
C4A_9 C5_9 C6_9 N040 179.3(10) . . . . ?
C4A_9 C5_9 C6_9 C7_9 -0.5 . . . . ?
C5_9 C4A_9 C8A_9 C1_9 180.0 . . . . ?
C5_9 C4A_9 C8A_9 C8_9 0.0 . . . . ?
C5_9 C6_9 C7_9 C8_9 0.1 . . . . ?
C6_9 N040 C124 O033 4(3) . . . . ?
C6_9 N040 C124 C3_8 178.0(13) . . . . ?
C6_9 C7_9 C8_9 C8A_9 0.4 . . . . ?
C7_9 C8_9 C8A_9 C1_9 179.6 . . . . ?
C7_9 C8_9 C8A_9 C4A_9 -0.4 . . . . ?
C8A_9 C1_9 C2_9 C3_9 0.4 . . . . ?
C8A_9 C4A_9 C5_9 F005 171.6(9) . . . . ?
C8A_9 C4A_9 C5_9 C6_9 0.4 . . . . ?
C1_10 O139 C253 C408 178(3) . . . . ?
C1_10 C2_10 C3_10 C3 -174.2(14) . . . . ?
C1_10 C2_10 C3_10 N4_10 -0.1 . . . . ?
C2_10 C1_10 C8A_10 C4A_10 -0.4 . . . . ?
C2_10 C1_10 C8A_10 C8_10 179.6 . . . . ?
C2_10 C3_10 N4_10 C4A_10 -0.3 . . . . ?
C3_10 N4_10 C4A_10 C5_10 -179.7 . . . . ?
C3_10 N4_10 C4A_10 C8A_10 0.4 . . . . ?
N4_10 C4A_10 C5_10 F017 -0.3(11) . . . . ?
N4_10 C4A_10 C5_10 C6_10 -179.6 . . . . ?
N4_10 C4A_10 C8A_10 C1_10 -0.1 . . . . ?
N4_10 C4A_10 C8A_10 C8_10 180.0 . . . . ?
C4A_10 C5_10 C6_10 N135 -172.5(11) . . . . ?
C4A_10 C5_10 C6_10 C7_10 -0.4 . . . . ?
C5_10 C4A_10 C8A_10 C1_10 -180.0 . . . . ?
C5_10 C4A_10 C8A_10 C8_10 0.1 . . . . ?
C5_10 C6_10 C7_10 C8_10 0.1 . . . . ?
C6_10 N135 C355 O039 -2(4) . . . . ?
C6_10 N135 C355 C3_9 -179.1(16) . . . . ?
C6_10 C7_10 C8_10 C8A_10 0.3 . . . . ?
C7_10 C8_10 C8A_10 C1_10 179.6 . . . . ?
C7_10 C8_10 C8A_10 C4A_10 -0.4 . . . . ?
C8A_10 C1_10 C2_10 C3_10 0.5 . . . . ?
C8A_10 C4A_10 C5_10 F017 179.6(11) . . . . ?
C8A_10 C4A_10 C5_10 C6_10 0.3 . . . . ?
C1_11 O325 C396 C44 180.0(16) . . . . ?
C1_11 C2_11 C3_11 C283 176.7(13) . . . . ?
C1_11 C2_11 C3_11 N4_11 -0.1 . . . . ?
C2_11 C1_11 C8A_11 C4A_11 -0.4 . . . . ?
C2_11 C1_11 C8A_11 C8_11 179.6 . . . . ?
C2_11 C3_11 N4_11 C4A_11 -0.4 . . . . ?
C3_11 N4_11 C4A_11 C5_11 -179.6 . . . . ?
C3_11 N4_11 C4A_11 C8A_11 0.4 . . . . ?
N4_11 C4A_11 C5_11 F013 6.0(9) . . . . ?
N4_11 C4A_11 C5_11 C6_11 -179.6 . . . . ?
N4_11 C4A_11 C8A_11 C1_11 0.0 . . . . ?
N4_11 C4A_11 C8A_11 C8_11 180.0 . . . . ?
C4A_11 C5_11 C6_11 N126 -176.0(11) . . . . ?
