# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_4857-yzy-2
_database_code_depnum_ccdc_archive 'CCDC 2518798'
loop_
_audit_author_name
_audit_author_address
'kuirong Fu'
;Si Chuan University
China
;
_audit_update_record             
;
2025-12-25 deposited with the CCDC.	2026-02-09 downloaded from the CCDC.
;
_audit_creation_date             2024-11-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
# start Validation Reply Form
_vrf_PLAT340_4857-yzy-2          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01065 Ang.
RESPONSE: Due to disorder.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C176 H248 N16 O24, 5(C H Cl3)'
_chemical_formula_sum            'C181 H253 Cl15 N16 O24'
_chemical_formula_weight         3568.73
_chemical_absolute_configuration ad
_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'
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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   19.9118(2)
_cell_length_b                   22.9284(3)
_cell_length_c                   40.5812(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18527.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    31689
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      74.4260
_cell_measurement_theta_min      2.1620
_shelx_estimated_absorpt_T_max   0.625
_shelx_estimated_absorpt_T_min   0.625
_exptl_absorpt_coefficient_mu    2.593
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.106a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             7592
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            102474
_diffrn_reflns_point_group_measured_fraction_full 0.768
_diffrn_reflns_point_group_measured_fraction_max 0.750
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.943
_diffrn_reflns_theta_min         2.177
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -127.00 -87.00   0.50    0.40    --  -52.00 -94.00 120.00   80
  2  ω    -93.00  -6.00   0.50    0.40    --  -39.45 -75.00  55.00  174
  3  ω    -97.00 -42.00   0.50    0.40    --  -39.45 125.00 150.00  110
  4  ω    -94.00 -27.00   0.50    0.40    --  -39.45 121.00-104.00  134
  5  ω     75.00 100.00   0.50    1.30    --  111.82 -77.00-180.00   50
  6  ω     47.00  83.00   0.50    1.30    --  111.82 -77.00-150.00   72
  7  ω     46.00  71.00   0.50    1.30    --  111.82 -77.00-180.00   50
  8  ω     38.00  63.00   0.50    1.30    --  111.82 -61.00-180.00   50
  9  ω     39.00  68.00   0.50    1.30    --  111.82 -61.00-150.00   58
 10  ω     52.00 102.00   0.50    1.30    --  111.82 -77.00 -30.00  100
 11  ω     41.00  81.00   0.50    1.30    --  111.82 -75.00  55.00   80
 12  ω     38.00  63.00   0.50    1.30    --  111.82 -61.00  90.00   50
 13  ω     38.00  82.00   0.50    1.30    --  111.82 -94.00  60.00   88
 14  ω     41.00 107.00   0.50    1.30    --  111.82-121.00 172.00  132
 15  ω     48.00 131.00   0.50    1.30    --  111.82-152.00  12.00  166
 16  ω     19.00  76.00   0.50    0.40    --   39.45-125.00 -90.00  114
 17  ω     38.00  64.00   0.50    1.30    --  111.82-111.00   0.00   52
 18  ω     81.00 108.00   0.50    1.30    --  111.82-111.00   0.00   54
 19  ω     39.00  64.00   0.50    1.30    --  111.82-111.00-150.00   50
 20  ω     70.00 106.00   0.50    1.30    --  111.82-111.00-150.00   72
 21  ω     87.00 164.00   0.50    1.30    --  111.82  46.00  27.00  154
 22  ω    129.00 172.00   0.50    1.30    --  111.82 111.00  30.00   86
 23  ω     84.00 126.00   0.50    1.30    --  111.82 111.00  30.00   84
 24  ω     92.00 130.00   0.50    1.30    --  111.82 111.00 -90.00   76
 25  ω    137.00 170.00   0.50    1.30    --  111.82 111.00 -90.00   66
 26  ω    142.00 175.00   0.50    1.30    --  111.82  75.00-176.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0317091000
_diffrn_orient_matrix_UB_12      0.0148404000
_diffrn_orient_matrix_UB_13      -0.0553707000
_diffrn_orient_matrix_UB_21      0.0556868000
_diffrn_orient_matrix_UB_22      -0.0159160000
_diffrn_orient_matrix_UB_23      -0.0372460000
_diffrn_orient_matrix_UB_31      -0.0434284000
_diffrn_orient_matrix_UB_32      -0.0311182000
_diffrn_orient_matrix_UB_33      -0.0073590000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.496
_reflns_Friedel_fraction_full    0.529
_reflns_Friedel_fraction_max     0.505
_reflns_number_gt                24851
_reflns_number_total             28951
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.106a 64-bit (release 01-02-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.356
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.139
_refine_ls_abs_structure_details 
;
 Flack x determined using 6691 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.506(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2950
_refine_ls_number_reflns         28951
_refine_ls_number_restraints     2482
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.1116
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.3000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3155
_refine_ls_wR_factor_ref         0.3383
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups,
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C181-Cl13
 1.79 with sigma of 0.01
 C175-C172 = C176-C175 = C173-C172 = C174-C173
 1.54 with sigma of 0.01
 C73-C72 = C73A-C72A
 1.54 with sigma of 0.01
 C110-C109 = C111-C110 = C112-C109 = C113-C112 = C109-C108
 1.54 with sigma of 0.01
 C156-C153 = C157-C156
 1.54 with sigma of 0.01
 C70-C72 = C70-C72A = C71-C73 = C71-C73A
 2.515 with sigma of 0.02
 C121-C120 \\sim C195-C121
 with sigma of 0.02
 N12-C120 \\sim N12-C195
 with sigma of 0.02
 O17-C120 \\sim O17A-C195
 with sigma of 0.02
 Cl8-Cl7 \\sim Cl8A-Cl7A
 with sigma of 0.02
 Cl7A-C179 \\sim Cl7-C179
 with sigma of 0.02
 Cl8A-C179 \\sim Cl8-C179
 with sigma of 0.02
 Cl12-C180 \\sim Cl17-C180
 with sigma of 0.02
 Cl16-C180 \\sim Cl11-C180
 with sigma of 0.02
 Cl11-Cl12 \\sim Cl16-Cl17
 with sigma of 0.02
3. Restrained planarity
 C33, N4, C32, O5
 with sigma of 0.01
 C121, N12, C195, O17A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C159 \\sim C160 \\sim C161 \\sim C162 \\sim C163: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C171 \\sim C172 \\sim C173 \\sim C174 \\sim C175 \\sim C176 \\sim C202 \\sim
C203 \\sim C204 \\sim C205 \\sim C206: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C153 \\sim C156 \\sim C157 \\sim C196 \\sim C197: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C105 \\sim C114 \\sim C115 \\sim C116 \\sim C117 \\sim C118 \\sim C119 \\sim
O16 \\sim C189 \\sim C190 \\sim C191 \\sim C192 \\sim C193 \\sim C194 \\sim
O16A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
O15 \\sim C108 \\sim C109 \\sim C110 \\sim C111 \\sim C112 \\sim C113 \\sim
C183 \\sim C184 \\sim C185 \\sim C186 \\sim C187 \\sim C188: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C92 \\sim C95 \\sim C96 \\sim C97 \\sim C98 \\sim C99 \\sim C100 \\sim O3 \\sim
C95A \\sim C96A \\sim C97A \\sim C98A \\sim C99A \\sim C182 \\sim O13A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C4 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim O1 \\sim C7A
\\sim C8A \\sim C9A \\sim C10A \\sim C11A \\sim C12A \\sim O1A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim C88 \\sim C84A \\sim C85A
\\sim C86A \\sim C87A \\sim C88A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75 \\sim C72A \\sim C73A \\sim C74A
\\sim C75A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C33 \\sim N4 \\sim C32 \\sim O5 \\sim C32A \\sim O5A: within 3A with sigma of
0.01 and sigma for terminal atoms of 0.2 within 3A
C13 \\sim C18 \\sim C19 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C20 \\sim
C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim
C29 \\sim C30 \\sim C31 \\sim N3 \\sim O2 \\sim O3 \\sim O4 \\sim C14A \\sim
C15A \\sim C16A \\sim C17A \\sim C20A \\sim C21A \\sim C22A \\sim C23A \\sim
C24A \\sim C25A \\sim C26A \\sim C27A \\sim C28A \\sim C29A \\sim C30A \\sim
C31A \\sim N3A \\sim O2A \\sim O3A \\sim O4A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C65 \\sim C68 \\sim C69 \\sim C68A \\sim C69A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C121 \\sim N12 \\sim C120 \\sim O17 \\sim C195 \\sim O17A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.2 within 2A
Cl4 \\sim C178 \\sim Cl5 \\sim Cl6 \\sim Cl4A \\sim Cl6A \\sim C207 \\sim Cl5A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C179 \\sim Cl7 \\sim Cl7A \\sim Cl8 \\sim Cl8A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
Cl3A \\sim C208 \\sim Cl1A \\sim Cl2A \\sim Cl3 \\sim C177 \\sim Cl1 \\sim Cl2:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Cl12 \\sim Cl17 \\sim Cl11 \\sim Cl16 \\sim C180: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
Cl20 \\sim Cl19 \\sim C209 \\sim Cl18 \\sim Cl15 \\sim C181 \\sim Cl13 \\sim
Cl14: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
Uanis(C32A) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O5A)
\\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(C25A) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
5. Same fragment restrains
{C4, C7A, C8A, C9A, C10A, C11A, C12A, O1A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C4, C7, C8, C9, C10, C11, C12, O1}
{C13, C18, C19, C14A, C15A, C16A, C17A, C20A, C21A, C22A, C23A, C24A, C25A,
C26A, C27A, C28A, C29A, C30A, C31A, N3A, O2A, O3A, O4A} sigma for 1-2: 0.01,
1-3: 0.01
as in
{C13, C18, C19, C14, C15, C16, C17, C20, C21, C22, C23, C24, C25, C26, C27,
C28, C29, C30, C31, N3, O2, O3, O4}
{C33, N4, C32A, O5A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C33, N4, C32, O5}
{C65, C68A, C69A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C65, C68, C69}
{C71, C72A, C73A, C74A, C75A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C71, C72, C73, C74, C75}
{C83, C84A, C85A, C86A, C87A, C88A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C83, C84, C85, C86, C87, C88}
{C92, C95A, C96A, C97A, C98A, C99A, C182, O13A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C92, C95, C96, C97, C98, C99, C100, O13}
{C105, C189, C190, C191, C192, C193, C194, O16A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C105, C114, C115, C116, C117, C118, C119, O16}
{C153, C196, C197} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C153, C156, C157}
{C171, C202, C203, C204, C205, C206} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C171, C172, C173, C174, C175, C176}
{O15, C183, C184, C185, C186, C187, C188} sigma for 1-2: 0.01, 1-3: 0.01
as in
{O15, C108, C109, C110, C111, C112, C113}
{C207, Cl4A, Cl5A, Cl6A} sigma for 1-2: 0.02, 1-3: 0.02
as in
{C178, Cl4, Cl5, Cl6}
{C208, Cl1A, Cl2A, Cl3A} sigma for 1-2: 0.02, 1-3: 0.02
as in
{C177, Cl1, Cl2, Cl3}
{C209, Cl18, Cl19, Cl20} sigma for 1-2: 0.02, 1-3: 0.02
as in
{C181, Cl13, Cl14, Cl15}
6. Others
 Sof(H19A)=Sof(C14A)=Sof(C15A)=Sof(C16A)=Sof(H16L)=Sof(C17A)=Sof(C20A)=
 Sof(H20M)=Sof(H20N)=Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(H22C)=Sof(H22D)=
 Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C24A)=Sof(H24C)=Sof(H24D)=
 Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C26A)=Sof(H26C)=Sof(H26D)=
 Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28C)=Sof(H28D)=Sof(C29A)=Sof(H29D)=
 Sof(H29E)=Sof(H29F)=Sof(C30A)=Sof(H30C)=Sof(H30D)=Sof(C31A)=Sof(H31D)=
 Sof(H31E)=Sof(H31F)=Sof(N3A)=Sof(H3AA)=Sof(O2A)=Sof(O3A)=Sof(O4A)=1-FVAR(1)
 Sof(H19)=Sof(C14)=Sof(C15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(C20)=Sof(H20A)=
 Sof(H20B)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C23)=Sof(H23A)=
 Sof(H23B)=Sof(H23C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(H25A)=Sof(H25B)=
 Sof(H25C)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28A)=
 Sof(H28B)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30)=Sof(H30A)=Sof(H30B)=
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(N3)=Sof(H3A)=Sof(O2)=Sof(O3)=
 Sof(O4)=FVAR(1)
 Sof(H4B)=Sof(C32A)=Sof(O5A)=1-FVAR(2)
 Sof(H4A)=Sof(C32)=Sof(O5)=FVAR(2)
 Sof(H71A)=Sof(C72A)=Sof(H72C)=Sof(H72D)=Sof(C73A)=Sof(H73D)=Sof(H73E)=
 Sof(H73F)=Sof(C74A)=Sof(H74C)=Sof(H74D)=Sof(C75A)=Sof(H75D)=Sof(H75E)=
 Sof(H75F)=1-FVAR(3)
 Sof(H71)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=
 Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=FVAR(3)
 Sof(H83C)=Sof(H83D)=Sof(C84A)=Sof(H84A)=Sof(C85A)=Sof(H85C)=Sof(H85D)=
 Sof(C86A)=Sof(H86D)=Sof(H86E)=Sof(H86F)=Sof(C87A)=Sof(H87C)=Sof(H87D)=
 Sof(C88A)=Sof(H88D)=Sof(H88E)=Sof(H88F)=1-FVAR(4)
 Sof(H83A)=Sof(H83B)=Sof(C84)=Sof(H84)=Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(C86)=
 Sof(H86A)=Sof(H86B)=Sof(H86C)=Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(C88)=Sof(H88A)=
 Sof(H88B)=Sof(H88C)=FVAR(4)
 Sof(H65A)=Sof(C68A)=Sof(H68C)=Sof(H68D)=Sof(C69A)=Sof(H69D)=Sof(H69E)=
 Sof(H69F)=1-FVAR(5)
 Sof(H65)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=
 FVAR(5)
 Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C8A)=Sof(H8AA)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=
 Sof(C10A)=Sof(H10I)=Sof(H10J)=Sof(H10K)=Sof(C11A)=Sof(H11Y)=Sof(H)=Sof(C12A)=
 Sof(H12I)=Sof(H12J)=Sof(H12K)=Sof(O1A)=1-FVAR(6)
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=
 Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=
 Sof(H12B)=Sof(H12C)=Sof(O1)=FVAR(6)
 Sof(C95A)=Sof(H95C)=Sof(H95D)=Sof(C96A)=Sof(H96A)=Sof(C97A)=Sof(H97C)=
 Sof(H97D)=Sof(C98A)=Sof(H98D)=Sof(H98E)=Sof(H98F)=Sof(C99A)=Sof(H99C)=
 Sof(H99D)=Sof(C182)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(O13A)=1-FVAR(7)
 Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(C96)=Sof(H96)=Sof(C97)=Sof(H97A)=Sof(H97B)=
 Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(H98C)=Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(C100)=
 Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(O13)=FVAR(7)
 Sof(C183)=Sof(H18D)=Sof(H18E)=Sof(C184)=Sof(H184)=Sof(C185)=Sof(H18F)=
 Sof(H18G)=Sof(C186)=Sof(H18H)=Sof(H18I)=Sof(H18J)=Sof(C187)=Sof(H18K)=
 Sof(H18L)=Sof(C188)=Sof(H18M)=Sof(H18N)=Sof(H18O)=1-FVAR(8)
 Sof(C108)=Sof(H10G)=Sof(H10H)=Sof(C109)=Sof(H109)=Sof(C110)=Sof(H11O)=
 Sof(H11P)=Sof(C111)=Sof(H11Q)=Sof(H11R)=Sof(H11S)=Sof(C112)=Sof(H11T)=
 Sof(H11U)=Sof(C113)=Sof(H11V)=Sof(H11W)=Sof(H11X)=FVAR(8)
 Sof(C189)=Sof(H18P)=Sof(H18Q)=Sof(C190)=Sof(H190)=Sof(C191)=Sof(H19B)=
 Sof(H19C)=Sof(C192)=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C193)=Sof(H19G)=
 Sof(H19H)=Sof(C194)=Sof(H19I)=Sof(H19J)=Sof(H19K)=Sof(O16A)=1-FVAR(9)
 Sof(C114)=Sof(H11C)=Sof(H11D)=Sof(C115)=Sof(H115)=Sof(C116)=Sof(H11E)=
 Sof(H11F)=Sof(C117)=Sof(H11G)=Sof(H11H)=Sof(H11I)=Sof(C118)=Sof(H11J)=
 Sof(H11K)=Sof(C119)=Sof(H11L)=Sof(H11M)=Sof(H11N)=Sof(O16)=FVAR(9)
 Sof(H12H)=Sof(C195)=Sof(O17A)=1-FVAR(10)
 Sof(H12)=Sof(C120)=Sof(O17)=FVAR(10)
 Sof(H15C)=Sof(C196)=Sof(H19L)=Sof(H19M)=Sof(C197)=Sof(H19N)=Sof(H19O)=
 Sof(H19P)=1-FVAR(11)
 Sof(H153)=Sof(C156)=Sof(H15D)=Sof(H15E)=Sof(C157)=Sof(H15F)=Sof(H15G)=
 Sof(H15H)=FVAR(11)
 Sof(H17C)=Sof(H17D)=Sof(C202)=Sof(H202)=Sof(C203)=Sof(H20C)=Sof(H20D)=
 Sof(C204)=Sof(H20E)=Sof(H20F)=Sof(H20G)=Sof(C205)=Sof(H20H)=Sof(H20I)=
 Sof(C206)=Sof(H20J)=Sof(H20K)=Sof(H20L)=1-FVAR(12)
 Sof(H17A)=Sof(H17B)=Sof(C172)=Sof(H172)=Sof(C173)=Sof(H17E)=Sof(H17F)=
 Sof(C174)=Sof(H17G)=Sof(H17H)=Sof(H17I)=Sof(C175)=Sof(H17J)=Sof(H17K)=
 Sof(C176)=Sof(H17L)=Sof(H17M)=Sof(H17N)=FVAR(12)
 Sof(C207)=Sof(H207)=Sof(Cl4A)=Sof(Cl5A)=Sof(Cl6A)=1-FVAR(13)
 Sof(C178)=Sof(H178)=Sof(Cl4)=Sof(Cl5)=Sof(Cl6)=FVAR(13)
 Sof(H17O)=Sof(Cl8A)=Sof(Cl7A)=1-FVAR(14)
 Sof(H179)=Sof(Cl7)=Sof(Cl8)=FVAR(14)
 Sof(C208)=Sof(H208)=Sof(Cl1A)=Sof(Cl2A)=Sof(Cl3A)=1-FVAR(15)
 Sof(C177)=Sof(H177)=Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=FVAR(15)
 Sof(H18R)=Sof(Cl17)=Sof(Cl16)=1-FVAR(16)
 Sof(H180)=Sof(Cl11)=Sof(Cl12)=FVAR(16)
 Sof(C209)=Sof(H209)=Sof(Cl18)=Sof(Cl19)=Sof(Cl20)=1-FVAR(17)
 Sof(C181)=Sof(H181)=Sof(Cl13)=Sof(Cl14)=Sof(Cl15)=FVAR(17)
7.a Riding coordinates:
 C206(H20J,H20K,H20L), C10A(H10I,H10J,H10K), C12A(H12I,H12J,H12K), C29A(H29D,
 H29E,H29F), C98A(H98D,H98E,H98F), C186(H18H,H18I,H18J), C188(H18M,H18N,H18O),
 C192(H19D,H19E,H19F), C194(H19I,H19J,H19K)
7.b Ternary CH refined with riding coordinates:
 C8(H8), C21(H21), C27(H27), C40(H40), C52(H52), C65(H65), C65(H65A), C71(H71),
  C71(H71A), C84(H84), C96(H96), C115(H115), C128(H128), C140(H140), C153(H153),
  C153(H15C), C159(H159), C172(H172), C109(H109), C202(H202), C178(H178),
 C177(H177), C179(H17O), C179(H179), C180(H18R), C180(H180), C181(H181),
 C8A(H8AA), C21A(H21A), C27A(H27A), C84A(H84A), C96A(H96A), C184(H184),
 C190(H190), C207(H207), C208(H208), C209(H209)
7.c Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B), C11(H11A,H11B), C20(H20A,H20B), C22(H22A,H22B),
 C24(H24A,H24B), C26(H26A,H26B), C28(H28A,H28B), C30(H30A,H30B), C39(H39A,H39B),
  C41(H41A,H41B), C43(H43A,H43B), C51(H51A,H51B), C53(H53A,H53B), C55(H55A,
 H55B), C64(H64A,H64B), C68(H68A,H68B), C66(H66A,H66B), C70(H70A,H70B),
 C72(H72A,H72B), C74(H74A,H74B), C83(H83A,H83B), C83(H83C,H83D), C85(H85A,H85B),
  C87(H87A,H87B), C95(H95A,H95B), C97(H97A,H97B), C99(H99A,H99B), C114(H11C,
 H11D), C116(H11E,H11F), C118(H11J,H11K), C127(H12D,H12E), C129(H12F,H12G),
 C131(H13D,H13E), C139(H13I,H13J), C141(H14A,H14B), C143(H14F,H14G), C152(H15A,
 H15B), C156(H15D,H15E), C154(H15I,H15J), C158(H15N,H15O), C160(H16A,H16B),
 C162(H16F,H16G), C171(H17A,H17B), C171(H17C,H17D), C173(H17E,H17F), C175(H17J,
 H17K), C108(H10G,H10H), C110(H11O,H11P), C112(H11T,H11U), C203(H20C,H20D),
 C205(H20H,H20I), C7A(H7AA,H7AB), C9A(H9AA,H9AB), C11A(H11Y,H), C20A(H20M,H20N),
  C22A(H22C,H22D), C24A(H24C,H24D), C26A(H26C,H26D), C28A(H28C,H28D), C30A(H30C,
 H30D), C68A(H68C,H68D), C72A(H72C,H72D), C74A(H74C,H74D), C85A(H85C,H85D),
 C87A(H87C,H87D), C95A(H95C,H95D), C97A(H97C,H97D), C99A(H99C,H99D), C183(H18D,
 H18E), C185(H18F,H18G), C187(H18K,H18L), C189(H18P,H18Q), C191(H19B,H19C),
 C193(H19G,H19H), C196(H19L,H19M)
7.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C19(H19), C19(H19A), C16(H16), N3(H3A), N4(H4A),
 N4(H4B), C35(H35), C36(H36), C38(H38), C46(H46), C47(H47), C50(H50), C60(H60),
 C63(H63), C79(H79), C80(H80), C82(H82), C90(H90), C91(H91), C94(H94),
 C104(H104), C107(H107), C123(H123), C124(H124), C126(H126), C134(H134),
 C135(H135), C138(H138), C148(H148), C151(H151), C167(H167), C168(H168),
 C170(H170), N7(H7), N8(H8A), N11(H11), N12(H12), N12(H12H), N15(H15),
 N16(H16K), C16A(H16L), N3A(H3AA)
7.e Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C23(H23A,H23B,H23C), C25(H25A,H25B,
 H25C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C42(H42A,H42B,H42C), C44(H44A,
 H44B,H44C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C69(H69A,H69B,H69C),
 C67(H67A,H67B,H67C), C73(H73A,H73B,H73C), C75(H75A,H75B,H75C), C86(H86A,H86B,
 H86C), C88(H88A,H88B,H88C), C98(H98A,H98B,H98C), C100(H10D,H10E,H10F),
 C117(H11G,H11H,H11I), C119(H11L,H11M,H11N), C130(H13A,H13B,H13C), C132(H13F,
 H13G,H13H), C142(H14C,H14D,H14E), C144(H14H,H14I,H14J), C157(H15F,H15G,H15H),
 C155(H15K,H15L,H15M), C161(H16C,H16D,H16E), C163(H16H,H16I,H16J), C174(H17G,
 H17H,H17I), C176(H17L,H17M,H17N), C111(H11Q,H11R,H11S), C113(H11V,H11W,H11X),
 C204(H20E,H20F,H20G), C23A(H23D,H23E,H23F), C25A(H25D,H25E,H25F), C31A(H31D,
 H31E,H31F), C69A(H69D,H69E,H69F), C73A(H73D,H73E,H73F), C75A(H75D,H75E,H75F),
 C86A(H86D,H86E,H86F), C88A(H88D,H88E,H88F), C182(H18A,H18B,H18C), C197(H19N,
 H19O,H19P)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6542(4) 0.6563(3) 0.32157(18) 0.0431(15) Uani 1 1 d . . . . .
C2 C 0.6406(4) 0.7118(3) 0.3100(2) 0.0505(19) Uani 1 1 d . . . . .
H2 H 0.665325 0.726915 0.291859 0.061 Uiso 1 1 calc R U . . .
C3 C 0.5908(5) 0.7456(4) 0.3247(2) 0.062(2) Uani 1 1 d . . . . .
H3 H 0.583027 0.784422 0.317457 0.074 Uiso 1 1 calc R U . . .
C4 C 0.5531(4) 0.7225(4) 0.3499(2) 0.0547(19) Uani 1 1 d D U . . .
C7 C 0.5065(5) 0.8192(4) 0.3635(3) 0.0402(18) Uani 0.684(9) 1 d D U P A 1
H7A H 0.486563 0.828848 0.341825 0.048 Uiso 0.684(9) 1 calc R U P A 1
H7B H 0.552695 0.835177 0.364130 0.048 Uiso 0.684(9) 1 calc R U P A 1
C8 C 0.4656(5) 0.8457(4) 0.3903(3) 0.0429(19) Uani 0.684(9) 1 d D U P A 1
H8 H 0.418972 0.829864 0.388231 0.051 Uiso 0.684(9) 1 calc R U P A 1
C9 C 0.4913(5) 0.8297(4) 0.4253(3) 0.046(2) Uani 0.684(9) 1 d D U P A 1
H9A H 0.484559 0.787328 0.428831 0.055 Uiso 0.684(9) 1 calc R U P A 1
H9B H 0.463661 0.850558 0.441791 0.055 Uiso 0.684(9) 1 calc R U P A 1
C10 C 0.5665(7) 0.8443(5) 0.4317(3) 0.059(3) Uani 0.684(9) 1 d D U P A 1
H10A H 0.584643 0.865806 0.412805 0.088 Uiso 0.684(9) 1 calc R U P A 1
H10B H 0.591877 0.808061 0.434669 0.088 Uiso 0.684(9) 1 calc R U P A 1
H10C H 0.570365 0.868276 0.451588 0.088 Uiso 0.684(9) 1 calc R U P A 1
C11 C 0.4611(6) 0.9108(4) 0.3867(3) 0.048(2) Uani 0.684(9) 1 d D U P A 1
H11A H 0.433933 0.926404 0.405146 0.058 Uiso 0.684(9) 1 calc R U P A 1
H11B H 0.506878 0.927323 0.388810 0.058 Uiso 0.684(9) 1 calc R U P A 1
C12 C 0.4313(9) 0.9317(6) 0.3550(4) 0.067(3) Uani 0.684(9) 1 d D U P A 1
H12A H 0.460480 0.920328 0.336688 0.101 Uiso 0.684(9) 1 calc R U P A 1
H12B H 0.427104 0.974278 0.355604 0.101 Uiso 0.684(9) 1 calc R U P A 1
H12C H 0.386829 0.914199 0.352088 0.101 Uiso 0.684(9) 1 calc R U P A 1
O1 O 0.5084(4) 0.7567(3) 0.3678(2) 0.0420(17) Uani 0.684(9) 1 d D U P A 1
C5 C 0.5658(4) 0.6666(3) 0.36233(17) 0.0405(14) Uani 1 1 d . . . . .
