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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_ljh201020
_database_code_depnum_ccdc_archive 'CCDC 2056800'
loop_
_audit_author_name
_audit_author_address
'Bin Hua'
;Zhejiang University
China
;
_audit_update_record             
;
2021-01-18 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_audit_creation_date             2020-10-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C51 H72 N6 O6), C4 H9 Cl'
_chemical_formula_sum            'C55 H81 Cl N6 O6'
_chemical_formula_weight         957.70
_chemical_absolute_configuration unk
_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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.8761(2)
_cell_length_b                   49.9783(10)
_cell_length_c                   12.5730(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.0610(10)
_cell_angle_gamma                90
_cell_volume                     5710.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9794
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      68.140
_cell_measurement_theta_min      3.538
_shelx_estimated_absorpt_T_max   0.908
_shelx_estimated_absorpt_T_min   0.891
_exptl_absorpt_coefficient_mu    0.988
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0698 before and 0.0530 after correction. The Ratio of minimum to maximum transmission is 0.8391. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       60
_diffrn_reflns_limit_k_min       -59
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            44398
_diffrn_reflns_point_group_measured_fraction_full 0.891
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.306
_diffrn_reflns_theta_min         3.537
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.782
_reflns_Friedel_fraction_full    0.794
_reflns_Friedel_fraction_max     0.789
_reflns_number_gt                17019
_reflns_number_total             18565
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 
;
 Flack x determined using 6710 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.083(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1643
_refine_ls_number_reflns         18565
_refine_ls_number_restraints     1698
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0814
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1466P)²+3.2018P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2179
_refine_ls_wR_factor_ref         0.2251
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C112-C111 = C111-C113
 1.54 with sigma of 0.02
 C111-C113 = C113-C114
 1.54 with sigma of 0.02
 C90-C95 = C95-C105
 1.54 with sigma of 0.02
 C95-C105 = C105-C1
 1.54 with sigma of 0.02
 C67-C117 = C117-C116
 1.39 with sigma of 0.02
 C117-C116 = C116-C70
 1.39 with sigma of 0.02
 C116-C70 = C70-C119
 1.39 with sigma of 0.02
 C70-C119 = C119-C118
 1.39 with sigma of 0.02
 C119-C118 = C118-C67
 1.39 with sigma of 0.02
 C118-C67 = C67-C117
 1.39 with sigma of 0.02
 C121-C122 = C122-C9
 1.39 with sigma of 0.02
 C122-C9 = C9-C123
 1.39 with sigma of 0.02
 C9-C123 = C123-C124
 1.39 with sigma of 0.02
 C123-C124 = C124-C6
 1.39 with sigma of 0.02
 C124-C6 = C6-C121
 1.39 with sigma of 0.02
 C128-C127 = C127-C132
 1.54 with sigma of 0.02
 C127-C132 = C132-C131
 1.54 with sigma of 0.02
 C132-C131 = C131-C130
 1.54 with sigma of 0.02
 C131-C130 = C130-C129
 1.54 with sigma of 0.02
 C130-C129 = C129-C128
 1.54 with sigma of 0.02
 C129-C128 = C128-C127
 1.54 with sigma of 0.02
 C92-C107 = C107-C108
 1.54 with sigma of 0.02
 C107-C108 = C108-C109
 1.54 with sigma of 0.02
 C108-C109 = C109-C106
 1.54 with sigma of 0.02
 C109-C106 = C106-C63
 1.54 with sigma of 0.02
 C106-C63 = C63-C92
 1.54 with sigma of 0.02
 C63-C92 = C92-C107
 1.54 with sigma of 0.02
 C82-C135 = C135-C136
 1.39 with sigma of 0.02
 C135-C136 = C136-C85
 1.39 with sigma of 0.02
 C136-C85 = C85-C133
 1.39 with sigma of 0.02
 C85-C133 = C133-C134
 1.39 with sigma of 0.02
 C133-C134 = C134-C82
 1.39 with sigma of 0.02
 C134-C82 = C82-C135
 1.39 with sigma of 0.02
 C141-C47 = C47-C142
 1.39 with sigma of 0.02
 C47-C142 = C142-C140
 1.39 with sigma of 0.02
 C142-C140 = C140-C50
 1.39 with sigma of 0.02
 C140-C50 = C50-C139
 1.39 with sigma of 0.02
 C50-C139 = C139-C141
 1.39 with sigma of 0.02
 C139-C141 = C141-C47
 1.39 with sigma of 0.02
 C75-C94 = C94-C98
 1.54 with sigma of 0.02
 Cl4-C145
 1.79 with sigma of 0.01
 C147-C145
 1.54 with sigma of 0.02
 Cl3-C113
 1.79 with sigma of 0.01
 C146-C145 = C145-C147
 1.54 with sigma of 0.02
 C146-C145
 1.54 with sigma of 0.02
 C94-C98 = C98-C41
 1.54 with sigma of 0.02
 C41-C98 = C98-C94
 1.54 with sigma of 0.02
 C41-C98
 1.54 with sigma of 0.02
 C94-C98
 1.54 with sigma of 0.02
 C145-C147 = C147-C148
 1.54 with sigma of 0.02
 C112-C113
 2.515 with sigma of 0.04
 C111-C114
 2.515 with sigma of 0.04
 C90-C105
 2.515 with sigma of 0.04
 C95-C1
 2.515 with sigma of 0.04
 C67-C116
 2.408 with sigma of 0.04
 C117-C70
 2.408 with sigma of 0.04
 C116-C119
 2.408 with sigma of 0.04
 C70-C118
 2.408 with sigma of 0.04
 C119-C67
 2.408 with sigma of 0.04
 C118-C117
 2.408 with sigma of 0.04
 C121-C9
 2.408 with sigma of 0.04
 C122-C123
 2.408 with sigma of 0.04
 C9-C124
 2.408 with sigma of 0.04
 C123-C6
 2.408 with sigma of 0.04
 C124-C121
 2.408 with sigma of 0.04
 C128-C132
 2.515 with sigma of 0.04
 C127-C131
 2.515 with sigma of 0.04
 C132-C130
 2.515 with sigma of 0.04
 C131-C129
 2.515 with sigma of 0.04
 C130-C128
 2.515 with sigma of 0.04
 C129-C127
 2.515 with sigma of 0.04
 C92-C108
 2.515 with sigma of 0.04
 C107-C109
 2.515 with sigma of 0.04
 C108-C106
 2.515 with sigma of 0.04
 C109-C63
 2.515 with sigma of 0.04
 C106-C92
 2.515 with sigma of 0.04
 C63-C107
 2.515 with sigma of 0.04
 C82-C136
 2.408 with sigma of 0.04
 C135-C85
 2.408 with sigma of 0.04
 C136-C133
 2.408 with sigma of 0.04
 C85-C134
 2.408 with sigma of 0.04
 C133-C82
 2.408 with sigma of 0.04
 C134-C135
 2.408 with sigma of 0.04
 C141-C142
 2.408 with sigma of 0.04
 C47-C140
 2.408 with sigma of 0.04
 C142-C50
 2.408 with sigma of 0.04
 C140-C139
 2.408 with sigma of 0.04
 C50-C141
 2.408 with sigma of 0.04
 C139-C47
 2.408 with sigma of 0.04
 C75-C98
 2.515 with sigma of 0.04
 C147-Cl4
 2.723 with sigma of 0.04
 C146-C147
 2.515 with sigma of 0.04
 C146-Cl4
 2.723 with sigma of 0.04
 C94-C41
 2.515 with sigma of 0.04
 C41-C94
 2.515 with sigma of 0.04
 C41-Cl2
 2.723 with sigma of 0.04
 C94-Cl2
 2.723 with sigma of 0.04
 C145-C148
 2.515 with sigma of 0.04
 O8-C100 \\sim O13-C115
 with sigma of 0.02
 O8-C65 \\sim O13-C116
 with sigma of 0.02
 O14-C118 \\sim O11-C68
 with sigma of 0.02
 O14-C120 \\sim O11-C103
 with sigma of 0.02
 C118-C120 \\sim C68-C103
 with sigma of 0.02
 C116-C115 \\sim C65-C100
 with sigma of 0.02
 O16-C122 \\sim O5-C8
 with sigma of 0.02
 O16-C126 \\sim O5-C104
 with sigma of 0.02
 O15-C124 \\sim O9-C11
 with sigma of 0.02
 O15-C125 \\sim O9-C97
 with sigma of 0.02
 C97-C11 \\sim C125-C124
 with sigma of 0.02
 C8-C104 \\sim C122-C126
 with sigma of 0.02
 C128-C43 \\sim C63-C43
 with sigma of 0.02
 N12-C128 \\sim N12-C63
 with sigma of 0.02
 N8-C92 \\sim N8-C127
 with sigma of 0.02
 O6-C81 \\sim O17-C134
 with sigma of 0.02
 O17-C138 \\sim O6-C110
 with sigma of 0.02
 O18-C136 \\sim O12-C84
 with sigma of 0.02
 O18-C137 \\sim O12-C99
 with sigma of 0.02
 C84-C99 \\sim C136-C137
 with sigma of 0.02
 C81-C110 \\sim C134-C138
 with sigma of 0.02
 O10-C48 \\sim O20-C142
 with sigma of 0.02
 O10-C102 \\sim O20-C144
 with sigma of 0.02
 O7-C51 \\sim O19-C139
 with sigma of 0.02
 O19-C143 \\sim O7-C101
 with sigma of 0.02
 C51-C101 \\sim C139-C143
 with sigma of 0.02
 C142-C144 \\sim C48-C102
 with sigma of 0.02
 Cl4-C147 \\sim Cl4-C146
 with sigma of 0.02
 Cl2-C75 \\sim Cl4-C148
 with sigma of 0.02
3. Restrained planarity
 C117, C67, C118, C119, C70, C116, O13, O14
 with sigma of 0.1
 C6, C124, C123, C9, C122, C121, O16, O15
 with sigma of 0.1
 C134, C82, C135, C136, O18, C85, C133, O17
 with sigma of 0.1
 C141, C47, C142, C140, C50, C139, O19, O20
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C63 \\sim C92 \\sim C106 \\sim C107 \\sim C108 \\sim C109 \\sim C127 \\sim C128
\\sim C129 \\sim C130 \\sim C131 \\sim C132: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
O17 \\sim O6 \\sim C138 \\sim C110 \\sim C137 \\sim C99 \\sim O12 \\sim O18:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C143 \\sim C101 \\sim O19 \\sim O7 \\sim O10 \\sim O20 \\sim C144 \\sim C102:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C111 \\sim C112 \\sim C113 \\sim C114 \\sim Cl3 \\sim C90 \\sim Cl1 \\sim C105
\\sim C1 \\sim C95: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.2
O6 \\sim O12 \\sim C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim
C99 \\sim C110 \\sim O17 \\sim O18 \\sim C133 \\sim C134 \\sim C135 \\sim C136
\\sim C137 \\sim C138: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C120 \\sim O14 \\sim O11 \\sim C103 \\sim C115 \\sim C100 \\sim O13 \\sim O8:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C146 \\sim C145 \\sim C147 \\sim C148 \\sim Cl4: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
Cl2 \\sim C41 \\sim C98 \\sim C94 \\sim C75 \\sim C145 \\sim Cl4 \\sim C146
\\sim C147 \\sim C148: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.2
Uanis(C145) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 C95, Cl1, C105, C1, C90
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C111, C113, Cl3, C114, C112
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C100, O8, C65, C66, C67, C68, C69, C70, O11, C103
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C115, O13, C116, C117, C67, C118, C119, C70, O14, C120
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C125, O15, C124, C6, C121, C122, C9, C123, O16, C126
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C97, O9, C11, C10, C9, C6, C7, C8, O5, C104
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N12, C63, C106, C109, C108, C107, C92, N8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N8, C127, C132, C131, C130, C129, C128, N12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C138, O17, C134, C82, C135, C136, O18, C137, C85, C133
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C110, O6, C81, C82, C83, C84, C85, C86, O12, C99
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C144, O20, C142, C47, C141, C139, C143, O19, C50, C140
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C101, O7, C51, C46, C47, C48, C49, C50, O10, C102
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C41, C98, Cl2, C94, C75
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C145, Cl4, C146, C147, C148
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Sof(C111)=Sof(H11G)=Sof(H11H)=Sof(C112)=Sof(H11I)=Sof(H11J)=Sof(H11K)=
 Sof(C113)=Sof(H113)=Sof(C114)=Sof(H11L)=Sof(H11M)=Sof(H11N)=Sof(Cl3)=1-FVAR(1)
 Sof(Cl1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C90)=Sof(H90A)=Sof(H90B)=
 Sof(H90C)=Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(C105)=Sof(H105)=FVAR(1)
 Sof(O13)=Sof(C115)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C116)=Sof(C117)=
 Sof(H117)=Sof(C118)=Sof(C119)=Sof(H119)=Sof(O14)=Sof(C120)=Sof(H12A)=Sof(H12B)=
 Sof(H12C)=1-FVAR(2)
 Sof(O8)=Sof(O11)=Sof(C65)=Sof(C66)=Sof(H66)=Sof(C68)=Sof(C69)=Sof(H69)=
 Sof(C100)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C103)=Sof(H10D)=Sof(H10E)=
 Sof(H10F)=FVAR(2)
 Sof(C121)=Sof(H121)=Sof(C122)=Sof(C123)=Sof(H123)=Sof(C124)=Sof(O15)=
 Sof(C125)=Sof(H12H)=Sof(H12I)=Sof(H12J)=Sof(O16)=Sof(C126)=Sof(H12K)=Sof(H12L)=
 Sof(H12M)=1-FVAR(3)
 Sof(C7)=Sof(H7)=Sof(C8)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(O5)=Sof(O9)=Sof(C97)=
 Sof(H97A)=Sof(H97B)=Sof(H97C)=Sof(C104)=Sof(H10U)=Sof(H10V)=Sof(H10W)=FVAR(3)
 Sof(C127)=Sof(H127)=Sof(C128)=Sof(H128)=Sof(C129)=Sof(H12D)=Sof(H12E)=
 Sof(C130)=Sof(H13A)=Sof(H13B)=Sof(C131)=Sof(H13C)=Sof(H13D)=Sof(C132)=
 Sof(H13E)=Sof(H13F)=1-FVAR(4)
 Sof(C63)=Sof(H63)=Sof(C92)=Sof(H92)=Sof(C106)=Sof(H10G)=Sof(H10H)=Sof(C107)=
 Sof(H10I)=Sof(H10J)=Sof(C108)=Sof(H10K)=Sof(H10L)=Sof(C109)=Sof(H10M)=
 Sof(H10N)=FVAR(4)
 Sof(O17)=Sof(O18)=Sof(C133)=Sof(H133)=Sof(C134)=Sof(C135)=Sof(H135)=Sof(C136)=
 Sof(C137)=Sof(H13G)=Sof(H13H)=Sof(H13I)=Sof(C138)=Sof(H13J)=Sof(H13K)=
 Sof(H13L)=1-FVAR(5)
 Sof(O6)=Sof(O12)=Sof(C81)=Sof(C83)=Sof(H83)=Sof(C84)=Sof(C86)=Sof(H86)=
 Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(H99C)=Sof(C110)=Sof(H11A)=Sof(H11B)=Sof(H11C)=
 FVAR(5)
 Sof(O19)=Sof(O20)=Sof(C139)=Sof(C140)=Sof(H140)=Sof(C141)=Sof(H141)=Sof(C142)=
 Sof(C143)=Sof(H14C)=Sof(H14D)=Sof(H14E)=Sof(C144)=Sof(H14F)=Sof(H14G)=
 Sof(H14H)=1-FVAR(6)
 Sof(O7)=Sof(O10)=Sof(C46)=Sof(H46)=Sof(C48)=Sof(C49)=Sof(H49)=Sof(C51)=
 Sof(C101)=Sof(H10O)=Sof(H10P)=Sof(H10Q)=Sof(C102)=Sof(H10R)=Sof(H10S)=
 Sof(H10T)=FVAR(6)
 Sof(Cl4)=Sof(C145)=Sof(H145)=Sof(C146)=Sof(H14I)=Sof(H14J)=Sof(H14K)=
 Sof(C147)=Sof(H14L)=Sof(H14M)=Sof(C148)=Sof(H14N)=Sof(H14O)=Sof(H14P)=1-FVAR(7)
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=
 Sof(Cl2)=Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(C98)=Sof(H98)=FVAR(7)
7.a Riding coordinates:
 C148(H14N,H14O,H14P)
7.b Ternary CH refined with riding coordinates:
 C16(H16), C18(H18), C19(H19), C27(H27), C28(H28), C30(H30), C31(H31),
 C33(H33), C34(H34), C40(H40), C63(H63), C92(H92), C98(H98), C105(H105),
 C113(H113), C127(H127), C128(H128), C145(H145)
7.c Secondary CH2 refined with riding coordinates:
 C12(H12F,H12G), C14(H14A,H14B), C20(H20A,H20B), C23(H23A,H23B), C24(H24A,
 H24B), C26(H26A,H26B), C29(H29A,H29B), C32(H32A,H32B), C35(H35A,H35B),
 C36(H36A,H36B), C38(H38A,H38B), C39(H39A,H39B), C43(H43A,H43B), C44(H44A,H44B),
  C45(H45A,H45B), C52(H52A,H52B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,
 H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B),
 C61(H61A,H61B), C62(H62A,H62B), C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B),
  C77(H77A,H77B), C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B), C87(H87A,
 H87B), C88(H88A,H88B), C89(H89A,H89B), C91(H91A,H91B), C93(H93A,H93B),
 C94(H94A,H94B), C95(H95A,H95B), C96(H96A,H96B), C106(H10G,H10H), C107(H10I,
 H10J), C108(H10K,H10L), C109(H10M,H10N), C111(H11G,H11H), C129(H12D,H12E),
 C130(H13A,H13B), C131(H13C,H13D), C132(H13E,H13F), C147(H14L,H14M)
7.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C10(H10), C15(H15), C21(H21), C22(H22), C25(H25), C46(H46), C49(H49),
 C66(H66), C69(H69), C83(H83), C86(H86), C117(H117), C119(H119), C121(H121),
 C123(H123), C133(H133), C135(H135), C140(H140), C141(H141)
7.e Fitted hexagon refined as free rotating group:
 C6(C7,C8,C9,C10,C11), C46(C47,C48,C49,C50,C51), C65(C66,C67,C68,C69,C70),
 C81(C82,C83,C84,C85,C86)
7.f Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C37(H37A,H37B,H37C), C41(H41A,H41B,H41C), C53(H53A,H53B,
 H53C), C64(H64A,H64B,H64C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C90(H90A,
 H90B,H90C), C97(H97A,H97B,H97C), C99(H99A,H99B,H99C), C100(H10A,H10B,H10C),
 C101(H10O,H10P,H10Q), C102(H10R,H10S,H10T), C103(H10D,H10E,H10F), C104(H10U,
 H10V,H10W), C110(H11A,H11B,H11C), C112(H11I,H11J,H11K), C114(H11L,H11M,H11N),
 C115(H11D,H11E,H11F), C120(H12A,H12B,H12C), C125(H12H,H12I,H12J), C126(H12K,
 H12L,H12M), C137(H13G,H13H,H13I), C138(H13J,H13K,H13L), C143(H14C,H14D,H14E),
 C144(H14F,H14G,H14H), C146(H14I,H14J,H14K)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.2285(4) 0.28460(8) 0.3102(3) 0.0471(8) Uani 1 1 d . . . . .
O2 O 0.3384(5) 0.71758(8) 0.2407(3) 0.0537(9) Uani 1 1 d . . . . .
O3 O 0.8201(4) 0.29955(8) 0.4112(3) 0.0454(8) Uani 1 1 d . . . . .
Cl1 Cl 0.2314(11) 0.36511(19) 0.4684(7) 0.129(3) Uani 0.575(11) 1 d . U P A 1
N1 N 0.3589(4) 0.30087(8) 0.0424(3) 0.0376(8) Uani 1 1 d . . . . .
N2 N 0.2514(5) 0.69942(9) 0.6229(4) 0.0430(9) Uani 1 1 d . . . . .
N3 N 0.6794(5) 0.30565(8) 0.6813(3) 0.0381(8) Uani 1 1 d . . . . .
N4 N 0.2947(5) 0.65900(9) 0.7269(4) 0.0444(9) Uani 1 1 d . . . . .
N5 N 0.5918(5) 0.47502(8) 0.4376(4) 0.0406(9) Uani 1 1 d . . . . .
N6 N 0.4831(5) 0.47088(8) 0.2348(4) 0.0416(9) Uani 1 1 d . . . . .
N7 N 0.7209(5) 0.34830(8) 0.7687(3) 0.0399(9) Uani 1 1 d . . . . .
O4 O -0.1317(7) 0.69723(12) 0.3634(4) 0.0766(14) Uani 1 1 d . . . . .
C1 C 0.1647(8) 0.35296(15) 0.2636(7) 0.0218(15) Uani 0.575(11) 1 d D U P A 1
H1A H 0.196952 0.336577 0.237553 0.033 Uiso 0.575(11) 1 calc GR . P A 1
H1B H 0.144798 0.366858 0.204429 0.033 Uiso 0.575(11) 1 calc GR . P A 1
H1C H 0.074913 0.349293 0.276599 0.033 Uiso 0.575(11) 1 calc GR . P A 1
N8 N 0.1336(6) 0.52568(8) 0.4468(4) 0.0494(10) Uani 1 1 d D U . . .
N9 N 0.3034(5) 0.34093(8) -0.0654(3) 0.0406(9) Uani 1 1 d . . . . .
C2 C 0.6288(5) 0.29295(9) 0.4809(4) 0.0362(9) Uani 1 1 d . . . . .
C3 C 0.6717(5) 0.29605(9) 0.3885(4) 0.0371(9) Uani 1 1 d . . . . .
C4 C 0.4220(5) 0.29102(9) 0.2506(4) 0.0375(9) Uani 1 1 d . . . . .
C5 C 0.3767(5) 0.28817(9) 0.3420(4) 0.0376(9) Uani 1 1 d . . . . .
C6 C 0.3594(5) 0.43553(8) 0.0934(4) 0.0453(9) Uani 1 1 d D U . . .
C7 C 0.4970(4) 0.42497(17) 0.1119(10) 0.036(3) Uani 0.517(19) 1 d G U P B 1
H7 H 0.583563 0.433895 0.161695 0.044 Uiso 0.517(19) 1 calc R . P B 1
C8 C 0.5080(4) 0.40134(17) 0.0575(10) 0.043(3) Uani 0.517(19) 1 d DG U P B 1
C9 C 0.3814(6) 0.38827(8) -0.0154(4) 0.0491(10) Uani 1 1 d DG U . B .
C10 C 0.2438(5) 0.39884(17) -0.0339(10) 0.052(4) Uani 0.517(19) 1 d G U P B 1
H10 H 0.157251 0.389913 -0.083743 0.063 Uiso 0.517(19) 1 calc R . P B 1
C11 C 0.2328(4) 0.42247(17) 0.0205(10) 0.057(4) Uani 0.517(19) 1 d DG U P B 1
C12 C 0.6359(6) 0.37185(9) 0.7737(4) 0.0418(11) Uani 1 1 d . . . . .
H12F H 0.664672 0.377180 0.855456 0.050 Uiso 1 1 calc R . . . .
H12G H 0.530114 0.367132 0.742388 0.050 Uiso 1 1 calc R . . . .
C13 C 0.2250(7) 0.71302(10) 0.2755(5) 0.0471(12) Uani 1 1 d . . . . .
N10 N -0.0535(6) 0.68972(9) -0.0115(4) 0.0505(11) Uani 1 1 d . . . . .
C14 C 0.8703(6) 0.28223(10) 0.9966(4) 0.0429(10) Uani 1 1 d . . . . .
H14A H 0.974112 0.282865 1.004714 0.052 Uiso 1 1 calc R . . . .
H14B H 0.859094 0.266575 1.040701 0.052 Uiso 1 1 calc R . . . .
O5 O 0.6446(15) 0.3912(4) 0.0711(15) 0.074(5) Uani 0.517(19) 1 d D U P B 1
C15 C 0.4783(5) 0.28908(9) 0.4545(4) 0.0365(9) Uani 1 1 d . . . . .
H15 H 0.445642 0.287031 0.515761 0.044 Uiso 1 1 calc R . . . .
O6 O -0.3235(10) 0.5976(2) 0.0619(12) 0.072(2) Uani 0.628(16) 1 d D U P C 1
C16 C 0.2564(5) 0.29552(10) -0.0763(4) 0.0365(9) Uani 1 1 d . . . . .
H16 H 0.153437 0.297981 -0.081722 0.044 Uiso 1 1 calc R . . . .
C17 C 0.0889(7) 0.70557(10) 0.1871(5) 0.0473(12) Uani 1 1 d . . . . .
N11 N -0.1124(5) 0.64793(10) -0.1052(4) 0.0570(12) Uani 1 1 d . . . . .
C18 C 0.2940(5) 0.31824(10) -0.1407(4) 0.0367(9) Uani 1 1 d . . . . .
H18 H 0.393405 0.314878 -0.141473 0.044 Uiso 1 1 calc R . . . .
N12 N 0.0358(6) 0.52491(10) 0.2442(5) 0.0612(13) Uani 1 1 d D U . . .
C19 C 0.3706(6) 0.68143(11) 0.8023(4) 0.0443(11) Uani 1 1 d . . . . .
H19 H 0.468896 0.683873 0.798169 0.053 Uiso 1 1 calc R . . . .
C20 C 0.7397(5) 0.29302(10) 0.6049(4) 0.0377(9) Uani 1 1 d . . . . .
H20A H 0.768421 0.274380 0.630464 0.045 Uiso 1 1 calc R . . . .
H20B H 0.829141 0.302781 0.609621 0.045 Uiso 1 1 calc R . . . .
C21 C 0.2358(7) 0.71530(11) 0.3889(5) 0.0498(12) Uani 1 1 d . . . . .
H21 H 0.326988 0.720306 0.448037 0.060 Uiso 1 1 calc R . . . .
O7 O 0.4631(15) 0.4156(3) 0.7386(13) 0.070(3) Uani 0.596(15) 1 d D U P D 1
C22 C -0.0276(8) 0.70028(11) 0.2170(5) 0.0516(13) Uani 1 1 d . . . . .
H22 H -0.119253 0.695261 0.158444 0.062 Uiso 1 1 calc R . . . .
C23 C 0.7707(6) 0.27863(10) 0.8691(4) 0.0408(10) Uani 1 1 d . . . . .
H23A H 0.804101 0.263126 0.836730 0.049 Uiso 1 1 calc R . . . .
H23B H 0.668247 0.275249 0.860820 0.049 Uiso 1 1 calc R . . . .
C24 C 0.3453(7) 0.46229(12) 0.1466(5) 0.0517(13) Uani 1 1 d . . . . .
H24A H 0.310552 0.476027 0.085007 0.062 Uiso 1 1 calc R . . . .
H24B H 0.270803 0.460648 0.180691 0.062 Uiso 1 1 calc R . . . .
C25 C 0.5710(5) 0.29488(10) 0.2760(4) 0.0383(9) Uani 1 1 d . . . . .
H25 H 0.603725 0.296737 0.214693 0.046 Uiso 1 1 calc R . . . .
C26 C 0.3922(8) 0.67930(13) 0.9283(5) 0.0567(14) Uani 1 1 d . . . . .
H26A H 0.459792 0.664360 0.966082 0.068 Uiso 1 1 calc R . . . .
H26B H 0.296895 0.675983 0.934696 0.068 Uiso 1 1 calc R . . . .
C27 C -0.1916(6) 0.66985(11) -0.1826(5) 0.0497(12) Uani 1 1 d . . . . .
H27 H -0.285248 0.673073 -0.171619 0.060 Uiso 1 1 calc R . . . .
C28 C 0.2744(6) 0.70463(11) 0.7432(4) 0.0423(11) Uani 1 1 d . . . . .
H28 H 0.178132 0.702814 0.751493 0.051 Uiso 1 1 calc R . . . .
O8 O -0.0763(12) 0.5841(2) 0.5333(14) 0.077(3) Uani 0.523(12) 1 d D U P E 1
C29 C 0.3894(6) 0.63595(12) 0.7359(5) 0.0493(12) Uani 1 1 d . . . . .
H29A H 0.448308 0.632283 0.818675 0.059 Uiso 1 1 calc R . . . .
H29B H 0.458651 0.640472 0.699183 0.059 Uiso 1 1 calc R . . . .
C30 C 0.7771(5) 0.30391(9) 0.8045(4) 0.0347(9) Uani 1 1 d . . . . .
H30 H 0.880819 0.306659 0.812230 0.042 Uiso 1 1 calc R . . . .
C31 C -0.0936(6) 0.69336(11) -0.1355(5) 0.0448(11) Uani 1 1 d . . . . .
H31 H -0.003626 0.691369 -0.152922 0.054 Uiso 1 1 calc R . . . .
C32 C 0.1595(7) 0.26908(11) -0.2550(5) 0.0509(12) Uani 1 1 d . . . . .
H32A H 0.171134 0.252298 -0.292399 0.061 Uiso 1 1 calc R . . . .
H32B H 0.057869 0.269460 -0.257844 0.061 Uiso 1 1 calc R . . . .
C33 C 0.7303(5) 0.32794(9) 0.8544(4) 0.0358(9) Uani 1 1 d . . . . .
H33 H 0.629557 0.324643 0.852576 0.043 Uiso 1 1 calc R . . . .
C34 C 0.4886(6) 0.49877(9) 0.2685(4) 0.0408(10) Uani 1 1 d . . . . .
H34 H 0.399086 0.503107 0.283813 0.049 Uiso 1 1 calc R . . . .
C35 C 0.1802(6) 0.29273(12) -0.3234(4) 0.0484(12) Uani 1 1 d . . . . .
H35A H 0.099638 0.292779 -0.401157 0.058 Uiso 1 1 calc R . . . .
H35B H 0.274176 0.290546 -0.333317 0.058 Uiso 1 1 calc R . . . .
O9 O 0.1079(11) 0.4353(3) 0.0136(14) 0.075(4) Uani 0.517(19) 1 d D U P B 1
C36 C 0.8340(6) 0.33304(10) 0.9772(4) 0.0455(11) Uani 1 1 d . . . . .
H36A H 0.800762 0.348756 1.008514 0.055 Uiso 1 1 calc R . . . .
H36B H 0.934185 0.336690 0.980816 0.055 Uiso 1 1 calc R . . . .
C37 C 0.4703(8) 0.72819(17) 0.3219(6) 0.0686(17) Uani 1 1 d . . . . .
H37A H 0.502811 0.717425 0.392684 0.103 Uiso 1 1 calc GR . . . .
H37B H 0.453868 0.746683 0.339901 0.103 Uiso 1 1 calc GR . . . .
H37C H 0.546047 0.727854 0.289773 0.103 Uiso 1 1 calc GR . . . .
C38 C 0.1816(7) 0.31975(11) -0.2644(4) 0.0467(12) Uani 1 1 d . . . . .
H38A H 0.207939 0.334283 -0.306292 0.056 Uiso 1 1 calc R . . . .
H38B H 0.082828 0.323590 -0.265241 0.056 Uiso 1 1 calc R . . . .
C39 C 0.8351(7) 0.30786(11) 1.0485(4) 0.0477(12) Uani 1 1 d . . . . .
H39A H 0.909269 0.310190 1.128285 0.057 Uiso 1 1 calc R . . . .
H39B H 0.737604 0.305896 1.052819 0.057 Uiso 1 1 calc R . . . .
C40 C 0.6202(7) 0.49891(10) 0.3797(5) 0.0501(12) Uani 1 1 d . . . . .
H40 H 0.709447 0.495426 0.362757 0.060 Uiso 1 1 calc R . . . .
C41 C 0.4566(8) 0.64259(18) 0.4159(5) 0.0621(19) Uani 0.862(9) 1 d D U P F 1
H41A H 0.548004 0.634213 0.419371 0.093 Uiso 0.862(9) 1 calc GR . P F 1
H41B H 0.429401 0.635171 0.476895 0.093 Uiso 0.862(9) 1 calc GR . P F 1
H41C H 0.471264 0.661950 0.426891 0.093 Uiso 0.862(9) 1 calc GR . P F 1
O10 O 0.8926(15) 0.4177(2) 0.5562(13) 0.074(3) Uani 0.596(15) 1 d D U P D 1
C42 C -0.0151(8) 0.70209(11) 0.3321(5) 0.0545(14) Uani 1 1 d . . . . .
C43 C 0.1021(8) 0.54238(11) 0.3445(5) 0.0544(14) Uani 1 1 d D . . . .
H43A H 0.033272 0.556953 0.342631 0.065 Uiso 1 1 calc R . . . .
H43B H 0.193870 0.550451 0.344972 0.065 Uiso 1 1 calc R . . . .
C44 C 0.2676(6) 0.26885(10) -0.1287(4) 0.0443(11) Uani 1 1 d . . . . .
H44A H 0.242864 0.254185 -0.086449 0.053 Uiso 1 1 calc R . . . .
H44B H 0.369070 0.266010 -0.123751 0.053 Uiso 1 1 calc R . . . .
O11 O 0.5317(10) 0.5887(2) 0.7159(11) 0.059(3) Uani 0.523(12) 1 d D U P E 1
C45 C 0.3438(7) 0.73090(12) 0.7956(6) 0.0567(14) Uani 1 1 d . . . . .
H45A H 0.278203 0.745917 0.755757 0.068 Uiso 1 1 calc R . . . .
H45B H 0.438696 0.733230 0.787211 0.068 Uiso 1 1 calc R . . . .
C46 C 0.5929(9) 0.44031(11) 0.6340(9) 0.055(3) Uani 0.596(15) 1 d . U P D 1
H46 H 0.534149 0.455851 0.625327 0.065 Uiso 0.596(15) 1 calc R . P D 1
C47 C 0.6992(5) 0.43964(8) 0.5873(4) 0.0510(11) Uani 1 1 d DG U . . .
C48 C 0.7852(10) 0.41690(13) 0.5999(9) 0.049(3) Uani 0.596(15) 1 d DG U P D 1
C49 C 0.7649(10) 0.39483(11) 0.6593(9) 0.042(3) Uani 0.596(15) 1 d G U P D 1
H49 H 0.823623 0.379285 0.668002 0.050 Uiso 0.596(15) 1 calc R . P D 1
C50 C 0.6585(5) 0.39550(7) 0.7061(4) 0.0405(9) Uani 1 1 d DG U . . .
C51 C 0.5726(9) 0.41824(12) 0.6934(9) 0.044(3) Uani 0.596(15) 1 d DG U P D 1
C52 C -0.1731(7) 0.71930(11) -0.1901(5) 0.0513(13) Uani 1 1 d . . . . .
H52A H -0.106533 0.734810 -0.160346 0.062 Uiso 1 1 calc R . . . .
H52B H -0.260428 0.721915 -0.171134 0.062 Uiso 1 1 calc R . . . .
C53 C 0.1749(7) 0.28448(14) 0.3999(5) 0.0542(13) Uani 1 1 d . . . . .
H53A H 0.206465 0.300858 0.445885 0.081 Uiso 1 1 calc GR . . . .
H53B H 0.214133 0.268870 0.449672 0.081 Uiso 1 1 calc GR . . . .
H53C H 0.067178 0.283623 0.365966 0.081 Uiso 1 1 calc GR . . . .
C54 C -0.2151(7) 0.62798(11) -0.0899(7) 0.0670(18) Uani 1 1 d . . . . .
H54A H -0.288618 0.622752 -0.166825 0.080 Uiso 1 1 calc R . . . .
H54B H -0.268534 0.636346 -0.046346 0.080 Uiso 1 1 calc R . . . .
C55 C -0.2293(8) 0.66552(14) -0.3085(6) 0.0644(16) Uani 1 1 d . . . . .