C4A_11 C5_11 C6_11 C7_11 -0.4 . . . . ?
C5_11 C4A_11 C8A_11 C1_11 -180.0 . . . . ?
C5_11 C4A_11 C8A_11 C8_11 0.0 . . . . ?
C5_11 C6_11 C7_11 C8_11 0.0 . . . . ?
C6_11 N126 C3 O090 -10(3) . . . . ?
C6_11 N126 C3 C3_10 176.8(16) . . . . ?
C6_11 C7_11 C8_11 C8A_11 0.4 . . . . ?
C7_11 C8_11 C8A_11 C1_11 179.6 . . . . ?
C7_11 C8_11 C8A_11 C4A_11 -0.4 . . . . ?
C8A_11 C1_11 C2_11 C3_11 0.4 . . . . ?
C8A_11 C4A_11 C5_11 F013 -174.0(9) . . . . ?
C8A_11 C4A_11 C5_11 C6_11 0.4 . . . . ?
C1_12 O128 C388 C118 179(2) . . . . ?
C1_12 C2_12 C3_12 C146 -178.3(12) . . . . ?
C1_12 C2_12 C3_12 N4_12 -0.1 . . . . ?
C2_12 C1_12 C8A_12 C4A_12 -0.4 . . . . ?
C2_12 C1_12 C8A_12 C8_12 179.6 . . . . ?
C2_12 C3_12 N4_12 C4A_12 -0.3 . . . . ?
C3_12 C146 N292 C6_1 -179.1(15) . . . . ?
C3_12 N4_12 C4A_12 C5_12 -179.7 . . . . ?
C3_12 N4_12 C4A_12 C8A_12 0.4 . . . . ?
N4_12 C4A_12 C5_12 F054 -2.1(11) . . . . ?
N4_12 C4A_12 C5_12 C6_12 -179.6 . . . . ?
N4_12 C4A_12 C8A_12 C1_12 0.0 . . . . ?
N4_12 C4A_12 C8A_12 C8_12 -180.0 . . . . ?
C4A_12 C5_12 C6_12 N176 174.7(11) . . . . ?
C4A_12 C5_12 C6_12 C7_12 -0.4 . . . . ?
C5_12 C4A_12 C8A_12 C1_12 180.0 . . . . ?
C5_12 C4A_12 C8A_12 C8_12 0.0 . . . . ?
C5_12 C6_12 C7_12 C8_12 0.0 . . . . ?
C6_12 N176 C283 O209 -1(3) . . . . ?
C6_12 N176 C283 C3_11 177.7(15) . . . . ?
C6_12 C7_12 C8_12 C8A_12 0.4 . . . . ?
C7_12 C8_12 C8A_12 C1_12 179.6 . . . . ?
C7_12 C8_12 C8A_12 C4A_12 -0.4 . . . . ?
C8A_12 C1_12 C2_12 C3_12 0.4 . . . . ?
C8A_12 C4A_12 C5_12 F054 177.9(11) . . . . ?
C8A_12 C4A_12 C5_12 C6_12 0.4 . . . . ?
C1_13 O211 C2 C24 176(3) . . . . ?
C1_13 C2_13 C3_13 C7 -175.7(15) . . . . ?
C1_13 C2_13 C3_13 N4_13 -0.1 . . . . ?
C2_13 C1_13 C8A_13 C4A_13 -0.4 . . . . ?
C2_13 C1_13 C8A_13 C8_13 179.6 . . . . ?
C2_13 C3_13 N4_13 C4A_13 -0.3 . . . . ?
C3_13 N4_13 C4A_13 C5_13 -179.7 . . . . ?
C3_13 N4_13 C4A_13 C8A_13 0.3 . . . . ?
N4_13 C4A_13 C5_13 F025 -1.0(10) . . . . ?
N4_13 C4A_13 C5_13 C6_13 -179.6 . . . . ?
N4_13 C4A_13 C8A_13 C1_13 0.0 . . . . ?
N4_13 C4A_13 C8A_13 C8_13 -180.0 . . . . ?
C4A_13 C5_13 C6_13 N231 -173.7(10) . . . . ?