C6 C 0.6146(4) 0.6344(3) 0.3473(2) 0.0444(15) Uani 1 1 d . . . . .
H6 H 0.622023 0.595539 0.354594 0.053 Uiso 1 1 calc R U . . .
C13 C 0.5276(4) 0.6360(3) 0.38844(18) 0.0394(13) Uani 1 1 d D U . . .
C18 C 0.4043(3) 0.5816(3) 0.47374(17) 0.0378(13) Uani 1 1 d D U . . .
C19 C 0.4486(3) 0.6008(3) 0.44925(16) 0.0354(12) Uani 1 1 d D U . . .
H19 H 0.492998 0.585643 0.448540 0.042 Uiso 0.650(6) 1 calc R U P B 1
H19A H 0.495568 0.594030 0.450883 0.042 Uiso 0.350(6) 1 calc R U P B 2
C14 C 0.4284(4) 0.6421(4) 0.4257(2) 0.031(2) Uani 0.650(6) 1 d D U P B 1
C15 C 0.3639(5) 0.6662(5) 0.4263(2) 0.0350(17) Uani 0.650(6) 1 d D U P B 1
C16 C 0.3194(4) 0.6482(5) 0.4504(2) 0.0339(17) Uani 0.650(6) 1 d D U P B 1
H16 H 0.275464 0.664205 0.451131 0.041 Uiso 0.650(6) 1 calc R U P B 1
C17 C 0.3387(4) 0.6068(5) 0.4736(2) 0.037(2) Uani 0.650(6) 1 d D U P B 1
C20 C 0.2858(4) 0.7181(4) 0.3915(2) 0.0360(17) Uani 0.650(6) 1 d D U P B 1
H20A H 0.278118 0.760277 0.387690 0.043 Uiso 0.650(6) 1 calc R U P B 1
H20B H 0.251965 0.704264 0.407545 0.043 Uiso 0.650(6) 1 calc R U P B 1
C21 C 0.2777(6) 0.6851(5) 0.3591(3) 0.0487(19) Uani 0.650(6) 1 d D U P B 1
H21 H 0.233491 0.697496 0.349754 0.058 Uiso 0.650(6) 1 calc R U P B 1
C22 C 0.2734(7) 0.6199(6) 0.3639(4) 0.061(2) Uani 0.650(6) 1 d D U P B 1
H22A H 0.275471 0.600957 0.341973 0.073 Uiso 0.650(6) 1 calc R U P B 1
H22B H 0.313180 0.606941 0.376539 0.073 Uiso 0.650(6) 1 calc R U P B 1
C23 C 0.2119(8) 0.5991(7) 0.3812(4) 0.069(3) Uani 0.650(6) 1 d D U P B 1
H23A H 0.172255 0.617659 0.371433 0.104 Uiso 0.650(6) 1 calc R U P B 1
H23B H 0.214724 0.609320 0.404580 0.104 Uiso 0.650(6) 1 calc R U P B 1
H23C H 0.208282 0.556676 0.378880 0.104 Uiso 0.650(6) 1 calc R U P B 1
C24 C 0.3307(7) 0.7010(6) 0.3335(3) 0.056(3) Uani 0.650(6) 1 d D U P B 1
H24A H 0.318502 0.682379 0.312291 0.067 Uiso 0.650(6) 1 calc R U P B 1
H24B H 0.374378 0.684585 0.340507 0.067 Uiso 0.650(6) 1 calc R U P B 1
C25 C 0.3396(7) 0.7678(7) 0.3275(3) 0.060(3) Uani 0.650(6) 1 d D U P B 1
H25A H 0.302915 0.782176 0.313649 0.090 Uiso 0.650(6) 1 calc R U P B 1
H25B H 0.382639 0.774963 0.316535 0.090 Uiso 0.650(6) 1 calc R U P B 1
H25C H 0.338881 0.788292 0.348745 0.090 Uiso 0.650(6) 1 calc R U P B 1
C26 C 0.2410(5) 0.6191(5) 0.5067(3) 0.0435(19) Uani 0.650(6) 1 d D U P B 1
H26A H 0.207141 0.615170 0.488946 0.052 Uiso 0.650(6) 1 calc R U P B 1
H26B H 0.252643 0.660934 0.508827 0.052 Uiso 0.650(6) 1 calc R U P B 1
C27 C 0.2124(5) 0.5969(5) 0.5388(2) 0.0420(18) Uani 0.650(6) 1 d D U P B 1
H27 H 0.200621 0.554860 0.535635 0.050 Uiso 0.650(6) 1 calc R U P B 1
C28 C 0.1477(5) 0.6294(5) 0.5483(3) 0.053(2) Uani 0.650(6) 1 d D U P B 1
H28A H 0.116829 0.628612 0.529148 0.063 Uiso 0.650(6) 1 calc R U P B 1
H28B H 0.125739 0.607911 0.566456 0.063 Uiso 0.650(6) 1 calc R U P B 1
C29 C 0.1572(8) 0.6920(6) 0.5588(5) 0.062(3) Uani 0.650(6) 1 d D U P B 1
H29A H 0.196765 0.708282 0.547792 0.093 Uiso 0.650(6) 1 calc R U P B 1
H29B H 0.163521 0.693625 0.582728 0.093 Uiso 0.650(6) 1 calc R U P B 1
H29C H 0.117368 0.714707 0.552720 0.093 Uiso 0.650(6) 1 calc R U P B 1
C30 C 0.2667(5) 0.6002(6) 0.5656(3) 0.049(2) Uani 0.650(6) 1 d D U P B 1
H30A H 0.307173 0.578923 0.558155 0.059 Uiso 0.650(6) 1 calc R U P B 1
H30B H 0.279285 0.641472 0.569274 0.059 Uiso 0.650(6) 1 calc R U P B 1
C31 C 0.2411(7) 0.5736(7) 0.5979(3) 0.059(3) Uani 0.650(6) 1 d D U P B 1
H31A H 0.199669 0.551766 0.593657 0.089 Uiso 0.650(6) 1 calc R U P B 1
H31B H 0.231984 0.604849 0.613762 0.089 Uiso 0.650(6) 1 calc R U P B 1
H31C H 0.275214 0.547285 0.606876 0.089 Uiso 0.650(6) 1 calc R U P B 1
N3 N 0.4727(4) 0.6636(4) 0.4014(2) 0.030(2) Uani 0.650(6) 1 d D U P B 1
H3A H 0.463943 0.698674 0.393681 0.035 Uiso 0.650(6) 1 calc R U P B 1
O2 O 0.5405(7) 0.5838(4) 0.3960(4) 0.053(4) Uani 0.650(6) 1 d D U P B 1
O3 O 0.3507(3) 0.7096(3) 0.40436(17) 0.0377(14) Uani 0.650(6) 1 d D U P B 1
O4 O 0.2989(3) 0.5869(4) 0.49843(18) 0.0399(15) Uani 0.650(6) 1 d D U P B 1
C33 C 0.4991(4) 0.4990(4) 0.5391(2) 0.0516(16) Uani 1 1 d D U . . .
N4 N 0.4236(3) 0.5443(3) 0.49958(17) 0.0454(13) Uani 1 1 d D U . . .
H4A H 0.394749 0.518496 0.507144 0.055 Uiso 0.454(18) 1 calc R U P C 1
H4B H 0.392592 0.533171 0.513686 0.055 Uiso 0.546(18) 1 calc R U P C 2
C32 C 0.4854(6) 0.5472(5) 0.5130(3) 0.048(3) Uani 0.454(18) 1 d D U P C 1
O5 O 0.5280(7) 0.5822(7) 0.5065(4) 0.082(5) Uani 0.454(18) 1 d D U P C 1
C34 C 0.4508(4) 0.4711(3) 0.55918(18) 0.0409(14) Uani 1 1 d . . . . .
C35 C 0.4735(4) 0.4399(3) 0.58648(18) 0.0414(14) Uani 1 1 d . . . . .
H35 H 0.441814 0.421965 0.600722 0.050 Uiso 1 1 calc R U . . .
C36 C 0.5416(4) 0.4347(3) 0.59325(17) 0.0420(14) Uani 1 1 d . . . . .
H36 H 0.556114 0.412582 0.611723 0.050 Uiso 1 1 calc R U . . .
C37 C 0.5883(4) 0.4617(4) 0.57301(19) 0.0461(15) Uani 1 1 d . . . . .
C38 C 0.5666(4) 0.4919(4) 0.5461(2) 0.056(2) Uani 1 1 d . . . . .
H38 H 0.598862 0.508640 0.531726 0.067 Uiso 1 1 calc R U . . .
C39 C 0.3374(4) 0.4368(3) 0.56180(19) 0.0465(16) Uani 1 1 d . . . . .
H39A H 0.291488 0.452925 0.559720 0.056 Uiso 1 1 calc R U . . .
H39B H 0.345046 0.426680 0.585212 0.056 Uiso 1 1 calc R U . . .
C40 C 0.3438(4) 0.3821(3) 0.54062(18) 0.0419(14) Uani 1 1 d . . . . .
H40 H 0.390642 0.367121 0.543106 0.050 Uiso 1 1 calc R U . . .
C41 C 0.2957(4) 0.3356(4) 0.5547(2) 0.0509(17) Uani 1 1 d . . . . .
H41A H 0.251150 0.353798 0.558159 0.061 Uiso 1 1 calc R U . . .
H41B H 0.290105 0.304396 0.538069 0.061 Uiso 1 1 calc R U . . .
C42 C 0.3178(4) 0.3081(4) 0.5866(2) 0.0550(19) Uani 1 1 d . . . . .
H42A H 0.362585 0.291086 0.583821 0.083 Uiso 1 1 calc R U . . .
H42B H 0.285944 0.277455 0.592858 0.083 Uiso 1 1 calc R U . . .
H42C H 0.319255 0.337880 0.603924 0.083 Uiso 1 1 calc R U . . .
C43 C 0.3318(5) 0.3939(4) 0.5039(2) 0.0547(19) Uani 1 1 d . . . . .
H43A H 0.283179 0.400007 0.500253 0.066 Uiso 1 1 calc R U . . .
H43B H 0.355191 0.430479 0.497750 0.066 Uiso 1 1 calc R U . . .
C44 C 0.3553(6) 0.3465(5) 0.4819(2) 0.071(3) Uani 1 1 d . . . . .
H44A H 0.343565 0.355910 0.459070 0.106 Uiso 1 1 calc R U . . .
H44B H 0.333655 0.309812 0.488279 0.106 Uiso 1 1 calc R U . . .
H44C H 0.404112 0.342475 0.483868 0.106 Uiso 1 1 calc R U . . .
C45 C 0.7515(4) 0.4235(3) 0.59838(16) 0.0390(13) Uani 1 1 d . . . . .
C46 C 0.7941(4) 0.4644(3) 0.58322(19) 0.0435(15) Uani 1 1 d . . . . .
H46 H 0.775021 0.496778 0.571987 0.052 Uiso 1 1 calc R U . . .
C47 C 0.8609(3) 0.4586(3) 0.58432(18) 0.0393(13) Uani 1 1 d . . . . .
H47 H 0.888297 0.487317 0.574065 0.047 Uiso 1 1 calc R U . . .
C48 C 0.8919(3) 0.4109(3) 0.60034(16) 0.0362(12) Uani 1 1 d . . . . .
C49 C 0.8505(3) 0.3684(3) 0.61618(17) 0.0373(13) Uani 1 1 d . . . . .
C50 C 0.7814(4) 0.3774(3) 0.61505(18) 0.0398(14) Uani 1 1 d . . . . .
H50 H 0.753204 0.350529 0.626278 0.048 Uiso 1 1 calc R U . . .
C51 C 1.0017(4) 0.4443(3) 0.5840(2) 0.0447(15) Uani 1 1 d . . . . .
H51A H 0.993278 0.484545 0.591810 0.054 Uiso 1 1 calc R U . . .
H51B H 0.992075 0.442668 0.560075 0.054 Uiso 1 1 calc R U . . .
C52 C 1.0728(4) 0.4277(3) 0.5903(2) 0.0461(15) Uani 1 1 d . . . . .
H52 H 1.077548 0.384439 0.588285 0.055 Uiso 1 1 calc R U . . .
C53 C 1.0928(4) 0.4467(4) 0.6260(2) 0.0495(17) Uani 1 1 d . . . . .
H53A H 1.100606 0.489360 0.626108 0.059 Uiso 1 1 calc R U . . .
H53B H 1.054525 0.438733 0.640933 0.059 Uiso 1 1 calc R U . . .
C54 C 1.1550(5) 0.4166(5) 0.6397(3) 0.074(3) Uani 1 1 d . . . . .
H54A H 1.189782 0.414983 0.622679 0.111 Uiso 1 1 calc R U . . .
H54B H 1.143387 0.376892 0.646633 0.111 Uiso 1 1 calc R U . . .
H54C H 1.171868 0.438538 0.658745 0.111 Uiso 1 1 calc R U . . .
C55 C 1.1182(4) 0.4574(4) 0.5650(2) 0.056(2) Uani 1 1 d . . . . .
H55A H 1.102815 0.497962 0.561450 0.067 Uiso 1 1 calc R U . . .
H55B H 1.164751 0.458867 0.573564 0.067 Uiso 1 1 calc R U . . .
C56 C 1.1175(6) 0.4247(4) 0.5322(3) 0.073(3) Uani 1 1 d . . . . .
H56A H 1.145329 0.445617 0.516128 0.110 Uiso 1 1 calc R U . . .
H56B H 1.071325 0.422191 0.523968 0.110 Uiso 1 1 calc R U . . .
H56C H 1.135470 0.385297 0.535370 0.110 Uiso 1 1 calc R U . . .
C57 C 0.8734(3) 0.3157(3) 0.63420(18) 0.0390(13) Uani 1 1 d . . . . .
C58 C 0.9668(3) 0.2451(3) 0.64115(17) 0.0367(13) Uani 1 1 d . . . . .
C59 C 1.0356(3) 0.2398(3) 0.63803(16) 0.0355(12) Uani 1 1 d . . . . .
C60 C 1.0698(3) 0.1940(3) 0.65298(18) 0.0385(13) Uani 1 1 d . . . . .
H60 H 1.117429 0.192864 0.652048 0.046 Uiso 1 1 calc R U . . .
C61 C 1.0354(3) 0.1499(3) 0.66921(17) 0.0358(12) Uani 1 1 d . . . . .
C62 C 0.9651(3) 0.1537(3) 0.66992(17) 0.0375(13) Uani 1 1 d . . . . .
C63 C 0.9313(3) 0.1994(3) 0.65678(17) 0.0375(13) Uani 1 1 d . . . . .
H63 H 0.883667 0.200703 0.658064 0.045 Uiso 1 1 calc R U . . .
C64 C 1.1232(3) 0.2667(3) 0.60053(19) 0.0429(15) Uani 1 1 d . . . . .
H64A H 1.159132 0.251380 0.614999 0.052 Uiso 1 1 calc R U . . .
H64B H 1.140821 0.302012 0.589532 0.052 Uiso 1 1 calc R U . . .
C65 C 1.1082(4) 0.2216(4) 0.57451(19) 0.0471(16) Uani 1 1 d D U . . .
H65 H 1.093370 0.183278 0.583812 0.056 Uiso 0.486(17) 1 calc R U P D 1
H65A H 1.110764 0.184363 0.587310 0.056 Uiso 0.514(17) 1 calc R U P D 2
C68 C 1.0505(6) 0.2544(6) 0.5539(4) 0.044(3) Uani 0.486(17) 1 d D U P D 1
H68A H 1.032862 0.287336 0.567112 0.052 Uiso 0.486(17) 1 calc R U P D 1
H68B H 1.070042 0.270504 0.533447 0.052 Uiso 0.486(17) 1 calc R U P D 1
C69 C 0.9946(7) 0.2147(8) 0.5454(5) 0.055(4) Uani 0.486(17) 1 d D U P D 1
H69A H 0.964519 0.234065 0.529705 0.082 Uiso 0.486(17) 1 calc R U P D 1
H69B H 0.969495 0.204714 0.565401 0.082 Uiso 0.486(17) 1 calc R U P D 1
H69C H 1.012613 0.179073 0.535440 0.082 Uiso 0.486(17) 1 calc R U P D 1
C66 C 1.1691(4) 0.2165(4) 0.5515(2) 0.0496(17) Uani 1 1 d . . . . .
H66A H 1.176633 0.254955 0.541002 0.060 Uiso 1 1 calc R U . . .
H66B H 1.209132 0.207568 0.564990 0.060 Uiso 1 1 calc R U . . .
C67 C 1.1637(5) 0.1713(4) 0.5247(2) 0.057(2) Uani 1 1 d . . . . .
H67A H 1.130952 0.184069 0.508166 0.085 Uiso 1 1 calc R U . . .
H67B H 1.149117 0.134112 0.534224 0.085 Uiso 1 1 calc R U . . .
H67C H 1.207660 0.166142 0.514161 0.085 Uiso 1 1 calc R U . . .
C70 C 1.1356(4) 0.0971(4) 0.6822(2) 0.0495(17) Uani 1 1 d D . . . .
H70A H 1.158997 0.129529 0.693422 0.059 Uiso 1 1 calc R U . . .
H70B H 1.149377 0.096637 0.658756 0.059 Uiso 1 1 calc R U . . .
C71 C 1.1528(5) 0.0393(4) 0.6985(3) 0.064(2) Uani 1 1 d D U . . .
H71 H 1.138714 0.047135 0.721748 0.077 Uiso 0.40(2) 1 calc R U P E 1
H71A H 1.141862 0.040479 0.722551 0.077 Uiso 0.60(2) 1 calc R U P E 2
C72 C 1.1155(12) -0.0121(8) 0.6914(6) 0.074(5) Uani 0.40(2) 1 d D U P E 1
H72A H 1.068812 -0.005260 0.698875 0.088 Uiso 0.40(2) 1 calc R U P E 1
H72B H 1.133936 -0.043705 0.705381 0.088 Uiso 0.40(2) 1 calc R U P E 1
C73 C 1.1117(16) -0.0357(13) 0.6562(7) 0.097(7) Uani 0.40(2) 1 d D U P E 1
H73A H 1.091125 -0.074519 0.656392 0.145 Uiso 0.40(2) 1 calc R U P E 1
H73B H 1.157039 -0.038253 0.646942 0.145 Uiso 0.40(2) 1 calc R U P E 1
H73C H 1.084405 -0.009347 0.642667 0.145 Uiso 0.40(2) 1 calc R U P E 1
C74 C 1.2288(7) 0.0280(11) 0.7031(8) 0.069(5) Uani 0.40(2) 1 d D U P E 1
H74A H 1.251038 0.028793 0.681280 0.082 Uiso 0.40(2) 1 calc R U P E 1
H74B H 1.235262 -0.011328 0.712614 0.082 Uiso 0.40(2) 1 calc R U P E 1
C75 C 1.2639(12) 0.0761(13) 0.7270(10) 0.084(6) Uani 0.40(2) 1 d D U P E 1
H75A H 1.286971 0.056149 0.745116 0.127 Uiso 0.40(2) 1 calc R U P E 1
H75B H 1.229458 0.102136 0.735967 0.127 Uiso 0.40(2) 1 calc R U P E 1
H75C H 1.296508 0.098906 0.714299 0.127 Uiso 0.40(2) 1 calc R U P E 1
C76 C 0.8755(3) 0.0786(3) 0.67452(17) 0.0347(12) Uani 1 1 d . . . . .
C77 C 0.8476(3) 0.0313(3) 0.69567(18) 0.0382(13) Uani 1 1 d . . . . .
C78 C 0.8700(4) 0.0144(3) 0.72741(18) 0.0446(16) Uani 1 1 d . . . . .
C79 C 0.8387(4) -0.0324(3) 0.74379(18) 0.0412(14) Uani 1 1 d . . . . .
H79 H 0.854845 -0.044808 0.764675 0.049 Uiso 1 1 calc R U . . .
C80 C 0.7847(4) -0.0603(3) 0.7295(2) 0.0445(15) Uani 1 1 d . . . . .
H80 H 0.763172 -0.091119 0.741098 0.053 Uiso 1 1 calc R U . . .
C81 C 0.7614(3) -0.0446(3) 0.69907(18) 0.0392(14) Uani 1 1 d . . . . .
C82 C 0.7933(3) 0.0018(3) 0.68203(17) 0.0396(13) Uani 1 1 d . . . . .
H82 H 0.777305 0.012905 0.660893 0.048 Uiso 1 1 calc R U . . .
C83 C 0.9520(4) 0.0262(4) 0.7711(2) 0.0518(17) Uani 1 1 d D U . . .
H83A H 0.958982 -0.016524 0.771924 0.062 Uiso 0.689(16) 1 calc R U P F 1
H83B H 0.923802 0.038172 0.790068 0.062 Uiso 0.689(16) 1 calc R U P F 1
H83C H 0.969921 -0.013915 0.769168 0.062 Uiso 0.311(16) 1 calc R U P F 2
H83D H 0.917422 0.026398 0.788681 0.062 Uiso 0.311(16) 1 calc R U P F 2
C84 C 1.0185(6) 0.0588(6) 0.7708(4) 0.064(3) Uani 0.689(16) 1 d D U P F 1
H84 H 1.036877 0.054768 0.747978 0.076 Uiso 0.689(16) 1 calc R U P F 1
C85 C 1.0687(7) 0.0343(7) 0.7927(4) 0.070(3) Uani 0.689(16) 1 d D U P F 1
H85A H 1.111730 0.054674 0.788771 0.084 Uiso 0.689(16) 1 calc R U P F 1
H85B H 1.075253 -0.007186 0.786715 0.084 Uiso 0.689(16) 1 calc R U P F 1
C86 C 1.0528(9) 0.0375(8) 0.8296(4) 0.072(4) Uani 0.689(16) 1 d D U P F 1
H86A H 1.023317 0.070874 0.833831 0.108 Uiso 0.689(16) 1 calc R U P F 1
H86B H 1.094640 0.042146 0.842015 0.108 Uiso 0.689(16) 1 calc R U P F 1
H86C H 1.030284 0.001499 0.836482 0.108 Uiso 0.689(16) 1 calc R U P F 1
C87 C 1.0077(8) 0.1245(6) 0.7764(4) 0.063(3) Uani 0.689(16) 1 d D U P F 1
H87A H 0.970981 0.138151 0.761897 0.076 Uiso 0.689(16) 1 calc R U P F 1
H87B H 0.993376 0.130836 0.799521 0.076 Uiso 0.689(16) 1 calc R U P F 1
C88 C 1.0694(13) 0.1603(9) 0.7698(6) 0.086(5) Uani 0.689(16) 1 d D U P F 1
H88A H 1.086140 0.151720 0.747617 0.130 Uiso 0.689(16) 1 calc R U P F 1
H88B H 1.104104 0.150641 0.786050 0.130 Uiso 0.689(16) 1 calc R U P F 1
H88C H 1.058266 0.201806 0.771435 0.130 Uiso 0.689(16) 1 calc R U P F 1
C89 C 0.6406(4) -0.1521(3) 0.6772(2) 0.0476(16) Uani 1 1 d . . . . .
C90 C 0.6287(4) -0.2080(4) 0.6881(2) 0.0521(18) Uani 1 1 d . . . . .
H90 H 0.656188 -0.223935 0.704966 0.063 Uiso 1 1 calc R U . . .
C91 C 0.5788(4) -0.2406(3) 0.6752(2) 0.0514(18) Uani 1 1 d . . . . .
H91 H 0.571354 -0.279010 0.683131 0.062 Uiso 1 1 calc R U . . .
C92 C 0.5377(4) -0.2183(4) 0.6501(2) 0.0536(18) Uani 1 1 d D U . . .
C95 C 0.4681(6) -0.3052(5) 0.6526(4) 0.062(3) Uani 0.697(15) 1 d D U P G 1
H95A H 0.471679 -0.303513 0.676867 0.075 Uiso 0.697(15) 1 calc R U P G 1
H95B H 0.501279 -0.333746 0.644224 0.075 Uiso 0.697(15) 1 calc R U P G 1
C96 C 0.3972(7) -0.3232(6) 0.6424(4) 0.069(3) Uani 0.697(15) 1 d D U P G 1
H96 H 0.393433 -0.318252 0.618000 0.082 Uiso 0.697(15) 1 calc R U P G 1
C97 C 0.3922(8) -0.3921(6) 0.6504(5) 0.075(3) Uani 0.697(15) 1 d D U P G 1
H97A H 0.409808 -0.398524 0.672941 0.090 Uiso 0.697(15) 1 calc R U P G 1
H97B H 0.344076 -0.403017 0.650651 0.090 Uiso 0.697(15) 1 calc R U P G 1
C98 C 0.4276(8) -0.4322(7) 0.6279(6) 0.087(5) Uani 0.697(15) 1 d D U P G 1
H98A H 0.395388 -0.449061 0.612270 0.130 Uiso 0.697(15) 1 calc R U P G 1
H98B H 0.448650 -0.463561 0.640643 0.130 Uiso 0.697(15) 1 calc R U P G 1
H98C H 0.462189 -0.410740 0.615737 0.130 Uiso 0.697(15) 1 calc R U P G 1
C99 C 0.3430(7) -0.2882(7) 0.6580(6) 0.070(3) Uani 0.697(15) 1 d D U P G 1
H99A H 0.299442 -0.300182 0.648432 0.084 Uiso 0.697(15) 1 calc R U P G 1
H99B H 0.350115 -0.246622 0.652432 0.084 Uiso 0.697(15) 1 calc R U P G 1
C100 C 0.3389(9) -0.2943(8) 0.6966(5) 0.076(4) Uani 0.697(15) 1 d D U P G 1
H10D H 0.322224 -0.333189 0.702348 0.114 Uiso 0.697(15) 1 calc R U P G 1
H10E H 0.308121 -0.264688 0.705402 0.114 Uiso 0.697(15) 1 calc R U P G 1
H10F H 0.383597 -0.288636 0.706178 0.114 Uiso 0.697(15) 1 calc R U P G 1
O13 O 0.4810(4) -0.2468(3) 0.6381(2) 0.0352(17) Uani 0.697(15) 1 d D . P G 1
C93 C 0.5499(4) -0.1613(3) 0.63784(18) 0.0447(15) Uani 1 1 d . . . . .
C94 C 0.6046(4) -0.1296(3) 0.65061(18) 0.0471(16) Uani 1 1 d . . . . .
H94 H 0.616885 -0.093139 0.641196 0.057 Uiso 1 1 calc R U . . .
C101 C 0.5125(5) -0.1304(3) 0.6100(2) 0.0503(18) Uani 1 1 d . . . . .
C102 C 0.4176(4) -0.1340(3) 0.57206(18) 0.0410(14) Uani 1 1 d . . . . .
C103 C 0.3486(4) -0.1437(4) 0.5718(2) 0.055(2) Uani 1 1 d . . . . .
C104 C 0.3076(4) -0.1205(5) 0.5475(2) 0.061(2) Uani 1 1 d . . . . .
H104 H 0.260479 -0.127124 0.547897 0.073 Uiso 1 1 calc R U . . .
C105 C 0.3360(4) -0.0878(4) 0.52289(19) 0.0481(16) Uani 1 1 d D U . . .