H55A H -0.295012 0.649842 -0.336464 0.077 Uiso 1 1 calc R . . . .
H55B H -0.138929 0.662291 -0.322759 0.077 Uiso 1 1 calc R . . . .
C56 C 0.5249(8) 0.45617(11) 0.3433(5) 0.0567(15) Uani 1 1 d . . . . .
H56A H 0.437031 0.447851 0.348985 0.068 Uiso 1 1 calc R . . . .
H56B H 0.595762 0.441826 0.346940 0.068 Uiso 1 1 calc R . . . .
C57 C 0.4580(8) 0.70596(16) 0.9860(6) 0.0684(18) Uani 1 1 d . . . . .
H57A H 0.559497 0.707543 0.989247 0.082 Uiso 1 1 calc R . . . .
H57B H 0.464025 0.705848 1.066475 0.082 Uiso 1 1 calc R . . . .
C58 C 0.7241(8) 0.46442(17) 0.5260(7) 0.084(3) Uani 1 1 d . . . . .
H58A H 0.769795 0.478539 0.584276 0.100 Uiso 1 1 calc R . . . .
H58B H 0.794527 0.459835 0.490359 0.100 Uiso 1 1 calc R . . . .
C59 C 0.3899(8) 0.36320(11) -0.0807(6) 0.0559(15) Uani 1 1 d . . . . .
H59A H 0.354761 0.367476 -0.164033 0.067 Uiso 1 1 calc R . . B .
H59B H 0.494050 0.357564 -0.054196 0.067 Uiso 1 1 calc R . . . .
C60 C 0.2331(9) 0.67054(13) 0.6099(5) 0.0660(18) Uani 1 1 d . . . . .
H60A H 0.285769 0.663516 0.563142 0.079 Uiso 1 1 calc R . . . .
H60B H 0.127542 0.665914 0.570854 0.079 Uiso 1 1 calc R . . . .
O12 O 0.1754(14) 0.5577(2) 0.0091(8) 0.087(3) Uani 0.628(16) 1 d D U P C 1
C61 C 0.6529(10) 0.33441(11) 0.6573(5) 0.069(2) Uani 1 1 d . . . . .
H61A H 0.697685 0.340457 0.603403 0.083 Uiso 1 1 calc R . . . .
H61B H 0.545968 0.338126 0.621887 0.083 Uiso 1 1 calc R . . . .
C62 C 0.3086(6) 0.28944(12) 0.1271(4) 0.0470(12) Uani 1 1 d . . . . .
H62A H 0.282303 0.270442 0.107217 0.056 Uiso 1 1 calc R . . . .
H62B H 0.218428 0.298946 0.122199 0.056 Uiso 1 1 calc R . . . .
C63 C 0.0759(19) 0.49808(17) 0.2923(12) 0.0553(19) Uani 0.634(10) 1 d D U P G 1
H63 H 0.180123 0.495595 0.300755 0.066 Uiso 0.634(10) 1 calc R . P G 1
C64 C 0.8548(7) 0.32547(15) 0.3850(8) 0.0702(18) Uani 1 1 d . . . . .
H64A H 0.839084 0.338439 0.437525 0.105 Uiso 1 1 calc GR . . . .
H64B H 0.791400 0.329959 0.305052 0.105 Uiso 1 1 calc GR . . . .
H64C H 0.958048 0.325996 0.394365 0.105 Uiso 1 1 calc GR . . . .
C65 C 0.0787(4) 0.58636(11) 0.5841(9) 0.054(4) Uani 0.523(12) 1 d D U P E 1
C66 C 0.1523(5) 0.60980(10) 0.6334(9) 0.038(3) Uani 0.523(12) 1 d G U P E 1
H66 H 0.098042 0.625343 0.635626 0.046 Uiso 0.523(12) 1 calc R . P E 1
C67 C 0.3052(5) 0.61051(8) 0.6795(4) 0.0467(10) Uani 1 1 d DG U . . .
C68 C 0.3846(4) 0.58778(12) 0.6763(9) 0.052(3) Uani 0.523(12) 1 d DG U P E 1
C69 C 0.3110(5) 0.56433(10) 0.6270(10) 0.055(4) Uani 0.523(12) 1 d G U P E 1
H69 H 0.365246 0.548794 0.624745 0.066 Uiso 0.523(12) 1 calc R . P E 1
C70 C 0.1581(5) 0.56362(8) 0.5809(5) 0.0521(11) Uani 1 1 d DG U . . .
C71 C 0.1149(8) 0.71035(13) 0.4170(5) 0.0576(15) Uani 1 1 d . . . . .
C72 C 0.0759(7) 0.70463(13) 0.0631(5) 0.0558(14) Uani 1 1 d . . . . .
H72A H 0.070233 0.723124 0.033451 0.067 Uiso 1 1 calc R . . . .
H72B H 0.165231 0.696158 0.060650 0.067 Uiso 1 1 calc R . . . .
C73 C 0.3687(8) 0.73061(15) 0.9230(6) 0.0687(17) Uani 1 1 d . . . . .
H73A H 0.272363 0.730594 0.930023 0.082 Uiso 1 1 calc R . . . .
H73B H 0.421908 0.747070 0.960394 0.082 Uiso 1 1 calc R . . . .
C74 C -0.0256(9) 0.66060(13) 0.0059(6) 0.0674(17) Uani 1 1 d . . . . .
H74A H 0.080456 0.656716 0.028981 0.081 Uiso 1 1 calc R . . . .
H74B H -0.056617 0.653909 0.067016 0.081 Uiso 1 1 calc R . . . .
C75 C 0.1143(17) 0.6216(2) 0.3372(14) 0.098(4) Uani 0.862(9) 1 d D U P F 1
H75A H 0.022883 0.611786 0.295379 0.147 Uiso 0.862(9) 1 calc GR . P F 1
H75B H 0.094311 0.640883 0.329938 0.147 Uiso 0.862(9) 1 calc GR . P F 1
H75C H 0.153126 0.616549 0.419012 0.147 Uiso 0.862(9) 1 calc GR . P F 1
C76 C -0.2441(12) 0.6808(3) 0.2933(10) 0.103(3) Uani 1 1 d . . . . .
H76A H -0.303805 0.675016 0.335537 0.154 Uiso 1 1 calc GR . . . .
H76B H -0.201998 0.665159 0.270674 0.154 Uiso 1 1 calc GR . . . .
H76C H -0.305970 0.690739 0.223998 0.154 Uiso 1 1 calc GR . . . .
C77 C 0.3692(9) 0.33020(12) 0.0511(5) 0.0631(17) Uani 1 1 d . . . . .
H77A H 0.316103 0.336903 0.098178 0.076 Uiso 1 1 calc R . . . .
H77B H 0.473424 0.335787 0.088415 0.076 Uiso 1 1 calc R . . . .
C78 C 0.0760(12) 0.53157(18) 0.1490(6) 0.096(3) Uani 1 1 d . . . . .
H78A H 0.047587 0.516663 0.092656 0.115 Uiso 1 1 calc R . . . .
H78B H 0.184165 0.533697 0.178000 0.115 Uiso 1 1 calc R . . . .
C79 C -0.3079(9) 0.69128(15) -0.3717(6) 0.0715(19) Uani 1 1 d . . . . .
H79A H -0.324955 0.689869 -0.454555 0.086 Uiso 1 1 calc R . . . .
H79B H -0.405080 0.692608 -0.366466 0.086 Uiso 1 1 calc R . . . .
C80 C -0.2201(9) 0.71681(15) -0.3220(6) 0.0647(16) Uani 1 1 d . . . . .
H80A H -0.280842 0.732532 -0.359945 0.078 Uiso 1 1 calc R . . . .
H80B H -0.131204 0.717014 -0.340078 0.078 Uiso 1 1 calc R . . . .
Cl2 Cl 0.3853(10) 0.6405(3) 0.2118(7) 0.266(5) Uani 0.862(9) 1 d D U P F 1
C81 C -0.1909(7) 0.58954(14) 0.0455(8) 0.067(2) Uani 0.628(16) 1 d D U P C 1
C82 C -0.1366(6) 0.60305(9) -0.0261(5) 0.0692(13) Uani 1 1 d DG U . . .
C83 C -0.0125(9) 0.59353(16) -0.0403(7) 0.077(2) Uani 0.628(16) 1 d G U P C 1
H83 H 0.024625 0.602764 -0.089228 0.093 Uiso 0.628(16) 1 calc R . P C 1
C84 C 0.0574(8) 0.57050(16) 0.0172(8) 0.081(2) Uani 0.628(16) 1 d DG U P C 1
C85 C 0.0031(7) 0.55699(10) 0.0888(5) 0.0769(15) Uani 1 1 d DG U . . .
C86 C -0.1210(9) 0.56650(14) 0.1029(8) 0.069(3) Uani 0.628(16) 1 d G U P C 1
H86 H -0.158146 0.557269 0.151854 0.083 Uiso 0.628(16) 1 calc R . P C 1
C87 C 0.1287(9) 0.71468(17) 0.5408(6) 0.072(2) Uani 1 1 d . . . . .
H87A H 0.143906 0.733956 0.559930 0.087 Uiso 1 1 calc R . . . .
H87B H 0.036132 0.709138 0.547446 0.087 Uiso 1 1 calc R . . . .
C88 C 0.5055(9) 0.51951(13) 0.1843(6) 0.0649(16) Uani 1 1 d . . . . .
H88A H 0.592496 0.515236 0.166795 0.078 Uiso 1 1 calc R . . . .
H88B H 0.417208 0.519470 0.111056 0.078 Uiso 1 1 calc R . . . .
C89 C 0.0826(9) 0.53789(12) 0.5309(7) 0.069(2) Uani 1 1 d . . . . .
H89A H 0.098636 0.525050 0.594622 0.083 Uiso 1 1 calc R . . . .
H89B H -0.024518 0.541213 0.492602 0.083 Uiso 1 1 calc R . . . .
C90 C 0.5026(16) 0.3755(3) 0.3273(14) 0.064(3) Uani 0.575(11) 1 d D U P A 1
H90A H 0.586829 0.387690 0.348081 0.096 Uiso 0.575(11) 1 calc GR . P A 1
H90B H 0.446480 0.376039 0.243518 0.096 Uiso 0.575(11) 1 calc GR . P A 1
H90C H 0.537803 0.357264 0.350831 0.096 Uiso 0.575(11) 1 calc GR . P A 1
C91 C 0.6394(14) 0.52519(14) 0.4406(7) 0.105(4) Uani 1 1 d . . . . .
H91A H 0.727280 0.524794 0.514146 0.127 Uiso 1 1 calc R . . . .
H91B H 0.552064 0.529325 0.457931 0.127 Uiso 1 1 calc R . . . .
C92 C 0.0832(14) 0.49875(18) 0.4166(11) 0.063(2) Uani 0.634(10) 1 d D U P G 1
H92 H -0.018761 0.497112 0.414470 0.076 Uiso 0.634(10) 1 calc R . P G 1
C93 C 0.6586(18) 0.54691(17) 0.3557(8) 0.134(5) Uani 1 1 d . . . . .
H93A H 0.669805 0.564882 0.391311 0.161 Uiso 1 1 calc R . . . .
H93B H 0.748297 0.542982 0.341408 0.161 Uiso 1 1 calc R . . . .
C94 C 0.2210(13) 0.6152(2) 0.2889(13) 0.105(3) Uani 0.862(9) 1 d D U P F 1
H94A H 0.167089 0.609936 0.207165 0.126 Uiso 0.862(9) 1 calc R . P F 1
H94B H 0.277485 0.599348 0.330316 0.126 Uiso 0.862(9) 1 calc R . P F 1
C95 C 0.4055(12) 0.3840(2) 0.3878(10) 0.056(2) Uani 0.575(11) 1 d D U P A 1
H95A H 0.468088 0.388565 0.468979 0.067 Uiso 0.575(11) 1 calc R . P A 1
H95B H 0.351857 0.400453 0.350293 0.067 Uiso 0.575(11) 1 calc R . P A 1
C96 C 0.5242(16) 0.54651(15) 0.2419(8) 0.117(4) Uani 1 1 d . . . . .
H96A H 0.435218 0.550806 0.256512 0.140 Uiso 1 1 calc R . . . .
H96B H 0.535344 0.560370 0.189575 0.140 Uiso 1 1 calc R . . . .
C97 C -0.0194(15) 0.4102(3) -0.0020(16) 0.078(5) Uani 0.517(19) 1 d D U P B 1
H97A H 0.017093 0.398405 0.065656 0.117 Uiso 0.517(19) 1 calc GR . P B 1
H97B H -0.034202 0.399795 -0.071767 0.117 Uiso 0.517(19) 1 calc GR . P B 1
H97C H -0.113010 0.418179 -0.008744 0.117 Uiso 0.517(19) 1 calc GR . P B 1
C98 C 0.3286(13) 0.6368(3) 0.2931(10) 0.097(3) Uani 0.862(9) 1 d D U P F 1
H98 H 0.266442 0.653190 0.282091 0.117 Uiso 0.862(9) 1 calc R . P F 1
C99 C 0.2697(19) 0.5799(4) -0.0283(14) 0.106(4) Uani 0.628(16) 1 d D U P C 1
H99A H 0.360005 0.571711 -0.027751 0.160 Uiso 0.628(16) 1 calc GR . P C 1
H99B H 0.295132 0.594873 0.026625 0.160 Uiso 0.628(16) 1 calc GR . P C 1
H99C H 0.210557 0.586573 -0.106058 0.160 Uiso 0.628(16) 1 calc GR . P C 1
C100 C -0.1378(13) 0.6023(3) 0.6117(14) 0.066(3) Uani 0.523(12) 1 d D U P E 1
H10A H -0.063339 0.603254 0.690901 0.098 Uiso 0.523(12) 1 calc GR . P E 1
H10B H -0.227969 0.594291 0.612416 0.098 Uiso 0.523(12) 1 calc GR . P E 1
H10C H -0.159155 0.620395 0.579179 0.098 Uiso 0.523(12) 1 calc GR . P E 1
C101 C 0.4073(19) 0.4386(3) 0.7643(14) 0.082(4) Uani 0.596(15) 1 d D U P D 1
H10O H 0.476653 0.445715 0.838143 0.122 Uiso 0.596(15) 1 calc GR . P D 1
H10P H 0.313178 0.434681 0.770002 0.122 Uiso 0.596(15) 1 calc GR . P D 1
H10Q H 0.392114 0.451811 0.703133 0.122 Uiso 0.596(15) 1 calc GR . P D 1
C102 C 0.972(2) 0.3937(3) 0.5613(19) 0.089(4) Uani 0.596(15) 1 d D U P D 1
H10R H 1.034745 0.389738 0.642003 0.134 Uiso 0.596(15) 1 calc GR . P D 1
H10S H 1.033174 0.395904 0.516624 0.134 Uiso 0.596(15) 1 calc GR . P D 1
H10T H 0.902580 0.378959 0.528939 0.134 Uiso 0.596(15) 1 calc GR . P D 1
C103 C 0.6100(13) 0.5648(3) 0.7259(13) 0.063(3) Uani 0.523(12) 1 d D U P E 1
H10D H 0.714294 0.568871 0.746347 0.095 Uiso 0.523(12) 1 calc GR . P E 1
H10E H 0.570979 0.555188 0.652108 0.095 Uiso 0.523(12) 1 calc GR . P E 1
H10F H 0.599663 0.553633 0.786365 0.095 Uiso 0.523(12) 1 calc GR . P E 1
C104 C 0.7528(18) 0.3887(6) 0.1749(15) 0.096(7) Uani 0.517(19) 1 d D U P B 1
H10U H 0.753293 0.404314 0.222174 0.144 Uiso 0.517(19) 1 calc GR . P B 1
H10V H 0.847166 0.387532 0.166511 0.144 Uiso 0.517(19) 1 calc GR . P B 1
H10W H 0.737579 0.372445 0.212365 0.144 Uiso 0.517(19) 1 calc GR . P B 1
C105 C 0.2972(13) 0.3635(3) 0.3871(10) 0.058(2) Uani 0.575(11) 1 d D U P A 1
H105 H 0.360234 0.347142 0.413506 0.069 Uiso 0.575(11) 1 calc R . P A 1
C106 C -0.0066(12) 0.47442(17) 0.2209(11) 0.075(2) Uani 0.634(10) 1 d D U P G 1
H10G H 0.011648 0.472964 0.149127 0.090 Uiso 0.634(10) 1 calc R . P G 1
H10H H -0.113744 0.476446 0.199786 0.090 Uiso 0.634(10) 1 calc R . P G 1
C107 C 0.1817(15) 0.47713(18) 0.4983(11) 0.076(2) Uani 0.634(10) 1 d D U P G 1
H10I H 0.179352 0.478472 0.576153 0.091 Uiso 0.634(10) 1 calc R . P G 1
H10J H 0.284784 0.478838 0.505533 0.091 Uiso 0.634(10) 1 calc R . P G 1
C108 C 0.1119(16) 0.4498(2) 0.4381(12) 0.088(2) Uani 0.634(10) 1 d D U P G 1
H10K H 0.029036 0.445292 0.460366 0.106 Uiso 0.634(10) 1 calc R . P G 1
H10L H 0.186858 0.435578 0.468736 0.106 Uiso 0.634(10) 1 calc R . P G 1
C109 C 0.0516(19) 0.4495(2) 0.2969(13) 0.093(3) Uani 0.634(10) 1 d D U P G 1
H10M H 0.132802 0.442395 0.277720 0.111 Uiso 0.634(10) 1 calc R . P G 1
H10N H -0.028264 0.436085 0.269784 0.111 Uiso 0.634(10) 1 calc R . P G 1
C110 C -0.293(2) 0.6112(4) 0.1781(17) 0.084(4) Uani 0.628(16) 1 d D U P C 1
H11A H -0.252202 0.598058 0.240521 0.126 Uiso 0.628(16) 1 calc GR . P C 1
H11B H -0.385407 0.618325 0.178508 0.126 Uiso 0.628(16) 1 calc GR . P C 1
H11C H -0.222857 0.625787 0.189539 0.126 Uiso 0.628(16) 1 calc GR . P C 1
C111 C 0.3710(15) 0.3828(3) 0.3064(12) 0.053(3) Uani 0.425(11) 1 d D U P A 2
H11G H 0.340222 0.400848 0.320207 0.064 Uiso 0.425(11) 1 calc R . P A 2
H11H H 0.358145 0.381537 0.224377 0.064 Uiso 0.425(11) 1 calc R . P A 2
C112 C 0.5311(19) 0.3779(5) 0.3852(18) 0.065(4) Uani 0.425(11) 1 d D U P A 2
H11I H 0.554904 0.387789 0.457504 0.098 Uiso 0.425(11) 1 calc GR . P A 2
H11J H 0.594844 0.383941 0.346773 0.098 Uiso 0.425(11) 1 calc GR . P A 2
H11K H 0.546613 0.358702 0.402075 0.098 Uiso 0.425(11) 1 calc GR . P A 2
C113 C 0.2804(15) 0.3619(3) 0.3329(12) 0.050(3) Uani 0.425(11) 1 d D U P A 2
H113 H 0.322469 0.343955 0.328392 0.060 Uiso 0.425(11) 1 calc R . P A 2
C114 C 0.2760(18) 0.3650(4) 0.4580(14) 0.037(3) Uani 0.425(11) 1 d D U P A 2
H11L H 0.373397 0.360994 0.517432 0.055 Uiso 0.425(11) 1 calc GR . P A 2
H11M H 0.203562 0.352519 0.465343 0.055 Uiso 0.425(11) 1 calc GR . P A 2
H11N H 0.248296 0.383364 0.468044 0.055 Uiso 0.425(11) 1 calc GR . P A 2
Cl3 Cl 0.1022(18) 0.3625(4) 0.2379(11) 0.219(9) Uani 0.425(11) 1 d D U P A 2
O13 O -0.0525(12) 0.5803(2) 0.5962(11) 0.060(3) Uani 0.477(12) 1 d D U P E 2
C115 C -0.1482(18) 0.6079(3) 0.515(2) 0.089(5) Uani 0.477(12) 1 d D U P E 2
H11D H -0.107535 0.624416 0.558124 0.133 Uiso 0.477(12) 1 calc GR . P E 2
H11E H -0.252601 0.606484 0.502172 0.133 Uiso 0.477(12) 1 calc GR . P E 2
H11F H -0.138060 0.608293 0.440997 0.133 Uiso 0.477(12) 1 calc GR . P E 2
C116 C 0.0878(14) 0.5843(3) 0.6138(18) 0.048(2) Uani 0.477(12) 1 d D U P E 2
C117 C 0.1625(12) 0.6074(3) 0.6650(12) 0.037(2) Uani 0.477(12) 1 d D U P E 2
H117 H 0.114077 0.621032 0.689670 0.044 Uiso 0.477(12) 1 calc R . P E 2
C118 C 0.3830(13) 0.5910(3) 0.6489(15) 0.055(3) Uani 0.477(12) 1 d D U P E 2
C119 C 0.3092(13) 0.5674(3) 0.6000(18) 0.051(3) Uani 0.477(12) 1 d D U P E 2
H119 H 0.360357 0.553589 0.579151 0.061 Uiso 0.477(12) 1 calc R . P E 2
O14 O 0.5307(12) 0.5982(3) 0.6743(13) 0.071(3) Uani 0.477(12) 1 d D U P E 2
C120 C 0.6204(19) 0.5799(4) 0.649(2) 0.093(5) Uani 0.477(12) 1 d D U P E 2
H12A H 0.570131 0.562583 0.629778 0.140 Uiso 0.477(12) 1 calc GR . P E 2
H12B H 0.712858 0.577818 0.717205 0.140 Uiso 0.477(12) 1 calc GR . P E 2
H12C H 0.641423 0.586396 0.583992 0.140 Uiso 0.477(12) 1 calc GR . P E 2
C121 C 0.4884(15) 0.4286(3) 0.0871(16) 0.040(3) Uani 0.483(19) 1 d D U P B 2
H121 H 0.571751 0.439927 0.119051 0.048 Uiso 0.483(19) 1 calc R . P B 2
C122 C 0.4987(14) 0.4046(3) 0.0335(17) 0.045(3) Uani 0.483(19) 1 d D U P B 2
C123 C 0.2493(14) 0.3948(3) -0.0070(16) 0.048(3) Uani 0.483(19) 1 d D U P B 2
H123 H 0.167759 0.383004 -0.037095 0.058 Uiso 0.483(19) 1 calc R . P B 2
C124 C 0.2359(13) 0.4187(3) 0.0452(12) 0.049(3) Uani 0.483(19) 1 d D U P B 2
O15 O 0.1050(12) 0.4258(2) 0.0540(11) 0.058(3) Uani 0.483(19) 1 d D U P B 2
C125 C -0.029(2) 0.4245(6) -0.0824(19) 0.110(8) Uani 0.483(19) 1 d D U P B 2
H12H H -0.109174 0.436646 -0.087612 0.164 Uiso 0.483(19) 1 calc GR . P B 2
H12I H -0.066701 0.406211 -0.099490 0.164 Uiso 0.483(19) 1 calc GR . P B 2
H12J H 0.012585 0.429988 -0.138220 0.164 Uiso 0.483(19) 1 calc GR . P B 2
O16 O 0.6320(16) 0.3950(4) 0.0350(16) 0.067(4) Uani 0.483(19) 1 d D U P B 2
C126 C 0.7519(18) 0.4082(5) 0.103(3) 0.121(11) Uani 0.483(19) 1 d D U P B 2
H12K H 0.757095 0.408212 0.182616 0.182 Uiso 0.483(19) 1 calc GR . P B 2
H12L H 0.747220 0.426715 0.075940 0.182 Uiso 0.483(19) 1 calc GR . P B 2
H12M H 0.839628 0.399469 0.101075 0.182 Uiso 0.483(19) 1 calc GR . P B 2
C127 C 0.034(2) 0.5020(3) 0.3807(17) 0.056(2) Uani 0.366(10) 1 d D U P G 2
H127 H -0.073319 0.506566 0.352461 0.067 Uiso 0.366(10) 1 calc R . P G 2
C128 C 0.084(4) 0.4977(3) 0.281(2) 0.061(3) Uani 0.366(10) 1 d D U P G 2
H128 H 0.185109 0.504319 0.330100 0.073 Uiso 0.366(10) 1 calc R . P G 2
C129 C 0.147(3) 0.4696(3) 0.272(3) 0.087(3) Uani 0.366(10) 1 d D U P G 2
H12D H 0.113240 0.465134 0.189043 0.105 Uiso 0.366(10) 1 calc R . P G 2
H12E H 0.255617 0.471252 0.302437 0.105 Uiso 0.366(10) 1 calc R . P G 2
C130 C 0.111(3) 0.4459(4) 0.332(3) 0.085(3) Uani 0.366(10) 1 d D U P G 2
H13A H 0.198567 0.441328 0.402613 0.102 Uiso 0.366(10) 1 calc R . P G 2
H13B H 0.086283 0.430230 0.280261 0.102 Uiso 0.366(10) 1 calc R . P G 2
C131 C -0.020(2) 0.4525(3) 0.367(2) 0.073(3) Uani 0.366(10) 1 d D U P G 2
H13C H -0.108117 0.459055 0.301382 0.088 Uiso 0.366(10) 1 calc R . P G 2
H13D H -0.045792 0.437663 0.407479 0.088 Uiso 0.366(10) 1 calc R . P G 2
C132 C 0.0703(19) 0.4748(2) 0.4474(15) 0.056(2) Uani 0.366(10) 1 d D U P G 2
H13E H 0.176700 0.470898 0.473295 0.067 Uiso 0.366(10) 1 calc R . P G 2
H13F H 0.045831 0.475826 0.516483 0.067 Uiso 0.366(10) 1 calc R . P G 2
O17 O -0.3373(17) 0.5959(4) 0.009(2) 0.078(3) Uani 0.372(16) 1 d D U P C 2
O18 O 0.224(2) 0.5690(4) 0.0446(12) 0.077(3) Uani 0.372(16) 1 d D U P C 2
C133 C -0.136(2) 0.5636(4) 0.081(2) 0.072(3) Uani 0.372(16) 1 d D U P C 2
H133 H -0.185067 0.552609 0.115954 0.087 Uiso 0.372(16) 1 calc R . P C 2
C134 C -0.2021(19) 0.5863(3) 0.0214(18) 0.072(3) Uani 0.372(16) 1 d D U P C 2
C135 C 0.0062(18) 0.5969(4) -0.0203(16) 0.071(3) Uani 0.372(16) 1 d D U P C 2
H135 H 0.053386 0.608422 -0.055239 0.086 Uiso 0.372(16) 1 calc R . P C 2
C136 C 0.077(2) 0.5737(4) 0.037(2) 0.080(3) Uani 0.372(16) 1 d D U P C 2
C137 C 0.227(4) 0.5718(6) -0.0764(18) 0.098(6) Uani 0.372(16) 1 d D U P C 2
H13G H 0.191733 0.589646 -0.107141 0.147 Uiso 0.372(16) 1 calc GR . P C 2
H13H H 0.162243 0.558214 -0.127882 0.147 Uiso 0.372(16) 1 calc GR . P C 2
H13I H 0.327336 0.569267 -0.071263 0.147 Uiso 0.372(16) 1 calc GR . P C 2
C138 C -0.332(3) 0.6075(6) 0.128(3) 0.085(5) Uani 0.372(16) 1 d D U P C 2
H13J H -0.317824 0.592881 0.182802 0.128 Uiso 0.372(16) 1 calc GR . P C 2
H13K H -0.425387 0.616649 0.114607 0.128 Uiso 0.372(16) 1 calc GR . P C 2
H13L H -0.250913 0.620291 0.158762 0.128 Uiso 0.372(16) 1 calc GR . P C 2
O19 O 0.4335(18) 0.4129(4) 0.6912(18) 0.066(4) Uani 0.404(15) 1 d D U P D 2
O20 O 0.9324(18) 0.4240(4) 0.6040(17) 0.071(4) Uani 0.404(15) 1 d D U P D 2
C139 C 0.5551(18) 0.4149(3) 0.665(2) 0.042(3) Uani 0.404(15) 1 d D U P D 2
C140 C 0.7882(19) 0.3981(3) 0.6885(19) 0.039(3) Uani 0.404(15) 1 d D U P D 2
H140 H 0.862329 0.384761 0.716849 0.047 Uiso 0.404(15) 1 calc R . P D 2
C141 C 0.5729(18) 0.4370(3) 0.6048(16) 0.050(3) Uani 0.404(15) 1 d D U P D 2
H141 H 0.497462 0.450060 0.576043 0.060 Uiso 0.404(15) 1 calc R . P D 2
C142 C 0.8098(18) 0.4202(3) 0.6294(17) 0.047(4) Uani 0.404(15) 1 d D U P D 2
C143 C 0.332(3) 0.4322(5) 0.659(3) 0.097(6) Uani 0.404(15) 1 d D U P D 2
H14C H 0.377933 0.449283 0.692418 0.146 Uiso 0.404(15) 1 calc GR . P D 2
H14D H 0.254188 0.427929 0.685926 0.146 Uiso 0.404(15) 1 calc GR . P D 2
H14E H 0.289807 0.433641 0.574318 0.146 Uiso 0.404(15) 1 calc GR . P D 2
C144 C 1.043(2) 0.4031(4) 0.644(2) 0.073(5) Uani 0.404(15) 1 d D U P D 2
H14F H 1.085986 0.402710 0.728253 0.110 Uiso 0.404(15) 1 calc GR . P D 2
H14G H 1.120845 0.406787 0.615271 0.110 Uiso 0.404(15) 1 calc GR . P D 2
H14H H 0.997779 0.385796 0.613839 0.110 Uiso 0.404(15) 1 calc GR . P D 2
Cl4 Cl 0.284(5) 0.6276(10) 0.108(3) 0.213(14) Uani 0.138(9) 1 d D U P F 2
C145 C 0.306(5) 0.6135(9) 0.244(3) 0.099(5) Uani 0.138(9) 1 d D U P F 2
H145 H 0.384977 0.599771 0.260853 0.119 Uiso 0.138(9) 1 calc R . P F 2
C146 C 0.360(4) 0.6323(9) 0.350(3) 0.057(7) Uani 0.138(9) 1 d D U P F 2
H14I H 0.463526 0.628320 0.397881 0.086 Uiso 0.138(9) 1 calc GR . P F 2
H14J H 0.300498 0.629757 0.395527 0.086 Uiso 0.138(9) 1 calc GR . P F 2
H14K H 0.351939 0.650949 0.323475 0.086 Uiso 0.138(9) 1 calc GR . P F 2
C147 C 0.171(7) 0.5979(11) 0.245(6) 0.104(6) Uani 0.138(9) 1 d D U P F 2
H14L H 0.203309 0.580782 0.287725 0.125 Uiso 0.138(9) 1 calc R . P F 2
H14M H 0.102614 0.593759 0.165254 0.125 Uiso 0.138(9) 1 calc R . P F 2
C148 C 0.093(11) 0.6157(17) 0.306(9) 0.099(12) Uani 0.138(9) 1 d D U P F 2
H14N H 0.085825 0.604819 0.368415 0.149 Uiso 0.138(9) 1 d R . P F 2
H14O H -0.005235 0.621199 0.253065 0.149 Uiso 0.138(9) 1 d R . P F 2
H14P H 0.153175 0.631589 0.339075 0.149 Uiso 0.138(9) 1 d R . P F 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
O1 C5 1.369(6) . ?
O1 C53 1.421(6) . ?
O2 C13 1.372(7) . ?
O2 C37 1.406(9) . ?
O3 C3 1.390(6) . ?
O3 C64 1.411(8) . ?
Cl1 C105 1.412(14) . ?
N1 C16 1.463(6) . ?
N1 C62 1.457(6) . ?
N1 C77 1.470(7) . ?
N2 C28 1.462(6) . ?
N2 C60 1.456(8) . ?
N2 C87 1.462(8) . ?
N3 C20 1.458(6) . ?
N3 C30 1.472(6) . ?
N3 C61 1.471(7) . ?
N4 C19 1.470(7) . ?
N4 C29 1.460(7) . ?
N4 C60 1.472(7) . ?
N5 C40 1.481(6) . ?
N5 C56 1.454(7) . ?
N5 C58 1.444(8) . ?
N6 C24 1.444(8) . ?
N6 C34 1.451(6) . ?
N6 C56 1.459(7) . ?
N7 C12 1.461(6) . ?
N7 C33 1.458(6) . ?
N7 C61 1.469(8) . ?
O4 C42 1.377(8) . ?
O4 C76 1.383(14) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C105 1.676(13) . ?
N8 C43 1.461(7) . ?
N8 C89 1.470(7) . ?
N8 C92 1.434(11) . ?
N8 C127 1.556(16) . ?
N9 C18 1.457(6) . ?
N9 C59 1.461(6) . ?
N9 C77 1.452(7) . ?
C2 C3 1.392(6) . ?
C2 C15 1.403(7) . ?
C2 C20 1.514(6) . ?
C3 C25 1.375(7) . ?
C4 C5 1.393(6) . ?
C4 C25 1.392(7) . ?
C4 C62 1.520(7) . ?
C5 C15 1.378(7) . ?
C6 C7 1.3900 . ?
C6 C11 1.3900 . ?
C6 C24 1.526(6) . ?
C6 C121 1.352(14) . ?
C6 C124 1.410(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.3900 . ?
C8 C9 1.3900 . ?
C8 O5 1.388(12) . ?
C9 C10 1.3900 . ?
C9 C59 1.518(6) . ?
C9 C122 1.352(13) . ?
C9 C123 1.389(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.3900 . ?
C11 O9 1.363(11) . ?
C12 H12F 0.9900 . ?
C12 H12G 0.9900 . ?
C12 C50 1.523(5) . ?
C13 C17 1.418(9) . ?
C13 C21 1.392(7) . ?
N10 C31 1.461(7) . ?
N10 C72 1.459(8) . ?
N10 C74 1.482(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C23 1.529(7) . ?
C14 C39 1.538(8) . ?
O5 C104 1.33(2) . ?
C15 H15 0.9500 . ?
O6 C81 1.460(11) . ?
O6 C110 1.530(17) . ?
C16 H16 1.0000 . ?
C16 C18 1.522(6) . ?
C16 C44 1.509(7) . ?
C17 C22 1.368(9) . ?
C17 C72 1.515(7) . ?
N11 C27 1.471(7) . ?
N11 C54 1.488(9) . ?
N11 C74 1.467(8) . ?
C18 H18 1.0000 . ?
C18 C38 1.518(7) . ?
N12 C43 1.461(8) . ?
N12 C63 1.460(11) . ?
N12 C78 1.440(11) . ?
N12 C128 1.454(16) . ?
C19 H19 1.0000 . ?
C19 C26 1.517(7) . ?
C19 C28 1.498(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21 0.9500 . ?
C21 C71 1.393(9) . ?
O7 C51 1.410(11) . ?
O7 C101 1.364(15) . ?
C22 H22 0.9500 . ?
C22 C42 1.407(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C30 1.516(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C57 1.534(10) . ?
C27 H27 1.0000 . ?
C27 C31 1.490(8) . ?
C27 C55 1.493(9) . ?
C28 H28 1.0000 . ?
C28 C45 1.508(8) . ?
O8 C65 1.414(11) . ?
O8 C100 1.625(14) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C67 1.532(7) . ?
C30 H30 1.0000 . ?
C30 C33 1.509(6) . ?
C31 H31 1.0000 . ?
C31 C52 1.532(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C35 1.522(8) . ?
C32 C44 1.528(7) . ?
C33 H33 1.0000 . ?
C33 C36 1.503(7) . ?
C34 H34 1.0000 . ?
C34 C40 1.490(8) . ?
C34 C88 1.536(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C38 1.538(8) . ?
O9 C97 1.731(18) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C39 1.542(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40 1.0000 . ?