C4A_13 C5_13 C6_13 C7_13 -0.4 . . . . ?
C5_13 C4A_13 C8A_13 C1_13 -180.0 . . . . ?
C5_13 C4A_13 C8A_13 C8_13 0.0 . . . . ?
C5_13 C6_13 C7_13 C8_13 0.1 . . . . ?
C6_13 N231 C4 O048 -2(3) . . . . ?
C6_13 N231 C4 C3_14 -171.9(14) . . . . ?
C6_13 C7_13 C8_13 C8A_13 0.3 . . . . ?
C7_13 C8_13 C8A_13 C1_13 179.6 . . . . ?
C7_13 C8_13 C8A_13 C4A_13 -0.4 . . . . ?
C8A_13 C1_13 C2_13 C3_13 0.4 . . . . ?
C8A_13 C4A_13 C5_13 F025 179.0(10) . . . . ?
C8A_13 C4A_13 C5_13 C6_13 0.4 . . . . ?
C1_14 O279 C366 C107 85(3) . . . . ?
C1_14 C2_14 C3_14 C4 177.9(14) . . . . ?
C1_14 C2_14 C3_14 N4_14 -0.1 . . . . ?
C2_14 C1_14 C8A_14 C4A_14 -0.5 . . . . ?
C2_14 C1_14 C8A_14 C8_14 179.6 . . . . ?
C2_14 C3_14 N4_14 C4A_14 -0.3 . . . . ?
C3_14 N4_14 C4A_14 C5_14 -179.6 . . . . ?
C3_14 N4_14 C4A_14 C8A_14 0.3 . . . . ?
N4_14 C4A_14 C5_14 F011 -2.7(10) . . . . ?
N4_14 C4A_14 C5_14 C6_14 -179.7 . . . . ?
N4_14 C4A_14 C8A_14 C1_14 0.1 . . . . ?
N4_14 C4A_14 C8A_14 C8_14 -180.0 . . . . ?
C4A_14 C5_14 C6_14 N093 175.8(11) . . . . ?
C4A_14 C5_14 C6_14 C7_14 -0.4 . . . . ?
C5_14 C4A_14 C8A_14 C1_14 180.0 . . . . ?
C5_14 C4A_14 C8A_14 C8_14 -0.1 . . . . ?
C5_14 C6_14 C7_14 C8_14 0.0 . . . . ?
C6_14 N093 C227 O052 4(3) . . . . ?
C6_14 N093 C227 C3_15 -176.7(16) . . . . ?
C6_14 C7_14 C8_14 C8A_14 0.3 . . . . ?
C7_14 C8_14 C8A_14 C1_14 179.6 . . . . ?
C7_14 C8_14 C8A_14 C4A_14 -0.3 . . . . ?
C8A_14 C1_14 C2_14 C3_14 0.5 . . . . ?
C8A_14 C4A_14 C5_14 F011 177.4(10) . . . . ?
C8A_14 C4A_14 C5_14 C6_14 0.4 . . . . ?
C1_15 O120 C299 C415 179.0(19) . . . . ?
C1_15 C2_15 C3_15 C227 178.7(13) . . . . ?
C1_15 C2_15 C3_15 N4_15 -0.1 . . . . ?
C2_15 C1_15 C8A_15 C4A_15 -0.3 . . . . ?
C2_15 C1_15 C8A_15 C8_15 179.6 . . . . ?
C2_15 C3_15 N4_15 C4A_15 -0.3 . . . . ?
C3_15 N4_15 C4A_15 C5_15 -179.7 . . . . ?
C3_15 N4_15 C4A_15 C8A_15 0.4 . . . . ?
N4_15 C4A_15 C5_15 F020 -6.8(10) . . . . ?
N4_15 C4A_15 C5_15 C6_15 -179.5 . . . . ?
N4_15 C4A_15 C8A_15 C1_15 -0.1 . . . . ?
N4_15 C4A_15 C8A_15 C8_15 180.0 . . . . ?
C4A_15 C5_15 C6_15 N213 168.9(11) . . . . ?
C4A_15 C5_15 C6_15 C7_15 -0.5 . . . . ?