C114 C 0.2315(4) -0.0758(5) 0.4907(3) 0.052(2) Uani 0.832(14) 1 d D U P H 1
H11C H 0.211393 -0.046198 0.475930 0.063 Uiso 0.832(14) 1 calc R U P H 1
H11D H 0.205062 -0.076479 0.511331 0.063 Uiso 0.832(14) 1 calc R U P H 1
C115 C 0.2276(5) -0.1329(5) 0.4749(3) 0.058(2) Uani 0.832(14) 1 d D U P H 1
H115 H 0.242818 -0.163164 0.491014 0.070 Uiso 0.832(14) 1 calc R U P H 1
C116 C 0.1535(6) -0.1441(7) 0.4666(4) 0.073(3) Uani 0.832(14) 1 d D U P H 1
H11E H 0.126772 -0.142924 0.487143 0.088 Uiso 0.832(14) 1 calc R U P H 1
H11F H 0.137105 -0.112620 0.451990 0.088 Uiso 0.832(14) 1 calc R U P H 1
C117 C 0.1427(7) -0.2016(6) 0.4500(4) 0.076(3) Uani 0.832(14) 1 d D U P H 1
H11G H 0.167234 -0.202299 0.429073 0.114 Uiso 0.832(14) 1 calc R U P H 1
H11H H 0.094697 -0.207179 0.445831 0.114 Uiso 0.832(14) 1 calc R U P H 1
H11I H 0.159225 -0.232977 0.464276 0.114 Uiso 0.832(14) 1 calc R U P H 1
C118 C 0.2743(7) -0.1351(6) 0.4442(4) 0.074(3) Uani 0.832(14) 1 d D U P H 1
H11J H 0.320148 -0.123848 0.451126 0.088 Uiso 0.832(14) 1 calc R U P H 1
H11K H 0.276354 -0.175894 0.436275 0.088 Uiso 0.832(14) 1 calc R U P H 1
C119 C 0.2544(9) -0.0978(7) 0.4166(5) 0.088(4) Uani 0.832(14) 1 d D U P H 1
H11L H 0.280208 -0.108573 0.396943 0.132 Uiso 0.832(14) 1 calc R U P H 1
H11M H 0.263302 -0.056933 0.422144 0.132 Uiso 0.832(14) 1 calc R U P H 1
H11N H 0.206364 -0.102930 0.412180 0.132 Uiso 0.832(14) 1 calc R U P H 1
O16 O 0.3006(3) -0.0591(4) 0.49822(17) 0.0479(16) Uani 0.832(14) 1 d D U P H 1
C106 C 0.4047(3) -0.0785(3) 0.52241(17) 0.0358(12) Uani 1 1 d . . . . .
C107 C 0.4448(3) -0.1001(3) 0.54742(18) 0.0366(13) Uani 1 1 d . . . . .
H107 H 0.491461 -0.091453 0.547605 0.044 Uiso 1 1 calc R U . . .
C121 C 0.5078(3) 0.0023(3) 0.45746(17) 0.0380(13) Uani 1 1 d D U . . .
C122 C 0.4610(3) 0.0289(3) 0.43724(16) 0.0323(12) Uani 1 1 d . . . . .
C123 C 0.4833(3) 0.0637(3) 0.40982(16) 0.0362(12) Uani 1 1 d . . . . .
H123 H 0.451571 0.084009 0.396655 0.043 Uiso 1 1 calc R U . . .
C124 C 0.5500(3) 0.0673(3) 0.40282(18) 0.0386(13) Uani 1 1 d . . . . .
H124 H 0.564505 0.089483 0.384369 0.046 Uiso 1 1 calc R U . . .
C125 C 0.5978(3) 0.0386(3) 0.42264(18) 0.0363(13) Uani 1 1 d . . . . .
C126 C 0.5755(3) 0.0056(3) 0.4494(2) 0.0455(16) Uani 1 1 d . . . . .
H126 H 0.607265 -0.015067 0.462400 0.055 Uiso 1 1 calc R U . . .
C127 C 0.3456(3) 0.0652(3) 0.43420(19) 0.0393(14) Uani 1 1 d . . . . .
H12D H 0.299652 0.049321 0.436928 0.047 Uiso 1 1 calc R U . . .
H12E H 0.351806 0.074859 0.410621 0.047 Uiso 1 1 calc R U . . .
C128 C 0.3523(4) 0.1207(3) 0.45462(19) 0.0431(15) Uani 1 1 d . . . . .
H128 H 0.399388 0.135523 0.452779 0.052 Uiso 1 1 calc R U . . .
C129 C 0.3374(5) 0.1056(3) 0.49118(18) 0.0522(19) Uani 1 1 d . . . . .
H12F H 0.288768 0.097805 0.493652 0.063 Uiso 1 1 calc R U . . .
H12G H 0.361852 0.069540 0.497120 0.063 Uiso 1 1 calc R U . . .
C130 C 0.3576(6) 0.1543(5) 0.5152(2) 0.070(3) Uani 1 1 d . . . . .
H13A H 0.331855 0.189654 0.510236 0.105 Uiso 1 1 calc R U . . .
H13B H 0.405702 0.162493 0.512835 0.105 Uiso 1 1 calc R U . . .
H13C H 0.348256 0.141873 0.537833 0.105 Uiso 1 1 calc R U . . .
C131 C 0.3041(4) 0.1670(3) 0.4416(2) 0.0494(17) Uani 1 1 d . . . . .
H13D H 0.258966 0.149466 0.439245 0.059 Uiso 1 1 calc R U . . .
H13E H 0.300799 0.198794 0.458050 0.059 Uiso 1 1 calc R U . . .
C132 C 0.3250(5) 0.1928(4) 0.4088(2) 0.059(2) Uani 1 1 d . . . . .
H13F H 0.329699 0.161553 0.392518 0.089 Uiso 1 1 calc R U . . .
H13G H 0.368070 0.213049 0.411337 0.089 Uiso 1 1 calc R U . . .
H13H H 0.290784 0.220571 0.401386 0.089 Uiso 1 1 calc R U . . .
C133 C 0.7632(3) 0.0782(3) 0.39851(17) 0.0334(12) Uani 1 1 d . . . . .
C134 C 0.8044(4) 0.0372(3) 0.41324(18) 0.0398(13) Uani 1 1 d . . . . .
H134 H 0.784864 0.005329 0.424756 0.048 Uiso 1 1 calc R U . . .
C135 C 0.8737(3) 0.0419(3) 0.41142(19) 0.0406(14) Uani 1 1 d . . . . .
H135 H 0.901700 0.013265 0.421239 0.049 Uiso 1 1 calc R U . . .
C136 C 0.9015(3) 0.0895(3) 0.39494(17) 0.0351(12) Uani 1 1 d . . . . .
C137 C 0.8604(3) 0.1304(3) 0.37940(16) 0.0337(12) Uani 1 1 d . . . . .
C138 C 0.7912(3) 0.1239(3) 0.38122(16) 0.0344(12) Uani 1 1 d . . . . .
H138 H 0.762790 0.151236 0.370450 0.041 Uiso 1 1 calc R U . . .
C139 C 1.0115(4) 0.0558(3) 0.4105(2) 0.0477(18) Uani 1 1 d . . . . .
H13I H 1.000691 0.015505 0.403524 0.057 Uiso 1 1 calc R U . . .
H13J H 1.003765 0.059015 0.434500 0.057 Uiso 1 1 calc R U . . .
C140 C 1.0837(3) 0.0696(3) 0.4026(2) 0.0490(18) Uani 1 1 d . . . . .
H140 H 1.089458 0.112750 0.404758 0.059 Uiso 1 1 calc R U . . .
C141 C 1.1312(5) 0.0406(4) 0.4275(3) 0.070(3) Uani 1 1 d . . . . .
H14A H 1.117707 -0.000656 0.430359 0.085 Uiso 1 1 calc R U . . .
H14B H 1.177381 0.040915 0.418382 0.085 Uiso 1 1 calc R U . . .
C142 C 1.1318(7) 0.0700(6) 0.4607(4) 0.097(5) Uani 1 1 d . . . . .
H14C H 1.125963 0.112163 0.457819 0.145 Uiso 1 1 calc R U . . .
H14D H 1.174670 0.062391 0.471718 0.145 Uiso 1 1 calc R U . . .
H14E H 1.094953 0.054664 0.474196 0.145 Uiso 1 1 calc R U . . .
C143 C 1.1009(4) 0.0535(3) 0.3673(3) 0.061(2) Uani 1 1 d . . . . .
H14F H 1.062558 0.064309 0.353061 0.073 Uiso 1 1 calc R U . . .
H14G H 1.106207 0.010621 0.366040 0.073 Uiso 1 1 calc R U . . .
C144 C 1.1641(5) 0.0818(6) 0.3535(5) 0.093(5) Uani 1 1 d . . . . .
H14H H 1.170575 0.069341 0.330602 0.140 Uiso 1 1 calc R U . . .
H14I H 1.203038 0.069892 0.366676 0.140 Uiso 1 1 calc R U . . .
H14J H 1.159495 0.124309 0.354289 0.140 Uiso 1 1 calc R U . . .
C145 C 0.8838(3) 0.1844(3) 0.36069(16) 0.0350(12) Uani 1 1 d . . . . .
C146 C 0.9745(3) 0.2558(3) 0.35398(16) 0.0317(11) Uani 1 1 d . . . . .
C147 C 1.0448(3) 0.2611(3) 0.35636(17) 0.0348(12) Uani 1 1 d . . . . .
C148 C 1.0790(3) 0.3076(3) 0.34276(16) 0.0330(12) Uani 1 1 d . . . . .
H148 H 1.126512 0.310545 0.344455 0.040 Uiso 1 1 calc R U . . .
C149 C 1.0417(3) 0.3500(3) 0.32650(16) 0.0344(12) Uani 1 1 d . . . . .
C150 C 0.9726(3) 0.3489(3) 0.32555(16) 0.0327(11) Uani 1 1 d . . . . .
C151 C 0.9390(3) 0.3005(3) 0.33881(17) 0.0336(12) Uani 1 1 d . . . . .
H151 H 0.891404 0.298187 0.337374 0.040 Uiso 1 1 calc R U . . .
C152 C 1.1320(3) 0.2341(3) 0.39408(19) 0.0378(14) Uani 1 1 d . . . . .
H15A H 1.167294 0.251638 0.380029 0.045 Uiso 1 1 calc R U . . .
H15B H 1.151363 0.198672 0.404353 0.045 Uiso 1 1 calc R U . . .
C153 C 1.1145(3) 0.2768(4) 0.42100(18) 0.0455(15) Uani 1 1 d D U . . .
H153 H 1.117414 0.314707 0.408930 0.055 Uiso 0.583(16) 1 calc R U P I 1
H15C H 1.098164 0.315215 0.412572 0.055 Uiso 0.417(16) 1 calc R U P I 2
C156 C 1.0426(4) 0.2801(5) 0.4355(3) 0.043(3) Uani 0.583(16) 1 d D U P I 1
H15D H 1.039642 0.312529 0.451573 0.052 Uiso 0.583(16) 1 calc R U P I 1
H15E H 1.009670 0.287368 0.417709 0.052 Uiso 0.583(16) 1 calc R U P I 1
C157 C 1.0268(7) 0.2221(6) 0.4527(4) 0.057(3) Uani 0.583(16) 1 d D U P I 1
H15F H 1.041144 0.189679 0.438546 0.086 Uiso 0.583(16) 1 calc R U P I 1
H15G H 0.978396 0.219259 0.456654 0.086 Uiso 0.583(16) 1 calc R U P I 1
H15H H 1.050866 0.220174 0.473696 0.086 Uiso 0.583(16) 1 calc R U P I 1
C154 C 1.1722(3) 0.2816(3) 0.44390(19) 0.0411(14) Uani 1 1 d . . . . .
H15I H 1.212651 0.291904 0.430992 0.049 Uiso 1 1 calc R U . . .
H15J H 1.180173 0.242938 0.453992 0.049 Uiso 1 1 calc R U . . .
C155 C 1.1637(4) 0.3264(3) 0.47147(19) 0.0452(15) Uani 1 1 d . . . . .
H15K H 1.155940 0.365058 0.461849 0.068 Uiso 1 1 calc R U . . .
H15L H 1.204427 0.327370 0.484995 0.068 Uiso 1 1 calc R U . . .
H15M H 1.125208 0.315599 0.485234 0.068 Uiso 1 1 calc R U . . .
C158 C 1.1406(3) 0.4061(3) 0.31482(19) 0.0398(14) Uani 1 1 d . . . . .
H15N H 1.165104 0.373672 0.304081 0.048 Uiso 1 1 calc R U . . .
H15O H 1.152674 0.406537 0.338483 0.048 Uiso 1 1 calc R U . . .
C159 C 1.1597(3) 0.4636(4) 0.2989(2) 0.0495(17) Uani 1 1 d . U . . .
H159 H 1.150257 0.461164 0.274778 0.059 Uiso 1 1 calc R U . . .
C160 C 1.2363(4) 0.4753(5) 0.3040(3) 0.072(3) Uani 1 1 d . U . . .
H16A H 1.247675 0.512772 0.293210 0.086 Uiso 1 1 calc R U . . .
H16B H 1.244790 0.480088 0.327905 0.086 Uiso 1 1 calc R U . . .
C161 C 1.2814(5) 0.4307(6) 0.2915(5) 0.103(5) Uani 1 1 d . U . . .
H16C H 1.267442 0.419431 0.269211 0.155 Uiso 1 1 calc R U . . .
H16D H 1.279742 0.396492 0.305964 0.155 Uiso 1 1 calc R U . . .
H16E H 1.327303 0.445975 0.290834 0.155 Uiso 1 1 calc R U . . .
C162 C 1.1164(4) 0.5145(4) 0.3141(3) 0.064(2) Uani 1 1 d . U . . .
H16F H 1.068643 0.502406 0.314074 0.077 Uiso 1 1 calc R U . . .
H16G H 1.129983 0.519954 0.337394 0.077 Uiso 1 1 calc R U . . .
C163 C 1.1220(6) 0.5725(5) 0.2966(4) 0.090(4) Uani 1 1 d . U . . .
H16H H 1.098557 0.570335 0.275442 0.135 Uiso 1 1 calc R U . . .
H16I H 1.169474 0.581610 0.292872 0.135 Uiso 1 1 calc R U . . .
H16J H 1.101674 0.603023 0.310252 0.135 Uiso 1 1 calc R U . . .
C164 C 0.8834(3) 0.4217(3) 0.32084(16) 0.0329(12) Uani 1 1 d . . . . .
C165 C 0.8532(3) 0.4692(2) 0.30008(16) 0.0325(12) Uani 1 1 d . . . . .
C166 C 0.8760(3) 0.4872(3) 0.26881(17) 0.0383(13) Uani 1 1 d . . . . .
C167 C 0.8450(4) 0.5336(4) 0.2526(2) 0.0477(16) Uani 1 1 d . . . . .
H167 H 0.859255 0.543666 0.231002 0.057 Uiso 1 1 calc R U . . .
C168 C 0.7945(4) 0.5649(3) 0.26722(19) 0.0437(15) Uani 1 1 d . . . . .
H168 H 0.775130 0.597625 0.256470 0.052 Uiso 1 1 calc R U . . .
C169 C 0.7718(3) 0.5471(3) 0.29874(18) 0.0364(13) Uani 1 1 d . . . . .
C170 C 0.8001(3) 0.5001(3) 0.31382(17) 0.0329(12) Uani 1 1 d . . . . .
H170 H 0.782819 0.488008 0.334540 0.039 Uiso 1 1 calc R U . . .
C171 C 0.9611(4) 0.4774(4) 0.2267(2) 0.0512(17) Uani 1 1 d D U . . .
H17A H 0.965958 0.520377 0.227146 0.061 Uiso 0.756(15) 1 calc R U P J 1
H17B H 0.935650 0.466282 0.206679 0.061 Uiso 0.756(15) 1 calc R U P J 1
H17C H 0.978292 0.517340 0.230553 0.061 Uiso 0.244(15) 1 calc R U P J 2
H17D H 0.928501 0.479200 0.208276 0.061 Uiso 0.244(15) 1 calc R U P J 2
C172 C 1.0297(4) 0.4479(4) 0.2271(3) 0.049(2) Uani 0.756(15) 1 d D U P J 1
H172 H 1.048212 0.452392 0.249895 0.059 Uiso 0.756(15) 1 calc R U P J 1
C173 C 1.0237(6) 0.3822(4) 0.2204(3) 0.052(2) Uani 0.756(15) 1 d D U P J 1
H17E H 0.991008 0.365079 0.236008 0.062 Uiso 0.756(15) 1 calc R U P J 1
H17F H 1.006032 0.376340 0.197811 0.062 Uiso 0.756(15) 1 calc R U P J 1
C174 C 1.0906(7) 0.3500(6) 0.2237(4) 0.066(3) Uani 0.756(15) 1 d D U P J 1
H17G H 1.119189 0.359200 0.204725 0.099 Uiso 0.756(15) 1 calc R U P J 1
H17H H 1.082389 0.307866 0.224420 0.099 Uiso 0.756(15) 1 calc R U P J 1
H17I H 1.113083 0.362264 0.244008 0.099 Uiso 0.756(15) 1 calc R U P J 1
C175 C 1.0784(5) 0.4793(5) 0.2035(2) 0.057(2) Uani 0.756(15) 1 d D U P J 1
H17J H 1.077525 0.521537 0.208407 0.068 Uiso 0.756(15) 1 calc R U P J 1
H17K H 1.124524 0.465053 0.207772 0.068 Uiso 0.756(15) 1 calc R U P J 1
C176 C 1.0623(6) 0.4704(6) 0.1670(3) 0.067(3) Uani 0.756(15) 1 d D U P J 1
H17L H 1.087168 0.499064 0.153818 0.100 Uiso 0.756(15) 1 calc R U P J 1
H17M H 1.014003 0.475651 0.163376 0.100 Uiso 0.756(15) 1 calc R U P J 1
H17N H 1.075435 0.430975 0.160302 0.100 Uiso 0.756(15) 1 calc R U P J 1
N1 N 0.7184(3) 0.5762(3) 0.31579(15) 0.0389(12) Uani 1 1 d . . . . .
N2 N 0.7050(3) 0.6261(3) 0.30549(17) 0.0463(14) Uani 1 1 d . . . . .
N5 N 0.6586(3) 0.4605(3) 0.57691(16) 0.0454(13) Uani 1 1 d . . . . .
N6 N 0.6815(3) 0.4234(3) 0.59741(16) 0.0467(14) Uani 1 1 d . . . . .
N7 N 0.9351(3) 0.2935(2) 0.62712(14) 0.0366(11) Uani 1 1 d . . . . .
H7 H 0.957897 0.311904 0.611742 0.044 Uiso 1 1 calc R U . . .
N8 N 0.9307(3) 0.1071(2) 0.68644(16) 0.0402(12) Uani 1 1 d . . . . .
H8A H 0.946317 0.095952 0.705725 0.048 Uiso 1 1 calc R U . . .
N9 N 0.7085(3) -0.0720(3) 0.68156(15) 0.0428(13) Uani 1 1 d . . . . .
N10 N 0.6961(3) -0.1217(3) 0.69356(16) 0.0459(13) Uani 1 1 d . . . . .
N11 N 0.4585(3) -0.1578(3) 0.59763(15) 0.0429(13) Uani 1 1 d . . . . .
H11 H 0.447795 -0.192238 0.605663 0.052 Uiso 1 1 calc R U . . .
N12 N 0.4283(2) -0.0450(2) 0.49570(14) 0.0323(10) Uani 1 1 d D U . . .
H12 H 0.397423 -0.028437 0.483322 0.039 Uiso 0.82(3) 1 calc R U P K 1
H12H H 0.398587 -0.038602 0.480049 0.039 Uiso 0.18(3) 1 calc R U P K 2
N13 N 0.6681(3) 0.0407(3) 0.41958(16) 0.0398(12) Uani 1 1 d . . . . .
N14 N 0.6904(3) 0.0767(2) 0.39987(14) 0.0351(11) Uani 1 1 d . . . . .
N15 N 0.9443(3) 0.2052(2) 0.36798(14) 0.0344(11) Uani 1 1 d . . . . .
H15 H 0.967890 0.185946 0.382768 0.041 Uiso 1 1 calc R U . . .
N16 N 0.9377(2) 0.3942(2) 0.30914(15) 0.0341(11) Uani 1 1 d . . . . .
H16K H 0.952876 0.405064 0.289728 0.041 Uiso 1 1 calc R U . . .
O6 O 0.3860(2) 0.4804(2) 0.55153(13) 0.0421(10) Uani 1 1 d . . . . .
O7 O 0.9587(2) 0.4029(2) 0.60181(13) 0.0404(10) Uani 1 1 d . . . . .
O8 O 0.8335(3) 0.2902(2) 0.65309(15) 0.0520(13) Uani 1 1 d . . . . .
O9 O 1.0673(2) 0.2832(2) 0.62073(14) 0.0442(11) Uani 1 1 d . . . . .
O10 O 1.0635(2) 0.1042(2) 0.68483(13) 0.0420(10) Uani 1 1 d . . . . .
O11 O 0.8508(3) 0.0909(2) 0.64779(12) 0.0443(11) Uani 1 1 d . . . . .
O12 O 0.9225(3) 0.0438(3) 0.74041(14) 0.0565(15) Uani 1 1 d . . . . .
O14 O 0.5335(4) -0.0841(2) 0.60061(18) 0.071(2) Uani 1 1 d . . . . .
O15 O 0.3261(4) -0.1786(4) 0.59733(18) 0.075(2) Uani 1 1 d D U . . .
C108 C 0.2546(6) -0.1895(8) 0.6005(8) 0.082(3) Uani 0.67(2) 1 d D U P L 1
H10G H 0.247914 -0.223893 0.614906 0.098 Uiso 0.67(2) 1 calc R U P L 1
H10H H 0.236137 -0.199128 0.578534 0.098 Uiso 0.67(2) 1 calc R U P L 1
C109 C 0.2145(7) -0.1368(9) 0.6151(4) 0.096(3) Uani 0.67(2) 1 d D U P L 1
H109 H 0.221716 -0.105695 0.598200 0.115 Uiso 0.67(2) 1 calc R U P L 1
C110 C 0.2495(10) -0.1105(9) 0.6465(4) 0.094(4) Uani 0.67(2) 1 d D U P L 1
H11O H 0.298630 -0.107942 0.642924 0.113 Uiso 0.67(2) 1 calc R U P L 1
H11P H 0.232284 -0.070665 0.650763 0.113 Uiso 0.67(2) 1 calc R U P L 1
C111 C 0.2343(10) -0.1507(10) 0.6766(4) 0.094(5) Uani 0.67(2) 1 d D U P L 1
H11Q H 0.247886 -0.190725 0.671389 0.141 Uiso 0.67(2) 1 calc R U P L 1
H11R H 0.186105 -0.149727 0.681374 0.141 Uiso 0.67(2) 1 calc R U P L 1
H11S H 0.259411 -0.136844 0.695811 0.141 Uiso 0.67(2) 1 calc R U P L 1
C112 C 0.1391(7) -0.1511(11) 0.6110(5) 0.105(4) Uani 0.67(2) 1 d D U P L 1
H11T H 0.131671 -0.192725 0.616484 0.126 Uiso 0.67(2) 1 calc R U P L 1
H11U H 0.112865 -0.127378 0.626794 0.126 Uiso 0.67(2) 1 calc R U P L 1
C113 C 0.1135(10) -0.1394(13) 0.5760(6) 0.106(6) Uani 0.67(2) 1 d D U P L 1
H11V H 0.146374 -0.153765 0.559931 0.158 Uiso 0.67(2) 1 calc R U P L 1
H11W H 0.107113 -0.097344 0.572887 0.158 Uiso 0.67(2) 1 calc R U P L 1
H11X H 0.070593 -0.159517 0.572658 0.158 Uiso 0.67(2) 1 calc R U P L 1
O18 O 0.3938(2) 0.02113(19) 0.44356(12) 0.0353(9) Uani 1 1 d . . . . .
O19 O 0.9692(2) 0.0971(2) 0.39297(13) 0.0394(10) Uani 1 1 d . . . . .
O20 O 0.8457(2) 0.2065(2) 0.34048(16) 0.0506(13) Uani 1 1 d . . . . .
O21 O 1.0771(2) 0.2169(2) 0.37348(13) 0.0406(10) Uani 1 1 d . . . . .
O22 O 1.0708(2) 0.3981(2) 0.31119(13) 0.0393(10) Uani 1 1 d . . . . .
O23 O 0.8575(3) 0.4093(2) 0.34782(12) 0.0406(10) Uani 1 1 d . . . . .
O24 O 0.9281(3) 0.4573(3) 0.25544(14) 0.0526(14) Uani 1 1 d . . . . .
C120 C 0.4950(4) -0.0352(6) 0.4866(3) 0.0431(19) Uani 0.82(3) 1 d D U P K 1
O17 O 0.5428(3) -0.0550(6) 0.5029(3) 0.068(5) Uani 0.82(3) 1 d D U P K 1
C195 C 0.4909(11) -0.0208(8) 0.4903(5) 0.039(4) Uani 0.18(3) 1 d D U P K 2
C202 C 1.0190(13) 0.4378(9) 0.2172(6) 0.056(3) Uani 0.244(15) 1 d D U P J 2
H202 H 1.056166 0.446476 0.232986 0.067 Uiso 0.244(15) 1 calc R U P J 2
C203 C 1.0023(15) 0.3732(7) 0.2214(9) 0.055(4) Uani 0.244(15) 1 d D U P J 2
H20C H 0.983261 0.358044 0.200568 0.066 Uiso 0.244(15) 1 calc R U P J 2
H20D H 0.967678 0.368950 0.238748 0.066 Uiso 0.244(15) 1 calc R U P J 2
C204 C 1.0639(19) 0.3363(12) 0.2308(11) 0.058(7) Uani 0.244(15) 1 d D U P J 2
H20E H 1.100839 0.344871 0.215635 0.087 Uiso 0.244(15) 1 calc R U P J 2
H20F H 1.052369 0.294842 0.229440 0.087 Uiso 0.244(15) 1 calc R U P J 2
H20G H 1.077604 0.345790 0.253383 0.087 Uiso 0.244(15) 1 calc R U P J 2
C205 C 1.0457(16) 0.4538(12) 0.1827(7) 0.061(4) Uani 0.244(15) 1 d D U P J 2
H20H H 1.011540 0.477737 0.171238 0.073 Uiso 0.244(15) 1 calc R U P J 2
H20I H 1.086518 0.478040 0.185279 0.073 Uiso 0.244(15) 1 calc R U P J 2
C206 C 1.063(3) 0.4012(18) 0.1611(9) 0.095(9) Uani 0.244(15) 1 d D U P J 2
H20J H 1.020694 0.384240 0.153052 0.143 Uiso 0.244(15) 1 d R U P J 2
H20K H 1.087694 0.371810 0.173672 0.143 Uiso 0.244(15) 1 d R U P J 2
H20L H 1.090004 0.413960 0.142262 0.143 Uiso 0.244(15) 1 d R U P J 2
O17A O 0.5269(19) -0.0216(18) 0.5152(7) 0.045(12) Uani 0.18(3) 1 d D U P K 2
C178 C 0.5077(10) 0.1873(8) 0.7243(4) 0.081(4) Uani 0.641(7) 1 d D U P M 1
H178 H 0.531429 0.223466 0.716897 0.097 Uiso 0.641(7) 1 calc R U P M 1
Cl4 Cl 0.4250(4) 0.2037(4) 0.73463(13) 0.133(3) Uani 0.641(7) 1 d D U P M 1
Cl5 Cl 0.5476(2) 0.15858(19) 0.75922(11) 0.0798(14) Uani 0.641(7) 1 d D U P M 1
Cl6 Cl 0.5078(6) 0.1354(3) 0.6925(2) 0.078(2) Uani 0.641(7) 1 d D U P M 1
C177 C 0.4352(15) 0.7279(13) 0.5110(8) 0.130(5) Uani 0.674(7) 1 d D U P N 1
H177 H 0.439523 0.696620 0.493929 0.156 Uiso 0.674(7) 1 calc R U P N 1
Cl1 Cl 0.5158(2) 0.7613(2) 0.51233(15) 0.0939(15) Uani 0.674(7) 1 d D U P N 1
Cl2 Cl 0.3765(3) 0.7689(3) 0.49766(16) 0.1061(18) Uani 0.674(7) 1 d D U P N 1
Cl3 Cl 0.4198(4) 0.6915(4) 0.54662(18) 0.144(3) Uani 0.674(7) 1 d D U P N 1
C179 C 0.7546(5) 0.2363(5) 0.7098(2) 0.062(2) Uani 1 1 d D U . . .