C40 C91 1.495(9) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 C98 1.593(10) . ?
O10 C48 1.374(10) . ?
O10 C102 1.419(15) . ?
C42 C71 1.373(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
O11 C68 1.340(10) . ?
O11 C103 1.401(13) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C73 1.522(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.3900 . ?
C46 C51 1.3900 . ?
C47 C48 1.3900 . ?
C47 C58 1.529(7) . ?
C47 C141 1.356(15) . ?
C47 C142 1.400(14) . ?
C48 C49 1.3900 . ?
C49 H49 0.9500 . ?
C49 C50 1.3900 . ?
C50 C51 1.3900 . ?
C50 C139 1.356(13) . ?
C50 C140 1.388(14) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C80 1.541(9) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C82 1.520(7) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C79 1.552(10) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C73 1.542(11) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
O12 C84 1.367(10) . ?
O12 C99 1.63(2) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63 1.0000 . ?
C63 C92 1.536(13) . ?
C63 C106 1.515(13) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.3900 . ?
C65 C70 1.3900 . ?
C66 H66 0.9500 . ?
C66 C67 1.3900 . ?
C67 C68 1.3900 . ?
C67 C117 1.357(12) . ?
C67 C118 1.385(12) . ?
C68 C69 1.3900 . ?
C69 H69 0.9500 . ?
C69 C70 1.3900 . ?
C70 C89 1.496(8) . ?
C70 C116 1.396(12) . ?
C70 C119 1.428(13) . ?
C71 C87 1.524(8) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C75 C94 1.444(15) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C85 1.510(8) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.532(11) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
Cl2 C98 1.356(15) . ?
C81 C82 1.3900 . ?
C81 C86 1.3900 . ?
C82 C83 1.3900 . ?
C82 C134 1.334(16) . ?
C82 C135 1.417(16) . ?
C83 H83 0.9500 . ?
C83 C84 1.3900 . ?
C84 C85 1.3900 . ?
C85 C86 1.3900 . ?
C85 C133 1.375(17) . ?
C85 C136 1.422(16) . ?
C86 H86 0.9500 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C96 1.508(11) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C90 C95 1.500(14) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C93 1.585(14) . ?
C92 H92 1.0000 . ?
C92 C107 1.545(13) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C96 1.524(16) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C98 1.503(11) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C105 1.481(12) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98 1.0000 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H10O 0.9800 . ?
C101 H10P 0.9800 . ?
C101 H10Q 0.9800 . ?
C102 H10R 0.9800 . ?
C102 H10S 0.9800 . ?
C102 H10T 0.9800 . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C104 H10U 0.9800 . ?
C104 H10V 0.9800 . ?
C104 H10W 0.9800 . ?
C105 H105 1.0000 . ?
C106 H10G 0.9900 . ?
C106 H10H 0.9900 . ?
C106 C109 1.536(15) . ?
C107 H10I 0.9900 . ?
C107 H10J 0.9900 . ?
C107 C108 1.582(13) . ?
C108 H10K 0.9900 . ?
C108 H10L 0.9900 . ?
C108 C109 1.636(15) . ?
C109 H10M 0.9900 . ?
C109 H10N 0.9900 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H11G 0.9900 . ?
C111 H11H 0.9900 . ?
C111 C112 1.52(2) . ?
C111 C113 1.495(14) . ?
C112 H11I 0.9800 . ?
C112 H11J 0.9800 . ?
C112 H11K 0.9800 . ?
C113 H113 1.0000 . ?
C113 C114 1.598(17) . ?
C113 Cl3 1.696(13) . ?
C114 H11L 0.9800 . ?
C114 H11M 0.9800 . ?
C114 H11N 0.9800 . ?
O13 C115 1.756(18) . ?
O13 C116 1.330(14) . ?
C115 H11D 0.9800 . ?
C115 H11E 0.9800 . ?
C115 H11F 0.9800 . ?
C116 C117 1.386(14) . ?
C117 H117 0.9500 . ?
C118 C119 1.399(14) . ?
C118 O14 1.412(15) . ?
C119 H119 0.9500 . ?
O14 C120 1.391(15) . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 H121 0.9500 . ?
C121 C122 1.398(14) . ?
C122 O16 1.394(15) . ?
C123 H123 0.9500 . ?
C123 C124 1.391(13) . ?
C124 O15 1.386(14) . ?
O15 C125 1.707(19) . ?
C125 H12H 0.9800 . ?
C125 H12I 0.9800 . ?
C125 H12J 0.9800 . ?
O16 C126 1.33(2) . ?
C126 H12K 0.9800 . ?
C126 H12L 0.9800 . ?
C126 H12M 0.9800 . ?
C127 H127 1.0000 . ?
C127 C128 1.537(17) . ?
C127 C132 1.565(15) . ?
C128 H128 1.0000 . ?
C128 C129 1.557(16) . ?
C129 H12D 0.9900 . ?
C129 H12E 0.9900 . ?
C129 C130 1.521(17) . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C130 C131 1.550(17) . ?
C131 H13C 0.9900 . ?
C131 H13D 0.9900 . ?
C131 C132 1.537(16) . ?
C132 H13E 0.9900 . ?
C132 H13F 0.9900 . ?
O17 C134 1.368(18) . ?
O17 C138 1.58(2) . ?
O18 C136 1.437(19) . ?
O18 C137 1.537(19) . ?
C133 H133 0.9500 . ?
C133 C134 1.376(16) . ?
C135 H135 0.9500 . ?
C135 C136 1.400(16) . ?
C137 H13G 0.9800 . ?
C137 H13H 0.9800 . ?
C137 H13I 0.9800 . ?
C138 H13J 0.9800 . ?
C138 H13K 0.9800 . ?
C138 H13L 0.9800 . ?
O19 C139 1.365(16) . ?
O19 C143 1.33(2) . ?
O20 C142 1.381(16) . ?
O20 C144 1.452(19) . ?
C139 C141 1.389(14) . ?
C140 H140 0.9500 . ?
C140 C142 1.396(14) . ?
C141 H141 0.9500 . ?
C143 H14C 0.9800 . ?
C143 H14D 0.9800 . ?
C143 H14E 0.9800 . ?
C144 H14F 0.9800 . ?
C144 H14G 0.9800 . ?
C144 H14H 0.9800 . ?
Cl4 C145 1.785(14) . ?
C145 H145 1.0000 . ?
C145 C146 1.54(2) . ?
C145 C147 1.544(16) . ?
C146 H14I 0.9800 . ?
C146 H14J 0.9800 . ?
C146 H14K 0.9800 . ?
C147 H14L 0.9900 . ?
C147 H14M 0.9900 . ?
C147 C148 1.56(3) . ?
C148 H14N 0.9799 . ?
C148 H14O 0.9799 . ?
C148 H14P 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 O1 C53 117.2(4) . . ?
C13 O2 C37 118.1(5) . . ?
C3 O3 C64 113.6(4) . . ?
C16 N1 C77 105.0(4) . . ?
C62 N1 C16 112.1(4) . . ?
C62 N1 C77 111.7(4) . . ?
C60 N2 C28 104.8(4) . . ?
C60 N2 C87 114.0(6) . . ?
C87 N2 C28 112.9(4) . . ?
C20 N3 C30 113.5(4) . . ?
C20 N3 C61 111.9(4) . . ?
C61 N3 C30 105.4(4) . . ?
C19 N4 C60 104.6(4) . . ?
C29 N4 C19 113.7(4) . . ?
C29 N4 C60 112.8(5) . . ?
C56 N5 C40 103.6(4) . . ?
C58 N5 C40 112.7(4) . . ?
C58 N5 C56 112.0(6) . . ?
C24 N6 C34 115.2(4) . . ?
C24 N6 C56 113.9(5) . . ?
C34 N6 C56 104.3(4) . . ?
C12 N7 C61 111.5(5) . . ?
C33 N7 C12 113.7(3) . . ?
C33 N7 C61 104.4(4) . . ?
C42 O4 C76 118.3(6) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C105 C1 H1A 109.5 . . ?
C105 C1 H1B 109.5 . . ?
C105 C1 H1C 109.5 . . ?
C43 N8 C89 112.4(5) . . ?
C43 N8 C127 95.3(8) . . ?
C89 N8 C127 112.1(8) . . ?
C92 N8 C43 111.8(6) . . ?
C92 N8 C89 113.5(6) . . ?
C18 N9 C59 113.5(4) . . ?
C77 N9 C18 104.9(4) . . ?
C77 N9 C59 111.1(5) . . ?
C3 C2 C15 117.3(4) . . ?
C3 C2 C20 121.6(4) . . ?
C15 C2 C20 121.1(4) . . ?
O3 C3 C2 119.0(4) . . ?
C25 C3 O3 119.7(4) . . ?
C25 C3 C2 121.3(4) . . ?
C5 C4 C62 119.4(4) . . ?
C25 C4 C5 118.5(4) . . ?
C25 C4 C62 122.1(4) . . ?
O1 C5 C4 115.1(4) . . ?
O1 C5 C15 124.6(4) . . ?
C15 C5 C4 120.2(4) . . ?
C7 C6 C11 120.0 . . ?
C7 C6 C24 120.7(4) . . ?
C11 C6 C24 119.2(4) . . ?
C121 C6 C24 120.1(7) . . ?
C121 C6 C124 119.8(8) . . ?
C124 C6 C24 120.0(6) . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 120.0 . . ?
O5 C8 C7 120.7(8) . . ?
O5 C8 C9 119.3(8) . . ?
C8 C9 C10 120.0 . . ?
C8 C9 C59 121.2(4) . . ?
C10 C9 C59 118.7(4) . . ?
C122 C9 C59 121.6(7) . . ?
C122 C9 C123 119.1(9) . . ?
C123 C9 C59 119.2(7) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C6 120.0 . . ?
O9 C11 C6 112.3(6) . . ?
O9 C11 C10 127.7(6) . . ?
N7 C12 H12F 109.0 . . ?
N7 C12 H12G 109.0 . . ?
N7 C12 C50 112.9(4) . . ?
H12F C12 H12G 107.8 . . ?
C50 C12 H12F 109.0 . . ?
C50 C12 H12G 109.0 . . ?
O2 C13 C17 115.9(4) . . ?
O2 C13 C21 124.6(5) . . ?
C21 C13 C17 119.5(5) . . ?
C31 N10 C74 103.7(4) . . ?
C72 N10 C31 115.2(4) . . ?
C72 N10 C74 109.9(5) . . ?
H14A C14 H14B 107.8 . . ?
C23 C14 H14A 109.1 . . ?
C23 C14 H14B 109.1 . . ?
C23 C14 C39 112.5(4) . . ?
C39 C14 H14A 109.1 . . ?
C39 C14 H14B 109.1 . . ?
C104 O5 C8 121.6(14) . . ?
C2 C15 H15 119.2 . . ?
C5 C15 C2 121.7(4) . . ?
C5 C15 H15 119.2 . . ?
C81 O6 C110 114.0(9) . . ?
N1 C16 H16 109.0 . . ?
N1 C16 C18 101.0(4) . . ?
N1 C16 C44 117.8(4) . . ?
C18 C16 H16 109.0 . . ?
C44 C16 H16 109.0 . . ?
C44 C16 C18 110.6(4) . . ?
C13 C17 C72 119.1(5) . . ?
C22 C17 C13 118.5(5) . . ?
C22 C17 C72 122.4(6) . . ?
C27 N11 C54 111.8(5) . . ?
C74 N11 C27 105.7(5) . . ?
C74 N11 C54 109.8(6) . . ?
N9 C18 C16 101.7(3) . . ?
N9 C18 H18 109.0 . . ?
N9 C18 C38 117.5(4) . . ?
C16 C18 H18 109.0 . . ?
C38 C18 C16 110.4(4) . . ?
C38 C18 H18 109.0 . . ?
C63 N12 C43 103.6(7) . . ?
C78 N12 C43 113.8(6) . . ?
C78 N12 C63 116.0(6) . . ?
C78 N12 C128 108.4(9) . . ?
C128 N12 C43 107.7(12) . . ?
N4 C19 H19 108.7 . . ?
N4 C19 C26 116.6(5) . . ?
N4 C19 C28 101.9(4) . . ?
C26 C19 H19 108.7 . . ?
C28 C19 H19 108.7 . . ?
C28 C19 C26 112.0(4) . . ?
N3 C20 C2 111.2(4) . . ?
N3 C20 H20A 109.4 . . ?
N3 C20 H20B 109.4 . . ?
C2 C20 H20A 109.4 . . ?
C2 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C13 C21 H21 119.5 . . ?
C13 C21 C71 121.0(6) . . ?
C71 C21 H21 119.5 . . ?
C101 O7 C51 117.6(12) . . ?
C17 C22 H22 119.1 . . ?
C17 C22 C42 121.7(6) . . ?
C42 C22 H22 119.1 . . ?
C14 C23 H23A 110.0 . . ?
C14 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
C30 C23 C14 108.6(4) . . ?
C30 C23 H23A 110.0 . . ?
C30 C23 H23B 110.0 . . ?
N6 C24 C6 112.2(5) . . ?
N6 C24 H24A 109.2 . . ?
N6 C24 H24B 109.2 . . ?
C6 C24 H24A 109.2 . . ?
C6 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C3 C25 C4 121.0(4) . . ?
C3 C25 H25 119.5 . . ?
C4 C25 H25 119.5 . . ?
C19 C26 H26A 110.3 . . ?
C19 C26 H26B 110.3 . . ?
C19 C26 C57 107.1(5) . . ?
H26A C26 H26B 108.6 . . ?
C57 C26 H26A 110.3 . . ?
C57 C26 H26B 110.3 . . ?
N11 C27 H27 108.1 . . ?
N11 C27 C31 103.3(4) . . ?
N11 C27 C55 116.1(4) . . ?
C31 C27 H27 108.1 . . ?
C31 C27 C55 112.9(5) . . ?
C55 C27 H27 108.1 . . ?
N2 C28 C19 100.7(4) . . ?
N2 C28 H28 108.8 . . ?
N2 C28 C45 117.8(4) . . ?
C19 C28 H28 108.8 . . ?
C19 C28 C45 111.5(5) . . ?
C45 C28 H28 108.8 . . ?
C65 O8 C100 106.1(9) . . ?
N4 C29 H29A 108.8 . . ?
N4 C29 H29B 108.8 . . ?
N4 C29 C67 113.8(4) . . ?
H29A C29 H29B 107.7 . . ?
C67 C29 H29A 108.8 . . ?
C67 C29 H29B 108.8 . . ?
N3 C30 C23 117.7(4) . . ?
N3 C30 H30 108.6 . . ?
N3 C30 C33 102.1(4) . . ?
C23 C30 H30 108.6 . . ?
C33 C30 C23 110.9(4) . . ?
C33 C30 H30 108.6 . . ?
N10 C31 C27 100.9(4) . . ?
N10 C31 H31 109.2 . . ?
N10 C31 C52 117.4(4) . . ?
C27 C31 H31 109.2 . . ?
C27 C31 C52 110.5(5) . . ?
C52 C31 H31 109.2 . . ?
H32A C32 H32B 107.7 . . ?
C35 C32 H32A 108.9 . . ?
C35 C32 H32B 108.9 . . ?
C35 C32 C44 113.5(4) . . ?
C44 C32 H32A 108.9 . . ?
C44 C32 H32B 108.9 . . ?
N7 C33 C30 100.9(3) . . ?
N7 C33 H33 108.8 . . ?
N7 C33 C36 117.5(4) . . ?
C30 C33 H33 108.8 . . ?
C36 C33 C30 111.5(4) . . ?
C36 C33 H33 108.8 . . ?
N6 C34 H34 109.2 . . ?
N6 C34 C40 101.4(4) . . ?
N6 C34 C88 116.7(5) . . ?
C40 C34 H34 109.2 . . ?
C40 C34 C88 110.7(5) . . ?
C88 C34 H34 109.2 . . ?
C32 C35 H35A 109.0 . . ?
C32 C35 H35B 109.0 . . ?
C32 C35 C38 112.8(4) . . ?
H35A C35 H35B 107.8 . . ?
C38 C35 H35A 109.0 . . ?
C38 C35 H35B 109.0 . . ?
C11 O9 C97 105.4(10) . . ?
C33 C36 H36A 110.1 . . ?
C33 C36 H36B 110.1 . . ?
C33 C36 C39 107.8(4) . . ?
H36A C36 H36B 108.5 . . ?
C39 C36 H36A 110.1 . . ?
C39 C36 H36B 110.1 . . ?
O2 C37 H37A 109.5 . . ?
O2 C37 H37B 109.5 . . ?
O2 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C18 C38 C35 108.4(4) . . ?
C18 C38 H38A 110.0 . . ?
C18 C38 H38B 110.0 . . ?
C35 C38 H38A 110.0 . . ?
C35 C38 H38B 110.0 . . ?
H38A C38 H38B 108.4 . . ?
C14 C39 C36 112.6(4) . . ?
C14 C39 H39A 109.1 . . ?
C14 C39 H39B 109.1 . . ?
C36 C39 H39A 109.1 . . ?
C36 C39 H39B 109.1 . . ?
H39A C39 H39B 107.8 . . ?
N5 C40 C34 101.2(4) . . ?
N5 C40 H40 108.5 . . ?
N5 C40 C91 117.8(6) . . ?
C34 C40 H40 108.5 . . ?
C34 C40 C91 112.0(5) . . ?
C91 C40 H40 108.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C98 C41 H41A 109.5 . . ?
C98 C41 H41B 109.5 . . ?
C98 C41 H41C 109.5 . . ?
C48 O10 C102 117.1(9) . . ?
O4 C42 C22 122.5(6) . . ?
C71 C42 O4 117.6(5) . . ?
C71 C42 C22 119.8(6) . . ?
N8 C43 H43A 110.4 . . ?
N8 C43 H43B 110.4 . . ?
N12 C43 N8 106.7(5) . . ?
N12 C43 H43A 110.4 . . ?
N12 C43 H43B 110.4 . . ?
H43A C43 H43B 108.6 . . ?
C16 C44 C32 107.8(4) . . ?
C16 C44 H44A 110.1 . . ?
C16 C44 H44B 110.1 . . ?
C32 C44 H44A 110.1 . . ?
C32 C44 H44B 110.1 . . ?
H44A C44 H44B 108.5 . . ?
C68 O11 C103 119.0(9) . . ?
C28 C45 H45A 110.1 . . ?
C28 C45 H45B 110.1 . . ?
C28 C45 C73 108.0(5) . . ?
H45A C45 H45B 108.4 . . ?
C73 C45 H45A 110.1 . . ?
C73 C45 H45B 110.1 . . ?
C47 C46 H46 120.0 . . ?
C47 C46 C51 120.0 . . ?
C51 C46 H46 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 C58 119.4(5) . . ?
C48 C47 C58 120.6(5) . . ?
C141 C47 C58 120.1(8) . . ?
C141 C47 C142 120.1(9) . . ?
C142 C47 C58 119.8(7) . . ?
O10 C48 C47 117.6(6) . . ?
O10 C48 C49 122.4(6) . . ?
C49 C48 C47 120.0 . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C50 C12 121.2(3) . . ?
C51 C50 C12 118.8(3) . . ?
C51 C50 C49 120.0 . . ?
C139 C50 C12 120.9(7) . . ?
C139 C50 C140 118.6(9) . . ?
C140 C50 C12 120.5(7) . . ?
C46 C51 O7 125.8(6) . . ?
C50 C51 O7 114.1(6) . . ?
C50 C51 C46 120.0 . . ?
C31 C52 H52A 110.2 . . ?
C31 C52 H52B 110.2 . . ?
C31 C52 C80 107.5(5) . . ?
H52A C52 H52B 108.5 . . ?
C80 C52 H52A 110.2 . . ?
C80 C52 H52B 110.2 . . ?
O1 C53 H53A 109.5 . . ?
O1 C53 H53B 109.5 . . ?
O1 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N11 C54 H54A 109.1 . . ?
N11 C54 H54B 109.1 . . ?
N11 C54 C82 112.6(5) . . ?
H54A C54 H54B 107.8 . . ?
C82 C54 H54A 109.1 . . ?
C82 C54 H54B 109.1 . . ?
C27 C55 H55A 110.4 . . ?
C27 C55 H55B 110.4 . . ?
C27 C55 C79 106.8(5) . . ?
H55A C55 H55B 108.6 . . ?
C79 C55 H55A 110.4 . . ?
C79 C55 H55B 110.4 . . ?
N5 C56 N6 107.9(4) . . ?
N5 C56 H56A 110.1 . . ?
N5 C56 H56B 110.1 . . ?
N6 C56 H56A 110.1 . . ?
N6 C56 H56B 110.1 . . ?
H56A C56 H56B 108.4 . . ?
C26 C57 H57A 108.9 . . ?
C26 C57 H57B 108.9 . . ?
C26 C57 C73 113.6(5) . . ?
H57A C57 H57B 107.7 . . ?
C73 C57 H57A 108.9 . . ?
C73 C57 H57B 108.9 . . ?
N5 C58 C47 114.2(5) . . ?
N5 C58 H58A 108.7 . . ?
N5 C58 H58B 108.7 . . ?
C47 C58 H58A 108.7 . . ?
C47 C58 H58B 108.7 . . ?
H58A C58 H58B 107.6 . . ?
N9 C59 C9 113.5(4) . . ?
N9 C59 H59A 108.9 . . ?
N9 C59 H59B 108.9 . . ?
C9 C59 H59A 108.9 . . ?
C9 C59 H59B 108.9 . . ?
H59A C59 H59B 107.7 . . ?
N2 C60 N4 107.0(5) . . ?
N2 C60 H60A 110.3 . . ?
N2 C60 H60B 110.3 . . ?
N4 C60 H60A 110.3 . . ?
N4 C60 H60B 110.3 . . ?
H60A C60 H60B 108.6 . . ?
C84 O12 C99 107.6(9) . . ?
N3 C61 H61A 110.4 . . ?
N3 C61 H61B 110.4 . . ?
N7 C61 N3 106.7(4) . . ?
N7 C61 H61A 110.4 . . ?
N7 C61 H61B 110.4 . . ?
H61A C61 H61B 108.6 . . ?
N1 C62 C4 113.6(4) . . ?
N1 C62 H62A 108.8 . . ?
N1 C62 H62B 108.8 . . ?
C4 C62 H62A 108.8 . . ?
C4 C62 H62B 108.8 . . ?
H62A C62 H62B 107.7 . . ?
N12 C63 H63 105.0 . . ?
N12 C63 C92 107.3(7) . . ?
N12 C63 C106 118.4(11) . . ?
C92 C63 H63 105.0 . . ?
C106 C63 H63 105.0 . . ?
C106 C63 C92 114.8(10) . . ?
O3 C64 H64A 109.5 . . ?
O3 C64 H64B 109.5 . . ?
O3 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 O8 123.6(5) . . ?
C66 C65 C70 120.0 . . ?
C70 C65 O8 116.4(5) . . ?
C65 C66 H66 120.0 . . ?
C65 C66 C67 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C67 C29 121.2(3) . . ?
C66 C67 C68 120.0 . . ?
C68 C67 C29 118.8(3) . . ?
C117 C67 C29 120.2(7) . . ?
C117 C67 C118 122.9(9) . . ?
C118 C67 C29 116.9(7) . . ?
O11 C68 C67 120.2(5) . . ?
O11 C68 C69 119.7(5) . . ?
C69 C68 C67 120.0 . . ?
C68 C69 H69 120.0 . . ?
C68 C69 C70 120.0 . . ?
C70 C69 H69 120.0 . . ?
C65 C70 C89 121.4(4) . . ?
C69 C70 C65 120.0 . . ?
C69 C70 C89 118.6(4) . . ?
C116 C70 C89 122.6(7) . . ?
C116 C70 C119 117.4(9) . . ?
C119 C70 C89 120.0(7) . . ?
C21 C71 C87 119.4(7) . . ?
C42 C71 C21 119.4(5) . . ?
C42 C71 C87 121.2(6) . . ?
N10 C72 C17 112.2(5) . . ?
N10 C72 H72A 109.2 . . ?
N10 C72 H72B 109.2 . . ?
C17 C72 H72A 109.2 . . ?
C17 C72 H72B 109.2 . . ?
H72A C72 H72B 107.9 . . ?
C45 C73 C57 111.9(5) . . ?
C45 C73 H73A 109.2 . . ?
C45 C73 H73B 109.2 . . ?
C57 C73 H73A 109.2 . . ?
C57 C73 H73B 109.2 . . ?
H73A C73 H73B 107.9 . . ?
N10 C74 H74A 110.5 . . ?
N10 C74 H74B 110.5 . . ?
N11 C74 N10 106.1(5) . . ?
N11 C74 H74A 110.5 . . ?
N11 C74 H74B 110.5 . . ?
H74A C74 H74B 108.7 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C94 C75 H75A 109.5 . . ?
C94 C75 H75B 109.5 . . ?
C94 C75 H75C 109.5 . . ?
O4 C76 H76A 109.5 . . ?
O4 C76 H76B 109.5 . . ?
O4 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N1 C77 H77A 110.2 . . ?
N1 C77 H77B 110.2 . . ?
N9 C77 N1 107.6(4) . . ?
N9 C77 H77A 110.2 . . ?
N9 C77 H77B 110.2 . . ?
H77A C77 H77B 108.5 . . ?
N12 C78 H78A 109.1 . . ?
N12 C78 H78B 109.1 . . ?
N12 C78 C85 112.3(6) . . ?
H78A C78 H78B 107.9 . . ?
C85 C78 H78A 109.1 . . ?
C85 C78 H78B 109.1 . . ?
C55 C79 H79A 109.0 . . ?
C55 C79 H79B 109.0 . . ?
H79A C79 H79B 107.8 . . ?
C80 C79 C55 113.1(6) . . ?
C80 C79 H79A 109.0 . . ?
C80 C79 H79B 109.0 . . ?
C52 C80 H80A 109.0 . . ?
C52 C80 H80B 109.0 . . ?
C79 C80 C52 113.0(6) . . ?
C79 C80 H80A 109.0 . . ?
C79 C80 H80B 109.0 . . ?
H80A C80 H80B 107.8 . . ?
C82 C81 O6 123.6(6) . . ?
C82 C81 C86 120.0 . . ?
C86 C81 O6 116.4(6) . . ?
C81 C82 C54 119.6(5) . . ?
C83 C82 C54 120.4(5) . . ?
C83 C82 C81 120.0 . . ?
C134 C82 C54 121.0(8) . . ?
C134 C82 C135 119.2(11) . . ?
C135 C82 C54 119.8(9) . . ?
C82 C83 H83 120.0 . . ?
C84 C83 C82 120.0 . . ?
C84 C83 H83 120.0 . . ?
O12 C84 C83 127.8(6) . . ?
O12 C84 C85 112.2(6) . . ?
C85 C84 C83 120.0 . . ?
C84 C85 C78 120.3(6) . . ?
C84 C85 C86 120.0 . . ?
C86 C85 C78 119.7(6) . . ?
C133 C85 C78 120.3(10) . . ?
C133 C85 C136 120.1(11) . . ?
C136 C85 C78 119.6(8) . . ?
C81 C86 H86 120.0 . . ?
C85 C86 C81 120.0 . . ?
C85 C86 H86 120.0 . . ?
N2 C87 C71 111.5(5) . . ?
N2 C87 H87A 109.3 . . ?
N2 C87 H87B 109.3 . . ?
C71 C87 H87A 109.3 . . ?
C71 C87 H87B 109.3 . . ?
H87A C87 H87B 108.0 . . ?
C34 C88 H88A 110.2 . . ?
C34 C88 H88B 110.2 . . ?
H88A C88 H88B 108.5 . . ?
C96 C88 C34 107.4(6) . . ?
C96 C88 H88A 110.2 . . ?
C96 C88 H88B 110.2 . . ?
N8 C89 C70 113.9(5) . . ?
N8 C89 H89A 108.8 . . ?
N8 C89 H89B 108.8 . . ?
C70 C89 H89A 108.8 . . ?
C70 C89 H89B 108.8 . . ?
H89A C89 H89B 107.7 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C95 C90 H90A 109.5 . . ?
C95 C90 H90B 109.5 . . ?
C95 C90 H90C 109.5 . . ?
C40 C91 H91A 110.5 . . ?
C40 C91 H91B 110.5 . . ?
C40 C91 C93 106.3(7) . . ?
H91A C91 H91B 108.7 . . ?
C93 C91 H91A 110.5 . . ?
C93 C91 H91B 110.5 . . ?
N8 C92 C63 99.4(7) . . ?
N8 C92 H92 109.0 . . ?
N8 C92 C107 114.7(10) . . ?
C63 C92 H92 109.0 . . ?
C63 C92 C107 115.3(9) . . ?
C107 C92 H92 109.0 . . ?
C91 C93 H93A 109.8 . . ?
C91 C93 H93B 109.8 . . ?
H93A C93 H93B 108.2 . . ?
C96 C93 C91 109.5(10) . . ?
C96 C93 H93A 109.8 . . ?
C96 C93 H93B 109.8 . . ?
C75 C94 H94A 108.1 . . ?
C75 C94 H94B 108.1 . . ?
C75 C94 C98 116.6(11) . . ?
H94A C94 H94B 107.3 . . ?
C98 C94 H94A 108.1 . . ?
C98 C94 H94B 108.1 . . ?
C90 C95 H95A 108.8 . . ?
C90 C95 H95B 108.8 . . ?
H95A C95 H95B 107.7 . . ?
C105 C95 C90 113.8(10) . . ?
C105 C95 H95A 108.8 . . ?
C105 C95 H95B 108.8 . . ?
C88 C96 C93 111.1(8) . . ?
C88 C96 H96A 109.4 . . ?
C88 C96 H96B 109.4 . . ?
C93 C96 H96A 109.4 . . ?
C93 C96 H96B 109.4 . . ?
H96A C96 H96B 108.0 . . ?
O9 C97 H97A 109.5 . . ?
O9 C97 H97B 109.5 . . ?
O9 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C41 C98 H98 101.3 . . ?
Cl2 C98 C41 107.5(8) . . ?
Cl2 C98 C94 124.6(11) . . ?
Cl2 C98 H98 101.3 . . ?
C94 C98 C41 116.5(10) . . ?
C94 C98 H98 101.3 . . ?
O12 C99 H99A 109.5 . . ?
O12 C99 H99B 109.5 . . ?
O12 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
O8 C100 H10A 109.5 . . ?
O8 C100 H10B 109.5 . . ?
O8 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
O7 C101 H10O 109.5 . . ?
O7 C101 H10P 109.5 . . ?
O7 C101 H10Q 109.5 . . ?
H10O C101 H10P 109.5 . . ?
H10O C101 H10Q 109.5 . . ?
H10P C101 H10Q 109.5 . . ?
O10 C102 H10R 109.5 . . ?
O10 C102 H10S 109.5 . . ?
O10 C102 H10T 109.5 . . ?
H10R C102 H10S 109.5 . . ?
H10R C102 H10T 109.5 . . ?
H10S C102 H10T 109.5 . . ?
O11 C103 H10D 109.5 . . ?
O11 C103 H10E 109.5 . . ?
O11 C103 H10F 109.5 . . ?
H10D C103 H10E 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
O5 C104 H10U 109.5 . . ?
O5 C104 H10V 109.5 . . ?
O5 C104 H10W 109.5 . . ?
H10U C104 H10V 109.5 . . ?
H10U C104 H10W 109.5 . . ?
H10V C104 H10W 109.5 . . ?
Cl1 C105 C1 106.0(8) . . ?
Cl1 C105 C95 119.4(9) . . ?
Cl1 C105 H105 102.2 . . ?
C1 C105 H105 102.2 . . ?
C95 C105 C1 121.5(9) . . ?
C95 C105 H105 102.2 . . ?
C63 C106 H10G 110.5 . . ?
C63 C106 H10H 110.5 . . ?
C63 C106 C109 106.3(10) . . ?
H10G C106 H10H 108.7 . . ?
C109 C106 H10G 110.5 . . ?
C109 C106 H10H 110.5 . . ?
C92 C107 H10I 111.0 . . ?
C92 C107 H10J 111.0 . . ?
C92 C107 C108 104.0(10) . . ?
H10I C107 H10J 109.0 . . ?
C108 C107 H10I 111.0 . . ?
C108 C107 H10J 111.0 . . ?
C107 C108 H10K 108.4 . . ?
C107 C108 H10L 108.4 . . ?
C107 C108 C109 115.6(9) . . ?
H10K C108 H10L 107.4 . . ?
C109 C108 H10K 108.4 . . ?
C109 C108 H10L 108.4 . . ?
C106 C109 C108 123.8(10) . . ?
C106 C109 H10M 106.4 . . ?
C106 C109 H10N 106.4 . . ?
C108 C109 H10M 106.4 . . ?
C108 C109 H10N 106.4 . . ?
H10M C109 H10N 106.5 . . ?
O6 C110 H11A 109.5 . . ?
O6 C110 H11B 109.5 . . ?
O6 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
H11G C111 H11H 108.5 . . ?
C112 C111 H11G 110.2 . . ?
C112 C111 H11H 110.2 . . ?
C113 C111 H11G 110.2 . . ?
C113 C111 H11H 110.2 . . ?
C113 C111 C112 107.6(12) . . ?
C111 C112 H11I 109.5 . . ?
C111 C112 H11J 109.5 . . ?
C111 C112 H11K 109.5 . . ?
H11I C112 H11J 109.5 . . ?
H11I C112 H11K 109.5 . . ?
H11J C112 H11K 109.5 . . ?
C111 C113 H113 108.4 . . ?
C111 C113 C114 113.7(11) . . ?
C111 C113 Cl3 112.1(11) . . ?
C114 C113 H113 108.4 . . ?
C114 C113 Cl3 105.7(10) . . ?
Cl3 C113 H113 108.4 . . ?
C113 C114 H11L 109.5 . . ?
C113 C114 H11M 109.5 . . ?
C113 C114 H11N 109.5 . . ?
H11L C114 H11M 109.5 . . ?
H11L C114 H11N 109.5 . . ?
H11M C114 H11N 109.5 . . ?
C116 O13 C115 105.4(11) . . ?
O13 C115 H11D 109.5 . . ?
O13 C115 H11E 109.5 . . ?
O13 C115 H11F 109.5 . . ?
H11D C115 H11E 109.5 . . ?
H11D C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
O13 C116 C70 116.3(10) . . ?
O13 C116 C117 122.3(10) . . ?
C117 C116 C70 121.3(10) . . ?
C67 C117 C116 119.5(10) . . ?
C67 C117 H117 120.3 . . ?
C116 C117 H117 120.3 . . ?
C67 C118 C119 117.8(10) . . ?
C67 C118 O14 113.3(10) . . ?
C119 C118 O14 129.0(10) . . ?
C70 C119 H119 119.5 . . ?
C118 C119 C70 121.0(10) . . ?
C118 C119 H119 119.5 . . ?
C120 O14 C118 118.3(13) . . ?
O14 C120 H12A 109.5 . . ?
O14 C120 H12B 109.5 . . ?
O14 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C6 C121 H121 120.1 . . ?
C6 C121 C122 119.8(11) . . ?
C122 C121 H121 120.1 . . ?
C9 C122 C121 121.6(11) . . ?
C9 C122 O16 115.9(12) . . ?
O16 C122 C121 122.3(13) . . ?
C9 C123 H123 119.9 . . ?
C9 C123 C124 120.3(11) . . ?
C124 C123 H123 119.9 . . ?
C123 C124 C6 119.2(11) . . ?
O15 C124 C6 119.3(9) . . ?
O15 C124 C123 121.4(10) . . ?
C124 O15 C125 106.9(11) . . ?
O15 C125 H12H 109.5 . . ?
O15 C125 H12I 109.5 . . ?
O15 C125 H12J 109.5 . . ?
H12H C125 H12I 109.5 . . ?