C5_15 C4A_15 C8A_15 C1_15 180.0 . . . . ?
C5_15 C4A_15 C8A_15 C8_15 0.0 . . . . ?
C5_15 C6_15 C7_15 C8_15 0.2 . . . . ?
C6_15 C7_15 C8_15 C8A_15 0.3 . . . . ?
C7_15 C8_15 C8A_15 C1_15 179.7 . . . . ?
C7_15 C8_15 C8A_15 C4A_15 -0.4 . . . . ?
C8A_15 C1_15 C2_15 C3_15 0.4 . . . . ?
C8A_15 C4A_15 C5_15 F020 173.1(10) . . . . ?
C8A_15 C4A_15 C5_15 C6_15 0.4 . . . . ?
C1_16 O027 C323 C369 179.1(16) . . . . ?
C1_16 C2_16 C3_16 C208 -178.2(12) . . . . ?
C1_16 C2_16 C3_16 N4_16 -0.1 . . . . ?
C2_16 C1_16 C8A_16 C4A_16 -0.4 . . . . ?
C2_16 C1_16 C8A_16 C8_16 179.6 . . . . ?
C2_16 C3_16 N4_16 C4A_16 -0.3 . . . . ?
C3_16 C208 N213 C6_15 -179.1(15) . . . . ?
C3_16 N4_16 C4A_16 C5_16 -179.7 . . . . ?
C3_16 N4_16 C4A_16 C8A_16 0.3 . . . . ?
N4_16 C4A_16 C5_16 F004 1.2(10) . . . . ?
N4_16 C4A_16 C5_16 C6_16 -179.6 . . . . ?
N4_16 C4A_16 C8A_16 C1_16 0.0 . . . . ?
N4_16 C4A_16 C8A_16 C8_16 -180.0 . . . . ?
C4A_16 C5_16 C6_16 N038 173.9(11) . . . . ?
C4A_16 C5_16 C6_16 C7_16 -0.4 . . . . ?
C5_16 C4A_16 C8A_16 C1_16 -180.0 . . . . ?
C5_16 C4A_16 C8A_16 C8_16 0.0 . . . . ?
C5_16 C6_16 C7_16 C8_16 0.0 . . . . ?
C6_16 N038 C161 O107 -2(3) . . . . ?
C6_16 N038 C161 C3_17 -179.1(13) . . . . ?
C6_16 C7_16 C8_16 C8A_16 0.4 . . . . ?
C7_16 C8_16 C8A_16 C1_16 179.6 . . . . ?
C7_16 C8_16 C8A_16 C4A_16 -0.4 . . . . ?
C8A_16 C1_16 C2_16 C3_16 0.4 . . . . ?
C8A_16 C4A_16 C5_16 F004 -178.8(10) . . . . ?
C8A_16 C4A_16 C5_16 C6_16 0.4 . . . . ?
C1_17 O018 C297 C277 -177.5(17) . . . . ?
C1_17 C2_17 C3_17 C161 -171.9(10) . . . . ?
C1_17 C2_17 C3_17 N4_17 -0.1 . . . . ?
C2_17 C1_17 C8A_17 C4A_17 -0.3 . . . . ?
C2_17 C1_17 C8A_17 C8_17 179.5 . . . . ?
C2_17 C3_17 N4_17 C4A_17 -0.3 . . . . ?
C3_17 N4_17 C4A_17 C5_17 -179.7 . . . . ?
C3_17 N4_17 C4A_17 C8A_17 0.4 . . . . ?
N4_17 C4A_17 C5_17 F015 4.0(8) . . . . ?
N4_17 C4A_17 C5_17 C6_17 -179.6 . . . . ?
N4_17 C4A_17 C8A_17 C1_17 -0.1 . . . . ?
N4_17 C4A_17 C8A_17 C8_17 -179.9 . . . . ?
C4A_17 C5_17 C6_17 N084 -170.0(9) . . . . ?
C4A_17 C5_17 C6_17 C7_17 -0.4 . . . . ?
C5_17 C4A_17 C8A_17 C1_17 180.0 . . . . ?