H17O H 0.772406 0.252468 0.688679 0.074 Uiso 0.348(12) 1 calc R U P O 2
H179 H 0.778710 0.265545 0.695897 0.074 Uiso 0.652(12) 1 calc R U P O 1
Cl7 Cl 0.6918(4) 0.2019(4) 0.6869(2) 0.112(3) Uani 0.652(12) 1 d D U P O 1
Cl8 Cl 0.7196(3) 0.2707(2) 0.74505(10) 0.081(2) Uani 0.652(12) 1 d D U P O 1
Cl9 Cl 0.80975(12) 0.18204(10) 0.72280(6) 0.0640(5) Uani 1 1 d . . . . .
C180 C 0.7594(4) 0.2628(4) 0.2868(2) 0.059(2) Uani 1 1 d D U . . .
H18R H 0.784273 0.233829 0.300590 0.071 Uiso 0.509(10) 1 calc R U P P 2
H180 H 0.774214 0.247915 0.308816 0.071 Uiso 0.491(10) 1 calc R U P P 1
Cl10 Cl 0.81364(13) 0.31784(11) 0.27489(6) 0.0693(6) Uani 1 1 d . . . . .
Cl11 Cl 0.6731(3) 0.2822(4) 0.28963(19) 0.094(2) Uani 0.491(10) 1 d D U P P 1
Cl12 Cl 0.7680(3) 0.2063(2) 0.25791(17) 0.0742(17) Uani 0.491(10) 1 d D U P P 1
C181 C 0.4534(9) 0.3235(8) 0.2742(4) 0.076(4) Uani 0.564(7) 1 d D U P Q 1
H181 H 0.412842 0.311967 0.287215 0.091 Uiso 0.564(7) 1 calc R U P Q 1
Cl13 Cl 0.5123(6) 0.3596(5) 0.3009(2) 0.073(2) Uani 0.564(7) 1 d D U P Q 1
Cl14 Cl 0.4947(3) 0.26072(19) 0.26021(12) 0.0680(12) Uani 0.564(7) 1 d D U P Q
1
Cl15 Cl 0.4291(3) 0.3671(3) 0.24153(12) 0.0906(19) Uani 0.564(7) 1 d D U P Q 1
C7A C 0.4719(9) 0.8025(7) 0.3442(6) 0.047(3) Uani 0.316(9) 1 d D U P A 2
H7AA H 0.470567 0.801589 0.319825 0.056 Uiso 0.316(9) 1 calc R U P A 2
H7AB H 0.507815 0.829921 0.350887 0.056 Uiso 0.316(9) 1 calc R U P A 2
C8A C 0.4070(9) 0.8240(7) 0.3567(5) 0.059(4) Uani 0.316(9) 1 d D U P A 2
H8AA H 0.370381 0.802973 0.344725 0.070 Uiso 0.316(9) 1 calc R U P A 2
C9A C 0.3967(13) 0.8145(11) 0.3942(5) 0.075(5) Uani 0.316(9) 1 d D U P A 2
H9AA H 0.348505 0.820140 0.399221 0.090 Uiso 0.316(9) 1 calc R U P A 2
H9AB H 0.407970 0.773503 0.399387 0.090 Uiso 0.316(9) 1 calc R U P A 2
C10A C 0.4379(19) 0.8544(17) 0.4172(7) 0.083(6) Uani 0.316(9) 1 d D U P A 2
H10I H 0.454214 0.827565 0.434219 0.125 Uiso 0.316(9) 1 d R U P A 2
H10J H 0.409944 0.884575 0.427449 0.125 Uiso 0.316(9) 1 d R U P A 2
H10K H 0.476304 0.872795 0.406229 0.125 Uiso 0.316(9) 1 d R U P A 2
C11A C 0.4000(12) 0.8892(7) 0.3495(6) 0.057(4) Uani 0.316(9) 1 d D U P A 2
H11Y H 0.421097 0.897978 0.327937 0.068 Uiso 0.316(9) 1 calc R U P A 2
H H 0.351739 0.899252 0.347881 0.068 Uiso 0.316(9) 1 calc R U P A 2
C12A C 0.432(2) 0.9260(11) 0.3758(9) 0.070(6) Uani 0.316(9) 1 d D U P A 2
H12I H 0.480259 0.916646 0.376746 0.105 Uiso 0.316(9) 1 d R U P A 2
H12J H 0.411679 0.918666 0.397286 0.105 Uiso 0.316(9) 1 d R U P A 2
H12K H 0.426659 0.967236 0.369936 0.105 Uiso 0.316(9) 1 d R U P A 2
O1A O 0.4878(7) 0.7452(7) 0.3563(5) 0.049(3) Uani 0.316(9) 1 d D U P A 2
C14A C 0.4206(6) 0.6309(10) 0.4218(4) 0.036(3) Uani 0.350(6) 1 d D U P B 2
C15A C 0.3524(6) 0.6420(9) 0.4215(4) 0.037(2) Uani 0.350(6) 1 d D U P B 2
C16A C 0.3086(6) 0.6217(9) 0.4461(3) 0.037(3) Uani 0.350(6) 1 d D U P B 2
H16L H 0.261967 0.630405 0.445246 0.044 Uiso 0.350(6) 1 calc R U P B 2
C17A C 0.3349(5) 0.5885(10) 0.4718(4) 0.039(3) Uani 0.350(6) 1 d D U P B 2
C20A C 0.2569(8) 0.6899(7) 0.3980(5) 0.051(3) Uani 0.350(6) 1 d D U P B 2
H20M H 0.249155 0.727841 0.387004 0.061 Uiso 0.350(6) 1 calc R U P B 2
H20N H 0.241537 0.693375 0.421104 0.061 Uiso 0.350(6) 1 calc R U P B 2
C21A C 0.2166(9) 0.6438(9) 0.3809(5) 0.069(3) Uani 0.350(6) 1 d D U P B 2
H21A H 0.169380 0.657914 0.383307 0.083 Uiso 0.350(6) 1 calc R U P B 2
C22A C 0.2150(15) 0.5851(10) 0.3968(7) 0.084(5) Uani 0.350(6) 1 d D U P B 2
H22C H 0.220503 0.590280 0.420872 0.101 Uiso 0.350(6) 1 calc R U P B 2
H22D H 0.254058 0.562418 0.388810 0.101 Uiso 0.350(6) 1 calc R U P B 2
C23A C 0.1530(16) 0.5500(14) 0.3909(12) 0.100(8) Uani 0.350(6) 1 d D U P B 2
H23D H 0.156828 0.512438 0.402208 0.150 Uiso 0.350(6) 1 calc R U P B 2
H23E H 0.147451 0.543472 0.367186 0.150 Uiso 0.350(6) 1 calc R U P B 2
H23F H 0.113904 0.571239 0.399405 0.150 Uiso 0.350(6) 1 calc R U P B 2
C24A C 0.2264(14) 0.6406(11) 0.3438(5) 0.071(4) Uani 0.350(6) 1 d D U P B 2
H24C H 0.181868 0.642984 0.333016 0.085 Uiso 0.350(6) 1 calc R U P B 2
H24D H 0.246104 0.602233 0.338180 0.085 Uiso 0.350(6) 1 calc R U P B 2
C25A C 0.272(2) 0.6896(16) 0.3293(7) 0.096(7) Uani 0.350(6) 1 d D U P B 2
H25D H 0.244963 0.717515 0.316940 0.144 Uiso 0.350(6) 1 calc R U P B 2
H25E H 0.305855 0.672155 0.314561 0.144 Uiso 0.350(6) 1 calc R U P B 2
H25F H 0.295407 0.709892 0.347337 0.144 Uiso 0.350(6) 1 calc R U P B 2
C26A C 0.2336(6) 0.5781(7) 0.5032(4) 0.040(3) Uani 0.350(6) 1 d D U P B 2
H26C H 0.212158 0.547583 0.516927 0.048 Uiso 0.350(6) 1 calc R U P B 2
H26D H 0.207654 0.581253 0.482524 0.048 Uiso 0.350(6) 1 calc R U P B 2
C27A C 0.2296(7) 0.6353(7) 0.5212(4) 0.044(3) Uani 0.350(6) 1 d D U P B 2
H27A H 0.248219 0.666256 0.506509 0.052 Uiso 0.350(6) 1 calc R U P B 2
C28A C 0.2701(9) 0.6356(9) 0.5533(4) 0.049(3) Uani 0.350(6) 1 d D U P B 2
H28C H 0.317332 0.625877 0.547902 0.058 Uiso 0.350(6) 1 calc R U P B 2
H28D H 0.269657 0.675662 0.562305 0.058 Uiso 0.350(6) 1 calc R U P B 2
C29A C 0.2466(14) 0.5945(11) 0.5798(6) 0.055(5) Uani 0.350(6) 1 d D U P B 2
H29D H 0.269557 0.603690 0.600508 0.082 Uiso 0.350(6) 1 d R U P B 2
H29E H 0.197977 0.598830 0.582798 0.082 Uiso 0.350(6) 1 d R U P B 2
H29F H 0.256777 0.554260 0.573388 0.082 Uiso 0.350(6) 1 d R U P B 2
C30A C 0.1543(8) 0.6493(9) 0.5275(6) 0.052(3) Uani 0.350(6) 1 d D U P B 2
H30C H 0.129719 0.649065 0.506289 0.062 Uiso 0.350(6) 1 calc R U P B 2
H30D H 0.134526 0.618930 0.541851 0.062 Uiso 0.350(6) 1 calc R U P B 2
C31A C 0.1469(14) 0.7091(12) 0.5439(9) 0.068(6) Uani 0.350(6) 1 d D U P B 2
H31D H 0.124345 0.735936 0.528705 0.102 Uiso 0.350(6) 1 calc R U P B 2
H31E H 0.191372 0.724401 0.549467 0.102 Uiso 0.350(6) 1 calc R U P B 2
H31F H 0.120052 0.705145 0.564033 0.102 Uiso 0.350(6) 1 calc R U P B 2
N3A N 0.4625(6) 0.6527(8) 0.3967(4) 0.035(3) Uani 0.350(6) 1 d D U P B 2
H3AA H 0.445127 0.680762 0.384635 0.042 Uiso 0.350(6) 1 calc R U P B 2
O2A O 0.5538(8) 0.5930(5) 0.4028(5) 0.024(4) Uani 0.350(6) 1 d D U P B 2
O3A O 0.3268(5) 0.6772(5) 0.3977(3) 0.040(2) Uani 0.350(6) 1 d D U P B 2
O4A O 0.2987(5) 0.5604(6) 0.4957(3) 0.044(3) Uani 0.350(6) 1 d D U P B 2
C32A C 0.4867(5) 0.5245(6) 0.5041(3) 0.043(3) Uani 0.546(18) 1 d D U P C 2
O5A O 0.5350(5) 0.5370(7) 0.4876(3) 0.071(4) Uani 0.546(18) 1 d D U P C 2
C68A C 1.0351(7) 0.2185(7) 0.5594(4) 0.050(3) Uani 0.514(17) 1 d D U P D 2
H68C H 1.032008 0.184547 0.544409 0.060 Uiso 0.514(17) 1 calc R U P D 2
H68D H 1.002109 0.212889 0.577366 0.060 Uiso 0.514(17) 1 calc R U P D 2
C69A C 1.0184(8) 0.2726(8) 0.5409(4) 0.061(4) Uani 0.514(17) 1 d D U P D 2
H69D H 0.985747 0.263480 0.523585 0.092 Uiso 0.514(17) 1 calc R U P D 2
H69E H 1.059286 0.288480 0.530909 0.092 Uiso 0.514(17) 1 calc R U P D 2
H69F H 0.999156 0.301383 0.556039 0.092 Uiso 0.514(17) 1 calc R U P D 2
C72A C 1.1200(7) -0.0099(6) 0.6827(6) 0.071(4) Uani 0.60(2) 1 d D U P E 2
H72C H 1.142407 -0.045711 0.690694 0.085 Uiso 0.60(2) 1 calc R U P E 2
H72D H 1.129570 -0.007063 0.658777 0.085 Uiso 0.60(2) 1 calc R U P E 2
C73A C 1.0450(7) -0.0191(9) 0.6864(6) 0.085(5) Uani 0.60(2) 1 d D U P E 2
H73D H 1.021003 0.006382 0.670951 0.127 Uiso 0.60(2) 1 calc R U P E 2
H73E H 1.031426 -0.009766 0.708974 0.127 Uiso 0.60(2) 1 calc R U P E 2
H73F H 1.033976 -0.059891 0.681560 0.127 Uiso 0.60(2) 1 calc R U P E 2
C74A C 1.2304(6) 0.0338(7) 0.6932(6) 0.070(4) Uani 0.60(2) 1 d D U P E 2
H74C H 1.239619 0.031698 0.669219 0.084 Uiso 0.60(2) 1 calc R U P E 2
H74D H 1.246110 -0.003022 0.703244 0.084 Uiso 0.60(2) 1 calc R U P E 2
C75A C 1.2725(9) 0.0874(10) 0.7087(7) 0.086(5) Uani 0.60(2) 1 d D U P E 2
H75D H 1.241451 0.115381 0.718697 0.129 Uiso 0.60(2) 1 calc R U P E 2
H75E H 1.298179 0.106679 0.691197 0.129 Uiso 0.60(2) 1 calc R U P E 2
H75F H 1.303340 0.072505 0.725489 0.129 Uiso 0.60(2) 1 calc R U P E 2
C84A C 1.0084(11) 0.0681(8) 0.7801(6) 0.065(3) Uani 0.311(16) 1 d D U P F 2
H84A H 1.046750 0.059096 0.764990 0.078 Uiso 0.311(16) 1 calc R U P F 2
C85A C 1.0330(13) 0.0598(12) 0.8136(6) 0.069(4) Uani 0.311(16) 1 d D U P F 2
H85C H 0.993860 0.055109 0.828403 0.083 Uiso 0.311(16) 1 calc R U P F 2
H85D H 1.057135 0.095507 0.820429 0.083 Uiso 0.311(16) 1 calc R U P F 2
C86A C 1.0798(16) 0.0074(15) 0.8183(9) 0.078(6) Uani 0.311(16) 1 d D U P F 2
H86D H 1.120424 0.012924 0.805063 0.116 Uiso 0.311(16) 1 calc R U P F 2
H86E H 1.056760 -0.028238 0.811268 0.116 Uiso 0.311(16) 1 calc R U P F 2
H86F H 1.092022 0.004138 0.841619 0.116 Uiso 0.311(16) 1 calc R U P F 2
C87A C 0.9880(15) 0.1316(7) 0.7733(9) 0.064(4) Uani 0.311(16) 1 d D U P F 2
H87C H 0.953826 0.132070 0.755617 0.076 Uiso 0.311(16) 1 calc R U P F 2
H87D H 0.967012 0.147852 0.793435 0.076 Uiso 0.311(16) 1 calc R U P F 2
C88A C 1.0455(16) 0.1701(10) 0.7634(8) 0.050(6) Uani 0.311(16) 1 d D U P F 2
H88D H 1.045866 0.174436 0.739346 0.074 Uiso 0.311(16) 1 calc R U P F 2
H88E H 1.087851 0.152503 0.770607 0.074 Uiso 0.311(16) 1 calc R U P F 2
H88F H 1.040279 0.208501 0.773657 0.074 Uiso 0.311(16) 1 calc R U P F 2
C95A C 0.4752(13) -0.3083(9) 0.6508(8) 0.068(4) Uani 0.303(15) 1 d D U P G 2
H95C H 0.463741 -0.292783 0.672898 0.081 Uiso 0.303(15) 1 calc R U P G 2
H95D H 0.507130 -0.341050 0.653759 0.081 Uiso 0.303(15) 1 calc R U P G 2
C96A C 0.4125(12) -0.3297(10) 0.6339(8) 0.071(3) Uani 0.303(15) 1 d D U P G 2
H96A H 0.421875 -0.328793 0.609657 0.085 Uiso 0.303(15) 1 calc R U P G 2
C97A C 0.4043(16) -0.3977(10) 0.6440(13) 0.079(4) Uani 0.303(15) 1 d D U P G 2
H97C H 0.363016 -0.401519 0.657360 0.095 Uiso 0.303(15) 1 calc R U P G 2
H97D H 0.397330 -0.420409 0.623507 0.095 Uiso 0.303(15) 1 calc R U P G 2
C98A C 0.4601(19) -0.4246(15) 0.6624(13) 0.099(7) Uani 0.303(15) 1 d D U P G 2
H98D H 0.502074 -0.422628 0.649843 0.149 Uiso 0.303(15) 1 d R U P G 2
H98E H 0.449233 -0.465508 0.667043 0.149 Uiso 0.303(15) 1 d R U P G 2
H98F H 0.465173 -0.403328 0.683143 0.149 Uiso 0.303(15) 1 d R U P G 2
C99A C 0.3508(15) -0.2950(13) 0.6393(11) 0.070(4) Uani 0.303(15) 1 d D U P G 2
H99C H 0.314203 -0.312340 0.625990 0.085 Uiso 0.303(15) 1 calc R U P G 2
H99D H 0.358691 -0.255076 0.630823 0.085 Uiso 0.303(15) 1 calc R U P G 2
C182 C 0.3263(16) -0.2903(16) 0.6760(11) 0.071(6) Uani 0.303(15) 1 d D U P G 2
H18A H 0.282878 -0.270250 0.676646 0.106 Uiso 0.303(15) 1 calc R U P G 2
H18B H 0.359266 -0.268289 0.688857 0.106 Uiso 0.303(15) 1 calc R U P G 2
H18C H 0.321458 -0.329551 0.685261 0.106 Uiso 0.303(15) 1 calc R U P G 2
O13A O 0.5070(13) -0.2614(9) 0.6304(5) 0.061(4) Uani 0.303(15) 1 d D U P G 2
C183 C 0.2532(7) -0.1823(15) 0.5989(16) 0.084(4) Uani 0.33(2) 1 d D U P L 2
H18D H 0.240485 -0.212789 0.615023 0.100 Uiso 0.33(2) 1 calc R U P L 2
H18E H 0.235767 -0.194185 0.577097 0.100 Uiso 0.33(2) 1 calc R U P L 2
C184 C 0.2194(9) -0.1230(13) 0.6092(8) 0.094(4) Uani 0.33(2) 1 d D U P L 2
H184 H 0.220240 -0.099739 0.588377 0.113 Uiso 0.33(2) 1 calc R U P L 2
C185 C 0.2657(18) -0.0867(15) 0.6330(9) 0.102(5) Uani 0.33(2) 1 d D U P L 2
H18F H 0.309896 -0.079669 0.622563 0.123 Uiso 0.33(2) 1 calc R U P L 2
H18G H 0.244773 -0.048509 0.637891 0.123 Uiso 0.33(2) 1 calc R U P L 2
C186 C 0.2750(19) -0.1222(18) 0.6656(7) 0.086(7) Uani 0.33(2) 1 d D U P L 2
H18H H 0.242455 -0.108046 0.681837 0.129 Uiso 0.33(2) 1 d R U P L 2
H18I H 0.320625 -0.117336 0.674297 0.129 Uiso 0.33(2) 1 d R U P L 2
H18J H 0.266745 -0.163646 0.661187 0.129 Uiso 0.33(2) 1 d R U P L 2
C187 C 0.1439(9) -0.136(2) 0.6143(10) 0.100(5) Uani 0.33(2) 1 d D U P L 2
H18K H 0.137916 -0.159178 0.634593 0.120 Uiso 0.33(2) 1 calc R U P L 2
H18L H 0.119384 -0.098652 0.617151 0.120 Uiso 0.33(2) 1 calc R U P L 2
C188 C 0.114(2) -0.169(3) 0.5849(12) 0.116(8) Uani 0.33(2) 1 d D U P L 2
H18M H 0.136880 -0.207004 0.584355 0.174 Uiso 0.33(2) 1 d R U P L 2
H18N H 0.065500 -0.175704 0.588415 0.174 Uiso 0.33(2) 1 d R U P L 2
H18O H 0.120580 -0.148924 0.563995 0.174 Uiso 0.33(2) 1 d R U P L 2
C189 C 0.2303(11) -0.113(2) 0.4945(9) 0.055(4) Uani 0.168(14) 1 d D U P H 2
H18P H 0.220422 -0.129327 0.516606 0.066 Uiso 0.168(14) 1 calc R U P H 2
H18Q H 0.197698 -0.081434 0.490200 0.066 Uiso 0.168(14) 1 calc R U P H 2
C190 C 0.2214(15) -0.1585(17) 0.4701(10) 0.068(4) Uani 0.168(14) 1 d D U P H 2
H190 H 0.230228 -0.196986 0.480866 0.081 Uiso 0.168(14) 1 calc R U P H 2
C191 C 0.1480(17) -0.158(3) 0.4587(15) 0.069(4) Uani 0.168(14) 1 d D U P H 2
H19B H 0.118332 -0.161837 0.478133 0.083 Uiso 0.168(14) 1 calc R U P H 2
H19C H 0.138187 -0.119400 0.448380 0.083 Uiso 0.168(14) 1 calc R U P H 2
C192 C 0.133(3) -0.205(3) 0.4346(19) 0.073(8) Uani 0.168(14) 1 d D U P H 2
H19D H 0.085174 -0.202578 0.428219 0.109 Uiso 0.168(14) 1 d R U P H 2
H19E H 0.140954 -0.242639 0.445359 0.109 Uiso 0.168(14) 1 d R U P H 2
H19F H 0.160824 -0.201749 0.414899 0.109 Uiso 0.168(14) 1 d R U P H 2
C193 C 0.272(2) -0.151(2) 0.4413(11) 0.070(4) Uani 0.168(14) 1 d D U P H 2
H19G H 0.317556 -0.161758 0.449348 0.083 Uiso 0.168(14) 1 calc R U P H 2
H19H H 0.260298 -0.179001 0.423585 0.083 Uiso 0.168(14) 1 calc R U P H 2
C194 C 0.276(3) -0.092(3) 0.4270(15) 0.076(8) Uani 0.168(14) 1 d D U P H 2
H19I H 0.287362 -0.064115 0.444062 0.114 Uiso 0.168(14) 1 d R U P H 2
H19J H 0.310682 -0.092965 0.410032 0.114 Uiso 0.168(14) 1 d R U P H 2
H19K H 0.232632 -0.081515 0.416922 0.114 Uiso 0.168(14) 1 d R U P H 2
O16A O 0.2981(13) -0.0887(18) 0.4946(5) 0.052(3) Uani 0.168(14) 1 d D U P H 2
C196 C 1.0591(6) 0.2411(6) 0.4410(4) 0.039(3) Uani 0.417(16) 1 d D U P I 2
H19L H 1.041466 0.208703 0.427355 0.047 Uiso 0.417(16) 1 calc R U P I 2
H19M H 1.078740 0.224577 0.461320 0.047 Uiso 0.417(16) 1 calc R U P I 2
C197 C 1.0025(7) 0.2839(9) 0.4495(5) 0.054(4) Uani 0.417(16) 1 d D U P I 2
H19N H 0.986450 0.302854 0.429373 0.081 Uiso 0.417(16) 1 calc R U P I 2
H19O H 1.019421 0.313494 0.464831 0.081 Uiso 0.417(16) 1 calc R U P I 2
H19P H 0.965340 0.262610 0.459883 0.081 Uiso 0.417(16) 1 calc R U P I 2
C207 C 0.4546(16) 0.1774(11) 0.7205(6) 0.086(5) Uani 0.359(7) 1 d D U P M 2
H207 H 0.414842 0.187811 0.706674 0.103 Uiso 0.359(7) 1 calc R U P M 2
Cl4A Cl 0.4302(8) 0.1347(6) 0.7539(3) 0.128(4) Uani 0.359(7) 1 d D U P M 2
Cl5A Cl 0.4936(6) 0.2410(4) 0.7360(2) 0.092(3) Uani 0.359(7) 1 d D U P M 2
Cl6A Cl 0.5168(10) 0.1411(8) 0.6963(4) 0.090(5) Uani 0.359(7) 1 d D U P M 2
Cl8A Cl 0.7640(8) 0.2926(5) 0.7411(4) 0.110(4) Uani 0.348(12) 1 d D U P O 2
Cl7A Cl 0.6726(6) 0.2223(8) 0.7042(5) 0.122(5) Uani 0.348(12) 1 d D U P O 2
C208 C 0.4387(18) 0.728(2) 0.5068(13) 0.133(5) Uani 0.326(7) 1 d D U P N 2
H208 H 0.425694 0.706845 0.486096 0.159 Uiso 0.326(7) 1 calc R U P N 2
Cl1A Cl 0.4932(10) 0.6760(9) 0.5246(6) 0.175(6) Uani 0.326(7) 1 d D U P N 2
Cl2A Cl 0.4672(11) 0.7864(8) 0.4919(6) 0.162(5) Uani 0.326(7) 1 d D U P N 2
Cl3A Cl 0.3646(9) 0.7314(9) 0.5257(6) 0.163(5) Uani 0.326(7) 1 d D U P N 2
Cl17 Cl 0.7232(5) 0.2276(4) 0.2537(2) 0.115(3) Uani 0.509(10) 1 d D U P P 2
Cl16 Cl 0.7007(5) 0.2991(5) 0.3113(2) 0.128(3) Uani 0.509(10) 1 d D U P P 2
C209 C 0.5151(14) 0.3128(10) 0.2746(6) 0.087(4) Uani 0.436(7) 1 d D U P Q 2
H209 H 0.542717 0.281173 0.284840 0.104 Uiso 0.436(7) 1 calc R U P Q 2
Cl18 Cl 0.5070(11) 0.3730(7) 0.3024(4) 0.102(5) Uani 0.436(7) 1 d D U P Q 2
Cl19 Cl 0.5575(6) 0.3426(4) 0.2404(3) 0.129(4) Uani 0.436(7) 1 d D U P Q 2
Cl20 Cl 0.4399(6) 0.2864(6) 0.2627(2) 0.126(4) Uani 0.436(7) 1 d D U P Q 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.384(9) . ?
C1 C6 1.402(10) . ?
C1 N2 1.388(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.395(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.374(11) . ?
C4 O1 1.390(9) . ?
C4 C5 1.400(10) . ?
C4 O1A 1.424(12) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.489(12) . ?
C7 O1 1.444(10) . ?
C8 H8 1.0000 . ?
C8 C9 1.554(15) . ?
C8 C11 1.503(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.556(16) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.494(17) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C5 C6 1.365(10) . ?
C5 C13 1.481(9) . ?