H12H C125 H12J 109.5 . . ?
H12I C125 H12J 109.5 . . ?
C126 O16 C122 115.8(16) . . ?
O16 C126 H12K 109.5 . . ?
O16 C126 H12L 109.5 . . ?
O16 C126 H12M 109.5 . . ?
H12K C126 H12L 109.5 . . ?
H12K C126 H12M 109.5 . . ?
H12L C126 H12M 109.5 . . ?
N8 C127 H127 112.2 . . ?
N8 C127 C132 114.2(13) . . ?
C128 C127 N8 101.6(14) . . ?
C128 C127 H127 112.2 . . ?
C128 C127 C132 103.6(12) . . ?
C132 C127 H127 112.2 . . ?
N12 C128 C127 87.5(11) . . ?
N12 C128 H128 90.7 . . ?
N12 C128 C129 155.6(18) . . ?
C127 C128 H128 90.7 . . ?
C127 C128 C129 116.8(14) . . ?
C129 C128 H128 90.7 . . ?
C128 C129 H12D 107.5 . . ?
C128 C129 H12E 107.5 . . ?
H12D C129 H12E 107.0 . . ?
C130 C129 C128 119.3(15) . . ?
C130 C129 H12D 107.5 . . ?
C130 C129 H12E 107.5 . . ?
C129 C130 H13A 109.5 . . ?
C129 C130 H13B 109.5 . . ?
C129 C130 C131 110.9(15) . . ?
H13A C130 H13B 108.0 . . ?
C131 C130 H13A 109.5 . . ?
C131 C130 H13B 109.5 . . ?
C130 C131 H13C 113.6 . . ?
C130 C131 H13D 113.6 . . ?
H13C C131 H13D 110.9 . . ?
C132 C131 C130 90.3(14) . . ?
C132 C131 H13C 113.6 . . ?
C132 C131 H13D 113.6 . . ?
C127 C132 H13E 109.9 . . ?
C127 C132 H13F 109.9 . . ?
C131 C132 C127 109.0(14) . . ?
C131 C132 H13E 109.9 . . ?
C131 C132 H13F 109.9 . . ?
H13E C132 H13F 108.3 . . ?
C134 O17 C138 110.7(14) . . ?
C136 O18 C137 109.3(15) . . ?
C85 C133 H133 120.4 . . ?
C85 C133 C134 119.1(16) . . ?
C134 C133 H133 120.4 . . ?
C82 C134 O17 110.6(15) . . ?
C82 C134 C133 123.3(15) . . ?
O17 C134 C133 125.9(16) . . ?
C82 C135 H135 120.3 . . ?
C136 C135 C82 119.5(16) . . ?
C136 C135 H135 120.3 . . ?
C85 C136 O18 124.1(13) . . ?
C135 C136 C85 118.7(14) . . ?
C135 C136 O18 117.2(14) . . ?
O18 C137 H13G 109.5 . . ?
O18 C137 H13H 109.5 . . ?
O18 C137 H13I 109.5 . . ?
H13G C137 H13H 109.5 . . ?
H13G C137 H13I 109.5 . . ?
H13H C137 H13I 109.5 . . ?
O17 C138 H13J 109.5 . . ?
O17 C138 H13K 109.5 . . ?
O17 C138 H13L 109.5 . . ?
H13J C138 H13K 109.5 . . ?
H13J C138 H13L 109.5 . . ?
H13K C138 H13L 109.5 . . ?
C143 O19 C139 120.0(16) . . ?
C142 O20 C144 115.7(13) . . ?
C50 C139 O19 117.4(12) . . ?
C50 C139 C141 122.4(12) . . ?
O19 C139 C141 120.1(12) . . ?
C50 C140 H140 119.9 . . ?
C50 C140 C142 120.1(12) . . ?
C142 C140 H140 119.9 . . ?
C47 C141 C139 119.3(13) . . ?
C47 C141 H141 120.4 . . ?
C139 C141 H141 120.4 . . ?
O20 C142 C47 116.3(11) . . ?
O20 C142 C140 124.2(12) . . ?
C140 C142 C47 119.4(12) . . ?
O19 C143 H14C 109.5 . . ?
O19 C143 H14D 109.5 . . ?
O19 C143 H14E 109.5 . . ?
H14C C143 H14D 109.5 . . ?
H14C C143 H14E 109.5 . . ?
H14D C143 H14E 109.5 . . ?
O20 C144 H14F 109.5 . . ?
O20 C144 H14G 109.5 . . ?
O20 C144 H14H 109.5 . . ?
H14F C144 H14G 109.5 . . ?
H14F C144 H14H 109.5 . . ?
H14G C144 H14H 109.5 . . ?
Cl4 C145 H145 105.0 . . ?
C146 C145 Cl4 117(2) . . ?
C146 C145 H145 105.0 . . ?
C146 C145 C147 108(3) . . ?
C147 C145 Cl4 115(2) . . ?
C147 C145 H145 105.0 . . ?
C145 C146 H14I 109.5 . . ?
C145 C146 H14J 109.5 . . ?
C145 C146 H14K 109.5 . . ?
H14I C146 H14J 109.5 . . ?
H14I C146 H14K 109.5 . . ?
H14J C146 H14K 109.5 . . ?
C145 C147 H14L 110.2 . . ?
C145 C147 H14M 110.2 . . ?
C145 C147 C148 108(3) . . ?
H14L C147 H14M 108.5 . . ?
C148 C147 H14L 110.2 . . ?
C148 C147 H14M 110.2 . . ?
C147 C148 H14N 106.3 . . ?
C147 C148 H14O 112.1 . . ?
C147 C148 H14P 109.9 . . ?
H14N C148 H14O 109.5 . . ?
H14N C148 H14P 109.5 . . ?
H14O C148 H14P 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C5 C15 C2 -179.6(4) . . . . ?
O2 C13 C17 C22 178.8(5) . . . . ?
O2 C13 C17 C72 -3.2(7) . . . . ?
O2 C13 C21 C71 179.9(5) . . . . ?
O3 C3 C25 C4 179.1(4) . . . . ?
N1 C16 C18 N9 -44.5(4) . . . . ?
N1 C16 C18 C38 -169.9(4) . . . . ?
N1 C16 C44 C32 -175.1(4) . . . . ?
N2 C28 C45 C73 -175.0(5) . . . . ?
N3 C30 C33 N7 -44.5(4) . . . . ?
N3 C30 C33 C36 -170.1(4) . . . . ?
N4 C19 C26 C57 -174.2(5) . . . . ?
N4 C19 C28 N2 -45.4(5) . . . . ?
N4 C19 C28 C45 -171.2(4) . . . . ?
N4 C29 C67 C66 -5.0(8) . . . . ?
N4 C29 C67 C68 175.9(6) . . . . ?
N4 C29 C67 C117 -23.7(9) . . . . ?
N4 C29 C67 C118 158.5(10) . . . . ?
N5 C40 C91 C93 -176.8(8) . . . . ?
N6 C34 C40 N5 -46.5(5) . . . . ?
N6 C34 C40 C91 -172.9(7) . . . . ?
N6 C34 C88 C96 -174.3(7) . . . . ?
N7 C12 C50 C49 -8.0(8) . . . . ?
N7 C12 C50 C51 173.3(6) . . . . ?
N7 C12 C50 C139 155.9(13) . . . . ?
N7 C12 C50 C140 -26.5(14) . . . . ?
N7 C33 C36 C39 -174.9(4) . . . . ?
O4 C42 C71 C21 179.6(5) . . . . ?
O4 C42 C71 C87 -1.5(8) . . . . ?
N8 C92 C107 C108 -173.9(8) . . . . ?
N8 C127 C128 N12 -61.2(18) . . . . ?
N8 C127 C128 C129 121(2) . . . . ?
N8 C127 C132 C131 -171.9(11) . . . . ?
N9 C18 C38 C35 -174.2(4) . . . . ?
C2 C3 C25 C4 1.1(7) . . . . ?
C3 C2 C15 C5 0.5(6) . . . . ?
C3 C2 C20 N3 144.8(4) . . . . ?
C4 C5 C15 C2 0.3(7) . . . . ?
C5 C4 C25 C3 -0.4(7) . . . . ?
C5 C4 C62 N1 161.6(4) . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C6 C7 C8 O5 177.2(15) . . . . ?
C6 C11 O9 C97 -146.0(12) . . . . ?
C6 C121 C122 C9 2(2) . . . . ?
C6 C121 C122 O16 -173.1(18) . . . . ?
C6 C124 O15 C125 127.7(17) . . . . ?
C7 C6 C11 C10 0.0 . . . . ?
C7 C6 C11 O9 179.0(13) . . . . ?
C7 C6 C24 N6 -13.7(9) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C7 C8 C9 C59 176.9(4) . . . . ?
C7 C8 O5 C104 49(3) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C8 C9 C59 N9 128.3(8) . . . . ?
C9 C8 O5 C104 -134(2) . . . . ?
C9 C10 C11 C6 0.0 . . . . ?
C9 C10 C11 O9 -178.8(15) . . . . ?
C9 C122 O16 C126 -167(2) . . . . ?
C9 C123 C124 C6 -2.4(14) . . . . ?
C9 C123 C124 O15 179.6(17) . . . . ?
C10 C9 C59 N9 -54.8(9) . . . . ?
C10 C11 O9 C97 32.8(15) . . . . ?
C11 C6 C7 C8 0.0 . . . . ?
C11 C6 C24 N6 170.0(7) . . . . ?
C12 N7 C33 C30 162.5(4) . . . . ?
C12 N7 C33 C36 -76.1(6) . . . . ?
C12 N7 C61 N3 -145.2(5) . . . . ?
C12 C50 C51 O7 -5.0(11) . . . . ?
C12 C50 C51 C46 178.8(4) . . . . ?
C12 C50 C139 O19 2(3) . . . . ?
C12 C50 C139 C141 179.0(14) . . . . ?
C12 C50 C140 C142 -178.1(13) . . . . ?
C13 C17 C22 C42 0.0(8) . . . . ?
C13 C17 C72 N10 163.9(5) . . . . ?
C13 C21 C71 C42 2.6(8) . . . . ?
C13 C21 C71 C87 -176.4(5) . . . . ?
N10 C31 C52 C80 -173.0(5) . . . . ?
C14 C23 C30 N3 -175.1(4) . . . . ?
C14 C23 C30 C33 -58.1(5) . . . . ?
O5 C8 C9 C10 -177.2(15) . . . . ?
O5 C8 C9 C59 -0.3(15) . . . . ?
C15 C2 C3 O3 -179.1(4) . . . . ?
C15 C2 C3 C25 -1.1(7) . . . . ?
C15 C2 C20 N3 -36.8(6) . . . . ?
O6 C81 C82 C54 1.4(10) . . . . ?
O6 C81 C82 C83 -177.7(10) . . . . ?
O6 C81 C86 C85 177.8(9) . . . . ?
C16 N1 C62 C4 171.6(4) . . . . ?
C16 N1 C77 N9 -13.1(7) . . . . ?
C16 C18 C38 C35 -58.3(5) . . . . ?
C17 C13 C21 C71 0.0(7) . . . . ?
C17 C22 C42 O4 179.0(5) . . . . ?
C17 C22 C42 C71 2.6(8) . . . . ?
N11 C27 C31 N10 -43.5(5) . . . . ?
N11 C27 C31 C52 -168.5(4) . . . . ?
N11 C27 C55 C79 -178.6(6) . . . . ?
N11 C54 C82 C81 147.2(6) . . . . ?
N11 C54 C82 C83 -33.7(8) . . . . ?
N11 C54 C82 C134 162.7(12) . . . . ?
N11 C54 C82 C135 -19.6(12) . . . . ?
C18 N9 C59 C9 171.6(5) . . . . ?
C18 N9 C77 N1 -15.6(7) . . . . ?
C18 C16 C44 C32 -59.7(5) . . . . ?
N12 C63 C92 N8 -32.9(13) . . . . ?
N12 C63 C92 C107 -156.0(10) . . . . ?
N12 C63 C106 C109 -176.0(10) . . . . ?
N12 C78 C85 C84 162.3(7) . . . . ?
N12 C78 C85 C86 -19.2(11) . . . . ?
N12 C78 C85 C133 -33.4(18) . . . . ?
N12 C78 C85 C136 148.2(15) . . . . ?
N12 C128 C129 C130 -156(6) . . . . ?
C19 N4 C29 C67 167.0(4) . . . . ?
C19 N4 C60 N2 -9.9(7) . . . . ?
C19 C26 C57 C73 52.9(8) . . . . ?
C19 C28 C45 C73 -59.3(6) . . . . ?
C20 N3 C30 C23 -84.4(5) . . . . ?
C20 N3 C30 C33 154.0(4) . . . . ?
C20 N3 C61 N7 -130.2(5) . . . . ?
C20 C2 C3 O3 -0.6(6) . . . . ?
C20 C2 C3 C25 177.3(4) . . . . ?
C20 C2 C15 C5 -178.0(4) . . . . ?
C21 C13 C17 C22 -1.3(7) . . . . ?
C21 C13 C17 C72 176.6(5) . . . . ?
C21 C71 C87 N2 -55.2(9) . . . . ?
C22 C17 C72 N10 -18.2(8) . . . . ?
C22 C42 C71 C21 -3.8(8) . . . . ?
C22 C42 C71 C87 175.1(5) . . . . ?
C23 C14 C39 C36 -52.8(6) . . . . ?
C23 C30 C33 N7 -170.7(4) . . . . ?
C23 C30 C33 C36 63.7(5) . . . . ?
C24 N6 C34 C40 163.7(5) . . . . ?
C24 N6 C34 C88 -76.0(6) . . . . ?
C24 N6 C56 N5 -141.9(5) . . . . ?
C24 C6 C7 C8 -176.3(4) . . . . ?
C24 C6 C11 C10 176.4(4) . . . . ?
C24 C6 C11 O9 -4.6(13) . . . . ?
C24 C6 C121 C122 -177.0(12) . . . . ?
C24 C6 C124 C123 177.5(8) . . . . ?
C24 C6 C124 O15 -4.5(16) . . . . ?
C25 C4 C5 O1 179.6(4) . . . . ?
C25 C4 C5 C15 -0.3(7) . . . . ?
C25 C4 C62 N1 -19.3(7) . . . . ?
C26 C19 C28 N2 -170.8(5) . . . . ?
C26 C19 C28 C45 63.4(6) . . . . ?
C26 C57 C73 C45 -53.8(9) . . . . ?
C27 N11 C54 C82 170.9(5) . . . . ?
C27 N11 C74 N10 -1.8(7) . . . . ?
C27 C31 C52 C80 -58.1(6) . . . . ?
C27 C55 C79 C80 52.7(8) . . . . ?
C28 N2 C60 N4 -19.0(7) . . . . ?
C28 N2 C87 C71 175.8(6) . . . . ?
C28 C19 C26 C57 -57.3(6) . . . . ?
C28 C45 C73 C57 54.2(8) . . . . ?
O8 C65 C66 C67 -178.6(12) . . . . ?
O8 C65 C70 C69 178.7(12) . . . . ?
O8 C65 C70 C89 -2.7(12) . . . . ?
C29 N4 C19 C26 -80.1(6) . . . . ?
C29 N4 C19 C28 157.6(4) . . . . ?
C29 N4 C60 N2 -134.0(6) . . . . ?
C29 C67 C68 O11 -3.8(12) . . . . ?
C29 C67 C68 C69 179.2(4) . . . . ?
C29 C67 C117 C116 -180.0(12) . . . . ?
C29 C67 C118 C119 178.4(13) . . . . ?
C29 C67 C118 O14 -0.8(17) . . . . ?
C30 N3 C20 C2 174.3(4) . . . . ?
C30 N3 C61 N7 -6.4(7) . . . . ?
C30 C33 C36 C39 -59.2(5) . . . . ?
C31 N10 C72 C17 165.7(5) . . . . ?
C31 N10 C74 N11 -25.6(7) . . . . ?
C31 C27 C55 C79 -59.6(7) . . . . ?
C31 C52 C80 C79 52.8(7) . . . . ?
C32 C35 C38 C18 52.4(6) . . . . ?
C33 N7 C12 C50 165.6(4) . . . . ?
C33 N7 C61 N3 -22.1(7) . . . . ?
C33 C36 C39 C14 53.9(6) . . . . ?
C34 N6 C24 C6 165.0(4) . . . . ?
C34 N6 C56 N5 -15.5(6) . . . . ?
C34 C40 C91 C93 -60.1(11) . . . . ?
C34 C88 C96 C93 59.1(13) . . . . ?
C35 C32 C44 C16 54.0(6) . . . . ?
C37 O2 C13 C17 172.3(5) . . . . ?
C37 O2 C13 C21 -7.5(8) . . . . ?
C39 C14 C23 C30 53.2(5) . . . . ?
C40 N5 C56 N6 -13.7(6) . . . . ?
C40 N5 C58 C47 -179.7(6) . . . . ?
C40 C34 C88 C96 -59.1(8) . . . . ?
C40 C91 C93 C96 58.3(14) . . . . ?
O10 C48 C49 C50 177.3(12) . . . . ?
C42 C71 C87 N2 125.9(7) . . . . ?
C43 N8 C89 C70 -63.6(8) . . . . ?
C43 N8 C92 C63 21.5(11) . . . . ?
C43 N8 C92 C107 145.1(8) . . . . ?
C43 N8 C127 C128 49.6(14) . . . . ?
C43 N8 C127 C132 160.4(11) . . . . ?
C43 N12 C63 C92 31.9(12) . . . . ?
C43 N12 C63 C106 163.9(9) . . . . ?
C43 N12 C78 C85 -72.2(9) . . . . ?
C43 N12 C128 C127 51.2(18) . . . . ?
C43 N12 C128 C129 -133(7) . . . . ?
C44 C16 C18 N9 -170.0(4) . . . . ?
C44 C16 C18 C38 64.6(5) . . . . ?
C44 C32 C35 C38 -52.1(7) . . . . ?
O11 C68 C69 C70 -177.0(12) . . . . ?
C46 C47 C48 O10 -177.4(12) . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C46 C47 C58 N5 -51.9(10) . . . . ?
C47 C46 C51 O7 -175.8(13) . . . . ?
C47 C46 C51 C50 0.0 . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C48 C47 C58 N5 130.3(8) . . . . ?
C48 C49 C50 C12 -178.7(4) . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C49 C50 C51 O7 176.3(11) . . . . ?
C49 C50 C51 C46 0.0 . . . . ?
C50 C139 C141 C47 -1(3) . . . . ?
C50 C140 C142 C47 0(3) . . . . ?
C50 C140 C142 O20 -177.5(19) . . . . ?
C51 C46 C47 C48 0.0 . . . . ?
C51 C46 C47 C58 -177.8(5) . . . . ?
C53 O1 C5 C4 -173.4(5) . . . . ?
C53 O1 C5 C15 6.5(7) . . . . ?
C54 N11 C27 C31 147.4(5) . . . . ?
C54 N11 C27 C55 -88.4(7) . . . . ?
C54 N11 C74 N10 -122.6(5) . . . . ?
C54 C82 C83 C84 -179.1(5) . . . . ?
C54 C82 C134 O17 -3.5(19) . . . . ?
C54 C82 C134 C133 -179.5(15) . . . . ?
C54 C82 C135 C136 -179.2(14) . . . . ?
C55 C27 C31 N10 -169.7(5) . . . . ?
C55 C27 C31 C52 65.3(6) . . . . ?
C55 C79 C80 C52 -52.4(8) . . . . ?
C56 N5 C40 C34 36.7(6) . . . . ?
C56 N5 C40 C91 159.1(7) . . . . ?
C56 N5 C58 C47 -63.4(9) . . . . ?
C56 N6 C24 C6 -74.6(6) . . . . ?
C56 N6 C34 C40 38.2(6) . . . . ?
C56 N6 C34 C88 158.5(5) . . . . ?
C58 N5 C40 C34 158.0(6) . . . . ?
C58 N5 C40 C91 -79.6(9) . . . . ?
C58 N5 C56 N6 -135.4(6) . . . . ?
C58 C47 C48 O10 0.3(12) . . . . ?
C58 C47 C48 C49 177.8(5) . . . . ?
C58 C47 C141 C139 -177.1(14) . . . . ?
C58 C47 C142 O20 -5(2) . . . . ?
C58 C47 C142 C140 177.9(14) . . . . ?
C59 N9 C18 C16 158.3(5) . . . . ?
C59 N9 C18 C38 -81.1(6) . . . . ?
C59 N9 C77 N1 -138.6(5) . . . . ?
C59 C9 C10 C11 -177.0(4) . . . . ?
C59 C9 C122 C121 175.8(12) . . . . ?
C59 C9 C122 O16 -9(2) . . . . ?
C59 C9 C123 C124 -175.5(8) . . . . ?
C60 N2 C28 C19 39.6(6) . . . . ?
C60 N2 C28 C45 161.0(5) . . . . ?
C60 N2 C87 C71 -64.9(8) . . . . ?
C60 N4 C19 C26 156.3(5) . . . . ?
C60 N4 C19 C28 34.1(6) . . . . ?
C60 N4 C29 C67 -74.1(6) . . . . ?
O12 C84 C85 C78 1.3(10) . . . . ?
O12 C84 C85 C86 -177.2(9) . . . . ?
C61 N3 C20 C2 -66.6(6) . . . . ?
C61 N3 C30 C23 152.9(5) . . . . ?
C61 N3 C30 C33 31.2(5) . . . . ?
C61 N7 C12 C50 -76.8(6) . . . . ?
C61 N7 C33 C30 40.8(5) . . . . ?
C61 N7 C33 C36 162.2(5) . . . . ?
C62 N1 C16 C18 156.4(4) . . . . ?
C62 N1 C16 C44 -83.1(5) . . . . ?
C62 N1 C77 N9 -134.8(5) . . . . ?
C62 C4 C5 O1 -1.2(6) . . . . ?
C62 C4 C5 C15 178.9(5) . . . . ?
C62 C4 C25 C3 -179.5(5) . . . . ?
C63 N12 C43 N8 -17.9(9) . . . . ?
C63 N12 C78 C85 167.8(9) . . . . ?
C63 C92 C107 C108 -59.3(13) . . . . ?
C63 C106 C109 C108 30.4(17) . . . . ?
C64 O3 C3 C2 -110.7(6) . . . . ?
C64 O3 C3 C25 71.3(7) . . . . ?
C65 C66 C67 C29 -179.1(4) . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C65 C70 C89 N8 130.4(7) . . . . ?
C66 C65 C70 C69 0.0 . . . . ?
C66 C65 C70 C89 178.6(5) . . . . ?
C66 C67 C68 O11 177.0(12) . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C67 C118 C119 C70 1(2) . . . . ?
C67 C118 O14 C120 178.7(17) . . . . ?
C68 C69 C70 C65 0.0 . . . . ?
C68 C69 C70 C89 -178.7(5) . . . . ?
C69 C70 C89 N8 -51.0(9) . . . . ?
C70 C65 C66 C67 0.0 . . . . ?
C70 C116 C117 C67 3(2) . . . . ?
C72 N10 C31 C27 162.4(5) . . . . ?
C72 N10 C31 C52 -77.5(7) . . . . ?
C72 N10 C74 N11 -149.3(5) . . . . ?
C72 C17 C22 C42 -177.9(5) . . . . ?
C74 N10 C31 C27 42.3(6) . . . . ?
C74 N10 C31 C52 162.3(5) . . . . ?
C74 N10 C72 C17 -77.6(7) . . . . ?
C74 N11 C27 C31 28.0(6) . . . . ?
C74 N11 C27 C55 152.1(6) . . . . ?
C74 N11 C54 C82 -72.1(7) . . . . ?
C75 C94 C98 C41 74.4(17) . . . . ?
C75 C94 C98 Cl2 -146.9(15) . . . . ?
C76 O4 C42 C22 24.9(10) . . . . ?
C76 O4 C42 C71 -158.6(8) . . . . ?
C77 N1 C16 C18 35.0(5) . . . . ?
C77 N1 C16 C44 155.5(5) . . . . ?
C77 N1 C62 C4 -70.9(6) . . . . ?
C77 N9 C18 C16 36.8(5) . . . . ?
C77 N9 C18 C38 157.4(5) . . . . ?
C77 N9 C59 C9 -70.5(7) . . . . ?
C78 N12 C43 N8 -144.7(5) . . . . ?
C78 N12 C63 C92 157.3(10) . . . . ?
C78 N12 C63 C106 -70.7(13) . . . . ?
C78 N12 C128 C127 174.8(12) . . . . ?
C78 N12 C128 C129 -9(7) . . . . ?
C78 C85 C86 C81 -178.4(6) . . . . ?
C78 C85 C133 C134 -177.4(14) . . . . ?
C78 C85 C136 O18 -4(3) . . . . ?
C78 C85 C136 C135 178.6(13) . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
C82 C81 C86 C85 0.0 . . . . ?
C82 C83 C84 O12 176.7(11) . . . . ?
C82 C83 C84 C85 0.0 . . . . ?
C82 C135 C136 C85 0(3) . . . . ?
C82 C135 C136 O18 -177.7(17) . . . . ?
C83 C84 C85 C78 178.4(6) . . . . ?
C83 C84 C85 C86 0.0 . . . . ?
C84 C85 C86 C81 0.0 . . . . ?
C85 C133 C134 C82 -3(3) . . . . ?
C85 C133 C134 O17 -178(2) . . . . ?
C86 C81 C82 C54 179.1(5) . . . . ?
C86 C81 C82 C83 0.0 . . . . ?
C87 N2 C28 C19 164.1(5) . . . . ?
C87 N2 C28 C45 -74.5(7) . . . . ?
C87 N2 C60 N4 -142.8(5) . . . . ?
C88 C34 C40 N5 -170.9(5) . . . . ?
C88 C34 C40 C91 62.7(8) . . . . ?
C89 N8 C43 N12 -132.3(6) . . . . ?
C89 N8 C92 C63 149.9(9) . . . . ?
C89 N8 C92 C107 -86.5(10) . . . . ?
C89 N8 C127 C128 166.4(12) . . . . ?
C89 N8 C127 C132 -82.8(13) . . . . ?
C89 C70 C116 O13 -1(2) . . . . ?
C89 C70 C116 C117 176.9(12) . . . . ?
C89 C70 C119 C118 -178.6(13) . . . . ?
C90 C95 C105 Cl1 160.7(13) . . . . ?
C90 C95 C105 C1 -63.6(16) . . . . ?
C91 C93 C96 C88 -60.4(15) . . . . ?
C92 N8 C43 N12 -3.3(8) . . . . ?
C92 N8 C89 C70 168.3(8) . . . . ?
C92 C63 C106 C109 -47.5(14) . . . . ?
C92 C107 C108 C109 38.3(14) . . . . ?
C99 O12 C84 C83 26.3(12) . . . . ?
C99 O12 C84 C85 -156.8(10) . . . . ?
C100 O8 C65 C66 -36.7(14) . . . . ?
C100 O8 C65 C70 144.6(11) . . . . ?
C101 O7 C51 C46 -24.9(17) . . . . ?
C101 O7 C51 C50 159.1(13) . . . . ?
C102 O10 C48 C47 -175.1(14) . . . . ?
C102 O10 C48 C49 7.5(18) . . . . ?
C103 O11 C68 C67 171.6(11) . . . . ?
C103 O11 C68 C69 -11.4(15) . . . . ?
C106 C63 C92 N8 -166.7(9) . . . . ?
C106 C63 C92 C107 70.1(15) . . . . ?
C107 C108 C109 C106 -29.2(19) . . . . ?
C110 O6 C81 C82 -105.0(11) . . . . ?
C110 O6 C81 C86 77.2(10) . . . . ?
C112 C111 C113 C114 68.1(17) . . . . ?
C112 C111 C113 Cl3 -172.0(14) . . . . ?
O13 C116 C117 C67 -179.3(15) . . . . ?
C115 O13 C116 C70 -126.3(16) . . . . ?
C115 O13 C116 C117 55(2) . . . . ?
C116 C70 C89 N8 148.0(12) . . . . ?
C116 C70 C119 C118 -1(2) . . . . ?
C117 C67 C118 C119 0.7(18) . . . . ?
C117 C67 C118 O14 -178.5(13) . . . . ?
C118 C67 C117 C116 -2.3(16) . . . . ?
C119 C70 C89 N8 -34.1(14) . . . . ?
C119 C70 C116 O13 -179.4(16) . . . . ?
C119 C70 C116 C117 -1(2) . . . . ?
C119 C118 O14 C120 0(3) . . . . ?
O14 C118 C119 C70 179.9(18) . . . . ?
C121 C6 C24 N6 -30.1(12) . . . . ?
C121 C6 C124 C123 0.8(14) . . . . ?
C121 C6 C124 O15 178.8(15) . . . . ?
C121 C122 O16 C126 8(3) . . . . ?
C122 C9 C59 N9 144.0(12) . . . . ?
C122 C9 C123 C124 3.6(19) . . . . ?
C123 C9 C59 N9 -36.9(13) . . . . ?
C123 C9 C122 C121 -3(2) . . . . ?
C123 C9 C122 O16 171.8(16) . . . . ?
C123 C124 O15 C125 -54.3(16) . . . . ?
C124 C6 C24 N6 153.2(9) . . . . ?
C124 C6 C121 C122 0(2) . . . . ?
C127 N8 C43 N12 -15.8(8) . . . . ?
C127 N8 C89 C70 -169.5(9) . . . . ?
C127 C128 C129 C130 20(4) . . . . ?
C128 N12 C43 N8 -24.4(14) . . . . ?
C128 N12 C78 C85 168.0(16) . . . . ?
C128 C127 C132 C131 -62(2) . . . . ?
C128 C129 C130 C131 16(4) . . . . ?
C129 C130 C131 C132 -63(2) . . . . ?
C130 C131 C132 C127 94.6(16) . . . . ?
C132 C127 C128 N12 -179.9(15) . . . . ?
C132 C127 C128 C129 2(3) . . . . ?
C133 C85 C136 O18 178(2) . . . . ?
C133 C85 C136 C135 0(3) . . . . ?
C134 C82 C135 C136 -1.5(18) . . . . ?
C135 C82 C134 O17 178.8(15) . . . . ?
C135 C82 C134 C133 3(2) . . . . ?
C136 C85 C133 C134 1(3) . . . . ?
C137 O18 C136 C85 132(3) . . . . ?
C137 O18 C136 C135 -50(3) . . . . ?
C138 O17 C134 C82 -105(2) . . . . ?
C138 O17 C134 C133 71(2) . . . . ?
O19 C139 C141 C47 175.2(18) . . . . ?
C139 C50 C140 C142 0(3) . . . . ?
C140 C50 C139 O19 -175.3(19) . . . . ?
C140 C50 C139 C141 1(3) . . . . ?
C141 C47 C58 N5 -33.7(14) . . . . ?
C141 C47 C142 O20 177.7(17) . . . . ?
C141 C47 C142 C140 0.5(19) . . . . ?
C142 C47 C58 N5 148.9(12) . . . . ?
C142 C47 C141 C139 0.3(18) . . . . ?
C143 O19 C139 C50 176(2) . . . . ?
C143 O19 C139 C141 0(3) . . . . ?
C144 O20 C142 C47 -177.3(19) . . . . ?
C144 O20 C142 C140 0(3) . . . . ?
Cl4 C145 C147 C148 -105(5) . . . . ?
C146 C145 C147 C148 29(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.236 0.002 0.157 233.2 67.7 ?