C5_17 C4A_17 C8A_17 C8_17 0.1 . . . . ?
C5_17 C6_17 C7_17 C8_17 0.1 . . . . ?
C6_17 N084 C191 O092 8(3) . . . . ?
C6_17 N084 C191 C3_18 -171.8(13) . . . . ?
C6_17 C7_17 C8_17 C8A_17 0.4 . . . . ?
C7_17 C8_17 C8A_17 C1_17 179.7 . . . . ?
C7_17 C8_17 C8A_17 C4A_17 -0.5 . . . . ?
C8A_17 C1_17 C2_17 C3_17 0.4 . . . . ?
C8A_17 C4A_17 C5_17 F015 -176.1(8) . . . . ?
C8A_17 C4A_17 C5_17 C6_17 0.4 . . . . ?
C1_18 O061 C328 C429 -168.2(17) . . . . ?
C1_18 C2_18 C3_18 C191 -172.0(11) . . . . ?
C1_18 C2_18 C3_18 N4_18 0.0 . . . . ?
C2_18 C1_18 C8A_18 C4A_18 -0.4 . . . . ?
C2_18 C1_18 C8A_18 C8_18 179.6 . . . . ?
C2_18 C3_18 N4_18 C4A_18 -0.3 . . . . ?
C3_18 N4_18 C4A_18 C5_18 -179.7 . . . . ?
C3_18 N4_18 C4A_18 C8A_18 0.4 . . . . ?
N4_18 C4A_18 C5_18 F002 -9.5(8) . . . . ?
N4_18 C4A_18 C5_18 C6_18 -179.6 . . . . ?
N4_18 C4A_18 C8A_18 C1_18 0.0 . . . . ?
N4_18 C4A_18 C8A_18 C8_18 -180.0 . . . . ?
C4A_18 C5_18 C6_18 N023 -175.8(10) . . . . ?
C4A_18 C5_18 C6_18 C7_18 -0.4 . . . . ?
C5_18 C4A_18 C8A_18 C1_18 -180.0 . . . . ?
C5_18 C4A_18 C8A_18 C8_18 0.0 . . . . ?
C5_18 C6_18 C7_18 C8_18 0.1 . . . . ?
C6_18 N023 C103 O031 1(3) . . . . ?
C6_18 N023 C103 C3_19 -178.8(13) . . . . ?
C6_18 C7_18 C8_18 C8A_18 0.3 . . . . ?
C7_18 C8_18 C8A_18 C1_18 179.7 . . . . ?
C7_18 C8_18 C8A_18 C4A_18 -0.3 . . . . ?
C8A_18 C1_18 C2_18 C3_18 0.4 . . . . ?
C8A_18 C4A_18 C5_18 F002 170.4(8) . . . . ?
C8A_18 C4A_18 C5_18 C6_18 0.4 . . . . ?
C1_19 O068 C311 C357 -176.8(17) . . . . ?
C1_19 C2_19 C3_19 C103 168.8(11) . . . . ?
C1_19 C2_19 C3_19 N4_19 -0.1 . . . . ?
C2_19 C1_19 C8A_19 C4A_19 -0.5 . . . . ?
C2_19 C1_19 C8A_19 C8_19 179.6 . . . . ?
C2_19 C3_19 N4_19 C4A_19 -0.3 . . . . ?
C3_19 N4_19 C4A_19 C5_19 -179.7 . . . . ?
C3_19 N4_19 C4A_19 C8A_19 0.4 . . . . ?
N4_19 C4A_19 C5_19 F006 3.1(9) . . . . ?
N4_19 C4A_19 C5_19 C6_19 -179.6 . . . . ?
N4_19 C4A_19 C8A_19 C1_19 0.0 . . . . ?
N4_19 C4A_19 C8A_19 C8_19 180.0 . . . . ?
C4A_19 C5_19 C6_19 N045 177.2(9) . . . . ?
C4A_19 C5_19 C6_19 C7_19 -0.5 . . . . ?
C5_19 C4A_19 C8A_19 C1_19 -179.9 . . . . ?
C5_19 C4A_19 C8A_19 C8_19 0.0 . . . . ?