C6 H6 0.9500 . ?
C13 N3 1.368(9) . ?
C13 O2 1.262(10) . ?
C13 N3A 1.393(11) . ?
C13 O2A 1.258(11) . ?
C18 C19 1.401(9) . ?
C18 C17 1.428(10) . ?
C18 N4 1.407(9) . ?
C18 C17A 1.393(12) . ?
C19 H19 0.9500 . ?
C19 H19A 0.9500 . ?
C19 C14 1.403(10) . ?
C19 C14A 1.423(12) . ?
C14 C15 1.398(10) . ?
C14 N3 1.412(10) . ?
C15 C16 1.383(12) . ?
C15 O3 1.361(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(14) . ?
C17 O4 1.362(11) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.524(14) . ?
C20 O3 1.408(10) . ?
C21 H21 1.0000 . ?
C21 C22 1.510(17) . ?
C21 C24 1.528(17) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.49(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.560(19) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.512(12) . ?
C26 O4 1.409(12) . ?
C27 H27 1.0000 . ?
C27 C28 1.536(14) . ?
C27 C30 1.535(15) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.510(18) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.533(18) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
N3 H3A 0.8800 . ?
C33 C32 1.557(14) . ?
C33 C34 1.413(10) . ?
C33 C38 1.383(11) . ?
C33 C32A 1.558(13) . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
N4 C32 1.346(13) . ?
N4 C32A 1.347(12) . ?
C32 O5 1.196(14) . ?
C34 C35 1.394(10) . ?
C34 O6 1.343(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(11) . ?
C37 C38 1.362(11) . ?
C37 N5 1.409(9) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.525(11) . ?
C39 O6 1.452(8) . ?
C40 H40 1.0000 . ?
C40 C41 1.543(9) . ?
C40 C43 1.533(11) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.506(12) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.482(14) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.406(10) . ?
C45 C50 1.389(10) . ?
C45 N6 1.394(9) . ?
C46 H46 0.9500 . ?
C46 C47 1.338(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.414(9) . ?
C48 C49 1.429(8) . ?
C48 O7 1.344(8) . ?
C49 C50 1.392(9) . ?
C49 C57 1.485(9) . ?
C50 H50 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.488(10) . ?
C51 O7 1.469(8) . ?
C52 H52 1.0000 . ?
C52 C53 1.564(12) . ?
C52 C55 1.530(11) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.524(13) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.528(15) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 N7 1.359(8) . ?
C57 O8 1.250(8) . ?
C58 C59 1.382(9) . ?
C58 C63 1.415(8) . ?
C58 N7 1.397(9) . ?
C59 C60 1.390(9) . ?
C59 O9 1.372(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.386(9) . ?
C61 C62 1.404(9) . ?
C61 O10 1.345(8) . ?
C62 C63 1.354(10) . ?
C62 N8 1.437(8) . ?
C63 H63 0.9500 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.507(11) . ?
C64 O9 1.434(7) . ?
C65 H65 1.0000 . ?
C65 H65A 1.0000 . ?
C65 C68 1.607(15) . ?
C65 C66 1.536(10) . ?
C65 C68A 1.580(15) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.478(17) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.507(13) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.519(12) . ?
C70 O10 1.449(8) . ?
C71 H71 1.0000 . ?
C71 H71A 1.0000 . ?
C71 C72 1.425(16) . ?
C71 C74 1.545(15) . ?
C71 C72A 1.454(16) . ?
C71 C74A 1.564(14) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.530(10) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.63(2) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.491(9) . ?
C76 N8 1.367(8) . ?
C76 O11 1.223(9) . ?
C77 C78 1.417(10) . ?
C77 C82 1.389(9) . ?
C78 C79 1.409(9) . ?
C78 O12 1.351(8) . ?
C79 H79 0.9500 . ?
C79 C80 1.379(10) . ?
C80 H80 0.9500 . ?
C80 C81 1.369(11) . ?
C81 C82 1.419(9) . ?
C81 N9 1.419(9) . ?
C82 H82 0.9500 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 H83C 0.9900 . ?
C83 H83D 0.9900 . ?
C83 C84 1.522(12) . ?
C83 O12 1.436(10) . ?
C83 C84A 1.522(15) . ?
C84 H84 1.0000 . ?
C84 C85 1.45(2) . ?
C84 C87 1.538(19) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.531(19) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.502(16) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.377(11) . ?
C89 C94 1.394(11) . ?
C89 N10 1.466(9) . ?
C90 H90 0.9500 . ?
C90 C91 1.350(11) . ?
C91 H91 0.9500 . ?
C91 C92 1.401(12) . ?
C92 O13 1.393(9) . ?
C92 C93 1.419(10) . ?
C92 O13A 1.412(14) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.527(15) . ?
C95 O13 1.484(11) . ?
C96 H96 1.0000 . ?
C96 C97 1.615(17) . ?
C96 C99 1.49(2) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.48(2) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.58(3) . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
C93 C94 1.409(10) . ?
C93 C101 1.525(10) . ?
C94 H94 0.9500 . ?
C101 N11 1.344(9) . ?
C101 O14 1.205(9) . ?
C102 C103 1.393(10) . ?
C102 C107 1.377(10) . ?
C102 N11 1.427(10) . ?
C103 C104 1.387(13) . ?
C103 O15 1.383(10) . ?
C104 H104 0.9500 . ?
C104 C105 1.370(11) . ?
C105 O16 1.390(10) . ?
C105 C106 1.386(9) . ?
C105 O16A 1.373(15) . ?
C114 H11C 0.9900 . ?
C114 H11D 0.9900 . ?
C114 C115 1.459(16) . ?
C114 O16 1.460(10) . ?
C115 H115 1.0000 . ?
C115 C116 1.534(14) . ?
C115 C118 1.557(18) . ?
C116 H11E 0.9900 . ?
C116 H11F 0.9900 . ?
C116 C117 1.495(19) . ?
C117 H11G 0.9800 . ?
C117 H11H 0.9800 . ?
C117 H11I 0.9800 . ?
C118 H11J 0.9900 . ?
C118 H11K 0.9900 . ?
C118 C119 1.46(2) . ?
C119 H11L 0.9800 . ?
C119 H11M 0.9800 . ?
C119 H11N 0.9800 . ?
C106 C107 1.383(10) . ?
C106 N12 1.408(9) . ?
C107 H107 0.9500 . ?
C121 C122 1.382(8) . ?
C121 C126 1.388(9) . ?
C121 C120 1.486(10) . ?
C121 C195 1.47(2) . ?
C122 C123 1.439(9) . ?
C122 O18 1.375(7) . ?
C123 H123 0.9500 . ?
C123 C124 1.360(9) . ?
C124 H124 0.9500 . ?
C124 C125 1.409(9) . ?
C125 C126 1.397(10) . ?
C125 N13 1.406(8) . ?
C126 H126 0.9500 . ?
C127 H12D 0.9900 . ?
C127 H12E 0.9900 . ?
C127 C128 1.524(10) . ?
C127 O18 1.445(7) . ?
C128 H128 1.0000 . ?
C128 C129 1.552(10) . ?
C128 C131 1.525(9) . ?
C129 H12F 0.9900 . ?
C129 H12G 0.9900 . ?
C129 C130 1.535(13) . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 H13D 0.9900 . ?
C131 H13E 0.9900 . ?
C131 C132 1.515(12) . ?
C132 H13F 0.9800 . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C133 C134 1.384(9) . ?
C133 C138 1.378(9) . ?
C133 N14 1.452(7) . ?
C134 H134 0.9500 . ?
C134 C135 1.386(9) . ?
C135 H135 0.9500 . ?
C135 C136 1.394(9) . ?
C136 C137 1.395(8) . ?
C136 O19 1.363(7) . ?
C137 C138 1.388(8) . ?
C137 C145 1.526(9) . ?
C138 H138 0.9500 . ?
C139 H13I 0.9900 . ?
C139 H13J 0.9900 . ?
C139 C140 1.506(10) . ?
C139 O19 1.452(7) . ?
C140 H140 1.0000 . ?
C140 C141 1.537(11) . ?
C140 C143 1.516(15) . ?
C141 H14A 0.9900 . ?
C141 H14B 0.9900 . ?
C141 C142 1.509(18) . ?
C142 H14C 0.9800 . ?
C142 H14D 0.9800 . ?
C142 H14E 0.9800 . ?
C143 H14F 0.9900 . ?
C143 H14G 0.9900 . ?
C143 C144 1.523(14) . ?
C144 H14H 0.9800 . ?
C144 H14I 0.9800 . ?
C144 H14J 0.9800 . ?
C145 N15 1.329(8) . ?
C145 O20 1.227(8) . ?
C146 C147 1.408(8) . ?
C146 C151 1.388(8) . ?
C146 N15 1.426(8) . ?
C147 C148 1.381(9) . ?
C147 O21 1.388(8) . ?
C148 H148 0.9500 . ?
C148 C149 1.390(9) . ?
C149 C150 1.377(8) . ?
C149 O22 1.392(8) . ?
C150 C151 1.404(9) . ?
C150 N16 1.415(8) . ?
C151 H151 0.9500 . ?
C152 H15A 0.9900 . ?
C152 H15B 0.9900 . ?
C152 C153 1.508(11) . ?
C152 O21 1.432(8) . ?
C153 H153 1.0000 . ?
C153 H15C 1.0000 . ?
C153 C156 1.551(9) . ?
C153 C154 1.481(9) . ?
C153 C196 1.595(12) . ?
C156 H15D 0.9900 . ?
C156 H15E 0.9900 . ?
C156 C157 1.534(10) . ?
C157 H15F 0.9800 . ?
C157 H15G 0.9800 . ?
C157 H15H 0.9800 . ?
C154 H15I 0.9900 . ?
C154 H15J 0.9900 . ?
C154 C155 1.528(10) . ?
C155 H15K 0.9800 . ?
C155 H15L 0.9800 . ?
C155 H15M 0.9800 . ?
C158 H15N 0.9900 . ?
C158 H15O 0.9900 . ?
C158 C159 1.516(9) . ?
C158 O22 1.410(7) . ?
C159 H159 1.0000 . ?
C159 C160 1.563(10) . ?
C159 C162 1.577(13) . ?
C160 H16A 0.9900 . ?
C160 H16B 0.9900 . ?
C160 C161 1.454(18) . ?
C161 H16C 0.9800 . ?
C161 H16D 0.9800 . ?
C161 H16E 0.9800 . ?
C162 H16F 0.9900 . ?
C162 H16G 0.9900 . ?
C162 C163 1.511(14) . ?
C163 H16H 0.9800 . ?
C163 H16I 0.9800 . ?
C163 H16J 0.9800 . ?
C164 C165 1.501(8) . ?
C164 N16 1.340(8) . ?
C164 O23 1.243(8) . ?
C165 C166 1.410(9) . ?
C165 C170 1.391(8) . ?
C166 C167 1.394(10) . ?
C166 O24 1.357(8) . ?
C167 H167 0.9500 . ?
C167 C168 1.372(10) . ?
C168 H168 0.9500 . ?
C168 C169 1.416(10) . ?
C169 C170 1.361(9) . ?
C169 N1 1.433(8) . ?
C170 H170 0.9500 . ?
C171 H17A 0.9900 . ?
C171 H17B 0.9900 . ?
C171 H17C 0.9900 . ?
C171 H17D 0.9900 . ?
C171 C172 1.525(10) . ?
C171 O24 1.417(9) . ?
C171 C202 1.517(14) . ?
C172 H172 1.0000 . ?
C172 C173 1.536(10) . ?
C172 C175 1.542(10) . ?
C173 H17E 0.9900 . ?
C173 H17F 0.9900 . ?
C173 C174 1.529(9) . ?
C174 H17G 0.9800 . ?
C174 H17H 0.9800 . ?
C174 H17I 0.9800 . ?
C175 H17J 0.9900 . ?
C175 H17K 0.9900 . ?
C175 C176 1.530(11) . ?
C176 H17L 0.9800 . ?
C176 H17M 0.9800 . ?
C176 H17N 0.9800 . ?
N1 N2 1.245(8) . ?
N5 N6 1.274(9) . ?
N7 H7 0.8800 . ?
N8 H8A 0.8800 . ?
N9 N10 1.262(9) . ?
N11 H11 0.8800 . ?
N12 H12 0.8800 . ?
N12 H12H 0.8800 . ?
N12 C120 1.398(9) . ?
N12 C195 1.38(2) . ?
N13 N14 1.232(8) . ?
N15 H15 0.8800 . ?
N16 H16K 0.8800 . ?
O15 C108 1.451(12) . ?
O15 C183 1.455(15) . ?
C108 H10G 0.9900 . ?
C108 H10H 0.9900 . ?
C108 C109 1.565(12) . ?
C109 H109 1.0000 . ?
C109 C110 1.574(12) . ?
C109 C112 1.545(11) . ?
C110 H11O 0.9900 . ?
C110 H11P 0.9900 . ?
C110 C111 1.559(12) . ?
C111 H11Q 0.9800 . ?
C111 H11R 0.9800 . ?
C111 H11S 0.9800 . ?
C112 H11T 0.9900 . ?
C112 H11U 0.9900 . ?
C112 C113 1.536(12) . ?
C113 H11V 0.9800 . ?
C113 H11W 0.9800 . ?
C113 H11X 0.9800 . ?
C120 O17 1.245(10) . ?
C195 O17A 1.24(2) . ?
C202 H202 1.0000 . ?
C202 C203 1.529(16) . ?
C202 C205 1.541(15) . ?
C203 H20C 0.9900 . ?
C203 H20D 0.9900 . ?
C203 C204 1.536(16) . ?
C204 H20E 0.9800 . ?
C204 H20F 0.9800 . ?
C204 H20G 0.9800 . ?
C205 H20H 0.9900 . ?
C205 H20I 0.9900 . ?
C205 C206 1.531(17) . ?
C206 H20J 0.9797 . ?
C206 H20K 0.9801 . ?
C206 H20L 0.9800 . ?
C178 H178 1.0000 . ?
C178 Cl4 1.74(2) . ?
C178 Cl5 1.753(17) . ?
C178 Cl6 1.756(18) . ?
C177 H177 1.0000 . ?
C177 Cl1 1.78(3) . ?
C177 Cl2 1.59(3) . ?
C177 Cl3 1.70(3) . ?
C179 H17O 1.0000 . ?
C179 H179 1.0000 . ?
C179 Cl7 1.745(12) . ?
C179 Cl8 1.775(11) . ?
C179 Cl9 1.742(10) . ?
C179 Cl8A 1.820(16) . ?
C179 Cl7A 1.679(15) . ?
C180 H18R 1.0000 . ?
C180 H180 1.0000 . ?
C180 Cl10 1.730(9) . ?
C180 Cl11 1.779(10) . ?
C180 Cl12 1.757(12) . ?
C180 Cl17 1.727(11) . ?
C180 Cl16 1.745(13) . ?
C181 H181 1.0000 . ?
C181 Cl13 1.797(11) . ?
C181 Cl14 1.75(2) . ?
C181 Cl15 1.730(18) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.472(16) . ?
C7A O1A 1.439(14) . ?
C8A H8AA 1.0000 . ?
C8A C9A 1.551(18) . ?
C8A C11A 1.529(16) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.54(2) . ?
C10A H10I 0.9797 . ?
C10A H10J 0.9801 . ?
C10A H10K 0.9800 . ?
C11A H11Y 0.9900 . ?
C11A H 0.9900 . ?
C11A C12A 1.51(2) . ?
C12A H12I 0.9800 . ?
C12A H12J 0.9800 . ?
C12A H12K 0.9802 . ?
C14A C15A 1.382(12) . ?
C14A N3A 1.408(12) . ?
C15A C16A 1.405(14) . ?
C15A O3A 1.361(13) . ?
C16A H16L 0.9500 . ?
C16A C17A 1.392(15) . ?
C17A O4A 1.369(13) . ?
C20A H20M 0.9900 . ?
C20A H20N 0.9900 . ?
C20A C21A 1.497(16) . ?
C20A O3A 1.422(14) . ?
C21A H21A 1.0000 . ?
C21A C22A 1.49(2) . ?
C21A C24A 1.52(2) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C22A C23A 1.49(2) . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C24A C25A 1.56(2) . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C26A C27A 1.504(15) . ?
C26A O4A 1.391(13) . ?
C27A H27A 1.0000 . ?
C27A C28A 1.530(16) . ?
C27A C30A 1.553(17) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C28A C29A 1.51(2) . ?
C29A H29D 0.9801 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9798 . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C30A C31A 1.53(2) . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
N3A H3AA 0.8800 . ?
C32A O5A 1.207(13) . ?
C68A H68C 0.9900 . ?
C68A H68D 0.9900 . ?
C68A C69A 1.487(18) . ?
C69A H69D 0.9800 . ?
C69A H69E 0.9800 . ?
C69A H69F 0.9800 . ?
C72A H72C 0.9900 . ?
C72A H72D 0.9900 . ?
C72A C73A 1.516(10) . ?
C73A H73D 0.9800 . ?
C73A H73E 0.9800 . ?
C73A H73F 0.9800 . ?
C74A H74C 0.9900 . ?
C74A H74D 0.9900 . ?
C74A C75A 1.61(2) . ?
C75A H75D 0.9800 . ?
C75A H75E 0.9800 . ?
C75A H75F 0.9800 . ?
C84A H84A 1.0000 . ?
C84A C85A 1.46(2) . ?
C84A C87A 1.54(2) . ?
C85A H85C 0.9900 . ?
C85A H85D 0.9900 . ?
C85A C86A 1.53(2) . ?
C86A H86D 0.9800 . ?
C86A H86E 0.9800 . ?
C86A H86F 0.9800 . ?
C87A H87C 0.9900 . ?
C87A H87D 0.9900 . ?
C87A C88A 1.501(18) . ?
C88A H88D 0.9800 . ?
C88A H88E 0.9800 . ?
C88A H88F 0.9800 . ?
C95A H95C 0.9900 . ?
C95A H95D 0.9900 . ?
C95A C96A 1.508(18) . ?
C95A O13A 1.497(15) . ?
C96A H96A 1.0000 . ?
C96A C97A 1.618(19) . ?
C96A C99A 1.48(3) . ?
C97A H97C 0.9900 . ?
C97A H97D 0.9900 . ?
C97A C98A 1.47(2) . ?
C98A H98D 0.9800 . ?
C98A H98E 0.9801 . ?
C98A H98F 0.9799 . ?
C99A H99C 0.9900 . ?
C99A H99D 0.9900 . ?
C99A C182 1.57(3) . ?
C182 H18A 0.9800 . ?
C182 H18B 0.9800 . ?
C182 H18C 0.9800 . ?
C183 H18D 0.9900 . ?
C183 H18E 0.9900 . ?
C183 C184 1.573(17) . ?
C184 H184 1.0000 . ?
C184 C185 1.573(16) . ?
C184 C187 1.548(16) . ?
C185 H18F 0.9900 . ?
C185 H18G 0.9900 . ?
C185 C186 1.564(18) . ?
C186 H18H 0.9799 . ?
C186 H18I 0.9802 . ?
C186 H18J 0.9801 . ?
C187 H18K 0.9900 . ?
C187 H18L 0.9900 . ?
C187 C188 1.538(17) . ?
C188 H18M 0.9803 . ?
C188 H18N 0.9800 . ?
C188 H18O 0.9801 . ?
C189 H18P 0.9900 . ?
C189 H18Q 0.9900 . ?
C189 C190 1.45(2) . ?
C189 O16A 1.461(16) . ?
C190 H190 1.0000 . ?
C190 C191 1.534(18) . ?
C190 C193 1.56(2) . ?
C191 H19B 0.9900 . ?
C191 H19C 0.9900 . ?
C191 C192 1.50(2) . ?
C192 H19D 0.9802 . ?
C192 H19E 0.9799 . ?
C192 H19F 0.9806 . ?
C193 H19G 0.9900 . ?
C193 H19H 0.9900 . ?
C193 C194 1.47(2) . ?
C194 H19I 0.9797 . ?
C194 H19J 0.9800 . ?
C194 H19K 0.9804 . ?
C196 H19L 0.9900 . ?
C196 H19M 0.9900 . ?
C196 C197 1.534(14) . ?
C197 H19N 0.9800 . ?
C197 H19O 0.9800 . ?
C197 H19P 0.9800 . ?
C207 H207 1.0000 . ?
C207 Cl4A 1.74(2) . ?
C207 Cl5A 1.77(3) . ?
C207 Cl6A 1.79(2) . ?
C208 H208 1.0000 . ?
C208 Cl1A 1.76(3) . ?
C208 Cl2A 1.58(4) . ?
C208 Cl3A 1.67(3) . ?
C209 H209 1.0000 . ?
C209 Cl18 1.79(2) . ?
C209 Cl19 1.76(2) . ?
C209 Cl20 1.69(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 118.2(6) . . ?
C2 C1 N2 116.2(6) . . ?
N2 C1 C6 125.6(6) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.3(7) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(7) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 O1 121.4(7) . . ?
C3 C4 C5 121.4(7) . . ?
C3 C4 O1A 119.6(9) . . ?
O1 C4 C5 116.3(7) . . ?
C5 C4 O1A 115.7(9) . . ?
H7A C7 H7B 108.3 . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
O1 C7 H7A 109.8 . . ?
O1 C7 H7B 109.8 . . ?
O1 C7 C8 109.3(7) . . ?
C7 C8 H8 107.3 . . ?
C7 C8 C9 113.0(8) . . ?
C7 C8 C11 111.5(8) . . ?
C9 C8 H8 107.3 . . ?
C11 C8 H8 107.3 . . ?
C11 C8 C9 110.1(9) . . ?
C8 C9 H9A 108.6 . . ?
C8 C9 H9B 108.6 . . ?
C8 C9 C10 114.7(9) . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 108.5 . . ?
C8 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 C8 115.2(9) . . ?
C12 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C4 O1 C7 120.9(7) . . ?
C4 C5 C13 126.7(6) . . ?
C6 C5 C4 117.6(6) . . ?
C6 C5 C13 115.4(6) . . ?
C1 C6 H6 118.7 . . ?
C5 C6 C1 122.7(6) . . ?
C5 C6 H6 118.7 . . ?
N3 C13 C5 117.8(6) . . ?
O2 C13 C5 121.2(8) . . ?
O2 C13 N3 120.5(8) . . ?
N3A C13 C5 121.4(7) . . ?
O2A C13 C5 119.3(10) . . ?
O2A C13 N3A 119.3(10) . . ?
C19 C18 C17 116.4(6) . . ?
C19 C18 N4 123.2(6) . . ?
N4 C18 C17 120.0(7) . . ?
C17A C18 C19 123.3(7) . . ?
C17A C18 N4 112.5(8) . . ?
C18 C19 H19 119.5 . . ?
C18 C19 H19A 121.3 . . ?
C18 C19 C14 121.0(6) . . ?
C18 C19 C14A 117.4(7) . . ?
C14 C19 H19 119.5 . . ?
C14A C19 H19A 121.3 . . ?
C19 C14 N3 122.2(7) . . ?
C15 C14 C19 121.2(7) . . ?
C15 C14 N3 116.5(7) . . ?
C16 C15 C14 118.9(8) . . ?
O3 C15 C14 117.1(8) . . ?
O3 C15 C16 123.8(8) . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.3(8) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 122.2(7) . . ?
O4 C17 C18 113.1(8) . . ?
O4 C17 C16 124.7(8) . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
O3 C20 H20A 109.6 . . ?
O3 C20 H20B 109.6 . . ?
O3 C20 C21 110.4(7) . . ?
C20 C21 H21 106.3 . . ?
C20 C21 C24 113.3(9) . . ?
C22 C21 C20 112.9(9) . . ?
C22 C21 H21 106.3 . . ?
C22 C21 C24 111.3(10) . . ?
C24 C21 H21 106.3 . . ?
C21 C22 H22A 108.5 . . ?
C21 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C23 C22 C21 115.0(11) . . ?
C23 C22 H22A 108.5 . . ?
C23 C22 H22B 108.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 108.6 . . ?
C21 C24 H24B 108.6 . . ?
C21 C24 C25 114.7(10) . . ?
H24A C24 H24B 107.6 . . ?
C25 C24 H24A 108.6 . . ?
C25 C24 H24B 108.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H26A C26 H26B 108.2 . . ?
C27 C26 H26A 109.7 . . ?
C27 C26 H26B 109.7 . . ?
O4 C26 H26A 109.7 . . ?
O4 C26 H26B 109.7 . . ?
O4 C26 C27 109.7(8) . . ?
C26 C27 H27 107.7 . . ?
C26 C27 C28 111.6(8) . . ?
C26 C27 C30 109.2(8) . . ?
C28 C27 H27 107.7 . . ?
C30 C27 H27 107.7 . . ?
C30 C27 C28 112.9(9) . . ?
C27 C28 H28A 108.4 . . ?
C27 C28 H28B 108.4 . . ?
H28A C28 H28B 107.5 . . ?
C29 C28 C27 115.3(9) . . ?
C29 C28 H28A 108.4 . . ?
C29 C28 H28B 108.4 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C31 C30 C27 110.6(9) . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C13 N3 C14 127.3(7) . . ?
C13 N3 H3A 116.4 . . ?
C14 N3 H3A 116.4 . . ?
C15 O3 C20 121.5(8) . . ?
C17 O4 C26 118.4(8) . . ?
C34 C33 C32 126.5(7) . . ?
C34 C33 C32A 126.0(8) . . ?
C38 C33 C32 113.2(7) . . ?
C38 C33 C34 119.3(7) . . ?
C38 C33 C32A 112.8(7) . . ?
C18 N4 H4A 119.3 . . ?
C18 N4 H4B 118.0 . . ?
C32 N4 C18 121.4(7) . . ?
C32 N4 H4A 119.3 . . ?
C32A N4 C18 124.1(7) . . ?
C32A N4 H4B 118.0 . . ?
N4 C32 C33 113.5(8) . . ?
O5 C32 C33 120.1(11) . . ?
O5 C32 N4 126.4(12) . . ?
C35 C34 C33 117.9(7) . . ?
O6 C34 C33 116.6(6) . . ?
O6 C34 C35 125.2(6) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.3(6) . . ?
C36 C35 H35 119.4 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 119.9(7) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 N5 126.3(7) . . ?
C38 C37 C36 119.2(7) . . ?
C38 C37 N5 114.6(7) . . ?
C33 C38 H38 118.9 . . ?
C37 C38 C33 122.3(7) . . ?
C37 C38 H38 118.9 . . ?
H39A C39 H39B 108.1 . . ?
C40 C39 H39A 109.6 . . ?
C40 C39 H39B 109.6 . . ?
O6 C39 H39A 109.6 . . ?
O6 C39 H39B 109.6 . . ?
O6 C39 C40 110.4(6) . . ?
C39 C40 H40 107.7 . . ?
C39 C40 C41 108.0(6) . . ?
C39 C40 C43 112.9(7) . . ?
C41 C40 H40 107.7 . . ?
C43 C40 H40 107.7 . . ?
C43 C40 C41 112.7(6) . . ?
C40 C41 H41A 108.5 . . ?
C40 C41 H41B 108.5 . . ?
H41A C41 H41B 107.5 . . ?
C42 C41 C40 115.3(7) . . ?
C42 C41 H41A 108.5 . . ?
C42 C41 H41B 108.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 108.8 . . ?
C40 C43 H43B 108.8 . . ?
H43A C43 H43B 107.6 . . ?
C44 C43 C40 114.0(8) . . ?
C44 C43 H43A 108.8 . . ?