2 -0.794 0.502 0.843 233.2 67.6 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_20201215
_database_code_depnum_ccdc_archive 'CCDC 2056799'
loop_
_audit_author_name
_audit_author_address
'Bin Hua'
;KAUST
China
;
_audit_update_record             
;
2021-02-24 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_audit_creation_date             2020-12-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'5(C4 H9 Cl), 1.05(C51 H70 N6 O6), 2(C51 H72 N6 O6), 0.95(C51 H71 N6 O6)'
_chemical_formula_sum            'C224 H329.95 Cl5 N24 O24'
_chemical_formula_weight         3920.30
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.9529(3)
_cell_length_b                   49.9513(16)
_cell_length_c                   12.3951(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.5250(10)
_cell_angle_gamma                90
_cell_volume                     5650.2(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5790
_cell_measurement_temperature    120.04
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.981
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0822 before and 0.0640 after correction. The Ratio of minimum to maximum transmission is 0.9254. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2119
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0773
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_k_min       -59
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            44278
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.232
_diffrn_ambient_temperature      120.04
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.862
_reflns_Friedel_fraction_full    0.880
_reflns_Friedel_fraction_max     0.880
_reflns_number_gt                13131
_reflns_number_total             18680
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.016
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 
;
 Flack x determined using 4183 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.14(8)
_refine_ls_extinction_coef       0.0071(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2040
_refine_ls_number_reflns         18680
_refine_ls_number_restraints     2030
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.0944
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1740P)²+1.6884P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2466
_refine_ls_wR_factor_ref         0.2798
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1AA-C2AA = C2AA-C3AA
 1.54 with sigma of 0.02
 C2AA-C3AA = C3AA-C4AA
 1.54 with sigma of 0.02
 C102-C103 = C103-C104
 1.54 with sigma of 0.02
 Cl1A-C102
 1.79 with sigma of 0.02
 Cl1A-C1AA
 1.79 with sigma of 0.02
 Cl2-C106
 1.79 with sigma of 0.02
 C106-C107 = C107-C108
 1.54 with sigma of 0.02
 C107-C108 = C108-C109
 1.54 with sigma of 0.02
 Cl2A-C5AA
 1.79 with sigma of 0.02
 C5AA-C6AA = C6AA-C7AA
 1.54 with sigma of 0.02
 C6AA-C7AA = C7AA-C8AA
 1.54 with sigma of 0.02
 Cl1-C102
 1.79 with sigma of 0.02
 Cl3-C110
 1.79 with sigma of 0.02
 C110-C111 = C111-C112
 1.54 with sigma of 0.02
 C111-C112 = C112-C113
 1.54 with sigma of 0.02
 C87-C88A = C88A-C89A
 1.54 with sigma of 0.02
 C89A-C90A = C90A-C91A
 1.54 with sigma of 0.02
 C90A-C91A = C91A-C86
 1.54 with sigma of 0.02
 C86-C91 = C91-C90
 1.54 with sigma of 0.02
 C91-C90 = C90-C89
 1.54 with sigma of 0.02
 C90-C89 = C89-C88
 1.54 with sigma of 0.02
 C89-C88 = C88-C87
 1.54 with sigma of 0.02
 C103-C104 = C104-C105
 1.54 with sigma of 0.02
 C1AA-C3AA
 2.515 with sigma of 0.04
 C2AA-C4AA
 2.515 with sigma of 0.04
 C102-C104
 2.515 with sigma of 0.04
 Cl1A-C103
 2.723 with sigma of 0.04
 Cl1A-C2AA
 2.723 with sigma of 0.04
 Cl2-C107
 2.723 with sigma of 0.04
 C106-C108
 2.515 with sigma of 0.04
 C107-C109
 2.515 with sigma of 0.04
 Cl2A-C6AA
 2.723 with sigma of 0.04
 C5AA-C7AA
 2.515 with sigma of 0.04
 C6AA-C8AA
 2.515 with sigma of 0.04
 Cl1-C103
 2.723 with sigma of 0.04
 Cl3-C111
 2.723 with sigma of 0.04
 C110-C112
 2.515 with sigma of 0.04
 C111-C113
 2.515 with sigma of 0.04
 C87-C89A
 2.515 with sigma of 0.04
 C89A-C91A
 2.515 with sigma of 0.04
 C90A-C86
 2.515 with sigma of 0.04
 C86-C90
 2.515 with sigma of 0.04
 C91-C89
 2.515 with sigma of 0.04
 C90-C88
 2.515 with sigma of 0.04
 C89-C87
 2.515 with sigma of 0.04
 C103-C105
 2.515 with sigma of 0.04
 O12-C97 \\sim O12A-C97
 with sigma of 0.02
 O12A-C1A \\sim O12-C100
 with sigma of 0.02
 O11A-C94 \\sim O11-C94
 with sigma of 0.02
 O11A-C99A \\sim O11-C99
 with sigma of 0.02
 O8-C67 \\sim O8-C67A
 with sigma of 0.02
 C21-C20 \\sim C21A-C20A
 with sigma of 0.02
 C22-C21 \\sim C22A-C21A
 with sigma of 0.02
 C23-C22 \\sim C23A-C22A
 with sigma of 0.02
 C24-C23 \\sim C24A-C23A
 with sigma of 0.02
 C24-C19 \\sim C24A-C19A
 with sigma of 0.02
 O1-C10 \\sim O1A-C10A
 with sigma of 0.02
 O1A-C15A \\sim O1-C15
 with sigma of 0.02
 C38A-C37A \\sim C38-C37
 with sigma of 0.02
 C39A-C38A \\sim C39-C38
 with sigma of 0.02
 C40-C39 \\sim C40A-C39A
 with sigma of 0.02
 C41A-C40A \\sim C41-C40
 with sigma of 0.02
 C41-C36 \\sim C41A-C36A
 with sigma of 0.02
 C10A-C15A \\sim C10-C15
 with sigma of 0.02
 C77-C76 \\sim C77A-C76
 with sigma of 0.02
 C78A-C77A \\sim C78-C77
 with sigma of 0.02
 C79-C78 \\sim C79-C78A
 with sigma of 0.02
 C81-C80 \\sim C81A-C80A
 with sigma of 0.02
 C80-C79 \\sim C80A-C79
 with sigma of 0.02
 C81-C76 \\sim C81A-C76
 with sigma of 0.02
 O8A-C67A \\sim O8-C67
 with sigma of 0.02
 O9-C77 \\sim O9A-C77A
 with sigma of 0.02
 O9A-C82A \\sim O9-C82
 with sigma of 0.02
 O10A-C83A \\sim O10-C83
 with sigma of 0.02
 O10A-C80A \\sim O10-C80
 with sigma of 0.02
 C77-C82 \\sim C77A-C82A
 with sigma of 0.02
 C80A-C83A \\sim C80-C83
 with sigma of 0.02
 O1A-C9A \\sim O1A-C11A
 with sigma of 0.02
 O5A-C43A \\sim O5A-C45A
 with sigma of 0.02
 C44A-C42A \\sim C48A-C42A
 with sigma of 0.02
 O4A-C33A \\sim O4-C33
 with sigma of 0.02
 O4-C29 \\sim O4-C31
 with sigma of 0.02
 C8A-C10A \\sim C8A-C14A
 with sigma of 0.02
 C8-C10 \\sim C8-C14
 with sigma of 0.02
 C9-C15 \\sim C9A-C15A
 with sigma of 0.02
 O4A-C29A \\sim O4A-C31A
 with sigma of 0.02
 O7A-C66A \\sim O7-C66
 with sigma of 0.02
3. Restrained planarity
 C76, C79, O9A, O10A, C77A, C78A, C80A, C81A
 with sigma of 0.1
 O1A, C10A, C9A, C14A, C13A, C12A, C11A, O2A
 with sigma of 0.1
 O5A, C44A, C45A, C46A, C47A, C48A, C43A, O6A
 with sigma of 0.1
 O4, C29, C28, C27, C26, C31, C30, C34, O3, C25
 with sigma of 0.1
 O3A, C29A, C28A, C27A, C26A, C31A, C30A, O4A, C25A, C34A
 with sigma of 0.1
 C60, C63, O7A, O8A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O2A \\sim O2 \\sim C16 \\sim C16A \\sim O1A \\sim O1 \\sim C15A \\sim C15:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O3A \\sim C27A \\sim O3 \\sim C32A \\sim C32 \\sim O4A \\sim O4 \\sim C33 \\sim
C33A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C15A \\sim C15 \\sim C49 \\sim C3AA \\sim Cl1A \\sim C1AA \\sim C2AA \\sim C4AA
\\sim C102 \\sim Cl1 \\sim C103 \\sim C104 \\sim C105 \\sim Cl2 \\sim C106
\\sim C107 \\sim C108 \\sim C109 \\sim C5AA \\sim Cl2A \\sim C6AA \\sim C7AA
\\sim C8AA \\sim C112 \\sim Cl3 \\sim C110 \\sim C111 \\sim C113: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C91A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C63) \\sim Ueq, Uanis(C113) \\sim Ueq, Uanis(C82A) \\sim Ueq, Uanis(C82)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C113) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 Cl1A, C1AA, C2AA, C3AA, C4AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Cl2A, C5AA, C6AA, C7AA, C8AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Cl2, C106, C107, C108, C109
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Cl3, C110, C111, C112, C113
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C94, O11, C99
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C94, O11A, C99A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C97, O12A, C1A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C97, O12, C100
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O8, C67
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O8, C67A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C11, O1, C10, C15, C9, C8, C14, C12, N2, C13, C17, C1, C3, O2, N3, N1, C2, C4,
  C16, C18, C19, C51, C7, C5, N4, C20, C24, C46, C6, C25, C21, C23, C45, C47,
 C26, C22, C44, O6, C48, C27, C31, O5, C43, C50, O3, C28, C30, C49, C42, C32,
 C29, O4, N6, C34, C33, C35, C37, N5, C36, C38, C41, C39, C40
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C11A, O1A, C15A, C10A, C9A, C8A, C14A, C12A, N2A, C13A, C17A, C0AA, C3A, O2A,
 N3A, N1A, C2A, C4A, C16A, C18A, C19A, C51A, C7A, C5A, N4A, C20A, C24A, C46A,
 C6A, C25A, C21A, C23A, C45A, C47A, C26A, C22A, C44A, O6A, C48A, C27A, C31A,
 O5A, C43A, C50A, O3A, C28A, C30A, C49A, C42A, C32A, C29A, O4A, N6A, C34A, C33A,
  C35A, C37A, N5A, C36A, C38A, C41A, C39A, C40A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C87, C88A, C89A, C90A, C91A, C86
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C86, C91, C90, C89, C88, C87
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O9, O10, C76, C77, C78, C79, C80, C81, C82, C83
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C76, C79, O9A, O10A, C77A, C78A, C80A, C81A, C82A, C83A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Cl1, C102, C103, C104, C105
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O7, O8, C60, C61, C62, C63, C64, C65, C66, C67
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C60, C63, C67A, O7A, O8A, C66A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Sof(Cl1A)=Sof(C1AA)=Sof(H1AD)=Sof(H1AE)=Sof(C2AA)=Sof(H2AA)=Sof(H2AB)=
 Sof(C3AA)=Sof(H3AA)=Sof(H3AB)=Sof(C4AA)=Sof(H4AC)=Sof(H4AD)=Sof(H4AE)=
 Sof(Cl2A)=Sof(C5AA)=Sof(H5AC)=Sof(H5AD)=Sof(C6AA)=Sof(H6AC)=Sof(H6AD)=
 Sof(C7AA)=Sof(H7AC)=Sof(H7AD)=Sof(C8AA)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=
 Sof(H86A)=Sof(H87A)=Sof(C89A)=Sof(H89C)=Sof(H89D)=Sof(C90A)=Sof(H90C)=
 Sof(H90D)=Sof(O11A)=Sof(C99A)=Sof(H99D)=Sof(H99E)=Sof(H99F)=Sof(O12A)=Sof(C1A)=
 Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C67A)=Sof(H67D)=Sof(H67E)=Sof(H67F)=Sof(N3A)=
 Sof(C8A)=Sof(H8A)=Sof(C12A)=Sof(C11A)=Sof(H11A)=Sof(C10A)=Sof(C9A)=Sof(C14A)=
 Sof(H14A)=Sof(C13A)=Sof(N2A)=Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(C0AA)=Sof(H0AA)=
 Sof(H0AB)=Sof(C3A)=Sof(H3A)=Sof(O2A)=Sof(N1A)=Sof(C2A)=Sof(H2A)=Sof(C4A)=
 Sof(H4AA)=Sof(H4AB)=Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C18A)=
 Sof(H18A)=Sof(H18B)=Sof(C19A)=Sof(H19A)=Sof(C51A)=Sof(H51A)=Sof(H51B)=Sof(C7A)=
 Sof(H7AA)=Sof(H7AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(N4A)=Sof(C20A)=Sof(H20A)=
 Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(C25A)=Sof(H25A)=
 Sof(H25B)=Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(C23A)=Sof(H23A)=Sof(H23B)=
 Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(O6A)=Sof(O5A)=Sof(C43A)=Sof(C44A)=Sof(C45A)=
 Sof(H45A)=Sof(C46A)=Sof(C47A)=Sof(C48A)=Sof(H48A)=Sof(C50A)=Sof(H50A)=
 Sof(H50B)=Sof(H50C)=Sof(O3A)=Sof(C49A)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C42A)=
 Sof(H42A)=Sof(H42B)=Sof(C32A)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C29A)=
 Sof(C28A)=Sof(H28A)=Sof(C27A)=Sof(C26A)=Sof(C31A)=Sof(H31A)=Sof(C30A)=Sof(O4A)=
 Sof(N6A)=Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(H33C)=
 Sof(C35A)=Sof(H35A)=Sof(H35B)=Sof(C37A)=Sof(H37A)=Sof(N5A)=Sof(C36A)=Sof(H36A)=
 Sof(C38A)=Sof(H38A)=Sof(H38B)=Sof(C41A)=Sof(H41A)=Sof(H41B)=Sof(C39A)=
 Sof(H39A)=Sof(H39B)=Sof(C40A)=Sof(H40A)=Sof(H40B)=Sof(O1A)=Sof(C15A)=Sof(H15A)=
 Sof(H15B)=Sof(H15C)=Sof(C88A)=Sof(H88C)=Sof(H88D)=Sof(C91A)=Sof(H91C)=
 Sof(H91D)=Sof(O9A)=Sof(O10A)=Sof(C77A)=Sof(C78A)=Sof(H78A)=Sof(C80A)=Sof(C81A)=
 Sof(H81A)=Sof(C82A)=Sof(H82D)=Sof(H82E)=Sof(H82F)=Sof(C83A)=Sof(H83D)=
 Sof(H83E)=Sof(H83F)=Sof(O7A)=Sof(O8A)=Sof(C66A)=Sof(H66D)=Sof(H66E)=Sof(H66F)=
 1-FVAR(1)
 Sof(Cl1)=Sof(C102)=Sof(H10F)=Sof(H10G)=Sof(C103)=Sof(H10H)=Sof(H10I)=
 Sof(C104)=Sof(H10J)=Sof(H10K)=Sof(C105)=Sof(H10L)=Sof(H10M)=Sof(H10N)=Sof(Cl2)=
 Sof(C106)=Sof(H10O)=Sof(H10P)=Sof(C107)=Sof(H10Q)=Sof(H10R)=Sof(C108)=
 Sof(H10S)=Sof(H10T)=Sof(C109)=Sof(H10U)=Sof(H10V)=Sof(H10W)=Sof(O1)=Sof(O2)=
 Sof(O3)=Sof(O4)=Sof(O5)=Sof(O6)=Sof(N1)=Sof(N2)=Sof(N3)=Sof(N4)=Sof(N5)=
 Sof(N6)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=
 Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7A)=Sof(H7B)=
 Sof(C8)=Sof(H8B)=Sof(H8C)=Sof(C12)=Sof(C11)=Sof(H11)=Sof(C10)=Sof(C9)=Sof(C14)=
 Sof(H14)=Sof(C13)=Sof(C15)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16)=Sof(H16D)=
 Sof(H16E)=Sof(H16F)=Sof(C17)=Sof(H17C)=Sof(H17D)=Sof(C18)=Sof(H18C)=Sof(H18D)=
 Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21C)=Sof(H21D)=Sof(C22)=
 Sof(H22C)=Sof(H22D)=Sof(C23)=Sof(H23C)=Sof(H23D)=Sof(C24)=Sof(H24C)=Sof(H24D)=
 Sof(C25)=Sof(H25C)=Sof(H25D)=Sof(C29)=Sof(C28)=Sof(H28)=Sof(C27)=Sof(C26)=
 Sof(C31)=Sof(H31)=Sof(C30)=Sof(C32)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33)=
 Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C34)=Sof(H34C)=Sof(H34D)=Sof(C35)=Sof(H35C)=
 Sof(H35D)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38C)=Sof(H38D)=
 Sof(C39)=Sof(H39C)=Sof(H39D)=Sof(C40)=Sof(H40C)=Sof(H40D)=Sof(C41)=Sof(H41C)=
 Sof(H41D)=Sof(C42)=Sof(H42C)=Sof(H42D)=Sof(C43)=Sof(C44)=Sof(C45)=Sof(H45)=
 Sof(C46)=Sof(C47)=Sof(C48)=Sof(H48)=Sof(C49)=Sof(H49D)=Sof(H49E)=Sof(H49F)=
 Sof(C50)=Sof(H50D)=Sof(H50E)=Sof(H50F)=Sof(C51)=Sof(H51C)=Sof(H51D)=Sof(O7)=
 Sof(O8)=Sof(O9)=Sof(O10)=Sof(O11)=Sof(O12)=Sof(C66)=Sof(H66A)=Sof(H66B)=
 Sof(H66C)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=Sof(C77)=Sof(C78)=Sof(H78)=
 Sof(C80)=Sof(C81)=Sof(H81)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=Sof(C83)=
 Sof(H83A)=Sof(H83B)=Sof(H83C)=Sof(H86)=Sof(H87)=Sof(C88)=Sof(H88A)=Sof(H88B)=
 Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(C91)=Sof(H91A)=
 Sof(H91B)=Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(H99C)=Sof(C100)=Sof(H10A)=Sof(H10B)=
 Sof(H10C)=FVAR(1)
 Fixed Sof: Cl3(0.5) C110(0.5) H11B(0.5) H11C(0.5) C111(0.5) H11D(0.5)
 H11E(0.5) C112(0.5) H11F(0.5) H11G(0.5) C113(0.5) H11H(0.5) H11I(0.5) H11J(0.5)
7.a Riding coordinates:
 C105(H10L,H10M,H10N), C66A(H66D,H66E,H66F)
7.b Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C19(H19), C20(H20), C36(H36), C37(H37), C53(H53), C54(H54),
 C69(H69), C70(H70), C86(H86), C86(H86A), C87(H87), C87(H87A), C3A(H3A),
 C2A(H2A), C19A(H19A), C20A(H20A), C37A(H37A), C36A(H36A)
7.c Secondary CH2 refined with riding coordinates:
 C102(H10F,H10G), C103(H10H,H10I), C104(H10J,H10K), C1AA(H1AD,H1AE), C2AA(H2AA,
 H2AB), C3AA(H3AA,H3AB), C106(H10O,H10P), C107(H10Q,H10R), C108(H10S,H10T),
 C5AA(H5AC,H5AD), C6AA(H6AC,H6AD), C7AA(H7AC,H7AD), C110(H11B,H11C), C111(H11D,
 H11E), C112(H11F,H11G), C1(H1A,H1B), C4(H4A,H4B), C7(H7A,H7B), C8(H8B,H8C),
 C17(H17C,H17D), C18(H18C,H18D), C21(H21C,H21D), C22(H22C,H22D), C23(H23C,H23D),
  C24(H24C,H24D), C25(H25C,H25D), C34(H34C,H34D), C35(H35C,H35D), C38(H38C,
 H38D), C39(H39C,H39D), C40(H40C,H40D), C41(H41C,H41D), C42(H42C,H42D),
 C51(H51C,H51D), C01Q(H01A,H01B), C52(H52A,H52B), C55(H55A,H55B), C56(H56A,
 H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C68(H68A,H68B),
 C71(H71A,H71B), C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B),
  C84(H84A,H84B), C85(H85A,H85B), C88(H88A,H88B), C89(H89A,H89B), C89A(H89C,
 H89D), C90(H90A,H90B), C90A(H90C,H90D), C91(H91A,H91B), C92(H92A,H92B),
 C101(H10D,H10E), C17A(H17A,H17B), C0AA(H0AA,H0AB), C4A(H4AA,H4AB), C18A(H18A,
 H18B), C51A(H51A,H51B), C7A(H7AA,H7AB), C5A(H5AA,H5AB), C24A(H24A,H24B),
 C6A(H6AA,H6AB), C25A(H25A,H25B), C21A(H21A,H21B), C23A(H23A,H23B), C22A(H22A,
 H22B), C42A(H42A,H42B), C34A(H34A,H34B), C35A(H35A,H35B), C38A(H38A,H38B),
 C41A(H41A,H41B), C39A(H39A,H39B), C40A(H40A,H40B), C88A(H88C,H88D), C91A(H91C,
 H91D)
7.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C11(H11), C14(H14), C28(H28), C31(H31), C45(H45), C48(H48),
 C62(H62), C65(H65), C78(H78), C81(H81), C95(H95), C98(H98), C8A(H8A),
 C11A(H11A), C14A(H14A), C45A(H45A), C48A(H48A), C28A(H28A), C31A(H31A),
 C78A(H78A), C81A(H81A)
7.e Fitted hexagon refined as free rotating group:
 C12(C11,C10,C9,C14,C13), C29(C28,C27,C26,C31,C30), C43(C44,C45,C46,C47,C48),
 C63(C62,C61,C60,C65,C64), C76(C77,C78,C79,C80,C81), C12A(C11A,C10A,C9A,C14A,
 C13A), C43A(C44A,C45A,C46A,C47A,C48A), C29A(C28A,C27A,C26A,C31A,C30A)
7.f Idealised Me refined as rotating group:
 C4AA(H4AC,H4AD,H4AE), C109(H10U,H10V,H10W), C8AA(H8AA,H8AB,H8AC), C113(H11H,
 H11I,H11J), C15(H15D,H15E,H15F), C16(H16D,H16E,H16F), C32(H32D,H32E,H32F),
 C33(H33D,H33E,H33F), C49(H49D,H49E,H49F), C50(H50D,H50E,H50F), C66(H66A,H66B,
 H66C), C67(H67A,H67B,H67C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C99(H99A,
 H99B,H99C), C100(H10A,H10B,H10C), C99A(H99D,H99E,H99F), C1A(H1AA,H1AB,H1AC),
 C67A(H67D,H67E,H67F), C16A(H16A,H16B,H16C), C50A(H50A,H50B,H50C), C49A(H49A,
 H49B,H49C), C32A(H32A,H32B,H32C), C33A(H33A,H33B,H33C), C15A(H15A,H15B,H15C),
 C82A(H82D,H82E,H82F), C83A(H83D,H83E,H83F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.0932(19) 0.6344(4) 0.3519(12) 0.205(6) Uani 0.526(6) 1 d D U P A 1
C102 C 0.174(4) 0.6053(7) 0.349(5) 0.171(7) Uani 0.526(6) 1 d D U P A 1
H10F H 0.192473 0.595926 0.424192 0.205 Uiso 0.526(6) 1 calc R . P A 1
H10G H 0.102775 0.594286 0.285484 0.205 Uiso 0.526(6) 1 calc R . P A 1
C103 C 0.307(4) 0.6054(8) 0.333(4) 0.170(7) Uani 0.526(6) 1 d D U P A 1
H10H H 0.282541 0.606750 0.247530 0.203 Uiso 0.526(6) 1 calc R . P A 1
H10I H 0.355680 0.587939 0.359832 0.203 Uiso 0.526(6) 1 calc R . P A 1
C104 C 0.414(4) 0.6269(10) 0.393(3) 0.161(7) Uani 0.526(6) 1 d D U P A 1
H10J H 0.476920 0.618812 0.469869 0.193 Uiso 0.526(6) 1 calc R . P A 1
H10K H 0.354708 0.640586 0.411968 0.193 Uiso 0.526(6) 1 calc R . P A 1
C105 C 0.519(4) 0.6430(9) 0.360(3) 0.145(8) Uani 0.526(6) 1 d D U P A 1
H10L H 0.453461 0.654609 0.297685 0.218 Uiso 0.526(6) 1 d R . P A 1
H10M H 0.581811 0.632849 0.330985 0.218 Uiso 0.526(6) 1 d R . P A 1
H10N H 0.579891 0.653929 0.427645 0.218 Uiso 0.526(6) 1 d R . P A 1
Cl1A Cl 0.4475(18) 0.6485(4) 0.2374(18) 0.219(7) Uani 0.474(6) 1 d D U P A 2
C1AA C 0.341(5) 0.6246(9) 0.271(4) 0.169(7) Uani 0.474(6) 1 d D U P A 2
H1AD H 0.279534 0.615582 0.196058 0.203 Uiso 0.474(6) 1 calc R . P A 2
H1AE H 0.408601 0.610973 0.321699 0.203 Uiso 0.474(6) 1 calc R . P A 2
C2AA C 0.242(5) 0.6333(10) 0.329(4) 0.168(7) Uani 0.474(6) 1 d D U P A 2
H2AA H 0.303621 0.638232 0.411179 0.202 Uiso 0.474(6) 1 calc R . P A 2
H2AB H 0.189756 0.649692 0.288840 0.202 Uiso 0.474(6) 1 calc R . P A 2
C3AA C 0.129(5) 0.6137(11) 0.331(6) 0.166(7) Uani 0.474(6) 1 d D U P A 2
H3AA H 0.174523 0.603856 0.406635 0.199 Uiso 0.474(6) 1 calc R . P A 2
H3AB H 0.116517 0.600504 0.268319 0.199 Uiso 0.474(6) 1 calc R . P A 2
C4AA C -0.029(5) 0.6211(12) 0.319(4) 0.164(10) Uani 0.474(6) 1 d D U P A 2
H4AC H -0.025998 0.626584 0.395527 0.245 Uiso 0.474(6) 1 calc GR . P A 2
H4AD H -0.092943 0.605456 0.290459 0.245 Uiso 0.474(6) 1 calc GR . P A 2
H4AE H -0.066428 0.635810 0.262565 0.245 Uiso 0.474(6) 1 calc GR . P A 2
Cl2 Cl 0.1222(14) 0.3575(3) 0.3328(13) 0.172(5) Uani 0.526(6) 1 d D U P A 1
C106 C 0.220(3) 0.3781(6) 0.281(3) 0.113(5) Uani 0.526(6) 1 d D U P A 1
H10O H 0.216058 0.369947 0.206722 0.136 Uiso 0.526(6) 1 calc R . P A 1
H10P H 0.164825 0.395106 0.258597 0.136 Uiso 0.526(6) 1 calc R . P A 1
C107 C 0.382(3) 0.3859(5) 0.352(2) 0.101(5) Uani 0.526(6) 1 d D U P A 1
H10Q H 0.396077 0.389507 0.433921 0.121 Uiso 0.526(6) 1 calc R . P A 1
H10R H 0.402231 0.402770 0.318702 0.121 Uiso 0.526(6) 1 calc R . P A 1
C108 C 0.496(2) 0.3642(5) 0.3515(16) 0.075(4) Uani 0.526(6) 1 d D U P A 1
H10S H 0.512796 0.352625 0.420452 0.090 Uiso 0.526(6) 1 calc R . P A 1
H10T H 0.445326 0.352996 0.281098 0.090 Uiso 0.526(6) 1 calc R . P A 1
C109 C 0.646(3) 0.3699(6) 0.353(2) 0.102(6) Uani 0.526(6) 1 d D U P A 1
H10U H 0.660543 0.359092 0.292993 0.153 Uiso 0.526(6) 1 calc GR . P A 1
H10V H 0.720858 0.365399 0.430863 0.153 Uiso 0.526(6) 1 calc GR . P A 1
H10W H 0.653038 0.388940 0.337176 0.153 Uiso 0.526(6) 1 calc GR . P A 1
Cl2A Cl 0.1573(16) 0.3542(3) 0.4607(12) 0.163(5) Uani 0.474(6) 1 d D U P A 2
C5AA C 0.130(4) 0.3751(9) 0.339(3) 0.134(6) Uani 0.474(6) 1 d D U P A 2
H5AC H 0.100202 0.365221 0.264021 0.161 Uiso 0.474(6) 1 calc R . P A 2
H5AD H 0.062130 0.390126 0.331712 0.161 Uiso 0.474(6) 1 calc R . P A 2
C6AA C 0.293(3) 0.3837(6) 0.390(3) 0.109(5) Uani 0.474(6) 1 d D U P A 2
H6AC H 0.300460 0.401823 0.360013 0.130 Uiso 0.474(6) 1 calc R . P A 2
H6AD H 0.329650 0.384719 0.476451 0.130 Uiso 0.474(6) 1 calc R . P A 2
C7AA C 0.388(3) 0.3644(5) 0.356(3) 0.096(5) Uani 0.474(6) 1 d D U P A 2
H7AC H 0.417582 0.348799 0.409629 0.115 Uiso 0.474(6) 1 calc R . P A 2
H7AD H 0.336366 0.357946 0.273840 0.115 Uiso 0.474(6) 1 calc R . P A 2
C8AA C 0.516(3) 0.3818(5) 0.369(2) 0.080(5) Uani 0.474(6) 1 d D U P A 2
H8AA H 0.518202 0.384892 0.291548 0.120 Uiso 0.474(6) 1 calc GR . P A 2
H8AB H 0.607113 0.372910 0.420309 0.120 Uiso 0.474(6) 1 calc GR . P A 2
H8AC H 0.507417 0.398989 0.403761 0.120 Uiso 0.474(6) 1 calc GR . P A 2
Cl3 Cl 0.561(2) 0.5024(5) 0.9584(18) 0.247(8) Uani 0.5 1 d D U P B -1
C110 C 0.701(3) 0.4864(7) 0.922(3) 0.120(7) Uani 0.5 1 d D U P B -1
H11B H 0.774614 0.479571 0.997632 0.144 Uiso 0.5 1 calc R . P B -1
H11C H 0.653632 0.470485 0.874749 0.144 Uiso 0.5 1 calc R . P B -1
C111 C 0.785(3) 0.4998(6) 0.860(2) 0.106(6) Uani 0.5 1 d D U P B -1
H11D H 0.814575 0.517772 0.895591 0.127 Uiso 0.5 1 calc R . P B -1
H11E H 0.716938 0.502550 0.777159 0.127 Uiso 0.5 1 calc R . P B -1
C112 C 0.921(3) 0.4858(6) 0.861(2) 0.099(6) Uani 0.5 1 d D U P B -1
H11F H 0.885052 0.469042 0.815799 0.119 Uiso 0.5 1 calc R . P B -1
H11G H 0.976741 0.480209 0.943724 0.119 Uiso 0.5 1 calc R . P B -1
C113 C 1.036(2) 0.4973(5) 0.8186(13) 0.075(5) Uani 0.5 1 d D U P B -1
H11H H 0.987682 0.502957 0.736293 0.113 Uiso 0.5 1 calc GR . P B -1
H11I H 1.109403 0.483520 0.825340 0.113 Uiso 0.5 1 calc GR . P B -1
H11J H 1.085136 0.512745 0.867355 0.113 Uiso 0.5 1 calc GR . P B -1
O1 O -0.3194(16) 0.5984(3) 0.0741(13) 0.052(3) Uani 0.526(6) 1 d D U P A 1
O2 O 0.1603(18) 0.5540(3) 0.0254(13) 0.055(3) Uani 0.526(6) 1 d . U P A 1
O3 O -0.0578(19) 0.5831(4) 0.5685(17) 0.062(5) Uani 0.526(6) 1 d . U P A 1
O4 O 0.545(2) 0.5889(4) 0.726(2) 0.071(6) Uani 0.526(6) 1 d D U P A 1
O5 O -0.112(3) 0.6990(7) 0.372(3) 0.095(9) Uani 0.526(6) 1 d . U P A 1
O6 O 0.351(2) 0.7191(8) 0.239(2) 0.046(5) Uani 0.526(6) 1 d . U P A 1
N1 N -0.021(4) 0.6869(5) -0.001(3) 0.043(4) Uani 0.526(6) 1 d . U P A 1
N2 N -0.097(6) 0.6450(6) -0.095(5) 0.053(6) Uani 0.526(6) 1 d . U P A 1
N3 N 0.017(2) 0.5202(3) 0.2663(17) 0.036(4) Uani 0.526(6) 1 d . U P A 1
N4 N 0.147(4) 0.5238(6) 0.474(2) 0.032(4) Uani 0.526(6) 1 d . U P A 1
N5 N 0.318(4) 0.6588(5) 0.737(3) 0.040(5) Uani 0.526(6) 1 d . U P A 1
N6 N 0.261(3) 0.6988(6) 0.634(2) 0.048(5) Uani 0.526(6) 1 d . U P A 1
C1 C 0.006(4) 0.6576(5) 0.016(3) 0.045(5) Uani 0.526(6) 1 d . U P A 1
H1A H -0.014755 0.651259 0.083832 0.054 Uiso 0.526(6) 1 calc R . P A 1
H1B H 0.108426 0.653281 0.030708 0.054 Uiso 0.526(6) 1 calc R . P A 1
C2 C -0.060(4) 0.6898(6) -0.125(3) 0.044(5) Uani 0.526(6) 1 d . U P A 1
H2 H 0.027029 0.686097 -0.143760 0.053 Uiso 0.526(6) 1 calc R . P A 1
C3 C -0.179(4) 0.6664(5) -0.175(3) 0.046(5) Uani 0.526(6) 1 d . U P A 1
H3 H -0.264316 0.671033 -0.155280 0.055 Uiso 0.526(6) 1 calc R . P A 1
C4 C -0.238(4) 0.6636(8) -0.309(3) 0.055(6) Uani 0.526(6) 1 d . U P A 1
H4A H -0.161909 0.655567 -0.332083 0.066 Uiso 0.526(6) 1 calc R . P A 1
H4B H -0.325029 0.651879 -0.338227 0.066 Uiso 0.526(6) 1 calc R . P A 1
C5 C -0.276(4) 0.6900(8) -0.362(4) 0.062(8) Uani 0.526(6) 1 d . U P A 1
H5 H -0.349881 0.689811 -0.439385 0.074 Uiso 0.526(6) 1 calc R . P A 1
C6 C -0.231(3) 0.7136(7) -0.323(3) 0.057(7) Uani 0.526(6) 1 d . U P A 1
H6 H -0.252987 0.728697 -0.374441 0.069 Uiso 0.526(6) 1 calc R . P A 1
C7 C -0.130(4) 0.7164(8) -0.178(3) 0.051(6) Uani 0.526(6) 1 d . U P A 1
H7A H -0.052423 0.729951 -0.163838 0.061 Uiso 0.526(6) 1 calc R . P A 1
H7B H -0.193403 0.722539 -0.138108 0.061 Uiso 0.526(6) 1 calc R . P A 1
C8 C -0.201(3) 0.6275(7) -0.065(3) 0.049(6) Uani 0.526(6) 1 d D U P A 1
H8B H -0.285809 0.622987 -0.138081 0.058 Uiso 0.526(6) 1 calc R . P A 1
H8C H -0.237572 0.637875 -0.014124 0.058 Uiso 0.526(6) 1 calc R . P A 1
C12 C -0.0146(17) 0.5537(3) 0.1084(14) 0.038(4) Uani 0.526(6) 1 d . U P A 1
C11 C -0.1347(17) 0.5649(3) 0.1220(14) 0.039(4) Uani 0.526(6) 1 d G U P A 1
H11 H -0.176855 0.556136 0.169054 0.047 Uiso 0.526(6) 1 calc R . P A 1
C10 C -0.1932(15) 0.5890(3) 0.0669(14) 0.042(4) Uani 0.526(6) 1 d DG U P A 1
C9 C -0.1315(17) 0.6018(2) -0.0019(15) 0.041(4) Uani 0.526(6) 1 d DG U P A 1
C14 C -0.0115(16) 0.5906(3) -0.0155(13) 0.039(3) Uani 0.526(6) 1 d DG U P A 1
H14 H 0.030674 0.599352 -0.062564 0.047 Uiso 0.526(6) 1 calc R . P A 1
C13 C 0.0470(14) 0.5665(3) 0.0396(12) 0.037(3) Uani 0.526(6) 1 d G U P A 1
C15 C -0.298(2) 0.6108(4) 0.1783(16) 0.059(4) Uani 0.526(6) 1 d D U P A 1
H15D H -0.391645 0.617049 0.176582 0.088 Uiso 0.526(6) 1 calc GR . P A 1
H15E H -0.231463 0.626048 0.189889 0.088 Uiso 0.526(6) 1 calc GR . P A 1
H15F H -0.253835 0.598028 0.243116 0.088 Uiso 0.526(6) 1 calc GR . P A 1
C16 C 0.212(3) 0.5653(5) -0.059(2) 0.067(5) Uani 0.526(6) 1 d . U P A 1
H16D H 0.135109 0.563825 -0.138226 0.101 Uiso 0.526(6) 1 calc GR . P A 1
H16E H 0.299219 0.555464 -0.055035 0.101 Uiso 0.526(6) 1 calc GR . P A 1
H16F H 0.237320 0.584160 -0.039962 0.101 Uiso 0.526(6) 1 calc GR . P A 1
C17 C 0.051(2) 0.5265(4) 0.1635(19) 0.042(4) Uani 0.526(6) 1 d . U P A 1
H17C H 0.011722 0.512247 0.103721 0.051 Uiso 0.526(6) 1 calc R . P A 1
H17D H 0.158880 0.527041 0.188379 0.051 Uiso 0.526(6) 1 calc R . P A 1
C18 C 0.100(4) 0.5393(7) 0.366(4) 0.034(5) Uani 0.526(6) 1 d . U P A 1
H18C H 0.185703 0.546875 0.355264 0.040 Uiso 0.526(6) 1 calc R . P A 1
H18D H 0.035727 0.554260 0.368466 0.040 Uiso 0.526(6) 1 calc R . P A 1
C19 C 0.081(3) 0.4946(3) 0.3214(18) 0.034(4) Uani 0.526(6) 1 d D U P A 1
H19 H 0.184462 0.493442 0.327364 0.041 Uiso 0.526(6) 1 calc R . P A 1
C20 C 0.083(2) 0.4970(3) 0.4417(17) 0.034(4) Uani 0.526(6) 1 d D U P A 1
H20 H -0.019486 0.496878 0.437282 0.041 Uiso 0.526(6) 1 calc R . P A 1
C21 C 0.170(2) 0.4742(3) 0.5201(17) 0.044(3) Uani 0.526(6) 1 d D U P A 1
H21C H 0.273725 0.475086 0.529158 0.053 Uiso 0.526(6) 1 calc R . P A 1
H21D H 0.168387 0.475724 0.599060 0.053 Uiso 0.526(6) 1 calc R . P A 1
C22 C 0.104(2) 0.4479(3) 0.4645(18) 0.052(4) Uani 0.526(6) 1 d D U P A 1
H22C H 0.168048 0.433159 0.509506 0.062 Uiso 0.526(6) 1 calc R . P A 1
H22D H 0.007964 0.445758 0.470622 0.062 Uiso 0.526(6) 1 calc R . P A 1
C23 C 0.080(2) 0.4453(3) 0.3372(19) 0.048(4) Uani 0.526(6) 1 d D U P A 1
H23C H 0.024300 0.428725 0.304754 0.058 Uiso 0.526(6) 1 calc R . P A 1
H23D H 0.176814 0.443580 0.332383 0.058 Uiso 0.526(6) 1 calc R . P A 1
C24 C -0.002(2) 0.4692(3) 0.2612(19) 0.045(4) Uani 0.526(6) 1 d D U P A 1
H24C H -0.004852 0.467586 0.180719 0.054 Uiso 0.526(6) 1 calc R . P A 1
H24D H -0.104078 0.469823 0.255723 0.054 Uiso 0.526(6) 1 calc R . P A 1
C25 C 0.079(5) 0.5348(7) 0.542(3) 0.047(6) Uani 0.526(6) 1 d . U P A 1
H25C H 0.078440 0.521763 0.602215 0.056 Uiso 0.526(6) 1 calc R . P A 1
H25D H -0.023897 0.539475 0.491936 0.056 Uiso 0.526(6) 1 calc R . P A 1
C29 C 0.3236(18) 0.6098(3) 0.6957(19) 0.033(5) Uani 0.526(6) 1 d D U P A 1
C28 C 0.1720(18) 0.6092(3) 0.658(2) 0.037(4) Uani 0.526(6) 1 d G U P A 1
H28 H 0.120494 0.624926 0.661983 0.045 Uiso 0.526(6) 1 calc R . P A 1
C27 C 0.0958(17) 0.5856(4) 0.6145(18) 0.039(4) Uani 0.526(6) 1 d G U P A 1
C26 C 0.171(2) 0.5626(3) 0.609(2) 0.041(5) Uani 0.526(6) 1 d G U P A 1
C31 C 0.323(2) 0.5632(3) 0.646(2) 0.040(5) Uani 0.526(6) 1 d DG U P A 1
H31 H 0.374321 0.547455 0.642506 0.049 Uiso 0.526(6) 1 calc R . P A 1
C30 C 0.3990(17) 0.5868(4) 0.6900(16) 0.040(4) Uani 0.526(6) 1 d G U P A 1
C32 C -0.132(3) 0.6062(5) 0.568(3) 0.076(7) Uani 0.526(6) 1 d . U P A 1
H32D H -0.111521 0.619703 0.519534 0.113 Uiso 0.526(6) 1 calc GR . P A 1
H32E H -0.100959 0.612926 0.648868 0.113 Uiso 0.526(6) 1 calc GR . P A 1
H32F H -0.237808 0.602537 0.535973 0.113 Uiso 0.526(6) 1 calc GR . P A 1
C33 C 0.629(2) 0.5650(4) 0.749(2) 0.064(5) Uani 0.526(6) 1 d D U P A 1
H33D H 0.599273 0.554270 0.677385 0.097 Uiso 0.526(6) 1 calc GR . P A 1
H33E H 0.611623 0.554712 0.810121 0.097 Uiso 0.526(6) 1 calc GR . P A 1
H33F H 0.732864 0.569476 0.777131 0.097 Uiso 0.526(6) 1 calc GR . P A 1
C34 C 0.401(6) 0.6333(8) 0.747(4) 0.051(8) Uani 0.526(6) 1 d . U P A 1
H34C H 0.474023 0.636566 0.712773 0.062 Uiso 0.526(6) 1 calc R . P A 1
H34D H 0.457257 0.629684 0.832205 0.062 Uiso 0.526(6) 1 calc R . P A 1
C35 C 0.227(5) 0.6688(7) 0.612(3) 0.069(9) Uani 0.526(6) 1 d . U P A 1
H35C H 0.262428 0.661336 0.553986 0.083 Uiso 0.526(6) 1 calc R . P A 1
H35D H 0.121401 0.664983 0.586765 0.083 Uiso 0.526(6) 1 calc R . P A 1
C36 C 0.384(4) 0.6805(6) 0.809(2) 0.043(5) Uani 0.526(6) 1 d D U P A 1
H36 H 0.480098 0.683250 0.803313 0.052 Uiso 0.526(6) 1 calc R . P A 1
C37 C 0.292(3) 0.7043(5) 0.754(3) 0.051(6) Uani 0.526(6) 1 d D U P A 1
H37 H 0.199255 0.703840 0.766921 0.061 Uiso 0.526(6) 1 calc R . P A 1
C38 C 0.371(3) 0.7304(5) 0.798(2) 0.061(6) Uani 0.526(6) 1 d D U P A 1
H38C H 0.307902 0.745794 0.759146 0.073 Uiso 0.526(6) 1 calc R . P A 1
H38D H 0.461953 0.731306 0.783816 0.073 Uiso 0.526(6) 1 calc R . P A 1
C39 C 0.408(4) 0.7304(5) 0.936(2) 0.069(7) Uani 0.526(6) 1 d D U P A 1
H39C H 0.464747 0.746696 0.971709 0.083 Uiso 0.526(6) 1 calc R . P A 1
H39D H 0.315700 0.730880 0.947752 0.083 Uiso 0.526(6) 1 calc R . P A 1
C40 C 0.494(4) 0.7066(6) 0.996(3) 0.077(8) Uani 0.526(6) 1 d D U P A 1
H40C H 0.509419 0.707087 1.079917 0.093 Uiso 0.526(6) 1 calc R . P A 1
H40D H 0.590841 0.707162 0.991702 0.093 Uiso 0.526(6) 1 calc R . P A 1
C41 C 0.416(5) 0.6796(5) 0.941(2) 0.063(8) Uani 0.526(6) 1 d D U P A 1
H41C H 0.480179 0.664226 0.978419 0.075 Uiso 0.526(6) 1 calc R . P A 1
H41D H 0.323498 0.677653 0.952223 0.075 Uiso 0.526(6) 1 calc R . P A 1
C42 C 0.140(3) 0.7150(6) 0.542(2) 0.067(6) Uani 0.526(6) 1 d . U P A 1
H42C H 0.045196 0.710007 0.545567 0.081 Uiso 0.526(6) 1 calc R . P A 1
H42D H 0.157010 0.734191 0.562193 0.081 Uiso 0.526(6) 1 calc R . P A 1
C43 C 0.1292(19) 0.7108(5) 0.4209(14) 0.062(6) Uani 0.526(6) 1 d . U P A 1
C44 C -0.0028(17) 0.7035(5) 0.3312(17) 0.067(6) Uani 0.526(6) 1 d G U P A 1
C45 C -0.0131(19) 0.7012(6) 0.2164(15) 0.065(6) Uani 0.526(6) 1 d G U P A 1
H45 H -0.103306 0.696174 0.155115 0.078 Uiso 0.526(6) 1 calc R . P A 1
C46 C 0.109(2) 0.7064(7) 0.1913(13) 0.052(5) Uani 0.526(6) 1 d G U P A 1
C47 C 0.241(2) 0.7137(6) 0.2810(16) 0.052(5) Uani 0.526(6) 1 d G U P A 1
C48 C 0.2509(17) 0.7160(5) 0.3958(14) 0.053(5) Uani 0.526(6) 1 d G U P A 1
H48 H 0.341155 0.721001 0.457163 0.064 Uiso 0.526(6) 1 calc R . P A 1
C49 C -0.203(5) 0.6780(10) 0.313(5) 0.138(18) Uani 0.526(6) 1 d . U P A 1
H49D H -0.288585 0.685027 0.247377 0.207 Uiso 0.526(6) 1 calc GR . P A 1
H49E H -0.235052 0.668400 0.367619 0.207 Uiso 0.526(6) 1 calc GR . P A 1
H49F H -0.149228 0.665707 0.283059 0.207 Uiso 0.526(6) 1 calc GR . P A 1
C50 C 0.492(5) 0.7265(11) 0.333(4) 0.092(16) Uani 0.526(6) 1 d . U P A 1
H50D H 0.569673 0.725680 0.303658 0.138 Uiso 0.526(6) 1 calc GR . P A 1
H50E H 0.514787 0.714012 0.399316 0.138 Uiso 0.526(6) 1 calc GR . P A 1
H50F H 0.485620 0.744722 0.360095 0.138 Uiso 0.526(6) 1 calc GR . P A 1
C51 C 0.111(4) 0.7026(6) 0.078(3) 0.044(4) Uani 0.526(6) 1 d . U P A 1
H51C H 0.201247 0.692990 0.085619 0.053 Uiso 0.526(6) 1 calc R . P A 1
H51D H 0.111481 0.720301 0.041540 0.053 Uiso 0.526(6) 1 calc R . P A 1
O7 O 0.194(4) 0.2805(4) 0.304(3) 0.048(5) Uani 0.526(6) 1 d D U P A 1
O8 O 0.779(4) 0.2996(7) 0.427(3) 0.081(9) Uani 0.526(6) 1 d D U P A 1
O9 O 0.4148(16) 0.4162(3) 0.6893(14) 0.061(4) Uani 0.526(6) 1 d D U P A 1
O10 O 0.9277(15) 0.4236(3) 0.6221(13) 0.051(3) Uani 0.526(6) 1 d D U P A 1
O11 O 0.0999(13) 0.4307(3) 0.0667(13) 0.056(3) Uani 0.526(6) 1 d D U P A 1
O12 O 0.6132(15) 0.3953(3) 0.0422(15) 0.060(4) Uani 0.526(6) 1 d D U P A 1
N7 N 0.2634(7) 0.34192(13) -0.0610(5) 0.0385(14) Uani 1 1 d . . . . .