C5_19 C6_19 C7_19 C8_19 0.1 . . . . ?
C6_19 N045 C371 O037 -7(3) . . . . ?
C6_19 N045 C371 C3_20 174.7(14) . . . . ?
C6_19 C7_19 C8_19 C8A_19 0.3 . . . . ?
C7_19 C8_19 C8A_19 C1_19 179.6 . . . . ?
C7_19 C8_19 C8A_19 C4A_19 -0.3 . . . . ?
C8A_19 C1_19 C2_19 C3_19 0.5 . . . . ?
C8A_19 C4A_19 C5_19 F006 -176.9(9) . . . . ?
C8A_19 C4A_19 C5_19 C6_19 0.4 . . . . ?
C1_20 O122 C380 C403 81(3) . . . . ?
C1_20 C2_20 C3_20 C371 178.0(13) . . . . ?
C1_20 C2_20 C3_20 N4_20 -0.1 . . . . ?
C2_20 C1_20 C8A_20 C4A_20 -0.4 . . . . ?
C2_20 C1_20 C8A_20 C8_20 179.6 . . . . ?
C2_20 C3_20 N4_20 C4A_20 -0.3 . . . . ?
C3_20 N4_20 C4A_20 C5_20 -179.7 . . . . ?
C3_20 N4_20 C4A_20 C8A_20 0.3 . . . . ?
N4_20 C4A_20 C5_20 F014 -0.7(10) . . . . ?
N4_20 C4A_20 C5_20 C6_20 -179.6 . . . . ?
N4_20 C4A_20 C8A_20 C1_20 0.0 . . . . ?
N4_20 C4A_20 C8A_20 C8_20 180.0 . . . . ?
C4A_20 C5_20 C6_20 N278 178.2(11) . . . . ?
C4A_20 C5_20 C6_20 C7_20 -0.4 . . . . ?
C5_20 C4A_20 C8A_20 C1_20 180.0 . . . . ?
C5_20 C4A_20 C8A_20 C8_20 0.0 . . . . ?
C5_20 C6_20 C7_20 C8_20 0.1 . . . . ?
C6_20 N278 C349 O275 -4(4) . . . . ?
C6_20 N278 C349 C3_21 172.7(16) . . . . ?
C6_20 C7_20 C8_20 C8A_20 0.3 . . . . ?
C7_20 C8_20 C8A_20 C1_20 179.6 . . . . ?
C7_20 C8_20 C8A_20 C4A_20 -0.4 . . . . ?
C8A_20 C1_20 C2_20 C3_20 0.4 . . . . ?
C8A_20 C4A_20 C5_20 F014 179.2(10) . . . . ?
C8A_20 C4A_20 C5_20 C6_20 0.4 . . . . ?
C1_21 O2 C32 C23 177(2) . . . . ?
C1_21 C2_21 C3_21 C349 177.5(15) . . . . ?
C1_21 C2_21 C3_21 N4_21 -0.1 . . . . ?
C2_21 C1_21 C8A_21 C4A_21 -0.5 . . . . ?
C2_21 C1_21 C8A_21 C8_21 179.6 . . . . ?
C2_21 C3_21 N4_21 C4A_21 -0.3 . . . . ?
C3_21 N4_21 C4A_21 C5_21 -179.6 . . . . ?
C3_21 N4_21 C4A_21 C8A_21 0.3 . . . . ?
N4_21 C4A_21 C5_21 F021 0.9(10) . . . . ?
N4_21 C4A_21 C5_21 C6_21 -179.6 . . . . ?
N4_21 C4A_21 C8A_21 C1_21 0.1 . . . . ?
N4_21 C4A_21 C8A_21 C8_21 180.0 . . . . ?
C4A_21 C5_21 C6_21 N218 -176.5(11) . . . . ?
C4A_21 C5_21 C6_21 C7_21 -0.5 . . . . ?
C5_21 C4A_21 C8A_21 C1_21 -180.0 . . . . ?
C5_21 C4A_21 C8A_21 C8_21 -0.1 . . . . ?
C5_21 C6_21 C7_21 C8_21 0.1 . . . . ?