C44 C43 H43B 108.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C50 C45 C46 117.6(7) . . ?
C50 C45 N6 116.2(6) . . ?
N6 C45 C46 126.2(6) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 C45 121.2(7) . . ?
C47 C46 H46 119.4 . . ?
C46 C47 H47 119.2 . . ?
C46 C47 C48 121.7(6) . . ?
C48 C47 H47 119.2 . . ?
C47 C48 C49 118.9(6) . . ?
O7 C48 C47 123.8(6) . . ?
O7 C48 C49 117.2(6) . . ?
C48 C49 C57 126.9(6) . . ?
C50 C49 C48 117.0(6) . . ?
C50 C49 C57 116.1(6) . . ?
C45 C50 C49 123.5(6) . . ?
C45 C50 H50 118.2 . . ?
C49 C50 H50 118.2 . . ?
H51A C51 H51B 108.5 . . ?
C52 C51 H51A 110.2 . . ?
C52 C51 H51B 110.2 . . ?
O7 C51 H51A 110.2 . . ?
O7 C51 H51B 110.2 . . ?
O7 C51 C52 107.7(6) . . ?
C51 C52 H52 109.2 . . ?
C51 C52 C53 109.3(6) . . ?
C51 C52 C55 109.4(7) . . ?
C53 C52 H52 109.2 . . ?
C55 C52 H52 109.2 . . ?
C55 C52 C53 110.4(7) . . ?
C52 C53 H53A 108.6 . . ?
C52 C53 H53B 108.6 . . ?
H53A C53 H53B 107.6 . . ?
C54 C53 C52 114.8(7) . . ?
C54 C53 H53A 108.6 . . ?
C54 C53 H53B 108.6 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.4 . . ?
C52 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
C56 C55 C52 111.2(7) . . ?
C56 C55 H55A 109.4 . . ?
C56 C55 H55B 109.4 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N7 C57 C49 118.5(6) . . ?
O8 C57 C49 119.1(6) . . ?
O8 C57 N7 122.0(6) . . ?
C59 C58 C63 118.1(6) . . ?
C59 C58 N7 118.8(6) . . ?
N7 C58 C63 123.0(6) . . ?
C58 C59 C60 120.8(6) . . ?
O9 C59 C58 116.0(6) . . ?
O9 C59 C60 123.1(6) . . ?
C59 C60 H60 119.5 . . ?
C61 C60 C59 121.1(6) . . ?
C61 C60 H60 119.5 . . ?
C60 C61 C62 117.2(6) . . ?
O10 C61 C60 125.9(6) . . ?
O10 C61 C62 116.9(5) . . ?
C61 C62 N8 116.1(6) . . ?
C63 C62 C61 122.4(6) . . ?
C63 C62 N8 121.5(6) . . ?
C58 C63 H63 120.0 . . ?
C62 C63 C58 120.1(6) . . ?
C62 C63 H63 120.0 . . ?
H64A C64 H64B 107.5 . . ?
C65 C64 H64A 108.4 . . ?
C65 C64 H64B 108.4 . . ?
O9 C64 H64A 108.4 . . ?
O9 C64 H64B 108.4 . . ?
O9 C64 C65 115.4(6) . . ?
C64 C65 H65 113.3 . . ?
C64 C65 H65A 102.2 . . ?
C64 C65 C68 100.6(8) . . ?
C64 C65 C66 108.8(6) . . ?
C64 C65 C68A 119.0(8) . . ?
C68 C65 H65 113.3 . . ?
C66 C65 H65 113.3 . . ?
C66 C65 H65A 102.2 . . ?
C66 C65 C68 106.5(7) . . ?
C66 C65 C68A 119.1(8) . . ?
C68A C65 H65A 102.2 . . ?
C65 C68 H68A 109.2 . . ?
C65 C68 H68B 109.2 . . ?
H68A C68 H68B 107.9 . . ?
C69 C68 C65 111.8(10) . . ?
C69 C68 H68A 109.2 . . ?
C69 C68 H68B 109.2 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C65 C66 H66A 108.3 . . ?
C65 C66 H66B 108.3 . . ?
H66A C66 H66B 107.4 . . ?
C67 C66 C65 115.9(7) . . ?
C67 C66 H66A 108.3 . . ?
C67 C66 H66B 108.3 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
H70A C70 H70B 108.6 . . ?
C71 C70 H70A 110.3 . . ?
C71 C70 H70B 110.3 . . ?
O10 C70 H70A 110.3 . . ?
O10 C70 H70B 110.3 . . ?
O10 C70 C71 106.9(6) . . ?
C70 C71 H71 101.1 . . ?
C70 C71 H71A 110.7 . . ?
C70 C71 C74 114.9(13) . . ?
C70 C71 C74A 103.5(9) . . ?
C72 C71 C70 121.0(12) . . ?
C72 C71 H71 101.1 . . ?
C72 C71 C74 113.3(12) . . ?
C74 C71 H71 101.1 . . ?
C72A C71 C70 112.4(11) . . ?
C72A C71 H71A 110.7 . . ?
C72A C71 C74A 108.6(10) . . ?
C74A C71 H71A 110.7 . . ?
C71 C72 H72A 107.2 . . ?
C71 C72 H72B 107.2 . . ?
C71 C72 C73 120.5(14) . . ?
H72A C72 H72B 106.8 . . ?
C73 C72 H72A 107.2 . . ?
C73 C72 H72B 107.2 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.2 . . ?
C71 C74 H74B 109.2 . . ?
C71 C74 C75 112.3(14) . . ?
H74A C74 H74B 107.9 . . ?
C75 C74 H74A 109.2 . . ?
C75 C74 H74B 109.2 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N8 C76 C77 116.3(6) . . ?
O11 C76 C77 122.0(6) . . ?
O11 C76 N8 121.7(6) . . ?
C78 C77 C76 127.2(6) . . ?
C82 C77 C76 114.5(6) . . ?
C82 C77 C78 118.3(6) . . ?
C79 C78 C77 119.8(6) . . ?
O12 C78 C77 117.6(6) . . ?
O12 C78 C79 122.6(7) . . ?
C78 C79 H79 120.0 . . ?
C80 C79 C78 120.1(7) . . ?
C80 C79 H79 120.0 . . ?
C79 C80 H80 119.3 . . ?
C81 C80 C79 121.4(7) . . ?
C81 C80 H80 119.3 . . ?
C80 C81 C82 119.1(6) . . ?
C80 C81 N9 126.0(6) . . ?
N9 C81 C82 114.9(6) . . ?
C77 C82 C81 121.3(6) . . ?
C77 C82 H82 119.4 . . ?
C81 C82 H82 119.4 . . ?
H83A C83 H83B 109.2 . . ?
H83C C83 H83D 108.3 . . ?
C84 C83 H83A 111.3 . . ?
C84 C83 H83B 111.3 . . ?
O12 C83 H83A 111.3 . . ?
O12 C83 H83B 111.3 . . ?
O12 C83 H83C 109.8 . . ?
O12 C83 H83D 109.8 . . ?
O12 C83 C84 102.1(8) . . ?
O12 C83 C84A 109.3(9) . . ?
C84A C83 H83C 109.8 . . ?
C84A C83 H83D 109.8 . . ?
C83 C84 H84 106.3 . . ?
C83 C84 C87 110.9(11) . . ?
C85 C84 C83 113.7(11) . . ?
C85 C84 H84 106.3 . . ?
C85 C84 C87 112.7(12) . . ?
C87 C84 H84 106.3 . . ?
C84 C85 H85A 108.3 . . ?
C84 C85 H85B 108.3 . . ?
C84 C85 C86 116.0(12) . . ?
H85A C85 H85B 107.4 . . ?
C86 C85 H85A 108.3 . . ?
C86 C85 H85B 108.3 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 108.9 . . ?
C84 C87 H87B 109.0 . . ?
H87A C87 H87B 107.8 . . ?
C88 C87 C84 113.1(14) . . ?
C88 C87 H87A 109.0 . . ?
C88 C87 H87B 109.0 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C90 C89 C94 120.4(7) . . ?
C90 C89 N10 115.2(7) . . ?
C94 C89 N10 124.2(7) . . ?
C89 C90 H90 119.4 . . ?
C91 C90 C89 121.1(7) . . ?
C91 C90 H90 119.4 . . ?
C90 C91 H91 119.7 . . ?
C90 C91 C92 120.6(7) . . ?
C92 C91 H91 119.7 . . ?
C91 C92 C93 119.5(7) . . ?
C91 C92 O13A 114.0(12) . . ?
O13 C92 C91 123.7(7) . . ?
O13 C92 C93 116.6(7) . . ?
O13A C92 C93 121.4(11) . . ?
H95A C95 H95B 108.5 . . ?
C96 C95 H95A 110.2 . . ?
C96 C95 H95B 110.2 . . ?
O13 C95 H95A 110.2 . . ?
O13 C95 H95B 110.2 . . ?
O13 C95 C96 107.3(9) . . ?
C95 C96 H96 107.8 . . ?
C95 C96 C97 105.5(10) . . ?
C97 C96 H96 107.8 . . ?
C99 C96 C95 114.2(13) . . ?
C99 C96 H96 107.8 . . ?
C99 C96 C97 113.4(11) . . ?
C96 C97 H97A 108.0 . . ?
C96 C97 H97B 108.0 . . ?
H97A C97 H97B 107.3 . . ?
C98 C97 C96 117.1(13) . . ?
C98 C97 H97A 108.0 . . ?
C98 C97 H97B 108.0 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C96 C99 H99A 108.6 . . ?
C96 C99 H99B 108.6 . . ?
C96 C99 C100 114.5(13) . . ?
H99A C99 H99B 107.6 . . ?
C100 C99 H99A 108.6 . . ?
C100 C99 H99B 108.6 . . ?
C99 C100 H10D 109.5 . . ?
C99 C100 H10E 109.5 . . ?
C99 C100 H10F 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C92 O13 C95 115.2(7) . . ?
C92 C93 C101 127.1(7) . . ?
C94 C93 C92 118.5(7) . . ?
C94 C93 C101 114.2(6) . . ?
C89 C94 C93 119.4(7) . . ?
C89 C94 H94 120.3 . . ?
C93 C94 H94 120.3 . . ?
N11 C101 C93 116.8(6) . . ?
O14 C101 C93 118.4(7) . . ?
O14 C101 N11 124.8(7) . . ?
C103 C102 N11 120.5(7) . . ?
C107 C102 C103 118.2(7) . . ?
C107 C102 N11 121.3(6) . . ?
C104 C103 C102 121.7(7) . . ?
O15 C103 C102 113.9(8) . . ?
O15 C103 C104 124.3(7) . . ?
C103 C104 H104 120.5 . . ?
C105 C104 C103 119.0(7) . . ?
C105 C104 H104 120.5 . . ?
C104 C105 O16 125.1(7) . . ?
C104 C105 C106 120.1(7) . . ?
C104 C105 O16A 112.0(13) . . ?
C106 C105 O16 114.7(7) . . ?
O16A C105 C106 122.2(13) . . ?
H11C C114 H11D 107.9 . . ?
C115 C114 H11C 109.2 . . ?
C115 C114 H11D 109.2 . . ?
O16 C114 H11C 109.2 . . ?
O16 C114 H11D 109.2 . . ?
O16 C114 C115 112.2(8) . . ?
C114 C115 H115 108.6 . . ?
C114 C115 C116 107.4(9) . . ?
C114 C115 C118 110.3(10) . . ?
C116 C115 H115 108.6 . . ?
C116 C115 C118 113.1(10) . . ?
C118 C115 H115 108.6 . . ?
C115 C116 H11E 109.1 . . ?
C115 C116 H11F 109.1 . . ?
H11E C116 H11F 107.8 . . ?
C117 C116 C115 112.6(11) . . ?
C117 C116 H11E 109.1 . . ?
C117 C116 H11F 109.1 . . ?
C116 C117 H11G 109.5 . . ?
C116 C117 H11H 109.5 . . ?
C116 C117 H11I 109.5 . . ?
H11G C117 H11H 109.5 . . ?
H11G C117 H11I 109.5 . . ?
H11H C117 H11I 109.5 . . ?
C115 C118 H11J 108.4 . . ?
C115 C118 H11K 108.4 . . ?
H11J C118 H11K 107.4 . . ?
C119 C118 C115 115.6(11) . . ?
C119 C118 H11J 108.4 . . ?
C119 C118 H11K 108.4 . . ?
C118 C119 H11L 109.5 . . ?
C118 C119 H11M 109.5 . . ?
C118 C119 H11N 109.5 . . ?
H11L C119 H11M 109.5 . . ?
H11L C119 H11N 109.5 . . ?
H11M C119 H11N 109.5 . . ?
C105 O16 C114 120.2(7) . . ?
C105 C106 N12 115.1(6) . . ?
C107 C106 C105 120.3(6) . . ?
C107 C106 N12 124.6(6) . . ?
C102 C107 C106 120.6(6) . . ?
C102 C107 H107 119.7 . . ?
C106 C107 H107 119.7 . . ?
C122 C121 C126 119.4(6) . . ?
C122 C121 C120 127.7(6) . . ?
C122 C121 C195 122.7(10) . . ?
C126 C121 C120 112.6(6) . . ?
C126 C121 C195 117.0(10) . . ?
C121 C122 C123 119.7(5) . . ?
O18 C122 C121 119.3(6) . . ?
O18 C122 C123 121.1(5) . . ?
C122 C123 H123 120.1 . . ?
C124 C123 C122 119.8(6) . . ?
C124 C123 H123 120.1 . . ?
C123 C124 H124 119.6 . . ?
C123 C124 C125 120.8(6) . . ?
C125 C124 H124 119.6 . . ?
C126 C125 C124 118.8(6) . . ?
C126 C125 N13 113.8(6) . . ?
N13 C125 C124 127.3(6) . . ?
C121 C126 C125 121.4(6) . . ?
C121 C126 H126 119.3 . . ?
C125 C126 H126 119.3 . . ?
H12D C127 H12E 107.8 . . ?
C128 C127 H12D 109.1 . . ?
C128 C127 H12E 109.1 . . ?
O18 C127 H12D 109.1 . . ?
O18 C127 H12E 109.1 . . ?
O18 C127 C128 112.4(5) . . ?
C127 C128 H128 109.1 . . ?
C127 C128 C129 108.5(6) . . ?
C127 C128 C131 109.7(6) . . ?
C129 C128 H128 109.1 . . ?
C131 C128 H128 109.1 . . ?
C131 C128 C129 111.4(6) . . ?
C128 C129 H12F 108.9 . . ?
C128 C129 H12G 108.9 . . ?
H12F C129 H12G 107.7 . . ?
C130 C129 C128 113.3(8) . . ?
C130 C129 H12F 108.9 . . ?
C130 C129 H12G 108.9 . . ?
C129 C130 H13A 109.5 . . ?
C129 C130 H13B 109.5 . . ?
C129 C130 H13C 109.5 . . ?
H13A C130 H13B 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C128 C131 H13D 108.8 . . ?
C128 C131 H13E 108.8 . . ?
H13D C131 H13E 107.7 . . ?
C132 C131 C128 113.8(7) . . ?
C132 C131 H13D 108.8 . . ?
C132 C131 H13E 108.8 . . ?
C131 C132 H13F 109.5 . . ?
C131 C132 H13G 109.5 . . ?
C131 C132 H13H 109.5 . . ?
H13F C132 H13G 109.5 . . ?
H13F C132 H13H 109.5 . . ?
H13G C132 H13H 109.5 . . ?
C134 C133 N14 123.9(6) . . ?
C138 C133 C134 119.8(5) . . ?
C138 C133 N14 116.2(5) . . ?
C133 C134 H134 119.6 . . ?
C133 C134 C135 120.9(6) . . ?
C135 C134 H134 119.6 . . ?
C134 C135 H135 120.6 . . ?
C134 C135 C136 118.9(6) . . ?
C136 C135 H135 120.6 . . ?
C135 C136 C137 120.6(6) . . ?
O19 C136 C135 121.4(6) . . ?
O19 C136 C137 117.9(6) . . ?
C136 C137 C145 126.2(5) . . ?
C138 C137 C136 119.1(6) . . ?
C138 C137 C145 114.7(5) . . ?
C133 C138 C137 120.6(6) . . ?
C133 C138 H138 119.7 . . ?
C137 C138 H138 119.7 . . ?
H13I C139 H13J 108.4 . . ?
C140 C139 H13I 110.1 . . ?
C140 C139 H13J 110.1 . . ?
O19 C139 H13I 110.1 . . ?
O19 C139 H13J 110.1 . . ?
O19 C139 C140 108.2(6) . . ?
C139 C140 H140 107.4 . . ?
C139 C140 C141 110.9(8) . . ?
C139 C140 C143 111.5(7) . . ?
C141 C140 H140 107.4 . . ?
C143 C140 H140 107.4 . . ?
C143 C140 C141 112.0(7) . . ?
C140 C141 H14A 108.9 . . ?
C140 C141 H14B 108.9 . . ?
H14A C141 H14B 107.7 . . ?
C142 C141 C140 113.5(7) . . ?
C142 C141 H14A 108.9 . . ?
C142 C141 H14B 108.9 . . ?
C141 C142 H14C 109.5 . . ?
C141 C142 H14D 109.5 . . ?
C141 C142 H14E 109.5 . . ?
H14C C142 H14D 109.5 . . ?
H14C C142 H14E 109.5 . . ?
H14D C142 H14E 109.5 . . ?
C140 C143 H14F 108.4 . . ?
C140 C143 H14G 108.4 . . ?
C140 C143 C144 115.5(9) . . ?
H14F C143 H14G 107.5 . . ?
C144 C143 H14F 108.4 . . ?
C144 C143 H14G 108.4 . . ?
C143 C144 H14H 109.5 . . ?
C143 C144 H14I 109.5 . . ?
C143 C144 H14J 109.5 . . ?
H14H C144 H14I 109.5 . . ?
H14H C144 H14J 109.5 . . ?
H14I C144 H14J 109.5 . . ?
N15 C145 C137 117.2(5) . . ?
O20 C145 C137 118.5(6) . . ?
O20 C145 N15 124.2(6) . . ?
C147 C146 N15 117.5(5) . . ?
C151 C146 C147 118.3(5) . . ?
C151 C146 N15 124.3(5) . . ?
C148 C147 C146 122.0(5) . . ?
C148 C147 O21 122.3(5) . . ?
O21 C147 C146 115.6(6) . . ?
C147 C148 H148 121.2 . . ?
C147 C148 C149 117.7(5) . . ?
C149 C148 H148 121.2 . . ?
C148 C149 O22 122.8(5) . . ?
C150 C149 C148 122.4(6) . . ?
C150 C149 O22 114.7(6) . . ?
C149 C150 C151 118.7(5) . . ?
C149 C150 N16 119.4(5) . . ?
C151 C150 N16 121.8(5) . . ?
C146 C151 C150 120.7(5) . . ?
C146 C151 H151 119.7 . . ?
C150 C151 H151 119.7 . . ?
H15A C152 H15B 107.5 . . ?
C153 C152 H15A 108.5 . . ?
C153 C152 H15B 108.5 . . ?
O21 C152 H15A 108.5 . . ?
O21 C152 H15B 108.5 . . ?
O21 C152 C153 115.1(5) . . ?
C152 C153 H153 101.4 . . ?
C152 C153 H15C 113.6 . . ?
C152 C153 C156 121.4(7) . . ?
C152 C153 C196 101.3(8) . . ?
C156 C153 H153 101.4 . . ?
C154 C153 C152 108.9(6) . . ?
C154 C153 H153 101.4 . . ?
C154 C153 H15C 113.6 . . ?
C154 C153 C156 118.3(7) . . ?
C154 C153 C196 104.8(7) . . ?
C196 C153 H15C 113.6 . . ?
C153 C156 H15D 110.0 . . ?
C153 C156 H15E 110.0 . . ?
H15D C156 H15E 108.4 . . ?
C157 C156 C153 108.6(8) . . ?
C157 C156 H15D 110.0 . . ?
C157 C156 H15E 110.0 . . ?
C156 C157 H15F 109.5 . . ?
C156 C157 H15G 109.5 . . ?
C156 C157 H15H 109.5 . . ?
H15F C157 H15G 109.5 . . ?
H15F C157 H15H 109.5 . . ?
H15G C157 H15H 109.5 . . ?
C153 C154 H15I 108.5 . . ?
C153 C154 H15J 108.5 . . ?
C153 C154 C155 115.1(6) . . ?
H15I C154 H15J 107.5 . . ?
C155 C154 H15I 108.5 . . ?
C155 C154 H15J 108.5 . . ?
C154 C155 H15K 109.5 . . ?
C154 C155 H15L 109.5 . . ?
C154 C155 H15M 109.5 . . ?
H15K C155 H15L 109.5 . . ?
H15K C155 H15M 109.5 . . ?
H15L C155 H15M 109.5 . . ?
H15N C158 H15O 108.4 . . ?
C159 C158 H15N 110.0 . . ?
C159 C158 H15O 110.0 . . ?
O22 C158 H15N 110.0 . . ?
O22 C158 H15O 110.0 . . ?
O22 C158 C159 108.4(5) . . ?
C158 C159 H159 108.8 . . ?
C158 C159 C160 109.8(7) . . ?
C158 C159 C162 109.9(6) . . ?
C160 C159 H159 108.8 . . ?
C160 C159 C162 110.8(8) . . ?
C162 C159 H159 108.8 . . ?
C159 C160 H16A 108.3 . . ?
C159 C160 H16B 108.3 . . ?
H16A C160 H16B 107.4 . . ?
C161 C160 C159 115.8(10) . . ?
C161 C160 H16A 108.3 . . ?
C161 C160 H16B 108.3 . . ?
C160 C161 H16C 109.5 . . ?
C160 C161 H16D 109.5 . . ?
C160 C161 H16E 109.5 . . ?
H16C C161 H16D 109.5 . . ?
H16C C161 H16E 109.5 . . ?
H16D C161 H16E 109.5 . . ?
C159 C162 H16F 108.5 . . ?
C159 C162 H16G 108.5 . . ?
H16F C162 H16G 107.5 . . ?
C163 C162 C159 115.3(10) . . ?
C163 C162 H16F 108.5 . . ?
C163 C162 H16G 108.5 . . ?
C162 C163 H16H 109.5 . . ?
C162 C163 H16I 109.5 . . ?
C162 C163 H16J 109.5 . . ?
H16H C163 H16I 109.5 . . ?
H16H C163 H16J 109.5 . . ?
H16I C163 H16J 109.5 . . ?
N16 C164 C165 117.7(5) . . ?
O23 C164 C165 119.6(5) . . ?
O23 C164 N16 122.6(6) . . ?
C166 C165 C164 126.1(5) . . ?
C170 C165 C164 116.7(6) . . ?
C170 C165 C166 117.1(6) . . ?
C167 C166 C165 120.4(6) . . ?
O24 C166 C165 117.2(6) . . ?
O24 C166 C167 122.4(6) . . ?
C166 C167 H167 119.3 . . ?
C168 C167 C166 121.3(7) . . ?
C168 C167 H167 119.3 . . ?
C167 C168 H168 120.9 . . ?
C167 C168 C169 118.3(6) . . ?
C169 C168 H168 120.9 . . ?
C168 C169 N1 122.6(6) . . ?
C170 C169 C168 120.1(6) . . ?
C170 C169 N1 117.3(6) . . ?
C165 C170 H170 118.7 . . ?
C169 C170 C165 122.6(6) . . ?
C169 C170 H170 118.7 . . ?
H17A C171 H17B 108.8 . . ?
H17C C171 H17D 108.0 . . ?
C172 C171 H17A 110.7 . . ?
C172 C171 H17B 110.7 . . ?
O24 C171 H17A 110.7 . . ?
O24 C171 H17B 110.7 . . ?
O24 C171 H17C 109.3 . . ?
O24 C171 H17D 109.3 . . ?
O24 C171 C172 105.1(6) . . ?
O24 C171 C202 111.5(9) . . ?
C202 C171 H17C 109.3 . . ?
C202 C171 H17D 109.3 . . ?
C171 C172 H172 107.2 . . ?
C171 C172 C173 111.3(8) . . ?
C171 C172 C175 110.4(7) . . ?
C173 C172 H172 107.2 . . ?
C173 C172 C175 113.3(9) . . ?
C175 C172 H172 107.2 . . ?
C172 C173 H17E 109.0 . . ?
C172 C173 H17F 109.0 . . ?
H17E C173 H17F 107.8 . . ?
C174 C173 C172 113.0(10) . . ?
C174 C173 H17E 109.0 . . ?
C174 C173 H17F 109.0 . . ?
C173 C174 H17G 109.5 . . ?
C173 C174 H17H 109.5 . . ?
C173 C174 H17I 109.5 . . ?
H17G C174 H17H 109.5 . . ?
H17G C174 H17I 109.5 . . ?
H17H C174 H17I 109.5 . . ?
C172 C175 H17J 108.7 . . ?
C172 C175 H17K 108.7 . . ?
H17J C175 H17K 107.6 . . ?
C176 C175 C172 114.2(9) . . ?
C176 C175 H17J 108.7 . . ?
C176 C175 H17K 108.7 . . ?
C175 C176 H17L 109.5 . . ?
C175 C176 H17M 109.5 . . ?
C175 C176 H17N 109.5 . . ?
H17L C176 H17M 109.5 . . ?
H17L C176 H17N 109.5 . . ?
H17M C176 H17N 109.5 . . ?
N2 N1 C169 115.1(6) . . ?
N1 N2 C1 117.1(6) . . ?
N6 N5 C37 116.3(7) . . ?
N5 N6 C45 112.1(6) . . ?
C57 N7 C58 128.2(6) . . ?
C57 N7 H7 115.9 . . ?
C58 N7 H7 115.9 . . ?
C62 N8 H8A 117.5 . . ?
C76 N8 C62 125.0(6) . . ?
C76 N8 H8A 117.5 . . ?
N10 N9 C81 110.6(6) . . ?
N9 N10 C89 113.6(6) . . ?
C101 N11 C102 123.4(6) . . ?
C101 N11 H11 118.3 . . ?
C102 N11 H11 118.3 . . ?
C106 N12 H12 116.3 . . ?
C106 N12 H12H 115.1 . . ?
C120 N12 C106 127.4(6) . . ?
C120 N12 H12 116.3 . . ?
C195 N12 C106 129.9(11) . . ?
C195 N12 H12H 115.1 . . ?
N14 N13 C125 116.0(5) . . ?
N13 N14 C133 113.7(5) . . ?
C145 N15 C146 125.8(5) . . ?
C145 N15 H15 117.1 . . ?
C146 N15 H15 117.1 . . ?
C150 N16 H16K 117.4 . . ?
C164 N16 C150 125.1(6) . . ?
C164 N16 H16K 117.4 . . ?
C34 O6 C39 117.7(6) . . ?
C48 O7 C51 117.9(5) . . ?
C59 O9 C64 117.2(5) . . ?
C61 O10 C70 117.7(5) . . ?
C78 O12 C83 121.0(6) . . ?
C103 O15 C108 119.0(14) . . ?
C103 O15 C183 113(3) . . ?
O15 C108 H10G 108.8 . . ?
O15 C108 H10H 108.8 . . ?
O15 C108 C109 113.6(10) . . ?
H10G C108 H10H 107.7 . . ?
C109 C108 H10G 108.8 . . ?
C109 C108 H10H 108.8 . . ?
C108 C109 H109 102.6 . . ?
C108 C109 C110 112.1(14) . . ?
C110 C109 H109 102.6 . . ?
C112 C109 C108 106.9(12) . . ?