N8 N 0.3122(8) 0.30091(14) 0.0383(5) 0.0442(16) Uani 1 1 d . . . . .
N9 N 0.6354(8) 0.30621(13) 0.6852(5) 0.0421(15) Uani 1 1 d . . . . .
N10 N 0.6859(9) 0.34904(13) 0.7738(6) 0.0466(17) Uani 1 1 d . . . . .
N11 N 0.5951(7) 0.47620(12) 0.4487(5) 0.0336(13) Uani 1 1 d . . . . .
N12 N 0.4849(7) 0.47279(13) 0.2428(5) 0.0372(14) Uani 1 1 d . . . . .
C01Q C 0.6987(10) 0.29426(18) 0.6086(7) 0.0453(19) Uani 1 1 d . . . . .
H01A H 0.735938 0.276154 0.637854 0.054 Uiso 1 1 calc R . . . .
H01B H 0.782581 0.305271 0.611029 0.054 Uiso 1 1 calc R . . . .
C52 C 0.3006(11) 0.32949(18) 0.0560(7) 0.052(2) Uani 1 1 d . . . . .
H52A H 0.394547 0.336620 0.113808 0.062 Uiso 1 1 calc R . . . .
H52B H 0.222872 0.333080 0.084940 0.062 Uiso 1 1 calc R . . . .
C53 C 0.2492(10) 0.31962(16) -0.1425(7) 0.0421(18) Uani 1 1 d . . . . .
H53 H 0.347252 0.316186 -0.144453 0.051 Uiso 1 1 calc R . . . .
C54 C 0.2116(9) 0.29653(17) -0.0825(6) 0.0416(18) Uani 1 1 d . . . . .
H54 H 0.109201 0.298974 -0.088233 0.050 Uiso 1 1 calc R . . . .
C55 C 0.2200(11) 0.27021(19) -0.1405(8) 0.056(2) Uani 1 1 d . . . . .
H55A H 0.192878 0.255193 -0.101059 0.067 Uiso 1 1 calc R . . . .
H55B H 0.321023 0.267175 -0.134615 0.067 Uiso 1 1 calc R . . . .
C56 C 0.1129(11) 0.2719(2) -0.2703(8) 0.060(2) Uani 1 1 d . . . . .
H56A H 0.125422 0.255775 -0.312046 0.071 Uiso 1 1 calc R . . . .
H56B H 0.011335 0.271733 -0.274738 0.071 Uiso 1 1 calc R . . . .
C57 C 0.1345(11) 0.2966(2) -0.3322(8) 0.063(3) Uani 1 1 d . . . . .
H57A H 0.054122 0.297650 -0.411496 0.076 Uiso 1 1 calc R . . . .
H57B H 0.227688 0.294865 -0.342630 0.076 Uiso 1 1 calc R . . . .
C58 C 0.1380(10) 0.32267(19) -0.2669(7) 0.051(2) Uani 1 1 d . . . . .
H58A H 0.165186 0.337777 -0.305809 0.061 Uiso 1 1 calc R . . . .
H58B H 0.040099 0.326367 -0.267186 0.061 Uiso 1 1 calc R . . . .
C59 C 0.2708(11) 0.2855(2) 0.1214(7) 0.056(2) Uani 1 1 d . . . . .
H59A H 0.261290 0.266399 0.098780 0.067 Uiso 1 1 calc R . . . .
H59B H 0.174064 0.291796 0.116321 0.067 Uiso 1 1 calc R . . . .
C63 C 0.5846(5) 0.29222(11) 0.4798(3) 0.0433(16) Uani 1 1 d . U . . .
C62 C 0.4376(5) 0.28773(11) 0.4557(3) 0.0448(16) Uani 1 1 d G U . . .
H62 H 0.406220 0.286007 0.518346 0.054 Uiso 1 1 calc R . . . .
C61 C 0.3364(4) 0.28577(12) 0.3398(4) 0.0454(17) Uani 1 1 d G U . . .
C60 C 0.3823(5) 0.28830(12) 0.2480(3) 0.0455(16) Uani 1 1 d G U . . .
C65 C 0.5294(5) 0.29278(12) 0.2722(3) 0.0475(17) Uani 1 1 d G U . . .
H65 H 0.560776 0.294507 0.209501 0.057 Uiso 1 1 calc R . . . .
C64 C 0.6306(4) 0.29474(11) 0.3881(4) 0.0465(17) Uani 1 1 d G U . . .
C66 C 0.139(3) 0.2824(7) 0.3978(19) 0.051(6) Uani 0.526(6) 1 d D U P A 1
H66A H 0.032527 0.280402 0.363881 0.077 Uiso 0.526(6) 1 calc GR . P A 1
H66B H 0.165629 0.299901 0.436397 0.077 Uiso 0.526(6) 1 calc GR . P A 1
H66C H 0.183649 0.268209 0.455628 0.077 Uiso 0.526(6) 1 calc GR . P A 1
C67 C 0.810(2) 0.3075(7) 0.328(2) 0.092(9) Uani 0.526(6) 1 d D U P A 1
H67A H 0.773683 0.293843 0.266672 0.139 Uiso 0.526(6) 1 calc GR . P A 1
H67B H 0.916460 0.309448 0.353238 0.139 Uiso 0.526(6) 1 calc GR . P A 1
H67C H 0.762331 0.324649 0.297497 0.139 Uiso 0.526(6) 1 calc GR . P A 1
C68 C 0.6071(12) 0.33506(18) 0.6624(8) 0.057(2) Uani 1 1 d . . . . .
H68A H 0.642272 0.341143 0.602250 0.069 Uiso 1 1 calc R . . . .
H68B H 0.500706 0.338741 0.633405 0.069 Uiso 1 1 calc R . . . .
C69 C 0.7357(9) 0.30443(16) 0.8107(6) 0.0413(18) Uani 1 1 d . . . . .
H69 H 0.838813 0.306532 0.817849 0.050 Uiso 1 1 calc R . . . .
C70 C 0.6937(9) 0.32878(15) 0.8610(6) 0.0382(17) Uani 1 1 d . . . . .
H70 H 0.594213 0.326121 0.861172 0.046 Uiso 1 1 calc R . . . .
C71 C 0.8049(11) 0.33357(18) 0.9867(7) 0.052(2) Uani 1 1 d . . . . .
H71A H 0.777947 0.349688 1.020028 0.063 Uiso 1 1 calc R . . . .
H71B H 0.903915 0.336287 0.987633 0.063 Uiso 1 1 calc R . . . .
C72 C 0.8033(11) 0.30882(19) 1.0587(7) 0.055(2) Uani 1 1 d . . . . .
H72A H 0.880009 0.310764 1.139189 0.066 Uiso 1 1 calc R . . . .
H72B H 0.707395 0.307736 1.065004 0.066 Uiso 1 1 calc R . . . .
C73 C 0.8294(11) 0.28286(19) 1.0051(7) 0.055(2) Uani 1 1 d . . . . .
H73A H 0.817235 0.267545 1.051103 0.066 Uiso 1 1 calc R . . . .
H73B H 0.931706 0.282629 1.011287 0.066 Uiso 1 1 calc R . . . .
C74 C 0.7254(11) 0.27929(17) 0.8760(8) 0.050(2) Uani 1 1 d . . . . .
H74A H 0.754088 0.263412 0.842326 0.060 Uiso 1 1 calc R . . . .
H74B H 0.623722 0.276725 0.869229 0.060 Uiso 1 1 calc R . . . .
C75 C 0.6125(12) 0.37344(17) 0.7820(9) 0.056(2) Uani 1 1 d . . . . .
H75A H 0.646334 0.378637 0.865765 0.067 Uiso 1 1 calc R . . . .
H75B H 0.505788 0.370045 0.751828 0.067 Uiso 1 1 calc R . . . .
C76 C 0.6403(8) 0.39670(12) 0.7130(6) 0.0436(16) Uani 1 1 d D U . . .
C77 C 0.5385(9) 0.41727(18) 0.6718(12) 0.037(4) Uani 0.526(6) 1 d DG U P A 1
C78 C 0.5673(9) 0.43917(17) 0.6152(12) 0.037(4) Uani 0.526(6) 1 d DG U P A 1
H78 H 0.497692 0.453232 0.587037 0.045 Uiso 0.526(6) 1 calc R . P A 1
C79 C 0.6980(7) 0.44048(11) 0.5998(6) 0.0370(14) Uani 1 1 d DG U . A .
C80 C 0.7999(9) 0.41990(19) 0.6410(13) 0.044(4) Uani 0.526(6) 1 d DG U P A 1
C81 C 0.7711(10) 0.39801(18) 0.6976(12) 0.054(5) Uani 0.526(6) 1 d DG U P A 1
H81 H 0.840674 0.383945 0.725787 0.065 Uiso 0.526(6) 1 calc R . P A 1
C82 C 0.395(3) 0.4321(6) 0.775(2) 0.070(6) Uani 0.526(6) 1 d D U P A 1
H82A H 0.419531 0.450704 0.765609 0.105 Uiso 0.526(6) 1 calc GR . P A 1
H82B H 0.459158 0.425636 0.853232 0.105 Uiso 0.526(6) 1 calc GR . P A 1
H82C H 0.292699 0.430993 0.765467 0.105 Uiso 0.526(6) 1 calc GR . P A 1
C83 C 1.033(2) 0.4020(5) 0.664(2) 0.069(7) Uani 0.526(6) 1 d D U P A 1
H83A H 1.113446 0.405105 0.638535 0.104 Uiso 0.526(6) 1 calc GR . P A 1
H83B H 0.985431 0.384954 0.632028 0.104 Uiso 0.526(6) 1 calc GR . P A 1
H83C H 1.072994 0.401371 0.750294 0.104 Uiso 0.526(6) 1 calc GR . P A 1
C84 C 0.7298(9) 0.46477(16) 0.5370(7) 0.0437(18) Uani 1 1 d . . . . .
H84A H 0.781485 0.478654 0.596003 0.052 Uiso 1 1 calc R . . A .
H84B H 0.795067 0.459180 0.498255 0.052 Uiso 1 1 calc R . . . .
C85 C 0.5224(10) 0.45746(16) 0.3525(6) 0.0445(19) Uani 1 1 d . . . . .
H85A H 0.432687 0.450146 0.357709 0.053 Uiso 1 1 calc R . . . .
H85B H 0.588495 0.442411 0.355599 0.053 Uiso 1 1 calc R . . . .
C86 C 0.6239(9) 0.50011(15) 0.3901(7) 0.0464(18) Uani 1 1 d D U . . .
H86 H 0.716339 0.498658 0.376838 0.056 Uiso 0.526(6) 1 calc R . P A 1
H86A H 0.704228 0.494466 0.365945 0.056 Uiso 0.474(6) 1 calc R . P A 2
C87 C 0.4887(10) 0.50033(16) 0.2780(7) 0.0486(19) Uani 1 1 d D U . . .
H87 H 0.398605 0.506106 0.288655 0.058 Uiso 0.526(6) 1 calc R . P A 1
H87A H 0.405676 0.502121 0.303499 0.058 Uiso 0.474(6) 1 calc R . P A 2
C88 C 0.527(3) 0.5189(3) 0.1884(18) 0.055(5) Uani 0.526(6) 1 d D U P A 1
H88A H 0.614933 0.511982 0.178545 0.066 Uiso 0.526(6) 1 calc R . P A 1
H88B H 0.444219 0.519276 0.110403 0.066 Uiso 0.526(6) 1 calc R . P A 1
C89 C 0.557(2) 0.5475(3) 0.2439(14) 0.054(4) Uani 0.526(6) 1 d D U P A 1
H89A H 0.466515 0.558132 0.205770 0.065 Uiso 0.526(6) 1 calc R . P A 1
H89B H 0.633295 0.555923 0.222509 0.065 Uiso 0.526(6) 1 calc R . P A 1
C89A C 0.4944(19) 0.5500(3) 0.281(2) 0.058(4) Uani 0.474(6) 1 d D U P A 2
H89C H 0.440379 0.548556 0.332802 0.069 Uiso 0.474(6) 1 calc R . P A 2
H89D H 0.466839 0.566624 0.234062 0.069 Uiso 0.474(6) 1 calc R . P A 2
C90 C 0.608(3) 0.5503(3) 0.3827(15) 0.076(6) Uani 0.526(6) 1 d D U P A 1
H90A H 0.706160 0.558817 0.413443 0.092 Uiso 0.526(6) 1 calc R . P A 1
H90B H 0.540598 0.563190 0.396009 0.092 Uiso 0.526(6) 1 calc R . P A 1
C90A C 0.6803(16) 0.5466(3) 0.3564(14) 0.035(3) Uani 0.474(6) 1 d D U P A 2
H90C H 0.728337 0.538899 0.307178 0.042 Uiso 0.474(6) 1 calc R . P A 2
H90D H 0.728537 0.563621 0.392187 0.042 Uiso 0.474(6) 1 calc R . P A 2
C91 C 0.618(2) 0.5257(3) 0.4604(16) 0.057(5) Uani 0.526(6) 1 d D U P A 1
H91A H 0.531869 0.525018 0.481014 0.069 Uiso 0.526(6) 1 calc R . P A 1
H91B H 0.707514 0.526848 0.534212 0.069 Uiso 0.526(6) 1 calc R . P A 1
C92 C 0.3426(10) 0.46483(18) 0.1509(7) 0.050(2) Uani 1 1 d . . . . .
H92A H 0.311802 0.478256 0.086856 0.060 Uiso 1 1 calc R . . . .
H92B H 0.267778 0.464449 0.184784 0.060 Uiso 1 1 calc R . . . .
C93 C 0.3514(9) 0.43748(16) 0.1009(6) 0.0394(17) Uani 1 1 d . . . . .
C94 C 0.2235(10) 0.42253(19) 0.0437(10) 0.061(2) Uani 1 1 d D U . . .
C95 C 0.2348(10) 0.39766(18) -0.0068(9) 0.054(2) Uani 1 1 d . . . . .
H95 H 0.147874 0.387664 -0.047084 0.065 Uiso 1 1 calc R . . . .
C96 C 0.3635(9) 0.38750(16) -0.0005(6) 0.0383(17) Uani 1 1 d . . . . .
C97 C 0.4869(10) 0.4018(2) 0.0597(8) 0.056(2) Uani 1 1 d D U . . .
C98 C 0.4828(10) 0.4267(2) 0.1092(7) 0.052(2) Uani 1 1 d . . . . .
H98 H 0.571256 0.436295 0.149059 0.062 Uiso 1 1 calc R . . . .
C99 C -0.031(2) 0.4136(5) 0.025(3) 0.083(7) Uani 0.526(6) 1 d D U P A 1
H99A H -0.087450 0.416727 -0.058752 0.124 Uiso 0.526(6) 1 calc GR . P A 1
H99B H -0.090855 0.417795 0.069170 0.124 Uiso 0.526(6) 1 calc GR . P A 1
H99C H -0.000550 0.394752 0.037899 0.124 Uiso 0.526(6) 1 calc GR . P A 1
C100 C 0.739(2) 0.4110(5) 0.099(2) 0.079(7) Uani 0.526(6) 1 d D U P A 1
H10A H 0.715741 0.429846 0.076351 0.118 Uiso 0.526(6) 1 calc GR . P A 1
H10B H 0.816832 0.405021 0.075253 0.118 Uiso 0.526(6) 1 calc GR . P A 1
H10C H 0.771324 0.409247 0.184187 0.118 Uiso 0.526(6) 1 calc GR . P A 1
C101 C 0.3696(10) 0.36165(18) -0.0616(8) 0.050(2) Uani 1 1 d . . . . .
H10D H 0.352947 0.365654 -0.144214 0.059 Uiso 1 1 calc R . . . .
H10E H 0.469014 0.353915 -0.022800 0.059 Uiso 1 1 calc R . . . .
O11A O 0.0965(14) 0.4371(3) 0.0094(13) 0.052(4) Uani 0.474(6) 1 d D U P A 2
C99A C -0.032(2) 0.4246(5) -0.078(2) 0.073(7) Uani 0.474(6) 1 d D U P A 2
H99D H -0.117706 0.435976 -0.091986 0.109 Uiso 0.474(6) 1 calc GR . P A 2
H99E H -0.047240 0.407086 -0.048811 0.109 Uiso 0.474(6) 1 calc GR . P A 2
H99F H -0.018166 0.422323 -0.151032 0.109 Uiso 0.474(6) 1 calc GR . P A 2
O12A O 0.6215(16) 0.3865(4) 0.0906(15) 0.064(5) Uani 0.474(6) 1 d D U P A 2
C1A C 0.744(2) 0.3930(5) 0.1938(19) 0.069(6) Uani 0.474(6) 1 d D U P A 2
H1AA H 0.782159 0.410571 0.184406 0.104 Uiso 0.474(6) 1 calc GR . P A 2
H1AB H 0.820437 0.379439 0.208262 0.104 Uiso 0.474(6) 1 calc GR . P A 2
H1AC H 0.715139 0.393576 0.260617 0.104 Uiso 0.474(6) 1 calc GR . P A 2
C67A C 0.817(2) 0.3261(4) 0.390(2) 0.058(5) Uani 0.474(6) 1 d D U P A 2
H67D H 0.757620 0.331865 0.309353 0.087 Uiso 0.474(6) 1 calc GR . P A 2
H67E H 0.921179 0.326583 0.403199 0.087 Uiso 0.474(6) 1 calc GR . P A 2
H67F H 0.800565 0.338248 0.445625 0.087 Uiso 0.474(6) 1 calc GR . P A 2
N3A N 0.050(3) 0.5245(4) 0.252(2) 0.040(5) Uani 0.474(6) 1 d . U P A 2
C8A C -0.199(4) 0.6273(9) -0.096(4) 0.065(9) Uani 0.474(6) 1 d D U P A 2
H8A H -0.302048 0.628840 -0.133816 0.078 Uiso 0.474(6) 1 calc R . P A 2
C12A C 0.0248(17) 0.5569(3) 0.0926(16) 0.039(4) Uani 0.474(6) 1 d . U P A 2
C11A C -0.1107(16) 0.5641(3) 0.0915(15) 0.041(4) Uani 0.474(6) 1 d DG U P A 2
H11A H -0.154267 0.553511 0.132577 0.049 Uiso 0.474(6) 1 calc R . P A 2
C10A C -0.1825(14) 0.5867(3) 0.0304(12) 0.041(4) Uani 0.474(6) 1 d DG U P A 2
C9A C -0.1187(18) 0.6022(3) -0.0297(18) 0.050(5) Uani 0.474(6) 1 d DG U P A 2
C14A C 0.0168(19) 0.5951(4) -0.029(2) 0.062(7) Uani 0.474(6) 1 d DG U P A 2
H14A H 0.060323 0.605649 -0.069664 0.074 Uiso 0.474(6) 1 calc R . P A 2
C13A C 0.0885(16) 0.5724(4) 0.0325(18) 0.056(6) Uani 0.474(6) 1 d G U P A 2
N2A N -0.097(6) 0.6483(8) -0.094(5) 0.055(6) Uani 0.474(6) 1 d . U P A 2
C17A C 0.105(2) 0.5328(5) 0.1624(19) 0.042(4) Uani 0.474(6) 1 d . U P A 2
H17A H 0.094397 0.517744 0.107772 0.050 Uiso 0.474(6) 1 calc R . P A 2
H17B H 0.210997 0.537115 0.201750 0.050 Uiso 0.474(6) 1 calc R . P A 2
C0AA C -0.014(5) 0.6626(9) 0.022(4) 0.070(10) Uani 0.474(6) 1 d . U P A 2
H0AA H -0.051995 0.657022 0.081156 0.085 Uiso 0.474(6) 1 calc R . P A 2
H0AB H 0.091425 0.657960 0.052105 0.085 Uiso 0.474(6) 1 calc R . P A 2
C3A C -0.168(5) 0.6719(6) -0.171(3) 0.059(6) Uani 0.474(6) 1 d . U P A 2
H3A H -0.262928 0.675665 -0.163390 0.071 Uiso 0.474(6) 1 calc R . P A 2
O2A O 0.221(2) 0.5633(4) 0.0343(19) 0.066(4) Uani 0.474(6) 1 d . U P A 2
N1A N -0.034(6) 0.6909(8) 0.001(4) 0.067(9) Uani 0.474(6) 1 d . U P A 2
C2A C -0.083(5) 0.6933(8) -0.134(3) 0.050(6) Uani 0.474(6) 1 d . U P A 2
H2A H 0.004126 0.691469 -0.154390 0.060 Uiso 0.474(6) 1 calc R . P A 2
C4A C -0.202(5) 0.6643(9) -0.294(3) 0.054(8) Uani 0.474(6) 1 d . U P A 2
H4AA H -0.249105 0.646501 -0.313058 0.064 Uiso 0.474(6) 1 calc R . P A 2
H4AB H -0.113799 0.664675 -0.311669 0.064 Uiso 0.474(6) 1 calc R . P A 2
C16A C 0.288(3) 0.5773(7) -0.030(2) 0.074(6) Uani 0.474(6) 1 d . U P A 2
H16A H 0.218240 0.579463 -0.111359 0.112 Uiso 0.474(6) 1 calc GR . P A 2
H16B H 0.373880 0.567313 -0.027687 0.112 Uiso 0.474(6) 1 calc GR . P A 2
H16C H 0.319470 0.595018 0.005851 0.112 Uiso 0.474(6) 1 calc GR . P A 2
C18A C 0.093(7) 0.5414(10) 0.359(5) 0.064(13) Uani 0.474(6) 1 d . U P A 2
H18A H 0.182755 0.551631 0.370705 0.077 Uiso 0.474(6) 1 calc R . P A 2
H18B H 0.013456 0.554130 0.351028 0.077 Uiso 0.474(6) 1 calc R . P A 2
C19A C 0.078(3) 0.4974(5) 0.2926(18) 0.039(5) Uani 0.474(6) 1 d D U P A 2
H19A H 0.184583 0.493744 0.318229 0.047 Uiso 0.474(6) 1 calc R . P A 2
C51A C 0.095(6) 0.7068(11) 0.061(3) 0.074(10) Uani 0.474(6) 1 d . U P A 2
H51A H 0.074939 0.725631 0.035425 0.089 Uiso 0.474(6) 1 calc R . P A 2
H51B H 0.176201 0.700210 0.041757 0.089 Uiso 0.474(6) 1 calc R . P A 2
C7A C -0.164(5) 0.7177(11) -0.187(4) 0.062(8) Uani 0.474(6) 1 d . U P A 2
H7AA H -0.107993 0.734075 -0.151081 0.075 Uiso 0.474(6) 1 calc R . P A 2
H7AB H -0.260684 0.718358 -0.180948 0.075 Uiso 0.474(6) 1 calc R . P A 2
C5A C -0.321(4) 0.6894(7) -0.362(4) 0.052(7) Uani 0.474(6) 1 d . U P A 2
H5AA H -0.396073 0.692266 -0.330348 0.062 Uiso 0.474(6) 1 calc R . P A 2
H5AB H -0.366913 0.687192 -0.448833 0.062 Uiso 0.474(6) 1 calc R . P A 2
N4A N 0.119(4) 0.5231(7) 0.457(3) 0.035(6) Uani 0.474(6) 1 d . U P A 2
C20A C 0.044(3) 0.4980(4) 0.396(2) 0.040(5) Uani 0.474(6) 1 d D U P A 2
H20A H -0.063905 0.500463 0.370301 0.048 Uiso 0.474(6) 1 calc R . P A 2
C24A C -0.008(3) 0.4750(4) 0.2075(19) 0.050(5) Uani 0.474(6) 1 d D U P A 2
H24A H 0.015168 0.474703 0.137101 0.060 Uiso 0.474(6) 1 calc R . P A 2
H24B H -0.115206 0.477677 0.181971 0.060 Uiso 0.474(6) 1 calc R . P A 2
C6A C -0.182(4) 0.7140(8) -0.316(3) 0.060(8) Uani 0.474(6) 1 d . U P A 2
H6AA H -0.090047 0.707504 -0.320950 0.072 Uiso 0.474(6) 1 calc R . P A 2
H6AB H -0.213475 0.730748 -0.362566 0.072 Uiso 0.474(6) 1 calc R . P A 2
C25A C 0.097(5) 0.5354(9) 0.565(3) 0.048(6) Uani 0.474(6) 1 d . U P A 2
H25A H -0.009155 0.537702 0.544240 0.057 Uiso 0.474(6) 1 calc R . P A 2
H25B H 0.136006 0.522885 0.631766 0.057 Uiso 0.474(6) 1 calc R . P A 2
C21A C 0.089(3) 0.4720(3) 0.4688(18) 0.042(4) Uani 0.474(6) 1 d D U P A 2
H21A H 0.196740 0.469623 0.499590 0.051 Uiso 0.474(6) 1 calc R . P A 2
H21B H 0.060045 0.472828 0.536365 0.051 Uiso 0.474(6) 1 calc R . P A 2
C23A C 0.041(3) 0.4485(4) 0.279(2) 0.049(5) Uani 0.474(6) 1 d D U P A 2
H23A H -0.011761 0.433278 0.228925 0.058 Uiso 0.474(6) 1 calc R . P A 2
H23B H 0.147419 0.445813 0.299893 0.058 Uiso 0.474(6) 1 calc R . P A 2
C22A C 0.013(3) 0.4489(4) 0.389(2) 0.060(5) Uani 0.474(6) 1 d D U P A 2
H22A H 0.047429 0.431844 0.432245 0.072 Uiso 0.474(6) 1 calc R . P A 2
H22B H -0.093938 0.450215 0.367774 0.072 Uiso 0.474(6) 1 calc R . P A 2
O6A O 0.389(3) 0.7158(10) 0.255(3) 0.052(7) Uani 0.474(6) 1 d . U P A 2
O5A O -0.058(2) 0.7009(5) 0.3986(17) 0.061(5) Uani 0.474(6) 1 d D U P A 2
C43A C 0.1846(16) 0.7133(4) 0.4436(11) 0.038(4) Uani 0.474(6) 1 d D U P A 2
C44A C 0.0495(15) 0.7046(4) 0.3619(12) 0.042(4) Uani 0.474(6) 1 d DG U P A 2
C45A C 0.0292(19) 0.7004(5) 0.2456(12) 0.044(4) Uani 0.474(6) 1 d DG U P A 2
H45A H -0.063104 0.694524 0.189766 0.052 Uiso 0.474(6) 1 calc R . P A 2
C46A C 0.144(2) 0.7049(7) 0.2109(13) 0.044(5) Uani 0.474(6) 1 d G U P A 2
C47A C 0.279(2) 0.7135(6) 0.2926(15) 0.048(5) Uani 0.474(6) 1 d G U P A 2
C48A C 0.2994(16) 0.7177(5) 0.4089(14) 0.040(4) Uani 0.474(6) 1 d DG U P A 2
H48A H 0.391783 0.723590 0.464704 0.048 Uiso 0.474(6) 1 calc R . P A 2
C50A C 0.505(4) 0.7305(7) 0.322(3) 0.046(6) Uani 0.474(6) 1 d . U P A 2
H50A H 0.570247 0.733047 0.281233 0.069 Uiso 0.474(6) 1 calc GR . P A 2
H50B H 0.557898 0.721311 0.397066 0.069 Uiso 0.474(6) 1 calc GR . P A 2
H50C H 0.471361 0.748028 0.337428 0.069 Uiso 0.474(6) 1 calc GR . P A 2
O3A O -0.0463(19) 0.5773(4) 0.6117(15) 0.046(4) Uani 0.474(6) 1 d . U P A 2
C49A C -0.179(4) 0.6892(10) 0.328(3) 0.085(11) Uani 0.474(6) 1 d . U P A 2
H49A H -0.206193 0.695931 0.247780 0.128 Uiso 0.474(6) 1 calc GR . P A 2
H49B H -0.257888 0.693008 0.354021 0.128 Uiso 0.474(6) 1 calc GR . P A 2
H49C H -0.163159 0.669789 0.329152 0.128 Uiso 0.474(6) 1 calc GR . P A 2
C42A C 0.206(2) 0.7183(5) 0.5716(17) 0.041(4) Uani 0.474(6) 1 d D U P A 2
H42A H 0.243415 0.736642 0.594762 0.049 Uiso 0.474(6) 1 calc R . P A 2
H42B H 0.109944 0.716850 0.577864 0.049 Uiso 0.474(6) 1 calc R . P A 2
C32A C -0.129(3) 0.6001(5) 0.626(2) 0.052(5) Uani 0.474(6) 1 d . U P A 2
H32A H -0.114966 0.615470 0.582442 0.077 Uiso 0.474(6) 1 calc GR . P A 2
H32B H -0.095360 0.604608 0.709328 0.077 Uiso 0.474(6) 1 calc GR . P A 2
H32C H -0.233737 0.595481 0.594711 0.077 Uiso 0.474(6) 1 calc GR . P A 2
C29A C 0.308(2) 0.6086(4) 0.686(2) 0.045(8) Uani 0.474(6) 1 d D U P A 2
C28A C 0.163(2) 0.6051(4) 0.670(2) 0.040(5) Uani 0.474(6) 1 d G U P A 2
H28A H 0.111553 0.619100 0.689009 0.049 Uiso 0.474(6) 1 calc R . P A 2
C27A C 0.092(2) 0.5810(4) 0.6261(17) 0.045(4) Uani 0.474(6) 1 d G U P A 2
C26A C 0.167(2) 0.5604(4) 0.599(2) 0.042(6) Uani 0.474(6) 1 d G U P A 2
C31A C 0.313(2) 0.5640(4) 0.615(3) 0.043(6) Uani 0.474(6) 1 d DG U P A 2
H31A H 0.364077 0.549917 0.595983 0.052 Uiso 0.474(6) 1 calc R . P A 2
C30A C 0.383(2) 0.5881(4) 0.659(2) 0.046(5) Uani 0.474(6) 1 d G U P A 2
O4A O 0.530(3) 0.5921(5) 0.684(3) 0.074(6) Uani 0.474(6) 1 d D U P A 2
N6A N 0.308(2) 0.6992(5) 0.6518(18) 0.031(4) Uani 0.474(6) 1 d . U P A 2
C34A C 0.403(6) 0.6356(8) 0.741(4) 0.037(5) Uani 0.474(6) 1 d . U P A 2
H34A H 0.477494 0.631970 0.821060 0.044 Uiso 0.474(6) 1 calc R . P A 2
H34B H 0.453704 0.641519 0.690912 0.044 Uiso 0.474(6) 1 calc R . P A 2
C33A C 0.601(3) 0.5713(5) 0.648(3) 0.090(7) Uani 0.474(6) 1 d D U P A 2
H33A H 0.531992 0.556678 0.612676 0.135 Uiso 0.474(6) 1 calc GR . P A 2
H33B H 0.684709 0.564601 0.716471 0.135 Uiso 0.474(6) 1 calc GR . P A 2
H33C H 0.636244 0.578339 0.589892 0.135 Uiso 0.474(6) 1 calc GR . P A 2
C35A C 0.252(3) 0.6718(6) 0.6310(19) 0.034(5) Uani 0.474(6) 1 d . U P A 2
H35A H 0.288244 0.662814 0.576369 0.041 Uiso 0.474(6) 1 calc R . P A 2
H35B H 0.143956 0.672061 0.593612 0.041 Uiso 0.474(6) 1 calc R . P A 2
C37A C 0.327(3) 0.7027(5) 0.774(2) 0.026(4) Uani 0.474(6) 1 d D U P A 2
H37A H 0.228814 0.702165 0.777946 0.032 Uiso 0.474(6) 1 calc R . P A 2
N5A N 0.302(4) 0.6561(6) 0.745(2) 0.035(5) Uani 0.474(6) 1 d . U P A 2
C36A C 0.409(4) 0.6776(6) 0.8287(19) 0.037(5) Uani 0.474(6) 1 d D U P A 2
H36A H 0.507763 0.677007 0.825489 0.044 Uiso 0.474(6) 1 calc R . P A 2
C38A C 0.410(3) 0.7271(4) 0.8415(18) 0.035(4) Uani 0.474(6) 1 d D U P A 2
H38A H 0.353023 0.743545 0.808062 0.042 Uiso 0.474(6) 1 calc R . P A 2
H38B H 0.505781 0.728487 0.835759 0.042 Uiso 0.474(6) 1 calc R . P A 2
C41A C 0.418(4) 0.6732(5) 0.9522(19) 0.039(5) Uani 0.474(6) 1 d D U P A 2
H41A H 0.472099 0.656492 0.985805 0.047 Uiso 0.474(6) 1 calc R . P A 2
H41B H 0.319110 0.672044 0.952379 0.047 Uiso 0.474(6) 1 calc R . P A 2
C39A C 0.433(3) 0.7238(5) 0.9753(18) 0.047(6) Uani 0.474(6) 1 d D U P A 2
H39A H 0.495132 0.738591 1.022166 0.056 Uiso 0.474(6) 1 calc R . P A 2
H39B H 0.336493 0.725100 0.981274 0.056 Uiso 0.474(6) 1 calc R . P A 2
C40A C 0.502(3) 0.6978(5) 1.0242(17) 0.046(5) Uani 0.474(6) 1 d D U P A 2
H40A H 0.508410 0.696178 1.105770 0.055 Uiso 0.474(6) 1 calc R . P A 2
H40B H 0.602958 0.697730 1.027693 0.055 Uiso 0.474(6) 1 calc R . P A 2
O1A O -0.3145(16) 0.5955(3) 0.0238(15) 0.056(3) Uani 0.474(6) 1 d D U P A 2
C15A C -0.374(2) 0.5841(5) 0.085(2) 0.072(5) Uani 0.474(6) 1 d D U P A 2
H15A H -0.306611 0.584143 0.167581 0.107 Uiso 0.474(6) 1 calc GR . P A 2
H15B H -0.398782 0.565590 0.057574 0.107 Uiso 0.474(6) 1 calc GR . P A 2
H15C H -0.464066 0.593727 0.075409 0.107 Uiso 0.474(6) 1 calc GR . P A 2
C88A C 0.478(3) 0.5245(4) 0.204(2) 0.063(6) Uani 0.474(6) 1 d D U P A 2
H88C H 0.382193 0.524777 0.135940 0.075 Uiso 0.474(6) 1 calc R . P A 2
H88D H 0.556401 0.524138 0.173930 0.075 Uiso 0.474(6) 1 calc R . P A 2
C91A C 0.672(2) 0.5266(3) 0.4483(15) 0.034(3) Uani 0.474(6) 1 d D U P A 2
H91C H 0.769521 0.524882 0.513998 0.041 Uiso 0.474(6) 1 calc R . P A 2
H91D H 0.601669 0.533080 0.480482 0.041 Uiso 0.474(6) 1 calc R . P A 2
O9A O 0.4563(17) 0.4187(4) 0.7523(14) 0.061(4) Uani 0.474(6) 1 d D U P A 2
O10A O 0.878(2) 0.4161(3) 0.5648(16) 0.071(6) Uani 0.474(6) 1 d D U P A 2
C77A C 0.5587(18) 0.4200(3) 0.7027(16) 0.035(3) Uani 0.474(6) 1 d D U P A 2
C78A C 0.5889(18) 0.4421(4) 0.6457(16) 0.035(3) Uani 0.474(6) 1 d D U P A 2
H78A H 0.535666 0.458291 0.638094 0.042 Uiso 0.474(6) 1 calc R . P A 2
C80A C 0.774(2) 0.4169(3) 0.6107(18) 0.049(5) Uani 0.474(6) 1 d D U P A 2
C81A C 0.744(2) 0.3952(4) 0.6680(18) 0.055(5) Uani 0.474(6) 1 d D U P A 2
H81A H 0.797819 0.378997 0.675698 0.066 Uiso 0.474(6) 1 calc R . P A 2
C82A C 0.397(4) 0.4438(6) 0.768(4) 0.077(8) Uani 0.474(6) 1 d D U P A 2
H82D H 0.340625 0.451749 0.690581 0.116 Uiso 0.474(6) 1 calc GR . P A 2
H82E H 0.477634 0.455832 0.813385 0.116 Uiso 0.474(6) 1 calc GR . P A 2
H82F H 0.333453 0.440966 0.809745 0.116 Uiso 0.474(6) 1 calc GR . P A 2
C83A C 0.972(4) 0.3931(5) 0.593(3) 0.090(10) Uani 0.474(6) 1 d D U P A 2
H83D H 1.047422 0.395528 0.561219 0.136 Uiso 0.474(6) 1 calc GR . P A 2
H83E H 0.914370 0.377111 0.558140 0.136 Uiso 0.474(6) 1 calc GR . P A 2
H83F H 1.019693 0.391042 0.678528 0.136 Uiso 0.474(6) 1 calc GR . P A 2
O7A O 0.192(5) 0.2811(6) 0.316(3) 0.071(11) Uani 0.474(6) 1 d D U P A 2
O8A O 0.777(3) 0.2994(4) 0.407(2) 0.039(4) Uani 0.474(6) 1 d D U P A 2
C66A C 0.142(6) 0.2746(10) 0.410(4) 0.119(18) Uani 0.474(6) 1 d D U P A 2
H66D H 0.035419 0.272973 0.379780 0.179 Uiso 0.474(6) 1 d R . P A 2
H66E H 0.174089 0.290213 0.461890 0.179 Uiso 0.474(6) 1 d R . P A 2
H66F H 0.187849 0.258423 0.453850 0.179 Uiso 0.474(6) 1 d R . P A 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
Cl1 C102 1.67(3) . ?