C6_21 N218 C385 O170 8(4) . . . . ?
C6_21 N218 C385 C3_22 -171.6(15) . . . . ?
C6_21 C7_21 C8_21 C8A_21 0.3 . . . . ?
C7_21 C8_21 C8A_21 C1_21 179.6 . . . . ?
C7_21 C8_21 C8A_21 C4A_21 -0.3 . . . . ?
C8A_21 C1_21 C2_21 C3_21 0.5 . . . . ?
C8A_21 C4A_21 C5_21 F021 -179.1(10) . . . . ?
C8A_21 C4A_21 C5_21 C6_21 0.5 . . . . ?
C1_22 O389 C10 C1 165(2) . . . . ?
C1_22 C2_22 C3_22 C385 -175.3(14) . . . . ?
C1_22 C2_22 C3_22 N4_22 -0.1 . . . . ?
C2_22 C1_22 C8A_22 C4A_22 -0.4 . . . . ?
C2_22 C1_22 C8A_22 C8_22 179.6 . . . . ?
C2_22 C3_22 N4_22 C4A_22 -0.3 . . . . ?
C3_22 N4_22 C4A_22 C5_22 -179.6 . . . . ?
C3_22 N4_22 C4A_22 C8A_22 0.3 . . . . ?
N4_22 C4A_22 C5_22 F022 -7.0(10) . . . . ?
N4_22 C4A_22 C5_22 C6_22 -179.6 . . . . ?
N4_22 C4A_22 C8A_22 C1_22 0.0 . . . . ?
N4_22 C4A_22 C8A_22 C8_22 -179.9 . . . . ?
C4A_22 C5_22 C6_22 N087 174.6(12) . . . . ?
C4A_22 C5_22 C6_22 C7_22 -0.5 . . . . ?
C5_22 C4A_22 C8A_22 C1_22 180.0 . . . . ?
C5_22 C4A_22 C8A_22 C8_22 0.0 . . . . ?
C5_22 C6_22 C7_22 C8_22 0.1 . . . . ?
C6_22 N087 C322 O070 -8(3) . . . . ?
C6_22 N087 C322 C3_23 177.8(13) . . . . ?
C6_22 C7_22 C8_22 C8A_22 0.4 . . . . ?
C7_22 C8_22 C8A_22 C1_22 179.7 . . . . ?
C7_22 C8_22 C8A_22 C4A_22 -0.4 . . . . ?
C8A_22 C1_22 C2_22 C3_22 0.4 . . . . ?
C8A_22 C4A_22 C5_22 F022 173.0(11) . . . . ?
C8A_22 C4A_22 C5_22 C6_22 0.4 . . . . ?
C1_23 O269 C387 C442 160(3) . . . . ?
C1_23 C2_23 C3_23 C322 169.8(11) . . . . ?
C1_23 C2_23 C3_23 N4_23 0.0 . . . . ?
C2_23 C1_23 C8A_23 C4A_23 -0.4 . . . . ?
C2_23 C1_23 C8A_23 C8_23 179.6 . . . . ?
C2_23 C3_23 N4_23 C4A_23 -0.4 . . . . ?
C3_23 N4_23 C4A_23 C5_23 -179.6 . . . . ?
C3_23 N4_23 C4A_23 C8A_23 0.4 . . . . ?
N4_23 C4A_23 C5_23 F012 -2.9(10) . . . . ?
N4_23 C4A_23 C5_23 C6_23 -179.6 . . . . ?
N4_23 C4A_23 C8A_23 C1_23 0.0 . . . . ?
N4_23 C4A_23 C8A_23 C8_23 180.0 . . . . ?
C4A_23 C5_23 C6_23 N192 168.2(11) . . . . ?
C4A_23 C5_23 C6_23 C7_23 -0.5 . . . . ?
C5_23 C4A_23 C8A_23 C1_23 180.0 . . . . ?
C5_23 C4A_23 C8A_23 C8_23 0.0 . . . . ?
C5_23 C6_23 C7_23 C8_23 0.1 . . . . ?
C6_23 N192 C78 O282 -11(4) . . . . ?