C112 C109 H109 102.6 . . ?
C112 C109 C110 126.8(14) . . ?
C109 C110 H11O 110.0 . . ?
C109 C110 H11P 110.0 . . ?
H11O C110 H11P 108.3 . . ?
C111 C110 C109 108.7(14) . . ?
C111 C110 H11O 110.0 . . ?
C111 C110 H11P 110.0 . . ?
C110 C111 H11Q 109.5 . . ?
C110 C111 H11R 109.5 . . ?
C110 C111 H11S 109.5 . . ?
H11Q C111 H11R 109.5 . . ?
H11Q C111 H11S 109.5 . . ?
H11R C111 H11S 109.5 . . ?
C109 C112 H11T 109.1 . . ?
C109 C112 H11U 109.1 . . ?
H11T C112 H11U 107.8 . . ?
C113 C112 C109 112.6(14) . . ?
C113 C112 H11T 109.1 . . ?
C113 C112 H11U 109.1 . . ?
C112 C113 H11V 109.5 . . ?
C112 C113 H11W 109.5 . . ?
C112 C113 H11X 109.5 . . ?
H11V C113 H11W 109.5 . . ?
H11V C113 H11X 109.5 . . ?
H11W C113 H11X 109.5 . . ?
C122 O18 C127 120.5(5) . . ?
C136 O19 C139 117.5(5) . . ?
C147 O21 C152 116.5(5) . . ?
C149 O22 C158 117.8(5) . . ?
C166 O24 C171 121.2(5) . . ?
N12 C120 C121 117.8(7) . . ?
O17 C120 C121 120.3(7) . . ?
O17 C120 N12 121.8(7) . . ?
N12 C195 C121 119.6(17) . . ?
O17A C195 C121 128(2) . . ?
O17A C195 N12 113(2) . . ?
C171 C202 H202 106.3 . . ?
C171 C202 C203 112.7(14) . . ?
C171 C202 C205 110.6(13) . . ?
C203 C202 H202 106.3 . . ?
C203 C202 C205 114.1(15) . . ?
C205 C202 H202 106.3 . . ?
C202 C203 H20C 109.0 . . ?
C202 C203 H20D 109.0 . . ?
C202 C203 C204 112.8(15) . . ?
H20C C203 H20D 107.8 . . ?
C204 C203 H20C 109.0 . . ?
C204 C203 H20D 109.0 . . ?
C203 C204 H20E 109.5 . . ?
C203 C204 H20F 109.5 . . ?
C203 C204 H20G 109.5 . . ?
H20E C204 H20F 109.5 . . ?
H20E C204 H20G 109.5 . . ?
H20F C204 H20G 109.5 . . ?
C202 C205 H20H 108.7 . . ?
C202 C205 H20I 108.7 . . ?
H20H C205 H20I 107.6 . . ?
C206 C205 C202 114.2(15) . . ?
C206 C205 H20H 108.7 . . ?
C206 C205 H20I 108.7 . . ?
C205 C206 H20J 108.2 . . ?
C205 C206 H20K 110.7 . . ?
C205 C206 H20L 109.5 . . ?
H20J C206 H20K 109.5 . . ?
H20J C206 H20L 109.5 . . ?
H20K C206 H20L 109.5 . . ?
Cl4 C178 H178 109.9 . . ?
Cl4 C178 Cl5 108.4(10) . . ?
Cl4 C178 Cl6 108.9(12) . . ?
Cl5 C178 H178 109.9 . . ?
Cl5 C178 Cl6 109.8(10) . . ?
Cl6 C178 H178 109.9 . . ?
Cl1 C177 H177 104.6 . . ?
Cl2 C177 H177 104.6 . . ?
Cl2 C177 Cl1 114.7(16) . . ?
Cl2 C177 Cl3 116.5(16) . . ?
Cl3 C177 H177 104.6 . . ?
Cl3 C177 Cl1 110.4(19) . . ?
Cl7 C179 H179 110.2 . . ?
Cl7 C179 Cl8 110.4(6) . . ?
Cl8 C179 H179 110.2 . . ?
Cl9 C179 H17O 107.4 . . ?
Cl9 C179 H179 110.2 . . ?
Cl9 C179 Cl7 106.8(7) . . ?
Cl9 C179 Cl8 108.8(6) . . ?
Cl9 C179 Cl8A 103.3(6) . . ?
Cl8A C179 H17O 107.4 . . ?
Cl7A C179 H17O 107.4 . . ?
Cl7A C179 Cl9 121.2(9) . . ?
Cl7A C179 Cl8A 109.3(9) . . ?
Cl10 C180 H18R 109.3 . . ?
Cl10 C180 H180 108.3 . . ?
Cl10 C180 Cl11 116.1(6) . . ?
Cl10 C180 Cl12 106.8(6) . . ?
Cl10 C180 Cl16 103.3(7) . . ?
Cl11 C180 H180 108.3 . . ?
Cl12 C180 H180 108.3 . . ?
Cl12 C180 Cl11 108.8(6) . . ?
Cl17 C180 H18R 109.3 . . ?
Cl17 C180 Cl10 112.5(6) . . ?
Cl17 C180 Cl16 112.8(7) . . ?
Cl16 C180 H18R 109.3 . . ?
Cl13 C181 H181 109.4 . . ?
Cl14 C181 H181 109.4 . . ?
Cl14 C181 Cl13 105.4(11) . . ?
Cl15 C181 H181 109.4 . . ?
Cl15 C181 Cl13 112.2(9) . . ?
Cl15 C181 Cl14 110.9(9) . . ?
H7AA C7A H7AB 107.8 . . ?
C8A C7A H7AA 109.1 . . ?
C8A C7A H7AB 109.1 . . ?
O1A C7A H7AA 109.1 . . ?
O1A C7A H7AB 109.1 . . ?
O1A C7A C8A 112.4(12) . . ?
C7A C8A H8AA 108.2 . . ?
C7A C8A C9A 114.0(13) . . ?
C7A C8A C11A 110.0(13) . . ?
C9A C8A H8AA 108.2 . . ?
C11A C8A H8AA 108.2 . . ?
C11A C8A C9A 108.2(11) . . ?
C8A C9A H9AA 108.2 . . ?
C8A C9A H9AB 108.2 . . ?
H9AA C9A H9AB 107.4 . . ?
C10A C9A C8A 116.2(15) . . ?
C10A C9A H9AA 108.2 . . ?
C10A C9A H9AB 108.2 . . ?
C9A C10A H10I 103.3 . . ?
C9A C10A H10J 111.8 . . ?
C9A C10A H10K 113.1 . . ?
H10I C10A H10J 109.5 . . ?
H10I C10A H10K 109.4 . . ?
H10J C10A H10K 109.4 . . ?
C8A C11A H11Y 109.2 . . ?
C8A C11A H 109.2 . . ?
H11Y C11A H 107.9 . . ?
C12A C11A C8A 111.9(12) . . ?
C12A C11A H11Y 109.2 . . ?
C12A C11A H 109.2 . . ?
C11A C12A H12I 108.8 . . ?
C11A C12A H12J 110.9 . . ?
C11A C12A H12K 108.7 . . ?
H12I C12A H12J 109.5 . . ?
H12I C12A H12K 109.5 . . ?
H12J C12A H12K 109.5 . . ?
C4 O1A C7A 118.1(12) . . ?
C15A C14A C19 118.7(8) . . ?
C15A C14A N3A 120.7(9) . . ?
N3A C14A C19 120.4(9) . . ?
C14A C15A C16A 123.0(10) . . ?
O3A C15A C14A 118.9(10) . . ?
O3A C15A C16A 118.0(9) . . ?
C15A C16A H16L 120.7 . . ?
C17A C16A C15A 118.6(9) . . ?
C17A C16A H16L 120.7 . . ?
C16A C17A C18 118.5(9) . . ?
O4A C17A C18 115.4(10) . . ?
O4A C17A C16A 126.1(10) . . ?
H20M C20A H20N 107.9 . . ?
C21A C20A H20M 109.2 . . ?
C21A C20A H20N 109.2 . . ?
O3A C20A H20M 109.2 . . ?
O3A C20A H20N 109.2 . . ?
O3A C20A C21A 112.1(11) . . ?
C20A C21A H21A 103.3 . . ?
C20A C21A C24A 115.0(13) . . ?
C22A C21A C20A 116.7(13) . . ?
C22A C21A H21A 103.3 . . ?
C22A C21A C24A 112.8(14) . . ?
C24A C21A H21A 103.3 . . ?
C21A C22A H22C 108.3 . . ?
C21A C22A H22D 108.4 . . ?
C21A C22A C23A 115.7(16) . . ?
H22C C22A H22D 107.4 . . ?
C23A C22A H22C 108.4 . . ?
C23A C22A H22D 108.4 . . ?
C22A C23A H23D 109.5 . . ?
C22A C23A H23E 109.5 . . ?
C22A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C21A C24A H24C 108.7 . . ?
C21A C24A H24D 108.7 . . ?
C21A C24A C25A 114.4(14) . . ?
H24C C24A H24D 107.6 . . ?
C25A C24A H24C 108.7 . . ?
C25A C24A H24D 108.7 . . ?
C24A C25A H25D 109.5 . . ?
C24A C25A H25E 109.5 . . ?
C24A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
H26C C26A H26D 107.6 . . ?
C27A C26A H26C 108.7 . . ?
C27A C26A H26D 108.7 . . ?
O4A C26A H26C 108.7 . . ?
O4A C26A H26D 108.7 . . ?
O4A C26A C27A 114.3(10) . . ?
C26A C27A H27A 108.0 . . ?
C26A C27A C28A 112.8(11) . . ?
C26A C27A C30A 108.2(10) . . ?
C28A C27A H27A 108.0 . . ?
C28A C27A C30A 111.7(12) . . ?
C30A C27A H27A 108.0 . . ?
C27A C28A H28C 108.3 . . ?
C27A C28A H28D 108.3 . . ?
H28C C28A H28D 107.4 . . ?
C29A C28A C27A 116.1(12) . . ?
C29A C28A H28C 108.3 . . ?
C29A C28A H28D 108.3 . . ?
C28A C29A H29D 109.4 . . ?
C28A C29A H29E 109.5 . . ?
C28A C29A H29F 109.5 . . ?
H29D C29A H29E 109.4 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C27A C30A H30C 109.6 . . ?
C27A C30A H30D 109.6 . . ?
H30C C30A H30D 108.1 . . ?
C31A C30A C27A 110.5(13) . . ?
C31A C30A H30C 109.6 . . ?
C31A C30A H30D 109.6 . . ?
C30A C31A H31D 109.5 . . ?
C30A C31A H31E 109.5 . . ?
C30A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C13 N3A C14A 128.9(9) . . ?
C13 N3A H3AA 115.5 . . ?
C14A N3A H3AA 115.5 . . ?
C15A O3A C20A 118.8(11) . . ?
C17A O4A C26A 120.6(12) . . ?
N4 C32A C33 113.5(8) . . ?
O5A C32A C33 118.0(10) . . ?
O5A C32A N4 126.0(10) . . ?
C65 C68A H68C 109.3 . . ?
C65 C68A H68D 109.3 . . ?
H68C C68A H68D 108.0 . . ?
C69A C68A C65 111.4(10) . . ?
C69A C68A H68C 109.3 . . ?
C69A C68A H68D 109.3 . . ?
C68A C69A H69D 109.5 . . ?
C68A C69A H69E 109.5 . . ?
C68A C69A H69F 109.5 . . ?
H69D C69A H69E 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.5 . . ?
C71 C72A H72C 107.2 . . ?
C71 C72A H72D 107.2 . . ?
C71 C72A C73A 120.5(13) . . ?
H72C C72A H72D 106.8 . . ?
C73A C72A H72C 107.2 . . ?
C73A C72A H72D 107.2 . . ?
C72A C73A H73D 109.5 . . ?
C72A C73A H73E 109.5 . . ?
C72A C73A H73F 109.5 . . ?
H73D C73A H73E 109.5 . . ?
H73D C73A H73F 109.5 . . ?
H73E C73A H73F 109.5 . . ?
C71 C74A H74C 108.9 . . ?
C71 C74A H74D 108.9 . . ?
C71 C74A C75A 113.4(12) . . ?
H74C C74A H74D 107.7 . . ?
C75A C74A H74C 108.9 . . ?
C75A C74A H74D 108.9 . . ?
C74A C75A H75D 109.5 . . ?
C74A C75A H75E 109.5 . . ?
C74A C75A H75F 109.5 . . ?
H75D C75A H75E 109.5 . . ?
H75D C75A H75F 109.5 . . ?
H75E C75A H75F 109.5 . . ?
C83 C84A H84A 106.7 . . ?
C83 C84A C87A 111.1(14) . . ?
C85A C84A C83 112.8(14) . . ?
C85A C84A H84A 106.7 . . ?
C85A C84A C87A 112.3(16) . . ?
C87A C84A H84A 106.7 . . ?
C84A C85A H85C 108.5 . . ?
C84A C85A H85D 108.5 . . ?
C84A C85A C86A 115.1(16) . . ?
H85C C85A H85D 107.5 . . ?
C86A C85A H85C 108.5 . . ?
C86A C85A H85D 108.5 . . ?
C85A C86A H86D 109.5 . . ?
C85A C86A H86E 109.5 . . ?
C85A C86A H86F 109.5 . . ?
H86D C86A H86E 109.5 . . ?
H86D C86A H86F 109.5 . . ?
H86E C86A H86F 109.5 . . ?
C84A C87A H87C 108.8 . . ?
C84A C87A H87D 108.8 . . ?
H87C C87A H87D 107.7 . . ?
C88A C87A C84A 113.8(17) . . ?
C88A C87A H87C 108.8 . . ?
C88A C87A H87D 108.8 . . ?
C87A C88A H88D 109.5 . . ?
C87A C88A H88E 109.5 . . ?
C87A C88A H88F 109.5 . . ?
H88D C88A H88E 109.5 . . ?
H88D C88A H88F 109.5 . . ?
H88E C88A H88F 109.5 . . ?
H95C C95A H95D 108.3 . . ?
C96A C95A H95C 109.8 . . ?
C96A C95A H95D 109.8 . . ?
O13A C95A H95C 109.8 . . ?
O13A C95A H95D 109.8 . . ?
O13A C95A C96A 109.3(13) . . ?
C95A C96A H96A 106.7 . . ?
C95A C96A C97A 106.3(12) . . ?
C97A C96A H96A 106.7 . . ?
C99A C96A C95A 116.4(17) . . ?
C99A C96A H96A 106.7 . . ?
C99A C96A C97A 113.3(15) . . ?
C96A C97A H97C 108.0 . . ?
C96A C97A H97D 108.0 . . ?
H97C C97A H97D 107.3 . . ?
C98A C97A C96A 117.1(16) . . ?
C98A C97A H97C 108.0 . . ?
C98A C97A H97D 108.0 . . ?
C97A C98A H98D 111.1 . . ?
C97A C98A H98E 109.5 . . ?
C97A C98A H98F 107.8 . . ?
H98D C98A H98E 109.5 . . ?
H98D C98A H98F 109.5 . . ?
H98E C98A H98F 109.4 . . ?
C96A C99A H99C 108.3 . . ?
C96A C99A H99D 108.3 . . ?
C96A C99A C182 115.8(18) . . ?
H99C C99A H99D 107.4 . . ?
C182 C99A H99C 108.3 . . ?
C182 C99A H99D 108.3 . . ?
C99A C182 H18A 109.5 . . ?
C99A C182 H18B 109.5 . . ?
C99A C182 H18C 109.5 . . ?
H18A C182 H18B 109.5 . . ?
H18A C182 H18C 109.5 . . ?
H18B C182 H18C 109.5 . . ?
C92 O13A C95A 111.9(13) . . ?
O15 C183 H18D 109.0 . . ?
O15 C183 H18E 109.0 . . ?
O15 C183 C184 112.8(13) . . ?
H18D C183 H18E 107.8 . . ?
C184 C183 H18D 109.0 . . ?
C184 C183 H18E 109.0 . . ?
C183 C184 H184 103.2 . . ?
C185 C184 C183 111.7(15) . . ?
C185 C184 H184 103.2 . . ?
C187 C184 C183 106.6(15) . . ?
C187 C184 H184 103.2 . . ?
C187 C184 C185 126.2(18) . . ?
C184 C185 H18F 110.0 . . ?
C184 C185 H18G 110.0 . . ?
H18F C185 H18G 108.4 . . ?
C186 C185 C184 108.3(17) . . ?
C186 C185 H18F 110.0 . . ?
C186 C185 H18G 110.0 . . ?
C185 C186 H18H 108.4 . . ?
C185 C186 H18I 110.7 . . ?
C185 C186 H18J 109.2 . . ?
H18H C186 H18I 109.5 . . ?
H18H C186 H18J 109.5 . . ?
H18I C186 H18J 109.5 . . ?
C184 C187 H18K 109.2 . . ?
C184 C187 H18L 109.2 . . ?
H18K C187 H18L 107.9 . . ?
C188 C187 C184 111.9(16) . . ?
C188 C187 H18K 109.2 . . ?
C188 C187 H18L 109.2 . . ?
C187 C188 H18M 105.9 . . ?
C187 C188 H18N 110.2 . . ?
C187 C188 H18O 112.2 . . ?
H18M C188 H18N 109.5 . . ?
H18M C188 H18O 109.4 . . ?
H18N C188 H18O 109.5 . . ?
H18P C189 H18Q 107.8 . . ?
C190 C189 H18P 109.0 . . ?
C190 C189 H18Q 109.0 . . ?
C190 C189 O16A 113.0(15) . . ?
O16A C189 H18P 109.0 . . ?
O16A C189 H18Q 109.0 . . ?
C189 C190 H190 108.2 . . ?
C189 C190 C191 108.2(15) . . ?
C189 C190 C193 110.9(16) . . ?
C191 C190 H190 108.2 . . ?
C191 C190 C193 113.1(16) . . ?
C193 C190 H190 108.2 . . ?
C190 C191 H19B 109.1 . . ?
C190 C191 H19C 109.1 . . ?
H19B C191 H19C 107.8 . . ?
C192 C191 C190 112.5(16) . . ?
C192 C191 H19B 109.1 . . ?
C192 C191 H19C 109.1 . . ?
C191 C192 H19D 109.1 . . ?
C191 C192 H19E 108.3 . . ?
C191 C192 H19F 111.0 . . ?
H19D C192 H19E 109.5 . . ?
H19D C192 H19F 109.4 . . ?
H19E C192 H19F 109.5 . . ?
C190 C193 H19G 108.5 . . ?
C190 C193 H19H 108.5 . . ?
H19G C193 H19H 107.5 . . ?
C194 C193 C190 115.3(17) . . ?
C194 C193 H19G 108.5 . . ?
C194 C193 H19H 108.5 . . ?
C193 C194 H19I 109.8 . . ?
C193 C194 H19J 107.4 . . ?
C193 C194 H19K 111.2 . . ?
H19I C194 H19J 109.5 . . ?
H19I C194 H19K 109.4 . . ?
H19J C194 H19K 109.5 . . ?
C105 O16A C189 121.0(17) . . ?
C153 C196 H19L 110.3 . . ?
C153 C196 H19M 110.3 . . ?
H19L C196 H19M 108.5 . . ?
C197 C196 C153 107.2(10) . . ?
C197 C196 H19L 110.3 . . ?
C197 C196 H19M 110.3 . . ?
C196 C197 H19N 109.5 . . ?
C196 C197 H19O 109.5 . . ?
C196 C197 H19P 109.5 . . ?
H19N C197 H19O 109.5 . . ?
H19N C197 H19P 109.5 . . ?
H19O C197 H19P 109.5 . . ?
Cl4A C207 H207 110.5 . . ?
Cl4A C207 Cl5A 108.1(14) . . ?
Cl4A C207 Cl6A 111.1(15) . . ?
Cl5A C207 H207 110.5 . . ?
Cl5A C207 Cl6A 106.0(17) . . ?
Cl6A C207 H207 110.5 . . ?
Cl1A C208 H208 100.4 . . ?
Cl2A C208 H208 100.4 . . ?
Cl2A C208 Cl1A 120(3) . . ?
Cl2A C208 Cl3A 117(3) . . ?
Cl3A C208 H208 100.4 . . ?
Cl3A C208 Cl1A 113(2) . . ?
Cl18 C209 H209 110.3 . . ?
Cl19 C209 H209 110.3 . . ?
Cl19 C209 Cl18 103.9(13) . . ?
Cl20 C209 H209 110.3 . . ?
Cl20 C209 Cl18 112.1(17) . . ?
Cl20 C209 Cl19 109.8(14) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3A O1 0.88 1.91 2.631(10) 137.7 . yes
N4 H4B O6 0.88 1.96 2.674(8) 137.3 . yes
C55 H55A O17A 0.99 2.47 3.09(2) 120.4 3 yes
C107 H107 O17 0.95 2.24 2.852(10) 121.1 . yes
C163 H16H Cl4A 0.98 1.81 2.474(18) 122.3 4_654 yes
N7 H7 O7 0.88 2.13 2.753(7) 127.6 . yes
N8 H8A O12 0.88 1.91 2.632(8) 138.6 . yes
N11 H11 O13 0.88 1.93 2.658(9) 138.6 . yes
N11 H11 O13A 0.88 2.22 2.89(3) 132.9 . yes
N12 H12 O18 0.88 1.97 2.693(7) 137.8 . yes
N15 H15 O19 0.88 2.08 2.723(7) 129.3 . yes
N16 H16K O24 0.88 1.90 2.622(8) 138.2 . yes
C179 H17O O8 1.00 2.08 3.049(11) 163.6 . yes
C180 H18R O20 1.00 2.12 3.060(9) 155.2 . yes
C23A H23D N13 0.98 1.43 2.40(3) 175.0 3_455 yes
C23A H23D N14 0.98 2.15 3.02(3) 147.1 3_455 yes
C25A H25F O3A 0.98 2.26 2.99(4) 130.2 . yes
N3A H3AA O1A 0.88 2.05 2.727(19) 132.5 . yes
C75A H75D Cl8A 0.98 2.34 3.06(3) 129.2 3 yes
C99A H99D O15 0.99 2.31 3.20(3) 149.4 . yes
C188 H18N O13A 0.98 2.52 3.23(5) 129.4 3_445 yes
C194 H19I O16A 0.98 2.14 2.78(7) 121.9 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -3.1(16) . . . . ?
C2 C1 C6 C5 -3.4(13) . . . . ?
C2 C1 N2 N1 179.3(8) . . . . ?
C2 C3 C4 O1 172.5(10) . . . . ?
C2 C3 C4 C5 3.5(17) . . . . ?
C2 C3 C4 O1A -155.3(15) . . . . ?
C3 C4 O1 C7 -8.2(16) . . . . ?
C3 C4 C5 C6 -3.7(14) . . . . ?
C3 C4 C5 C13 -177.8(9) . . . . ?
C3 C4 O1A C7A -20(3) . . . . ?
C4 C5 C6 C1 3.7(13) . . . . ?
C4 C5 C13 N3 2.3(13) . . . . ?
C4 C5 C13 O2 174.6(12) . . . . ?
C4 C5 C13 N3A 19.7(17) . . . . ?
C4 C5 C13 O2A -162.4(12) . . . . ?
C7 C8 C9 C10 54.9(12) . . . . ?
C7 C8 C11 C12 58.8(14) . . . . ?
C8 C7 O1 C4 -168.0(10) . . . . ?
C9 C8 C11 C12 -175.0(11) . . . . ?
C11 C8 C9 C10 -70.5(11) . . . . ?
O1 C4 C5 C6 -173.2(9) . . . . ?
O1 C4 C5 C13 12.7(14) . . . . ?
O1 C7 C8 C9 56.2(12) . . . . ?
O1 C7 C8 C11 -179.2(9) . . . . ?
C5 C4 O1 C7 161.3(10) . . . . ?
C5 C4 O1A C7A 179.8(18) . . . . ?
C5 C13 N3 C14 178.4(9) . . . . ?
C5 C13 N3A C14A -176.2(19) . . . . ?
C6 C1 C2 C3 3.0(14) . . . . ?
C6 C1 N2 N1 -3.3(12) . . . . ?
C6 C5 C13 N3 -171.9(8) . . . . ?
C6 C5 C13 O2 0.4(13) . . . . ?
C6 C5 C13 N3A -154.5(13) . . . . ?
C6 C5 C13 O2A 23.5(14) . . . . ?
C13 C5 C6 C1 178.4(7) . . . . ?
C18 C19 C14 C15 1.1(14) . . . . ?
C18 C19 C14 N3 178.0(8) . . . . ?
C18 C19 C14A C15A 3(3) . . . . ?
C18 C19 C14A N3A 178.3(16) . . . . ?
C18 C17 O4 C26 162.7(9) . . . . ?
C18 N4 C32 C33 -175.1(7) . . . . ?
C18 N4 C32 O5 4.8(8) . . . . ?
C18 N4 C32A C33 163.8(8) . . . . ?
C18 N4 C32A O5A 2(2) . . . . ?
C18 C17A O4A C26A 158.9(15) . . . . ?
C19 C18 C17 C16 0.1(14) . . . . ?
C19 C18 C17 O4 -178.8(8) . . . . ?
C19 C18 N4 C32 34.3(10) . . . . ?
C19 C18 N4 C32A 2.0(13) . . . . ?
C19 C18 C17A C16A -7(3) . . . . ?
C19 C18 C17A O4A 171.7(13) . . . . ?
C19 C14 C15 C16 -0.6(17) . . . . ?
C19 C14 C15 O3 174.4(9) . . . . ?
C19 C14 N3 C13 26.5(16) . . . . ?
C19 C14A C15A C16A -4(4) . . . . ?
C19 C14A C15A O3A 171.4(18) . . . . ?
C19 C14A N3A C13 21(4) . . . . ?
C14 C15 C16 C17 -0.2(17) . . . . ?
C14 C15 O3 C20 149.5(9) . . . . ?
C15 C14 N3 C13 -156.4(11) . . . . ?
C15 C16 C17 C18 0.4(17) . . . . ?
C15 C16 C17 O4 179.2(10) . . . . ?
C16 C15 O3 C20 -35.8(15) . . . . ?
C16 C17 O4 C26 -16.2(16) . . . . ?
C17 C18 C19 C14 -0.8(11) . . . . ?
C17 C18 N4 C32 -138.8(9) . . . . ?
C20 C21 C22 C23 67.1(14) . . . . ?
C20 C21 C24 C25 -50.3(14) . . . . ?
C21 C20 O3 C15 -92.7(11) . . . . ?
C22 C21 C24 C25 -178.7(11) . . . . ?
C24 C21 C22 C23 -164.2(12) . . . . ?
C26 C27 C28 C29 -70.5(14) . . . . ?
C26 C27 C30 C31 -175.6(10) . . . . ?
C27 C26 O4 C17 -168.5(9) . . . . ?
C28 C27 C30 C31 59.6(14) . . . . ?
C30 C27 C28 C29 52.9(15) . . . . ?
N3 C14 C15 C16 -177.7(10) . . . . ?
N3 C14 C15 O3 -2.7(15) . . . . ?
O2 C13 N3 C14 6.1(17) . . . . ?
O3 C15 C16 C17 -174.7(10) . . . . ?
O3 C20 C21 C22 71.9(11) . . . . ?
O3 C20 C21 C24 -55.7(12) . . . . ?
O4 C26 C27 C28 -178.1(9) . . . . ?
O4 C26 C27 C30 56.4(12) . . . . ?
C33 C34 C35 C36 -2.1(11) . . . . ?