C102 H10F 0.9900 . ?
C102 H10G 0.9900 . ?
C102 C103 1.41(3) . ?
C103 H10H 0.9900 . ?
C103 H10I 0.9900 . ?
C103 C104 1.49(2) . ?
C104 H10J 0.9900 . ?
C104 H10K 0.9900 . ?
C104 C105 1.50(3) . ?
C105 H10L 0.9797 . ?
C105 H10M 0.9808 . ?
C105 H10N 0.9796 . ?
Cl1A C1AA 1.75(3) . ?
C1AA H1AD 0.9900 . ?
C1AA H1AE 0.9900 . ?
C1AA C2AA 1.50(3) . ?
C2AA H2AA 0.9900 . ?
C2AA H2AB 0.9900 . ?
C2AA C3AA 1.50(2) . ?
C3AA H3AA 0.9900 . ?
C3AA H3AB 0.9900 . ?
C3AA C4AA 1.56(3) . ?
C4AA H4AC 0.9800 . ?
C4AA H4AD 0.9800 . ?
C4AA H4AE 0.9800 . ?
Cl2 C106 1.71(2) . ?
C106 H10O 0.9900 . ?
C106 H10P 0.9900 . ?
C106 C107 1.54(2) . ?
C107 H10Q 0.9900 . ?
C107 H10R 0.9900 . ?
C107 C108 1.572(19) . ?
C108 H10S 0.9900 . ?
C108 H10T 0.9900 . ?
C108 C109 1.51(2) . ?
C109 H10U 0.9800 . ?
C109 H10V 0.9800 . ?
C109 H10W 0.9800 . ?
Cl2A C5AA 1.76(3) . ?
C5AA H5AC 0.9900 . ?
C5AA H5AD 0.9900 . ?
C5AA C6AA 1.54(3) . ?
C6AA H6AC 0.9900 . ?
C6AA H6AD 0.9900 . ?
C6AA C7AA 1.523(19) . ?
C7AA H7AC 0.9900 . ?
C7AA H7AD 0.9900 . ?
C7AA C8AA 1.50(2) . ?
C8AA H8AA 0.9800 . ?
C8AA H8AB 0.9800 . ?
C8AA H8AC 0.9800 . ?
Cl3 C110 1.81(2) . ?
C110 H11B 0.9900 . ?
C110 H11C 0.9900 . ?
C110 C111 1.50(2) . ?
C111 H11D 0.9900 . ?
C111 H11E 0.9900 . ?
C111 C112 1.522(19) . ?
C112 H11F 0.9900 . ?
C112 H11G 0.9900 . ?
C112 C113 1.56(2) . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C113 H11J 0.9800 . ?
O1 C10 1.379(14) . ?
O1 C15 1.37(2) . ?
O2 C13 1.361(16) . ?
O2 C16 1.45(2) . ?
O3 C27 1.41(2) . ?
O3 C32 1.37(3) . ?
O4 C30 1.34(2) . ?
O4 C33 1.42(2) . ?
O5 C44 1.39(2) . ?
O5 C49 1.39(4) . ?
O6 C47 1.42(3) . ?
O6 C50 1.47(4) . ?
N1 C1 1.49(2) . ?
N1 C2 1.43(4) . ?
N1 C51 1.51(4) . ?
N2 C1 1.49(5) . ?
N2 C3 1.47(4) . ?
N2 C8 1.51(5) . ?
N3 C17 1.48(2) . ?
N3 C18 1.52(4) . ?
N3 C19 1.47(2) . ?
N4 C18 1.46(4) . ?
N4 C20 1.47(3) . ?
N4 C25 1.39(5) . ?
N5 C34 1.50(6) . ?
N5 C35 1.54(4) . ?
N5 C36 1.39(4) . ?
N6 C35 1.53(3) . ?
N6 C37 1.42(3) . ?
N6 C42 1.52(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2 1.0000 . ?
C2 C3 1.61(4) . ?
C2 C7 1.52(3) . ?
C3 H3 1.0000 . ?
C3 C4 1.53(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.45(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.28(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.69(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8B 0.9900 . ?
C8 H8C 0.9900 . ?
C8 C9 1.52(3) . ?
C12 C11 1.3900 . ?
C12 C13 1.3900 . ?
C12 C17 1.542(19) . ?
C11 H11 0.9500 . ?
C11 C10 1.3900 . ?
C10 C9 1.3900 . ?
C9 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C13 1.3900 . ?
C15 H15D 0.9800 . ?
C15 H15E 0.9800 . ?
C15 H15F 0.9800 . ?
C16 H16D 0.9800 . ?
C16 H16E 0.9800 . ?
C16 H16F 0.9800 . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C19 H19 1.0000 . ?
C19 C20 1.49(3) . ?
C19 C24 1.537(18) . ?
C20 H20 1.0000 . ?
C20 C21 1.524(19) . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C21 C22 1.51(2) . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C22 C23 1.51(2) . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 C24 1.54(2) . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C25 C26 1.68(4) . ?
C29 C28 1.3900 . ?
C29 C30 1.3900 . ?
C29 C34 1.41(5) . ?
C28 H28 0.9500 . ?
C28 C27 1.3900 . ?
C27 C26 1.3900 . ?
C26 C31 1.3900 . ?
C31 H31 0.9500 . ?
C31 C30 1.3900 . ?
C32 H32D 0.9800 . ?
C32 H32E 0.9800 . ?
C32 H32F 0.9800 . ?
C33 H33D 0.9800 . ?
C33 H33E 0.9800 . ?
C33 H33F 0.9800 . ?
C34 H34C 0.9900 . ?
C34 H34D 0.9900 . ?
C35 H35C 0.9900 . ?
C35 H35D 0.9900 . ?
C36 H36 1.0000 . ?
C36 C37 1.49(3) . ?
C36 C41 1.53(2) . ?
C37 H37 1.0000 . ?
C37 C38 1.51(2) . ?
C38 H38C 0.9900 . ?
C38 H38D 0.9900 . ?
C38 C39 1.59(3) . ?
C39 H39C 0.9900 . ?
C39 H39D 0.9900 . ?
C39 C40 1.48(3) . ?
C40 H40C 0.9900 . ?
C40 H40D 0.9900 . ?
C40 C41 1.57(2) . ?
C41 H41C 0.9900 . ?
C41 H41D 0.9900 . ?
C42 H42C 0.9900 . ?
C42 H42D 0.9900 . ?
C42 C43 1.48(3) . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C44 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C46 1.3900 . ?
C46 C47 1.3900 . ?
C46 C51 1.43(4) . ?
C47 C48 1.3900 . ?
C48 H48 0.9500 . ?
C49 H49D 0.9800 . ?
C49 H49E 0.9800 . ?
C49 H49F 0.9800 . ?
C50 H50D 0.9800 . ?
C50 H50E 0.9800 . ?
C50 H50F 0.9800 . ?
C51 H51C 0.9900 . ?
C51 H51D 0.9900 . ?
O7 C61 1.33(4) . ?
O7 C66 1.47(2) . ?
O8 C64 1.38(4) . ?
O8 C67 1.43(3) . ?
O9 C77 1.333(13) . ?
O9 C82 1.40(2) . ?
O10 C80 1.394(12) . ?
O10 C83 1.451(18) . ?
O11 C94 1.429(16) . ?
O11 C99 1.47(2) . ?
O12 C97 1.396(15) . ?
O12 C100 1.40(2) . ?
N7 C52 1.482(10) . ?
N7 C53 1.473(10) . ?
N7 C101 1.448(10) . ?
N8 C52 1.456(11) . ?
N8 C54 1.448(10) . ?
N8 C59 1.470(10) . ?
N9 C01Q 1.460(11) . ?
N9 C68 1.474(11) . ?
N9 C69 1.479(10) . ?
N10 C68 1.465(12) . ?
N10 C70 1.460(9) . ?
N10 C75 1.445(11) . ?
N11 C84 1.466(10) . ?
N11 C85 1.461(9) . ?
N11 C86 1.484(10) . ?
N12 C85 1.473(9) . ?
N12 C87 1.439(11) . ?
N12 C92 1.474(11) . ?
C01Q H01A 0.9900 . ?
C01Q H01B 0.9900 . ?
C01Q C63 1.549(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53 1.0000 . ?
C53 C54 1.500(11) . ?
C53 C58 1.504(11) . ?
C54 H54 1.0000 . ?
C54 C55 1.517(12) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.537(13) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.517(15) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.525(14) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.524(9) . ?
C63 C62 1.3900 . ?
C63 C64 1.3900 . ?
C62 H62 0.9500 . ?
C62 C61 1.3900 . ?
C61 C60 1.3900 . ?
C61 O7A 1.37(4) . ?
C60 C65 1.3900 . ?
C65 H65 0.9500 . ?
C65 C64 1.3900 . ?
C64 O8A 1.40(3) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69 1.0000 . ?
C69 C70 1.500(11) . ?
C69 C74 1.519(12) . ?
C70 H70 1.0000 . ?
C70 C71 1.527(11) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.529(13) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.525(14) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.530(12) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.531(10) . ?
C76 C77 1.3900 . ?
C76 C81 1.3900 . ?
C76 C77A 1.394(18) . ?
C76 C81A 1.361(19) . ?
C77 C78 1.3900 . ?
C78 H78 0.9500 . ?
C78 C79 1.3900 . ?
C79 C80 1.3900 . ?
C79 C84 1.541(9) . ?
C79 C78A 1.416(19) . ?
C79 C80A 1.373(18) . ?
C80 C81 1.3900 . ?
C81 H81 0.9500 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86 1.0000 . ?
C86 H86A 1.0000 . ?
C86 C87 1.500(11) . ?
C86 C91 1.562(18) . ?
C86 C91A 1.492(18) . ?
C87 H87 1.0000 . ?
C87 H87A 1.0000 . ?
C87 C88 1.606(18) . ?
C87 C88A 1.495(19) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.562(17) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.595(17) . ?
C89A H89C 0.9900 . ?
C89A H89D 0.9900 . ?
C89A C90A 1.72(2) . ?
C89A C88A 1.56(2) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C91 1.540(17) . ?
C90A H90C 0.9900 . ?
C90A H90D 0.9900 . ?
C90A C91A 1.541(15) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.518(12) . ?
C93 C94 1.400(12) . ?
C93 C98 1.380(13) . ?
C94 C95 1.416(13) . ?
C94 O11A 1.371(15) . ?
C95 H95 0.9500 . ?
C95 C96 1.350(12) . ?
C96 C97 1.358(12) . ?
C96 C101 1.511(11) . ?
C97 C98 1.395(13) . ?
C97 O12A 1.454(17) . ?
C98 H98 0.9500 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H10D 0.9900 . ?
C101 H10E 0.9900 . ?
O11A C99A 1.443(19) . ?
C99A H99D 0.9800 . ?
C99A H99E 0.9800 . ?
C99A H99F 0.9800 . ?
O12A C1A 1.41(2) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C67A H67D 0.9800 . ?
C67A H67E 0.9800 . ?
C67A H67F 0.9800 . ?
C67A O8A 1.43(2) . ?
N3A C17A 1.48(3) . ?
N3A C18A 1.48(5) . ?
N3A C19A 1.43(3) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.53(3) . ?
C8A N2A 1.45(5) . ?
C12A C11A 1.3900 . ?
C12A C13A 1.3900 . ?
C12A C17A 1.51(2) . ?
C11A H11A 0.9500 . ?
C11A C10A 1.3900 . ?
C10A C9A 1.3900 . ?
C10A O1A 1.357(15) . ?
C9A C14A 1.3900 . ?
C14A H14A 0.9500 . ?
C14A C13A 1.3900 . ?
C13A O2A 1.390(18) . ?
N2A C0AA 1.52(6) . ?
N2A C3A 1.51(5) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C0AA H0AA 0.9900 . ?
C0AA H0AB 0.9900 . ?
C0AA N1A 1.44(4) . ?
C3A H3A 1.0000 . ?
C3A C2A 1.33(5) . ?
C3A C4A 1.47(5) . ?
O2A C16A 1.41(3) . ?
N1A C2A 1.55(5) . ?
N1A C51A 1.43(6) . ?
C2A H2A 1.0000 . ?
C2A C7A 1.47(4) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.70(6) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A N4A 1.46(5) . ?
C19A H19A 1.0000 . ?
C19A C20A 1.45(3) . ?
C19A C24A 1.541(19) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C51A C46A 1.72(4) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C6A 1.56(7) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.77(7) . ?
N4A C20A 1.50(3) . ?
N4A C25A 1.55(5) . ?
C20A H20A 1.0000 . ?
C20A C21A 1.54(2) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C23A 1.56(3) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.41(5) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.51(2) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C22A 1.50(2) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
O6A C47A 1.35(3) . ?
O6A C50A 1.34(5) . ?
O5A C44A 1.34(2) . ?
O5A C49A 1.31(4) . ?
C43A C44A 1.3900 . ?
C43A C48A 1.3900 . ?
C43A C42A 1.54(2) . ?
C44A C45A 1.3900 . ?
C45A H45A 0.9500 . ?
C45A C46A 1.3900 . ?
C46A C47A 1.3900 . ?
C47A C48A 1.3900 . ?
C48A H48A 0.9500 . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
O3A C32A 1.46(2) . ?
O3A C27A 1.33(2) . ?
C49A H49A 0.9800 . ?
C49A H49B 0.9800 . ?
C49A H49C 0.9800 . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C42A N6A 1.45(2) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C29A C28A 1.3900 . ?
C29A C30A 1.3900 . ?
C29A C34A 1.63(6) . ?
C28A H28A 0.9500 . ?
C28A C27A 1.3900 . ?
C27A C26A 1.3900 . ?
C26A C31A 1.3900 . ?
C31A H31A 0.9500 . ?
C31A C30A 1.3900 . ?
C30A O4A 1.39(3) . ?
O4A C33A 1.42(2) . ?
N6A C35A 1.46(3) . ?
N6A C37A 1.46(3) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C34A N5A 1.45(6) . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C35A N5A 1.52(3) . ?
C37A H37A 1.0000 . ?
C37A C36A 1.50(3) . ?
C37A C38A 1.519(19) . ?
N5A C36A 1.58(5) . ?
C36A H36A 1.0000 . ?
C36A C41A 1.51(2) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C38A C39A 1.59(2) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C41A C40A 1.55(2) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C39A C40A 1.48(3) . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
O1A C15A 1.27(2) . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C88A H88C 0.9900 . ?
C88A H88D 0.9900 . ?
C91A H91C 0.9900 . ?
C91A H91D 0.9900 . ?
O9A C77A 1.386(18) . ?
O9A C82A 1.43(2) . ?
O10A C80A 1.373(18) . ?
O10A C83A 1.43(2) . ?
C77A C78A 1.408(19) . ?
C78A H78A 0.9500 . ?
C80A C81A 1.391(19) . ?
C81A H81A 0.9500 . ?
C82A H82D 0.9800 . ?
C82A H82E 0.9800 . ?
C82A H82F 0.9800 . ?
C83A H83D 0.9800 . ?
C83A H83E 0.9800 . ?
C83A H83F 0.9800 . ?
O7A C66A 1.47(2) . ?
C66A H66D 0.9800 . ?
C66A H66E 0.9798 . ?
C66A H66F 0.9801 . ?

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
Cl1 C102 H10F 107.6 . . ?
Cl1 C102 H10G 107.6 . . ?
H10F C102 H10G 107.0 . . ?
C103 C102 Cl1 119(3) . . ?
C103 C102 H10F 107.6 . . ?
C103 C102 H10G 107.6 . . ?
C102 C103 H10H 108.0 . . ?
C102 C103 H10I 108.0 . . ?
C102 C103 C104 117(3) . . ?
H10H C103 H10I 107.3 . . ?
C104 C103 H10H 108.0 . . ?
C104 C103 H10I 108.0 . . ?
C103 C104 H10J 103.8 . . ?
C103 C104 H10K 103.8 . . ?
C103 C104 C105 133(3) . . ?
H10J C104 H10K 105.4 . . ?
C105 C104 H10J 103.8 . . ?
C105 C104 H10K 103.8 . . ?
C104 C105 H10L 102.7 . . ?
C104 C105 H10M 116.2 . . ?
C104 C105 H10N 109.2 . . ?
H10L C105 H10M 109.5 . . ?
H10L C105 H10N 109.5 . . ?
H10M C105 H10N 109.5 . . ?
Cl1A C1AA H1AD 107.4 . . ?
Cl1A C1AA H1AE 107.4 . . ?
H1AD C1AA H1AE 106.9 . . ?
C2AA C1AA Cl1A 120(3) . . ?
C2AA C1AA H1AD 107.4 . . ?
C2AA C1AA H1AE 107.4 . . ?
C1AA C2AA H2AA 107.9 . . ?
C1AA C2AA H2AB 107.9 . . ?
H2AA C2AA H2AB 107.2 . . ?
C3AA C2AA C1AA 118(3) . . ?
C3AA C2AA H2AA 107.9 . . ?
C3AA C2AA H2AB 107.9 . . ?
C2AA C3AA H3AA 106.1 . . ?
C2AA C3AA H3AB 106.0 . . ?
C2AA C3AA C4AA 125(4) . . ?
H3AA C3AA H3AB 106.3 . . ?
C4AA C3AA H3AA 106.1 . . ?
C4AA C3AA H3AB 106.0 . . ?
C3AA C4AA H4AC 109.5 . . ?
C3AA C4AA H4AD 109.5 . . ?
C3AA C4AA H4AE 109.5 . . ?
H4AC C4AA H4AD 109.5 . . ?
H4AC C4AA H4AE 109.5 . . ?
H4AD C4AA H4AE 109.5 . . ?
Cl2 C106 H10O 106.3 . . ?
Cl2 C106 H10P 106.3 . . ?
H10O C106 H10P 106.4 . . ?
C107 C106 Cl2 124(2) . . ?
C107 C106 H10O 106.3 . . ?
C107 C106 H10P 106.3 . . ?
C106 C107 H10Q 108.6 . . ?
C106 C107 H10R 108.6 . . ?
C106 C107 C108 115(2) . . ?
H10Q C107 H10R 107.6 . . ?
C108 C107 H10Q 108.6 . . ?
C108 C107 H10R 108.6 . . ?
C107 C108 H10S 105.9 . . ?
C107 C108 H10T 105.9 . . ?
H10S C108 H10T 106.3 . . ?
C109 C108 C107 126(2) . . ?
C109 C108 H10S 105.9 . . ?
C109 C108 H10T 105.9 . . ?
C108 C109 H10U 109.5 . . ?
C108 C109 H10V 109.5 . . ?
C108 C109 H10W 109.5 . . ?
H10U C109 H10V 109.5 . . ?
H10U C109 H10W 109.5 . . ?
H10V C109 H10W 109.5 . . ?
Cl2A C5AA H5AC 113.2 . . ?
Cl2A C5AA H5AD 113.2 . . ?
H5AC C5AA H5AD 110.6 . . ?
C6AA C5AA Cl2A 92.4(19) . . ?
C6AA C5AA H5AC 113.2 . . ?
C6AA C5AA H5AD 113.2 . . ?
C5AA C6AA H6AC 109.2 . . ?
C5AA C6AA H6AD 109.2 . . ?
H6AC C6AA H6AD 107.9 . . ?
C7AA C6AA C5AA 112(3) . . ?
C7AA C6AA H6AC 109.2 . . ?
C7AA C6AA H6AD 109.2 . . ?
C6AA C7AA H7AC 111.5 . . ?
C6AA C7AA H7AD 111.5 . . ?
H7AC C7AA H7AD 109.3 . . ?
C8AA C7AA C6AA 101(2) . . ?
C8AA C7AA H7AC 111.5 . . ?
C8AA C7AA H7AD 111.5 . . ?
C7AA C8AA H8AA 109.5 . . ?
C7AA C8AA H8AB 109.5 . . ?
C7AA C8AA H8AC 109.5 . . ?
H8AA C8AA H8AB 109.5 . . ?
H8AA C8AA H8AC 109.5 . . ?
H8AB C8AA H8AC 109.5 . . ?
Cl3 C110 H11B 106.1 . . ?
Cl3 C110 H11C 106.1 . . ?
H11B C110 H11C 106.3 . . ?
C111 C110 Cl3 125(2) . . ?
C111 C110 H11B 106.1 . . ?
C111 C110 H11C 106.1 . . ?
C110 C111 H11D 107.8 . . ?
C110 C111 H11E 107.8 . . ?
C110 C111 C112 118(2) . . ?
H11D C111 H11E 107.2 . . ?
C112 C111 H11D 107.8 . . ?
C112 C111 H11E 107.8 . . ?
C111 C112 H11F 105.5 . . ?
C111 C112 H11G 105.5 . . ?
C111 C112 C113 127(2) . . ?
H11F C112 H11G 106.1 . . ?
C113 C112 H11F 105.5 . . ?
C113 C112 H11G 105.5 . . ?
C112 C113 H11H 109.5 . . ?
C112 C113 H11I 109.5 . . ?
C112 C113 H11J 109.5 . . ?
H11H C113 H11I 109.5 . . ?
H11H C113 H11J 109.5 . . ?
H11I C113 H11J 109.5 . . ?
C15 O1 C10 114.3(14) . . ?
C13 O2 C16 117.7(13) . . ?
C32 O3 C27 115.2(18) . . ?
C30 O4 C33 118.2(18) . . ?
C49 O5 C44 112(3) . . ?
C47 O6 C50 113(3) . . ?
C1 N1 C51 111(3) . . ?
C2 N1 C1 102(2) . . ?
C2 N1 C51 116(3) . . ?
C1 N2 C8 107(4) . . ?
C3 N2 C1 108(2) . . ?
C3 N2 C8 110(3) . . ?
C17 N3 C18 109.2(19) . . ?
C19 N3 C17 112.0(15) . . ?
C19 N3 C18 100.0(19) . . ?
C18 N4 C20 107(2) . . ?
C25 N4 C18 107(3) . . ?
C25 N4 C20 105(3) . . ?
C34 N5 C35 116(3) . . ?
C36 N5 C34 120(3) . . ?
C36 N5 C35 109(2) . . ?
C37 N6 C35 108(2) . . ?
C37 N6 C42 117(2) . . ?
C42 N6 C35 109(2) . . ?
N1 C1 N2 105(3) . . ?
N1 C1 H1A 110.7 . . ?
N1 C1 H1B 110.7 . . ?
N2 C1 H1A 110.7 . . ?
N2 C1 H1B 110.7 . . ?
H1A C1 H1B 108.8 . . ?
N1 C2 H2 110.4 . . ?
N1 C2 C3 101(2) . . ?
N1 C2 C7 116(3) . . ?
C3 C2 H2 110.4 . . ?
C7 C2 H2 110.4 . . ?
C7 C2 C3 109(3) . . ?
N2 C3 C2 98(3) . . ?
N2 C3 H3 107.4 . . ?
N2 C3 C4 123(3) . . ?
C2 C3 H3 107.4 . . ?
C4 C3 C2 113(3) . . ?
C4 C3 H3 107.4 . . ?
C3 C4 H4A 109.9 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 108.3 . . ?
C5 C4 C3 109(3) . . ?
C5 C4 H4A 109.9 . . ?
C5 C4 H4B 109.9 . . ?
C4 C5 H5 113.6 . . ?
C6 C5 C4 133(4) . . ?
C6 C5 H5 113.6 . . ?
C5 C6 H6 121.9 . . ?
C5 C6 C7 116(3) . . ?
C7 C6 H6 121.9 . . ?
C2 C7 C6 112(3) . . ?
C2 C7 H7A 109.3 . . ?
C2 C7 H7B 109.3 . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
N2 C8 H8B 108.8 . . ?
N2 C8 H8C 108.8 . . ?
N2 C8 C9 114(2) . . ?
H8B C8 H8C 107.7 . . ?
C9 C8 H8B 108.8 . . ?
C9 C8 H8C 108.8 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 C17 122.3(10) . . ?
C13 C12 C17 117.6(10) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
O1 C10 C11 118.6(10) . . ?
O1 C10 C9 121.2(10) . . ?
C9 C10 C11 120.0 . . ?
C10 C9 C8 119.0(9) . . ?
C10 C9 C14 120.0 . . ?
C14 C9 C8 121.0(9) . . ?
C9 C14 H14 120.0 . . ?
C9 C14 C13 120.0 . . ?
C13 C14 H14 120.0 . . ?
O2 C13 C12 117.3(9) . . ?
O2 C13 C14 122.7(9) . . ?
C14 C13 C12 120.0 . . ?
O1 C15 H15D 109.5 . . ?
O1 C15 H15E 109.5 . . ?
O1 C15 H15F 109.5 . . ?
H15D C15 H15E 109.5 . . ?
H15D C15 H15F 109.5 . . ?
H15E C15 H15F 109.5 . . ?
O2 C16 H16D 109.5 . . ?
O2 C16 H16E 109.5 . . ?
O2 C16 H16F 109.5 . . ?
H16D C16 H16E 109.5 . . ?
H16D C16 H16F 109.5 . . ?
H16E C16 H16F 109.5 . . ?
N3 C17 C12 111.4(13) . . ?
N3 C17 H17C 109.4 . . ?
N3 C17 H17D 109.4 . . ?
C12 C17 H17C 109.4 . . ?
C12 C17 H17D 109.4 . . ?
H17C C17 H17D 108.0 . . ?
N3 C18 H18C 110.4 . . ?
N3 C18 H18D 110.4 . . ?
N4 C18 N3 107(2) . . ?
N4 C18 H18C 110.4 . . ?
N4 C18 H18D 110.4 . . ?
H18C C18 H18D 108.6 . . ?
N3 C19 H19 109.2 . . ?
N3 C19 C20 102.8(16) . . ?
N3 C19 C24 116.1(17) . . ?
C20 C19 H19 109.2 . . ?