C6_23 N192 C78 C3_24 167.9(15) . . . . ?
C6_23 C7_23 C8_23 C8A_23 0.3 . . . . ?
C7_23 C8_23 C8A_23 C1_23 179.6 . . . . ?
C7_23 C8_23 C8A_23 C4A_23 -0.4 . . . . ?
C8A_23 C1_23 C2_23 C3_23 0.4 . . . . ?
C8A_23 C4A_23 C5_23 F012 177.1(10) . . . . ?
C8A_23 C4A_23 C5_23 C6_23 0.4 . . . . ?
C1_24 O302 C430 C31 137(4) . . . . ?
C1_24 C2_24 C3_24 C78 175.3(14) . . . . ?
C1_24 C2_24 C3_24 N4_24 0.0 . . . . ?
C2_24 C1_24 C8A_24 C4A_24 -0.4 . . . . ?
C2_24 C1_24 C8A_24 C8_24 179.6 . . . . ?
C2_24 C3_24 N4_24 C4A_24 -0.4 . . . . ?
C3_24 N4_24 C4A_24 C5_24 -179.7 . . . . ?
C3_24 N4_24 C4A_24 C8A_24 0.4 . . . . ?
N4_24 C4A_24 C5_24 F016 0.6(11) . . . . ?
N4_24 C4A_24 C5_24 C6_24 -179.6 . . . . ?
N4_24 C4A_24 C8A_24 C1_24 0.0 . . . . ?
N4_24 C4A_24 C8A_24 C8_24 180.0 . . . . ?
C4A_24 C5_24 C6_24 N150 -177.6(13) . . . . ?
C4A_24 C5_24 C6_24 C7_24 -0.4 . . . . ?
C5_24 C4A_24 C8A_24 C1_24 -180.0 . . . . ?
C5_24 C4A_24 C8A_24 C8_24 0.0 . . . . ?
C5_24 C6_24 C7_24 C8_24 0.1 . . . . ?
C6_24 N150 C7 O216 7(4) . . . . ?
C6_24 N150 C7 C3_13 -174.0(15) . . . . ?
C6_24 C7_24 C8_24 C8A_24 0.3 . . . . ?
C7_24 C8_24 C8A_24 C1_24 179.6 . . . . ?
C7_24 C8_24 C8A_24 C4A_24 -0.4 . . . . ?
C8A_24 C1_24 C2_24 C3_24 0.4 . . . . ?
C8A_24 C4A_24 C5_24 F016 -179.5(11) . . . . ?
C8A_24 C4A_24 C5_24 C6_24 0.4 . . . . ?
C1_25 C2_25 C3_25 C4_25 0.5 . . . . ?
C2_25 C1_25 C6_25 C5_25 -0.2 . . . . ?
C2_25 C3_25 C4_25 C5_25 -0.3 . . . . ?
C3_25 C4_25 C5_25 Cl21 172.6(17) . . . . ?
C3_25 C4_25 C5_25 C6_25 0.0 . . . . ?
C4_25 C5_25 C6_25 C1_25 0.3 . . . . ?
C6_25 C1_25 C2_25 C3_25 -0.2 . . . . ?
C1_26 C2_26 C3_26 C4_26 0.4 . . . . ?
C2_26 C1_26 C6_26 C5_26 -0.1 . . . . ?
C2_26 C3_26 C4_26 C5_26 -0.3 . . . . ?
C3_26 C4_26 C5_26 Cl02 -177.5(14) . . . . ?
C3_26 C4_26 C5_26 C6_26 0.0 . . . . ?
C4_26 C5_26 C6_26 C1_26 0.3 . . . . ?
C6_26 C1_26 C2_26 C3_26 -0.2 . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
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 0.382 0.094 -0.099 6325 1590 ' '
2 0.780 0.188 0.314 11 -2 ' '
3 0.802 0.467 0.929 79 8 ' '
4 0.198 0.533 0.070 79 8 ' '
5 0.220 0.812 0.686 11 -2 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_original_sample_id qf12
_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 2.387
_oxdiff_exptl_absorpt_empirical_full_min 0.517