C33 C34 O6 C39 155.8(7) . . . . ?
N4 C18 C19 C14 -174.2(8) . . . . ?
N4 C18 C19 C14A 170.5(14) . . . . ?
N4 C18 C17 C16 173.7(9) . . . . ?
N4 C18 C17 O4 -5.3(12) . . . . ?
N4 C18 C17A C16A -176.4(17) . . . . ?
N4 C18 C17A O4A 3(2) . . . . ?
C32 C33 C34 C35 -164.4(8) . . . . ?
C32 C33 C34 O6 11.1(12) . . . . ?
C32 C33 C38 C37 165.3(9) . . . . ?
C34 C33 C32 N4 -28.2(11) . . . . ?
C34 C33 C32 O5 151.9(11) . . . . ?
C34 C33 C38 C37 -4.0(15) . . . . ?
C34 C33 C32A N4 30.6(15) . . . . ?
C34 C33 C32A O5A -166.3(13) . . . . ?
C34 C35 C36 C37 1.3(11) . . . . ?
C35 C34 O6 C39 -29.1(10) . . . . ?
C35 C36 C37 C38 -1.8(12) . . . . ?
C35 C36 C37 N5 179.6(7) . . . . ?
C36 C37 C38 C33 3.2(14) . . . . ?
C36 C37 N5 N6 12.6(11) . . . . ?
C37 N5 N6 C45 177.0(6) . . . . ?
C38 C33 C32 N4 163.4(9) . . . . ?
C38 C33 C32 O5 -16.5(9) . . . . ?
C38 C33 C34 C35 3.4(12) . . . . ?
C38 C33 C34 O6 178.9(8) . . . . ?
C38 C33 C32A N4 -165.4(10) . . . . ?
C38 C33 C32A O5A -2.3(17) . . . . ?
C38 C37 N5 N6 -166.1(8) . . . . ?
C39 C40 C41 C42 -73.3(9) . . . . ?
C39 C40 C43 C44 164.3(7) . . . . ?
C40 C39 O6 C34 -73.1(8) . . . . ?
C41 C40 C43 C44 -73.0(10) . . . . ?
C43 C40 C41 C42 161.3(8) . . . . ?
C45 C46 C47 C48 0.8(11) . . . . ?
C46 C45 C50 C49 -3.0(10) . . . . ?
C46 C45 N6 N5 9.7(10) . . . . ?
C46 C47 C48 C49 -1.0(10) . . . . ?
C46 C47 C48 O7 179.3(7) . . . . ?
C47 C48 C49 C50 -0.7(10) . . . . ?
C47 C48 C49 C57 -179.9(7) . . . . ?
C47 C48 O7 C51 -3.9(10) . . . . ?
C48 C49 C50 C45 2.8(10) . . . . ?
C48 C49 C57 N7 -23.0(11) . . . . ?
C48 C49 C57 O8 163.3(7) . . . . ?
C49 C48 O7 C51 176.4(6) . . . . ?
C49 C57 N7 C58 179.2(6) . . . . ?
C50 C45 C46 C47 1.1(11) . . . . ?
C50 C45 N6 N5 -168.0(6) . . . . ?
C50 C49 C57 N7 157.8(6) . . . . ?
C50 C49 C57 O8 -15.9(10) . . . . ?
C51 C52 C53 C54 161.8(8) . . . . ?
C51 C52 C55 C56 -79.9(9) . . . . ?
C52 C51 O7 C48 178.0(6) . . . . ?
C53 C52 C55 C56 159.8(8) . . . . ?
C55 C52 C53 C54 -77.8(9) . . . . ?
C57 C49 C50 C45 -177.9(7) . . . . ?
C58 C59 C60 C61 5.1(10) . . . . ?
C58 C59 O9 C64 -143.9(7) . . . . ?
C59 C58 C63 C62 3.9(10) . . . . ?
C59 C58 N7 C57 -160.8(7) . . . . ?
C59 C60 C61 C62 -0.1(10) . . . . ?
C59 C60 C61 O10 -179.0(6) . . . . ?
C60 C59 O9 C64 38.8(10) . . . . ?
C60 C61 C62 C63 -2.9(10) . . . . ?
C60 C61 C62 N8 179.1(6) . . . . ?
C60 C61 O10 C70 -5.9(10) . . . . ?
C61 C62 C63 C58 1.0(10) . . . . ?
C61 C62 N8 C76 -134.2(7) . . . . ?
C62 C61 O10 C70 175.3(6) . . . . ?
C63 C58 C59 C60 -6.9(10) . . . . ?
C63 C58 C59 O9 175.7(6) . . . . ?
C63 C58 N7 C57 23.1(11) . . . . ?
C63 C62 N8 C76 47.7(10) . . . . ?
C64 C65 C68 C69 -136.9(12) . . . . ?
C64 C65 C66 C67 177.5(7) . . . . ?
C64 C65 C68A C69A 64.5(14) . . . . ?
C65 C64 O9 C59 58.0(9) . . . . ?
C68 C65 C66 C67 -74.8(9) . . . . ?
C66 C65 C68 C69 109.7(12) . . . . ?
C66 C65 C68A C69A -72.4(14) . . . . ?
C70 C71 C72 C73 60(3) . . . . ?
C70 C71 C74 C75 62(3) . . . . ?
C70 C71 C72A C73A -72(2) . . . . ?
C70 C71 C74A C75A 58.4(17) . . . . ?
C71 C70 O10 C61 -173.7(7) . . . . ?
C72 C71 C74 C75 -153(2) . . . . ?
C74 C71 C72 C73 -83(3) . . . . ?
C76 C77 C78 C79 -178.6(7) . . . . ?
C76 C77 C78 O12 -0.2(12) . . . . ?
C76 C77 C82 C81 179.7(6) . . . . ?
C77 C76 N8 C62 179.9(6) . . . . ?
C77 C78 C79 C80 -2.6(12) . . . . ?
C77 C78 O12 C83 -174.5(7) . . . . ?
C78 C77 C82 C81 -0.9(11) . . . . ?
C78 C79 C80 C81 1.8(12) . . . . ?
C79 C78 O12 C83 3.9(13) . . . . ?
C79 C80 C81 C82 -0.6(11) . . . . ?
C79 C80 C81 N9 176.9(7) . . . . ?
C80 C81 C82 C77 0.1(11) . . . . ?
C80 C81 N9 N10 -16.5(11) . . . . ?
C81 N9 N10 C89 178.6(6) . . . . ?
C82 C77 C78 C79 2.1(11) . . . . ?
C82 C77 C78 O12 -179.5(7) . . . . ?
C82 C81 N9 N10 161.1(6) . . . . ?
C83 C84 C85 C86 -65.5(16) . . . . ?
C83 C84 C87 C88 -168.7(14) . . . . ?
C83 C84A C85A C86A 78(3) . . . . ?
C83 C84A C87A C88A -148(2) . . . . ?
C84 C83 O12 C78 164.4(9) . . . . ?
C85 C84 C87 C88 62.4(18) . . . . ?
C87 C84 C85 C86 61.9(17) . . . . ?
C89 C90 C91 C92 0.3(15) . . . . ?
C90 C89 C94 C93 8.5(13) . . . . ?
C90 C89 N10 N9 175.6(8) . . . . ?
C90 C91 C92 O13 -172.9(10) . . . . ?
C90 C91 C92 C93 1.3(15) . . . . ?
C90 C91 C92 O13A 156.3(13) . . . . ?
C91 C92 O13 C95 -3.0(15) . . . . ?
C91 C92 C93 C94 2.0(13) . . . . ?
C91 C92 C93 C101 177.7(9) . . . . ?
C91 C92 O13A C95A 48(2) . . . . ?
C92 C93 C94 C89 -6.8(13) . . . . ?
C92 C93 C101 N11 6.2(14) . . . . ?
C92 C93 C101 O14 -173.1(10) . . . . ?
C95 C96 C97 C98 -74.6(19) . . . . ?
C95 C96 C99 C100 -63.9(16) . . . . ?
C96 C95 O13 C92 167.6(11) . . . . ?
C97 C96 C99 C100 57.1(17) . . . . ?
C99 C96 C97 C98 159.6(18) . . . . ?
O13 C92 C93 C94 176.7(8) . . . . ?
O13 C92 C93 C101 -7.7(14) . . . . ?
O13 C95 C96 C97 166.0(12) . . . . ?
O13 C95 C96 C99 -68.8(17) . . . . ?
C93 C92 O13 C95 -177.4(11) . . . . ?
C93 C92 O13A C95A -157.8(18) . . . . ?
C93 C101 N11 C102 178.7(7) . . . . ?
C94 C89 C90 C91 -5.3(14) . . . . ?
C94 C89 N10 N9 0.6(12) . . . . ?
C94 C93 C101 N11 -177.9(8) . . . . ?
C94 C93 C101 O14 2.8(13) . . . . ?
C101 C93 C94 C89 176.9(8) . . . . ?
C102 C103 C104 C105 0.8(15) . . . . ?
C102 C103 O15 C108 177.2(10) . . . . ?
C102 C103 O15 C183 173.0(14) . . . . ?
C103 C102 C107 C106 -2.7(10) . . . . ?
C103 C102 N11 C101 -144.8(8) . . . . ?
C103 C104 C105 O16 -175.8(9) . . . . ?
C103 C104 C105 C106 0.3(15) . . . . ?
C103 C104 C105 O16A 154(2) . . . . ?
C103 O15 C108 C109 -76(2) . . . . ?
C103 O15 C183 C184 -68(4) . . . . ?
C104 C103 O15 C108 -3.8(16) . . . . ?
C104 C103 O15 C183 -8.0(18) . . . . ?
C104 C105 O16 C114 -18.9(14) . . . . ?
C104 C105 C106 C107 -2.6(12) . . . . ?
C104 C105 C106 N12 179.1(8) . . . . ?
C104 C105 O16A C189 11(4) . . . . ?
C105 C106 C107 C102 3.9(10) . . . . ?
C105 C106 N12 C120 -171.0(10) . . . . ?
C105 C106 N12 C195 169.5(11) . . . . ?
C114 C115 C116 C117 179.7(13) . . . . ?
C114 C115 C118 C119 -67.4(14) . . . . ?
C115 C114 O16 C105 -70.1(12) . . . . ?
C116 C115 C118 C119 52.9(17) . . . . ?
C118 C115 C116 C117 57.7(17) . . . . ?
O16 C105 C106 C107 173.9(7) . . . . ?
O16 C105 C106 N12 -4.4(10) . . . . ?
O16 C114 C115 C116 -177.0(10) . . . . ?
O16 C114 C115 C118 -53.3(12) . . . . ?
C106 C105 O16 C114 164.9(8) . . . . ?
C106 C105 O16A C189 164(3) . . . . ?
C106 N12 C120 C121 -179.4(8) . . . . ?
C106 N12 C120 O17 -2.3(16) . . . . ?
C106 N12 C195 C121 167.6(9) . . . . ?
C106 N12 C195 O17A -12.4(9) . . . . ?
C107 C102 C103 C104 0.4(13) . . . . ?
C107 C102 C103 O15 179.5(7) . . . . ?
C107 C102 N11 C101 34.0(11) . . . . ?
C107 C106 N12 C120 10.7(12) . . . . ?
C107 C106 N12 C195 -8.8(14) . . . . ?
C121 C122 C123 C124 4.0(10) . . . . ?
C121 C122 O18 C127 152.0(6) . . . . ?
C122 C121 C126 C125 4.7(12) . . . . ?
C122 C121 C120 N12 -1.2(17) . . . . ?
C122 C121 C120 O17 -178.3(10) . . . . ?
C122 C121 C195 N12 34.3(17) . . . . ?
C122 C121 C195 O17A -145.7(17) . . . . ?
C122 C123 C124 C125 -1.7(10) . . . . ?
C123 C122 O18 C127 -28.5(9) . . . . ?
C123 C124 C125 C126 0.9(11) . . . . ?
C123 C124 C125 N13 -176.5(7) . . . . ?
C124 C125 C126 C121 -2.3(12) . . . . ?
C124 C125 N13 N14 9.0(11) . . . . ?
C125 N13 N14 C133 178.1(6) . . . . ?
C126 C121 C122 C123 -5.4(11) . . . . ?
C126 C121 C122 O18 174.1(6) . . . . ?
C126 C121 C120 N12 -175.7(9) . . . . ?
C126 C121 C120 O17 7.1(15) . . . . ?
C126 C121 C195 N12 -156.3(12) . . . . ?
C126 C121 C195 O17A 23.6(12) . . . . ?
C126 C125 N13 N14 -168.5(7) . . . . ?
C127 C128 C129 C130 167.2(7) . . . . ?
C127 C128 C131 C132 -72.2(9) . . . . ?
C128 C127 O18 C122 -68.9(8) . . . . ?
C129 C128 C131 C132 167.6(8) . . . . ?
C131 C128 C129 C130 -71.9(10) . . . . ?
C133 C134 C135 C136 1.1(11) . . . . ?
C134 C133 C138 C137 -2.3(10) . . . . ?
C134 C133 N14 N13 10.7(10) . . . . ?
C134 C135 C136 C137 -2.5(10) . . . . ?
C134 C135 C136 O19 178.6(6) . . . . ?
C135 C136 C137 C138 1.5(10) . . . . ?
C135 C136 C137 C145 179.7(6) . . . . ?
C135 C136 O19 C139 -3.8(9) . . . . ?
C136 C137 C138 C133 0.9(10) . . . . ?
C136 C137 C145 N15 -22.7(10) . . . . ?
C136 C137 C145 O20 158.6(7) . . . . ?
C137 C136 O19 C139 177.3(6) . . . . ?
C137 C145 N15 C146 -178.2(6) . . . . ?
C138 C133 C134 C135 1.3(11) . . . . ?
C138 C133 N14 N13 -169.5(6) . . . . ?
C138 C137 C145 N15 155.6(6) . . . . ?
C138 C137 C145 O20 -23.1(9) . . . . ?
C139 C140 C141 C142 -74.3(12) . . . . ?
C139 C140 C143 C144 162.0(8) . . . . ?
C140 C139 O19 C136 175.4(6) . . . . ?
C141 C140 C143 C144 -73.0(10) . . . . ?
C143 C140 C141 C142 160.5(10) . . . . ?
C145 C137 C138 C133 -177.5(6) . . . . ?
C146 C147 C148 C149 0.3(10) . . . . ?
C146 C147 O21 C152 -141.3(6) . . . . ?
C147 C146 C151 C150 1.4(9) . . . . ?
C147 C146 N15 C145 -160.3(6) . . . . ?
C147 C148 C149 C150 4.4(10) . . . . ?
C147 C148 C149 O22 -178.5(6) . . . . ?
C148 C147 O21 C152 38.1(9) . . . . ?
C148 C149 C150 C151 -6.1(10) . . . . ?
C148 C149 C150 N16 178.6(6) . . . . ?
C148 C149 O22 C158 -5.3(9) . . . . ?
C149 C150 C151 C146 3.1(9) . . . . ?
C149 C150 N16 C164 -135.3(7) . . . . ?
C150 C149 O22 C158 172.0(6) . . . . ?
C151 C146 C147 C148 -3.2(10) . . . . ?
C151 C146 C147 O21 176.3(6) . . . . ?
C151 C146 N15 C145 21.0(10) . . . . ?
C151 C150 N16 C164 49.6(10) . . . . ?
C152 C153 C156 C157 64.1(12) . . . . ?
C152 C153 C154 C155 176.3(6) . . . . ?
C152 C153 C196 C197 -137.6(12) . . . . ?
C153 C152 O21 C147 59.7(8) . . . . ?
C156 C153 C154 C155 -39.6(10) . . . . ?
C154 C153 C156 C157 -75.3(12) . . . . ?
C154 C153 C196 C197 109.2(13) . . . . ?
C158 C159 C160 C161 57.4(13) . . . . ?
C158 C159 C162 C163 -170.3(9) . . . . ?
C159 C158 O22 C149 -174.8(6) . . . . ?
C160 C159 C162 C163 68.2(12) . . . . ?
C162 C159 C160 C161 179.0(11) . . . . ?
C164 C165 C166 C167 -177.5(7) . . . . ?
C164 C165 C166 O24 3.2(10) . . . . ?
C164 C165 C170 C169 174.6(6) . . . . ?
C165 C164 N16 C150 179.5(6) . . . . ?
C165 C166 C167 C168 3.7(12) . . . . ?
C165 C166 O24 C171 -170.2(7) . . . . ?
C166 C165 C170 C169 -2.1(10) . . . . ?
C166 C167 C168 C169 -3.2(12) . . . . ?
C167 C166 O24 C171 10.5(12) . . . . ?
C167 C168 C169 C170 0.0(11) . . . . ?
C167 C168 C169 N1 -178.8(7) . . . . ?
C168 C169 C170 C165 2.7(10) . . . . ?
C168 C169 N1 N2 -17.7(10) . . . . ?
C169 N1 N2 C1 -179.1(7) . . . . ?
C170 C165 C166 C167 -1.0(10) . . . . ?
C170 C165 C166 O24 179.6(6) . . . . ?
C170 C169 N1 N2 163.4(7) . . . . ?
C171 C172 C173 C174 -174.8(10) . . . . ?
C171 C172 C175 C176 -70.6(12) . . . . ?
C171 C202 C203 C204 -148(3) . . . . ?
C171 C202 C205 C206 -139(3) . . . . ?
C172 C171 O24 C166 158.8(8) . . . . ?
C173 C172 C175 C176 55.0(12) . . . . ?
C175 C172 C173 C174 60.1(13) . . . . ?
N1 C169 C170 C165 -178.5(6) . . . . ?
N2 C1 C2 C3 -179.5(9) . . . . ?
N2 C1 C6 C5 179.3(8) . . . . ?
N5 C37 C38 C33 -178.0(9) . . . . ?
N6 C45 C46 C47 -176.5(7) . . . . ?
N6 C45 C50 C49 174.9(6) . . . . ?
N7 C58 C59 C60 176.8(6) . . . . ?
N7 C58 C59 O9 -0.6(9) . . . . ?
N7 C58 C63 C62 -180.0(6) . . . . ?
N8 C62 C63 C58 178.9(6) . . . . ?
N8 C76 C77 C78 3.3(10) . . . . ?
N8 C76 C77 C82 -177.4(6) . . . . ?
N9 C81 C82 C77 -177.6(6) . . . . ?
N10 C89 C90 C91 179.5(8) . . . . ?
N10 C89 C94 C93 -176.7(8) . . . . ?
N11 C102 C103 C104 179.2(8) . . . . ?
N11 C102 C103 O15 -1.7(11) . . . . ?
N11 C102 C107 C106 178.4(6) . . . . ?
N12 C106 C107 C102 -178.0(6) . . . . ?
N13 C125 C126 C121 175.4(7) . . . . ?
N14 C133 C134 C135 -178.9(6) . . . . ?
N14 C133 C138 C137 177.8(6) . . . . ?
N15 C146 C147 C148 178.0(6) . . . . ?
N15 C146 C147 O21 -2.5(9) . . . . ?
N15 C146 C151 C150 -179.9(6) . . . . ?
N16 C150 C151 C146 178.2(6) . . . . ?
N16 C164 C165 C166 1.2(10) . . . . ?
N16 C164 C165 C170 -175.2(6) . . . . ?
O6 C34 C35 C36 -177.1(7) . . . . ?
O6 C39 C40 C41 174.8(6) . . . . ?
O6 C39 C40 C43 -59.9(8) . . . . ?
O7 C48 C49 C50 179.0(6) . . . . ?
O7 C48 C49 C57 -0.2(10) . . . . ?
O7 C51 C52 C53 -75.3(7) . . . . ?
O7 C51 C52 C55 163.7(6) . . . . ?
O8 C57 N7 C58 -7.3(12) . . . . ?
O9 C59 C60 C61 -177.7(6) . . . . ?
O9 C64 C65 C68 58.7(8) . . . . ?
O9 C64 C65 C66 170.3(6) . . . . ?
O9 C64 C65 C68A 29.4(11) . . . . ?
O10 C61 C62 C63 176.1(6) . . . . ?
O10 C61 C62 N8 -2.0(9) . . . . ?
O10 C70 C71 C72 47.1(15) . . . . ?
O10 C70 C71 C74 -170.9(14) . . . . ?
O10 C70 C71 C72A 60.5(11) . . . . ?
O10 C70 C71 C74A 177.5(10) . . . . ?
O11 C76 C77 C78 -177.5(7) . . . . ?
O11 C76 C77 C82 1.8(10) . . . . ?
O11 C76 N8 C62 0.7(11) . . . . ?
O12 C78 C79 C80 179.1(8) . . . . ?
O12 C83 C84 C85 -159.5(11) . . . . ?
O12 C83 C84 C87 72.2(13) . . . . ?
O12 C83 C84A C85A 169.6(16) . . . . ?
O12 C83 C84A C87A 43(2) . . . . ?
O14 C101 N11 C102 -2.1(15) . . . . ?
O15 C103 C104 C105 -178.1(9) . . . . ?
O15 C108 C109 C110 -47(3) . . . . ?
O15 C108 C109 C112 170.0(19) . . . . ?
O15 C183 C184 C185 -31(5) . . . . ?
O15 C183 C184 C187 -173(4) . . . . ?
C108 C109 C110 C111 -78(2) . . . . ?
C108 C109 C112 C113 -80(3) . . . . ?
C110 C109 C112 C113 144(3) . . . . ?
C112 C109 C110 C111 56(3) . . . . ?
O18 C122 C123 C124 -175.5(6) . . . . ?
O18 C127 C128 C129 -62.8(7) . . . . ?
O18 C127 C128 C131 175.3(6) . . . . ?
O19 C136 C137 C138 -179.5(6) . . . . ?
O19 C136 C137 C145 -1.4(10) . . . . ?
O19 C139 C140 C141 163.2(7) . . . . ?
O19 C139 C140 C143 -71.2(8) . . . . ?
O20 C145 N15 C146 0.4(11) . . . . ?
O21 C147 C148 C149 -179.1(6) . . . . ?
O21 C152 C153 C156 26.5(10) . . . . ?
O21 C152 C153 C154 169.2(6) . . . . ?
O21 C152 C153 C196 59.1(8) . . . . ?
O22 C149 C150 C151 176.6(6) . . . . ?
O22 C149 C150 N16 1.3(9) . . . . ?
O22 C158 C159 C160 177.3(8) . . . . ?
O22 C158 C159 C162 55.2(9) . . . . ?
O23 C164 C165 C166 -178.6(6) . . . . ?
O23 C164 C165 C170 5.0(9) . . . . ?
O23 C164 N16 C150 -0.7(10) . . . . ?
O24 C166 C167 C168 -177.0(8) . . . . ?
O24 C171 C172 C173 70.3(11) . . . . ?
O24 C171 C172 C175 -163.0(8) . . . . ?
O24 C171 C202 C203 41(2) . . . . ?
O24 C171 C202 C205 169.6(18) . . . . ?
C120 C121 C122 C123 -179.6(9) . . . . ?
C120 C121 C122 O18 -0.1(13) . . . . ?
C120 C121 C126 C125 179.7(9) . . . . ?
C195 C121 C122 C123 163.7(10) . . . . ?
C195 C121 C122 O18 -16.8(12) . . . . ?
C195 C121 C126 C125 -165.1(10) . . . . ?
C202 C171 O24 C166 178.1(15) . . . . ?
C203 C202 C205 C206 -11(4) . . . . ?
C205 C202 C203 C204 85(3) . . . . ?
C7A C8A C9A C10A 73(3) . . . . ?
C7A C8A C11A C12A -85(3) . . . . ?
C8A C7A O1A C4 -171.4(18) . . . . ?
C9A C8A C11A C12A 40(3) . . . . ?
C11A C8A C9A C10A -50(3) . . . . ?
O1A C4 C5 C6 155.8(13) . . . . ?
O1A C4 C5 C13 -18.2(17) . . . . ?
O1A C7A C8A C9A 46(3) . . . . ?
O1A C7A C8A C11A 167.5(19) . . . . ?
C14A C15A C16A C17A 0(4) . . . . ?
C14A C15A O3A C20A -178.3(19) . . . . ?
C15A C14A N3A C13 -164(2) . . . . ?
C15A C16A C17A C18 6(3) . . . . ?
C15A C16A C17A O4A -173(2) . . . . ?
C16A C15A O3A C20A -2(3) . . . . ?
C16A C17A O4A C26A -22(3) . . . . ?
C17A C18 C19 C14A 2.6(19) . . . . ?
C17A C18 N4 C32A 171.0(14) . . . . ?
C20A C21A C22A C23A 151(3) . . . . ?
C20A C21A C24A C25A -5(3) . . . . ?
C21A C20A O3A C15A -85.0(19) . . . . ?
C22A C21A C24A C25A -142(3) . . . . ?
C24A C21A C22A C23A -73(3) . . . . ?
C26A C27A C28A C29A -65(2) . . . . ?
C26A C27A C30A C31A -176(2) . . . . ?
C27A C26A O4A C17A -72(2) . . . . ?
C28A C27A C30A C31A 59(2) . . . . ?
C30A C27A C28A C29A 57(2) . . . . ?
N3A C14A C15A C16A -179(2) . . . . ?
N3A C14A C15A O3A -4(3) . . . . ?
O2A C13 N3A C14A 6(3) . . . . ?
O3A C15A C16A C17A -176(2) . . . . ?
O3A C20A C21A C22A 67(2) . . . . ?
O3A C20A C21A C24A -69(2) . . . . ?
O4A C26A C27A C28A -56.6(18) . . . . ?
O4A C26A C27A C30A 179.3(15) . . . . ?
C32A C33 C34 C35 166.4(9) . . . . ?
C32A C33 C34 O6 -18.2(13) . . . . ?
C32A C33 C38 C37 -169.2(10) . . . . ?
C68A C65 C66 C67 -41.6(11) . . . . ?
C72A C71 C74A C75A 178.1(16) . . . . ?
C74A C71 C72A C73A 174.5(17) . . . . ?
C84A C83 O12 C78 -178.4(14) . . . . ?
C85A C84A C87A C88A 85(3) . . . . ?
C87A C84A C85A C86A -156(2) . . . . ?
C95A C96A C97A C98A -8(5) . . . . ?
C95A C96A C99A C182 -61(3) . . . . ?
C96A C95A O13A C92 146(2) . . . . ?
C97A C96A C99A C182 63(3) . . . . ?
C99A C96A C97A C98A -137(4) . . . . ?
O13A C92 C93 C94 -151.1(15) . . . . ?
O13A C92 C93 C101 24.6(19) . . . . ?
O13A C95A C96A C97A 150(3) . . . . ?
O13A C95A C96A C99A -83(3) . . . . ?
C183 C184 C185 C186 -64(4) . . . . ?
C183 C184 C187 C188 -50(5) . . . . ?
C185 C184 C187 C188 176(4) . . . . ?
C187 C184 C185 C186 69(4) . . . . ?
C189 C190 C191 C192 -177(6) . . . . ?
C189 C190 C193 C194 -50(5) . . . . ?
C190 C189 O16A C105 -125(4) . . . . ?
C191 C190 C193 C194 72(6) . . . . ?
C193 C190 C191 C192 60(7) . . . . ?
O16A C105 C106 C107 -154(2) . . . . ?
O16A C105 C106 N12 28(2) . . . . ?
O16A C189 C190 C191 -150(4) . . . . ?
O16A C189 C190 C193 -25(4) . . . . ?
C196 C153 C154 C155 -75.9(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.712
_oxdiff_exptl_absorpt_empirical_full_min 0.580