C20 C19 C24 109.9(16) . . ?
C24 C19 H19 109.2 . . ?
N4 C20 C19 100.3(15) . . ?
N4 C20 H20 110.0 . . ?
N4 C20 C21 115.6(19) . . ?
C19 C20 H20 110.0 . . ?
C19 C20 C21 110.7(14) . . ?
C21 C20 H20 110.0 . . ?
C20 C21 H21C 109.9 . . ?
C20 C21 H21D 109.9 . . ?
H21C C21 H21D 108.3 . . ?
C22 C21 C20 108.9(16) . . ?
C22 C21 H21C 109.9 . . ?
C22 C21 H21D 109.9 . . ?
C21 C22 H22C 108.7 . . ?
C21 C22 H22D 108.7 . . ?
H22C C22 H22D 107.6 . . ?
C23 C22 C21 114.1(13) . . ?
C23 C22 H22C 108.7 . . ?
C23 C22 H22D 108.7 . . ?
C22 C23 H23C 108.9 . . ?
C22 C23 H23D 108.9 . . ?
C22 C23 C24 113.4(14) . . ?
H23C C23 H23D 107.7 . . ?
C24 C23 H23C 108.9 . . ?
C24 C23 H23D 108.9 . . ?
C19 C24 C23 106.8(15) . . ?
C19 C24 H24C 110.4 . . ?
C19 C24 H24D 110.4 . . ?
C23 C24 H24C 110.4 . . ?
C23 C24 H24D 110.4 . . ?
H24C C24 H24D 108.6 . . ?
N4 C25 H25C 110.0 . . ?
N4 C25 H25D 110.0 . . ?
N4 C25 C26 109(3) . . ?
H25C C25 H25D 108.3 . . ?
C26 C25 H25C 110.0 . . ?
C26 C25 H25D 110.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 C34 120(2) . . ?
C30 C29 C34 120(2) . . ?
C29 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C27 O3 124.6(13) . . ?
C26 C27 O3 115.3(13) . . ?
C26 C27 C28 120.0 . . ?
C27 C26 C25 120.3(19) . . ?
C27 C26 C31 120.0 . . ?
C31 C26 C25 119.3(19) . . ?
C26 C31 H31 120.0 . . ?
C30 C31 C26 120.0 . . ?
C30 C31 H31 120.0 . . ?
O4 C30 C29 117.0(9) . . ?
O4 C30 C31 123.0(9) . . ?
C31 C30 C29 120.0 . . ?
O3 C32 H32D 109.5 . . ?
O3 C32 H32E 109.5 . . ?
O3 C32 H32F 109.5 . . ?
H32D C32 H32E 109.5 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
O4 C33 H33D 109.5 . . ?
O4 C33 H33E 109.5 . . ?
O4 C33 H33F 109.5 . . ?
H33D C33 H33E 109.5 . . ?
H33D C33 H33F 109.5 . . ?
H33E C33 H33F 109.5 . . ?
N5 C34 H34C 107.6 . . ?
N5 C34 H34D 107.6 . . ?
C29 C34 N5 119(4) . . ?
C29 C34 H34C 107.6 . . ?
C29 C34 H34D 107.6 . . ?
H34C C34 H34D 107.0 . . ?
N5 C35 H35C 112.2 . . ?
N5 C35 H35D 112.2 . . ?
N6 C35 N5 98(2) . . ?
N6 C35 H35C 112.2 . . ?
N6 C35 H35D 112.2 . . ?
H35C C35 H35D 109.8 . . ?
N5 C36 H36 106.5 . . ?
N5 C36 C37 106(2) . . ?
N5 C36 C41 120(2) . . ?
C37 C36 H36 106.5 . . ?
C37 C36 C41 110(2) . . ?
C41 C36 H36 106.5 . . ?
N6 C37 C36 99(2) . . ?
N6 C37 H37 109.9 . . ?
N6 C37 C38 114(2) . . ?
C36 C37 H37 109.9 . . ?
C36 C37 C38 113(2) . . ?
C38 C37 H37 109.9 . . ?
C37 C38 H38C 110.8 . . ?
C37 C38 H38D 110.8 . . ?
C37 C38 C39 105(2) . . ?
H38C C38 H38D 108.9 . . ?
C39 C38 H38C 110.8 . . ?
C39 C38 H38D 110.8 . . ?
C38 C39 H39C 109.1 . . ?
C38 C39 H39D 109.1 . . ?
H39C C39 H39D 107.9 . . ?
C40 C39 C38 112.4(18) . . ?
C40 C39 H39C 109.1 . . ?
C40 C39 H39D 109.1 . . ?
C39 C40 H40C 109.0 . . ?
C39 C40 H40D 109.0 . . ?
C39 C40 C41 113(2) . . ?
H40C C40 H40D 107.8 . . ?
C41 C40 H40C 109.0 . . ?
C41 C40 H40D 109.0 . . ?
C36 C41 C40 107(2) . . ?
C36 C41 H41C 110.3 . . ?
C36 C41 H41D 110.3 . . ?
C40 C41 H41C 110.3 . . ?
C40 C41 H41D 110.3 . . ?
H41C C41 H41D 108.5 . . ?
N6 C42 H42C 108.9 . . ?
N6 C42 H42D 108.9 . . ?
H42C C42 H42D 107.7 . . ?
C43 C42 N6 113.4(19) . . ?
C43 C42 H42C 108.9 . . ?
C43 C42 H42D 108.9 . . ?
C44 C43 C42 120.8(14) . . ?
C44 C43 C48 120.0 . . ?
C48 C43 C42 119.1(14) . . ?
O5 C44 C43 112.4(18) . . ?
O5 C44 C45 127.6(18) . . ?
C43 C44 C45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C47 120.0 . . ?
C45 C46 C51 123.6(19) . . ?
C47 C46 C51 116.2(19) . . ?
C46 C47 O6 112.2(14) . . ?
C48 C47 O6 127.8(14) . . ?
C48 C47 C46 120.0 . . ?
C43 C48 H48 120.0 . . ?
C47 C48 C43 120.0 . . ?
C47 C48 H48 120.0 . . ?
O5 C49 H49D 109.5 . . ?
O5 C49 H49E 109.5 . . ?
O5 C49 H49F 109.5 . . ?
H49D C49 H49E 109.5 . . ?
H49D C49 H49F 109.5 . . ?
H49E C49 H49F 109.5 . . ?
O6 C50 H50D 109.5 . . ?
O6 C50 H50E 109.5 . . ?
O6 C50 H50F 109.5 . . ?
H50D C50 H50E 109.5 . . ?
H50D C50 H50F 109.5 . . ?
H50E C50 H50F 109.5 . . ?
N1 C51 H51C 109.5 . . ?
N1 C51 H51D 109.5 . . ?
C46 C51 N1 111(3) . . ?
C46 C51 H51C 109.5 . . ?
C46 C51 H51D 109.5 . . ?
H51C C51 H51D 108.1 . . ?
C61 O7 C66 114(2) . . ?
C64 O8 C67 109(3) . . ?
C77 O9 C82 121.3(17) . . ?
C80 O10 C83 115.0(13) . . ?
C94 O11 C99 118.4(13) . . ?
C97 O12 C100 118.1(14) . . ?
C53 N7 C52 105.8(6) . . ?
C101 N7 C52 113.1(7) . . ?
C101 N7 C53 112.4(6) . . ?
C52 N8 C59 110.2(7) . . ?
C54 N8 C52 103.9(6) . . ?
C54 N8 C59 112.0(7) . . ?
C01Q N9 C68 112.0(7) . . ?
C01Q N9 C69 112.0(7) . . ?
C68 N9 C69 104.9(6) . . ?
C70 N10 C68 102.5(6) . . ?
C75 N10 C68 111.9(8) . . ?
C75 N10 C70 114.3(6) . . ?
C84 N11 C86 112.4(6) . . ?
C85 N11 C84 111.6(6) . . ?
C85 N11 C86 104.2(5) . . ?
C85 N12 C92 112.6(6) . . ?
C87 N12 C85 104.5(6) . . ?
C87 N12 C92 113.1(6) . . ?
N9 C01Q H01A 109.3 . . ?
N9 C01Q H01B 109.3 . . ?
N9 C01Q C63 111.6(7) . . ?
H01A C01Q H01B 108.0 . . ?
C63 C01Q H01A 109.3 . . ?
C63 C01Q H01B 109.3 . . ?
N7 C52 H52A 110.6 . . ?
N7 C52 H52B 110.6 . . ?
N8 C52 N7 105.5(6) . . ?
N8 C52 H52A 110.6 . . ?
N8 C52 H52B 110.6 . . ?
H52A C52 H52B 108.8 . . ?
N7 C53 H53 108.6 . . ?
N7 C53 C54 102.4(6) . . ?
N7 C53 C58 117.2(7) . . ?
C54 C53 H53 108.6 . . ?
C54 C53 C58 111.0(7) . . ?
C58 C53 H53 108.6 . . ?
N8 C54 C53 101.0(6) . . ?
N8 C54 H54 108.7 . . ?
N8 C54 C55 118.4(7) . . ?
C53 C54 H54 108.7 . . ?
C53 C54 C55 111.0(7) . . ?
C55 C54 H54 108.7 . . ?
C54 C55 H55A 110.2 . . ?
C54 C55 H55B 110.2 . . ?
C54 C55 C56 107.7(8) . . ?
H55A C55 H55B 108.5 . . ?
C56 C55 H55A 110.2 . . ?
C56 C55 H55B 110.2 . . ?
C55 C56 H56A 108.9 . . ?
C55 C56 H56B 108.9 . . ?
H56A C56 H56B 107.7 . . ?
C57 C56 C55 113.2(8) . . ?
C57 C56 H56A 108.9 . . ?
C57 C56 H56B 108.9 . . ?
C56 C57 H57A 108.8 . . ?
C56 C57 H57B 108.8 . . ?
C56 C57 C58 113.9(7) . . ?
H57A C57 H57B 107.7 . . ?
C58 C57 H57A 108.8 . . ?
C58 C57 H57B 108.8 . . ?
C53 C58 C57 108.0(8) . . ?
C53 C58 H58A 110.1 . . ?
C53 C58 H58B 110.1 . . ?
C57 C58 H58A 110.1 . . ?
C57 C58 H58B 110.1 . . ?
H58A C58 H58B 108.4 . . ?
N8 C59 H59A 109.1 . . ?
N8 C59 H59B 109.1 . . ?
N8 C59 C60 112.4(7) . . ?
H59A C59 H59B 107.9 . . ?
C60 C59 H59A 109.1 . . ?
C60 C59 H59B 109.1 . . ?
C62 C63 C01Q 120.5(4) . . ?
C62 C63 C64 120.0 . . ?
C64 C63 C01Q 119.5(4) . . ?
C63 C62 H62 120.0 . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H62 120.0 . . ?
O7 C61 C62 126.5(12) . . ?
O7 C61 C60 113.5(12) . . ?
C60 C61 C62 120.0 . . ?
O7A C61 C62 120.1(14) . . ?
O7A C61 C60 119.9(14) . . ?
C61 C60 C59 119.5(5) . . ?
C61 C60 C65 120.0 . . ?
C65 C60 C59 120.5(5) . . ?
C60 C65 H65 120.0 . . ?
C60 C65 C64 120.0 . . ?
C64 C65 H65 120.0 . . ?
O8 C64 C63 112.7(13) . . ?
O8 C64 C65 127.3(13) . . ?
C63 C64 O8A 122.4(10) . . ?
C65 C64 C63 120.0 . . ?
C65 C64 O8A 117.6(10) . . ?
O7 C66 H66A 109.5 . . ?
O7 C66 H66B 109.5 . . ?
O7 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O8 C67 H67A 109.5 . . ?
O8 C67 H67B 109.5 . . ?
O8 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N9 C68 H68A 110.3 . . ?
N9 C68 H68B 110.3 . . ?
N10 C68 N9 107.3(7) . . ?
N10 C68 H68A 110.3 . . ?
N10 C68 H68B 110.3 . . ?
H68A C68 H68B 108.5 . . ?
N9 C69 H69 108.9 . . ?
N9 C69 C70 101.9(6) . . ?
N9 C69 C74 116.7(7) . . ?
C70 C69 H69 108.9 . . ?
C70 C69 C74 111.1(7) . . ?
C74 C69 H69 108.9 . . ?
N10 C70 C69 101.3(6) . . ?
N10 C70 H70 109.5 . . ?
N10 C70 C71 116.7(7) . . ?
C69 C70 H70 109.5 . . ?
C69 C70 C71 110.0(7) . . ?
C71 C70 H70 109.5 . . ?
C70 C71 H71A 110.3 . . ?
C70 C71 H71B 110.3 . . ?
C70 C71 C72 107.3(7) . . ?
H71A C71 H71B 108.5 . . ?
C72 C71 H71A 110.3 . . ?
C72 C71 H71B 110.3 . . ?
C71 C72 H72A 109.0 . . ?
C71 C72 H72B 109.0 . . ?
H72A C72 H72B 107.8 . . ?
C73 C72 C71 113.0(7) . . ?
C73 C72 H72A 109.0 . . ?
C73 C72 H72B 109.0 . . ?
C72 C73 H73A 109.0 . . ?
C72 C73 H73B 109.0 . . ?
C72 C73 C74 113.1(8) . . ?
H73A C73 H73B 107.8 . . ?
C74 C73 H73A 109.0 . . ?
C74 C73 H73B 109.0 . . ?
C69 C74 C73 107.4(7) . . ?
C69 C74 H74A 110.2 . . ?
C69 C74 H74B 110.2 . . ?
C73 C74 H74A 110.2 . . ?
C73 C74 H74B 110.2 . . ?
H74A C74 H74B 108.5 . . ?
N10 C75 H75A 109.0 . . ?
N10 C75 H75B 109.0 . . ?
N10 C75 C76 113.1(7) . . ?
H75A C75 H75B 107.8 . . ?
C76 C75 H75A 109.0 . . ?
C76 C75 H75B 109.0 . . ?
C77 C76 C75 119.9(6) . . ?
C77 C76 C81 120.0 . . ?
C81 C76 C75 120.0(6) . . ?
C77A C76 C75 117.1(9) . . ?
C81A C76 C75 121.5(10) . . ?
C81A C76 C77A 121.4(13) . . ?
O9 C77 C76 119.8(9) . . ?
O9 C77 C78 120.2(9) . . ?
C76 C77 C78 120.0 . . ?
C77 C78 H78 120.0 . . ?
C79 C78 C77 120.0 . . ?
C79 C78 H78 120.0 . . ?
C78 C79 C84 119.9(5) . . ?
C80 C79 C78 120.0 . . ?
C80 C79 C84 120.1(5) . . ?
C78A C79 C84 120.2(10) . . ?
C80A C79 C84 120.7(9) . . ?
C80A C79 C78A 119.1(13) . . ?
C79 C80 O10 114.9(7) . . ?
C79 C80 C81 120.0 . . ?
C81 C80 O10 125.1(7) . . ?
C76 C81 H81 120.0 . . ?
C80 C81 C76 120.0 . . ?
C80 C81 H81 120.0 . . ?
O9 C82 H82A 109.5 . . ?
O9 C82 H82B 109.5 . . ?
O9 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O10 C83 H83A 109.5 . . ?
O10 C83 H83B 109.5 . . ?
O10 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
N11 C84 C79 111.9(7) . . ?
N11 C84 H84A 109.2 . . ?
N11 C84 H84B 109.2 . . ?
C79 C84 H84A 109.2 . . ?
C79 C84 H84B 109.2 . . ?
H84A C84 H84B 107.9 . . ?
N11 C85 N12 106.3(6) . . ?
N11 C85 H85A 110.5 . . ?
N11 C85 H85B 110.5 . . ?
N12 C85 H85A 110.5 . . ?
N12 C85 H85B 110.5 . . ?
H85A C85 H85B 108.7 . . ?
N11 C86 H86 113.1 . . ?
N11 C86 H86A 104.7 . . ?
N11 C86 C87 100.5(6) . . ?
N11 C86 C91 109.2(10) . . ?
N11 C86 C91A 124.4(9) . . ?
C87 C86 H86 113.1 . . ?
C87 C86 H86A 104.7 . . ?
C87 C86 C91 107.0(9) . . ?
C91 C86 H86 113.1 . . ?
C91A C86 H86A 104.7 . . ?
C91A C86 C87 116.0(9) . . ?
N12 C87 C86 100.3(6) . . ?
N12 C87 H87 113.5 . . ?
N12 C87 H87A 104.9 . . ?
N12 C87 C88 109.1(9) . . ?
N12 C87 C88A 126.9(12) . . ?
C86 C87 H87 113.5 . . ?
C86 C87 H87A 104.9 . . ?
C86 C87 C88 105.8(10) . . ?
C88 C87 H87 113.5 . . ?
C88A C87 C86 113.1(12) . . ?
C88A C87 H87A 104.9 . . ?
C87 C88 H88A 110.5 . . ?
C87 C88 H88B 110.5 . . ?
H88A C88 H88B 108.7 . . ?
C89 C88 C87 106.3(13) . . ?
C89 C88 H88A 110.5 . . ?
C89 C88 H88B 110.5 . . ?
C88 C89 H89A 107.7 . . ?
C88 C89 H89B 107.7 . . ?
C88 C89 C90 118.6(13) . . ?
H89A C89 H89B 107.1 . . ?
C90 C89 H89A 107.7 . . ?
C90 C89 H89B 107.7 . . ?
H89C C89A H89D 110.3 . . ?
C90A C89A H89C 112.8 . . ?
C90A C89A H89D 112.8 . . ?
C88A C89A H89C 112.8 . . ?
C88A C89A H89D 112.8 . . ?
C88A C89A C90A 94.6(16) . . ?
C89 C90 H90A 107.0 . . ?
C89 C90 H90B 107.0 . . ?
H90A C90 H90B 106.8 . . ?
C91 C90 C89 121.2(14) . . ?
C91 C90 H90A 107.0 . . ?
C91 C90 H90B 107.0 . . ?
C89A C90A H90C 112.6 . . ?
C89A C90A H90D 112.6 . . ?
H90C C90A H90D 110.1 . . ?
C91A C90A C89A 95.8(13) . . ?
C91A C90A H90C 112.6 . . ?
C91A C90A H90D 112.6 . . ?
C86 C91 H91A 110.1 . . ?
C86 C91 H91B 110.1 . . ?
C90 C91 C86 108.2(14) . . ?
C90 C91 H91A 110.1 . . ?
C90 C91 H91B 110.1 . . ?
H91A C91 H91B 108.4 . . ?
N12 C92 H92A 109.4 . . ?
N12 C92 H92B 109.4 . . ?
N12 C92 C93 111.4(7) . . ?
H92A C92 H92B 108.0 . . ?
C93 C92 H92A 109.4 . . ?
C93 C92 H92B 109.4 . . ?
C94 C93 C92 119.9(8) . . ?
C98 C93 C92 121.9(8) . . ?
C98 C93 C94 118.2(8) . . ?
C93 C94 O11 115.3(9) . . ?
C93 C94 C95 118.4(8) . . ?
C95 C94 O11 124.5(10) . . ?
O11A C94 C93 114.5(10) . . ?
O11A C94 C95 123.7(10) . . ?
C94 C95 H95 118.5 . . ?
C96 C95 C94 123.0(8) . . ?
C96 C95 H95 118.5 . . ?
C95 C96 C97 117.6(8) . . ?
C95 C96 C101 121.3(7) . . ?
C97 C96 C101 121.1(8) . . ?
C96 C97 O12 117.8(9) . . ?
C96 C97 C98 122.1(8) . . ?
C96 C97 O12A 114.0(11) . . ?
C98 C97 O12 117.4(10) . . ?
C98 C97 O12A 122.5(11) . . ?
C93 C98 C97 120.6(8) . . ?
C93 C98 H98 119.7 . . ?
C97 C98 H98 119.7 . . ?
O11 C99 H99A 109.5 . . ?
O11 C99 H99B 109.5 . . ?
O11 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
O12 C100 H10A 109.5 . . ?
O12 C100 H10B 109.5 . . ?
O12 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
N7 C101 C96 113.8(7) . . ?
N7 C101 H10D 108.8 . . ?
N7 C101 H10E 108.8 . . ?
C96 C101 H10D 108.8 . . ?
C96 C101 H10E 108.8 . . ?
H10D C101 H10E 107.7 . . ?
C94 O11A C99A 115.8(14) . . ?
O11A C99A H99D 109.5 . . ?
O11A C99A H99E 109.5 . . ?
O11A C99A H99F 109.5 . . ?
H99D C99A H99E 109.5 . . ?
H99D C99A H99F 109.5 . . ?
H99E C99A H99F 109.5 . . ?
C1A O12A C97 119.4(16) . . ?
O12A C1A H1AA 109.5 . . ?
O12A C1A H1AB 109.5 . . ?
O12A C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
H67D C67A H67E 109.5 . . ?
H67D C67A H67F 109.5 . . ?
H67E C67A H67F 109.5 . . ?
O8A C67A H67D 109.5 . . ?
O8A C67A H67E 109.5 . . ?
O8A C67A H67F 109.5 . . ?
C18A N3A C17A 117(3) . . ?
C19A N3A C17A 116.9(19) . . ?
C19A N3A C18A 106(2) . . ?
C9A C8A H8A 124.1 . . ?
N2A C8A H8A 124.1 . . ?
N2A C8A C9A 112(3) . . ?
C11A C12A C13A 120.0 . . ?
C11A C12A C17A 120.1(11) . . ?
C13A C12A C17A 119.9(11) . . ?
C12A C11A H11A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
O1A C10A C11A 124.7(8) . . ?
O1A C10A C9A 115.3(8) . . ?
C10A C9A C8A 119.4(10) . . ?
C14A C9A C8A 120.6(10) . . ?
C14A C9A C10A 120.0 . . ?
C9A C14A H14A 120.0 . . ?
C9A C14A C13A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C14A C13A C12A 120.0 . . ?
O2A C13A C12A 116.3(12) . . ?
O2A C13A C14A 123.7(12) . . ?
C8A N2A C0AA 118(5) . . ?
C8A N2A C3A 114(4) . . ?
C3A N2A C0AA 100(3) . . ?
N3A C17A C12A 112.5(16) . . ?
N3A C17A H17A 109.1 . . ?
N3A C17A H17B 109.1 . . ?
C12A C17A H17A 109.1 . . ?
C12A C17A H17B 109.1 . . ?
H17A C17A H17B 107.8 . . ?
N2A C0AA H0AA 110.1 . . ?
N2A C0AA H0AB 110.1 . . ?
H0AA C0AA H0AB 108.4 . . ?
N1A C0AA N2A 108(3) . . ?
N1A C0AA H0AA 110.1 . . ?
N1A C0AA H0AB 110.1 . . ?
N2A C3A H3A 108.1 . . ?
C2A C3A N2A 109(3) . . ?
C2A C3A H3A 108.1 . . ?
C2A C3A C4A 115(4) . . ?
C4A C3A N2A 108(3) . . ?
C4A C3A H3A 108.1 . . ?
C13A O2A C16A 119.2(16) . . ?
C0AA N1A C2A 103(3) . . ?
C51A N1A C0AA 115(4) . . ?
C51A N1A C2A 111(4) . . ?
C3A C2A N1A 101(3) . . ?
C3A C2A H2A 109.8 . . ?
C3A C2A C7A 110(4) . . ?
N1A C2A H2A 109.8 . . ?
C7A C2A N1A 115(3) . . ?
C7A C2A H2A 109.8 . . ?
C3A C4A H4AA 112.0 . . ?
C3A C4A H4AB 112.0 . . ?
C3A C4A C5A 99(3) . . ?
H4AA C4A H4AB 109.7 . . ?
C5A C4A H4AA 112.0 . . ?
C5A C4A H4AB 112.0 . . ?
O2A C16A H16A 109.5 . . ?
O2A C16A H16B 109.5 . . ?
O2A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
N3A C18A H18A 110.4 . . ?
N3A C18A H18B 110.4 . . ?
H18A C18A H18B 108.6 . . ?
N4A C18A N3A 107(3) . . ?
N4A C18A H18A 110.4 . . ?
N4A C18A H18B 110.4 . . ?
N3A C19A H19A 108.3 . . ?
N3A C19A C20A 102.2(19) . . ?
N3A C19A C24A 118.2(19) . . ?
C20A C19A H19A 108.3 . . ?
C20A C19A C24A 111.2(19) . . ?
C24A C19A H19A 108.3 . . ?
N1A C51A H51A 109.7 . . ?
N1A C51A H51B 109.7 . . ?
N1A C51A C46A 110(3) . . ?
H51A C51A H51B 108.2 . . ?
C46A C51A H51A 109.7 . . ?
C46A C51A H51B 109.7 . . ?
C2A C7A H7AA 111.7 . . ?
C2A C7A H7AB 111.7 . . ?
C2A C7A C6A 100(3) . . ?
H7AA C7A H7AB 109.5 . . ?
C6A C7A H7AA 111.7 . . ?
C6A C7A H7AB 111.7 . . ?
C4A C5A H5AA 113.1 . . ?
C4A C5A H5AB 113.1 . . ?
C4A C5A C6A 93(3) . . ?
H5AA C5A H5AB 110.5 . . ?
C6A C5A H5AA 113.1 . . ?
C6A C5A H5AB 113.1 . . ?
C18A N4A C20A 102(3) . . ?
C18A N4A C25A 115(4) . . ?
C20A N4A C25A 124(3) . . ?
C19A C20A N4A 103(2) . . ?
C19A C20A H20A 108.3 . . ?
C19A C20A C21A 112.5(18) . . ?
N4A C20A H20A 108.3 . . ?
N4A C20A C21A 116(2) . . ?
C21A C20A H20A 108.3 . . ?
C19A C24A H24A 110.7 . . ?
C19A C24A H24B 110.7 . . ?
C19A C24A C23A 105.4(17) . . ?
H24A C24A H24B 108.8 . . ?
C23A C24A H24A 110.7 . . ?
C23A C24A H24B 110.7 . . ?
C7A C6A C5A 99(3) . . ?
C7A C6A H6AA 111.9 . . ?
C7A C6A H6AB 111.9 . . ?
C5A C6A H6AA 111.9 . . ?
C5A C6A H6AB 111.9 . . ?
H6AA C6A H6AB 109.6 . . ?
N4A C25A H25A 109.1 . . ?
N4A C25A H25B 109.1 . . ?
H25A C25A H25B 107.8 . . ?
C26A C25A N4A 112(3) . . ?
C26A C25A H25A 109.1 . . ?
C26A C25A H25B 109.1 . . ?
C20A C21A H21A 110.1 . . ?
C20A C21A H21B 110.1 . . ?
H21A C21A H21B 108.4 . . ?
C22A C21A C20A 108.1(18) . . ?
C22A C21A H21A 110.1 . . ?
C22A C21A H21B 110.1 . . ?
C24A C23A H23A 109.2 . . ?
C24A C23A H23B 109.2 . . ?
H23A C23A H23B 107.9 . . ?
C22A C23A C24A 111.9(16) . . ?
C22A C23A H23A 109.2 . . ?
C22A C23A H23B 109.2 . . ?
C21A C22A H22A 109.2 . . ?
C21A C22A H22B 109.2 . . ?
C23A C22A C21A 112.0(15) . . ?
C23A C22A H22A 109.2 . . ?
C23A C22A H22B 109.2 . . ?
H22A C22A H22B 107.9 . . ?
C50A O6A C47A 117(3) . . ?
C49A O5A C44A 118.8(19) . . ?
C44A C43A C48A 120.0 . . ?
C44A C43A C42A 119.8(9) . . ?
C48A C43A C42A 120.2(9) . . ?
O5A C44A C43A 118.1(9) . . ?
O5A C44A C45A 121.9(9) . . ?
C43A C44A C45A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C44A C45A C46A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
C45A C46A C51A 115(2) . . ?
C47A C46A C51A 123(2) . . ?
C47A C46A C45A 120.0 . . ?
O6A C47A C46A 117.1(17) . . ?
O6A C47A C48A 122.8(17) . . ?
C48A C47A C46A 120.0 . . ?
C43A C48A H48A 120.0 . . ?
C47A C48A C43A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
O6A C50A H50A 109.5 . . ?
O6A C50A H50B 109.5 . . ?
O6A C50A H50C 109.5 . . ?
H50A C50A H50B 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C27A O3A C32A 119.0(18) . . ?
O5A C49A H49A 109.5 . . ?
O5A C49A H49B 109.5 . . ?
O5A C49A H49C 109.5 . . ?
H49A C49A H49B 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C43A C42A H42A 109.3 . . ?
C43A C42A H42B 109.3 . . ?
H42A C42A H42B 107.9 . . ?
N6A C42A C43A 111.8(16) . . ?
N6A C42A H42A 109.3 . . ?
N6A C42A H42B 109.3 . . ?
O3A C32A H32A 109.5 . . ?
O3A C32A H32B 109.5 . . ?
O3A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C28A C29A C30A 120.0 . . ?
C28A C29A C34A 124(2) . . ?
C30A C29A C34A 116(2) . . ?
C29A C28A H28A 120.0 . . ?
C27A C28A C29A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
O3A C27A C28A 120.3(15) . . ?
O3A C27A C26A 119.7(15) . . ?
C28A C27A C26A 120.0 . . ?
C27A C26A C25A 118(2) . . ?
C31A C26A C25A 121(3) . . ?
C31A C26A C27A 120.0 . . ?
C26A C31A H31A 120.0 . . ?
C30A C31A C26A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C31A C30A C29A 120.0 . . ?
O4A C30A C29A 117.6(9) . . ?
O4A C30A C31A 122.3(9) . . ?
C30A O4A C33A 116(2) . . ?
C42A N6A C35A 112.6(18) . . ?
C42A N6A C37A 113.5(18) . . ?
C37A N6A C35A 100.5(18) . . ?
C29A C34A H34A 110.2 . . ?
C29A C34A H34B 110.2 . . ?
H34A C34A H34B 108.5 . . ?
N5A C34A C29A 108(4) . . ?
N5A C34A H34A 110.2 . . ?
N5A C34A H34B 110.2 . . ?
O4A C33A H33A 109.5 . . ?
O4A C33A H33B 109.5 . . ?
O4A C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
N6A C35A H35A 109.4 . . ?
N6A C35A H35B 109.4 . . ?
N6A C35A N5A 111.2(19) . . ?
H35A C35A H35B 108.0 . . ?
N5A C35A H35A 109.4 . . ?
N5A C35A H35B 109.4 . . ?
N6A C37A H37A 108.6 . . ?
N6A C37A C36A 101.0(17) . . ?
N6A C37A C38A 119(2) . . ?
C36A C37A H37A 108.6 . . ?
C36A C37A C38A 110.1(18) . . ?
C38A C37A H37A 108.6 . . ?
C34A N5A C35A 108(3) . . ?
C34A N5A C36A 102(3) . . ?
C35A N5A C36A 98(2) . . ?
C37A C36A N5A 99.9(19) . . ?
C37A C36A H36A 111.8 . . ?
C37A C36A C41A 112(2) . . ?
N5A C36A H36A 111.8 . . ?
C41A C36A N5A 109(3) . . ?
C41A C36A H36A 111.8 . . ?
C37A C38A H38A 110.0 . . ?
C37A C38A H38B 110.0 . . ?
C37A C38A C39A 108.3(17) . . ?
H38A C38A H38B 108.4 . . ?
C39A C38A H38A 110.0 . . ?
C39A C38A H38B 110.0 . . ?
C36A C41A H41A 110.6 . . ?
C36A C41A H41B 110.6 . . ?
C36A C41A C40A 106(2) . . ?
H41A C41A H41B 108.7 . . ?
C40A C41A H41A 110.6 . . ?
C40A C41A H41B 110.6 . . ?
C38A C39A H39A 109.3 . . ?
C38A C39A H39B 109.3 . . ?
H39A C39A H39B 108.0 . . ?
C40A C39A C38A 111.5(15) . . ?
C40A C39A H39A 109.3 . . ?
C40A C39A H39B 109.3 . . ?
C41A C40A H40A 108.8 . . ?
C41A C40A H40B 108.8 . . ?
C39A C40A C41A 113.8(17) . . ?
C39A C40A H40A 108.8 . . ?
C39A C40A H40B 108.8 . . ?
H40A C40A H40B 107.7 . . ?
C15A O1A C10A 119.6(15) . . ?
O1A C15A H15A 109.5 . . ?
O1A C15A H15B 109.5 . . ?
O1A C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C87 C88A C89A 108.6(16) . . ?
C87 C88A H88C 110.0 . . ?
C87 C88A H88D 110.0 . . ?
C89A C88A H88C 110.0 . . ?
C89A C88A H88D 110.0 . . ?
H88C C88A H88D 108.3 . . ?
C86 C91A C90A 108.6(13) . . ?
C86 C91A H91C 110.0 . . ?
C86 C91A H91D 110.0 . . ?
C90A C91A H91C 110.0 . . ?
C90A C91A H91D 110.0 . . ?
H91C C91A H91D 108.3 . . ?
C77A O9A C82A 115.6(16) . . ?
C80A O10A C83A 117.0(15) . . ?
C76 C77A C78A 117.9(15) . . ?
O9A C77A C76 115.1(14) . . ?
O9A C77A C78A 127.0(14) . . ?
C79 C78A H78A 119.7 . . ?
C77A C78A C79 120.5(16) . . ?
C77A C78A H78A 119.7 . . ?
C79 C80A C81A 120.2(15) . . ?
O10A C80A C79 117.4(14) . . ?
O10A C80A C81A 122.4(15) . . ?
C76 C81A C80A 120.9(16) . . ?
C76 C81A H81A 119.6 . . ?
C80A C81A H81A 119.6 . . ?
O9A C82A H82D 109.5 . . ?
O9A C82A H82E 109.5 . . ?
O9A C82A H82F 109.5 . . ?
H82D C82A H82E 109.5 . . ?
H82D C82A H82F 109.5 . . ?
H82E C82A H82F 109.5 . . ?
O10A C83A H83D 109.5 . . ?
O10A C83A H83E 109.5 . . ?
O10A C83A H83F 109.5 . . ?
H83D C83A H83E 109.5 . . ?
H83D C83A H83F 109.5 . . ?
H83E C83A H83F 109.5 . . ?
C61 O7A C66A 121(4) . . ?
C64 O8A C67A 118(2) . . ?
O7A C66A H66D 111.8 . . ?
O7A C66A H66E 103.0 . . ?
O7A C66A H66F 113.4 . . ?
H66D C66A H66E 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 C102 C103 C104 39(6) . . . . ?
C102 C103 C104 C105 -144(5) . . . . ?
Cl1A C1AA C2AA C3AA 167(4) . . . . ?
C1AA C2AA C3AA C4AA -144(6) . . . . ?
Cl2 C106 C107 C108 80(3) . . . . ?
C106 C107 C108 C109 146(2) . . . . ?
Cl2A C5AA C6AA C7AA 87(3) . . . . ?
C5AA C6AA C7AA C8AA 158(2) . . . . ?
Cl3 C110 C111 C112 166(2) . . . . ?
C110 C111 C112 C113 -171(2) . . . . ?
O1 C10 C9 C8 3(2) . . . . ?
O1 C10 C9 C14 -174.6(14) . . . . ?
O3 C27 C26 C25 4(2) . . . . ?
O3 C27 C26 C31 176.9(14) . . . . ?
O5 C44 C45 C46 -180(2) . . . . ?
O6 C47 C48 C43 178(3) . . . . ?
N1 C2 C3 N2 -47(3) . . . . ?
N1 C2 C3 C4 -177(3) . . . . ?
N1 C2 C7 C6 -157(3) . . . . ?
N2 C3 C4 C5 -164(3) . . . . ?
N2 C8 C9 C10 157(3) . . . . ?
N2 C8 C9 C14 -25(4) . . . . ?
N3 C19 C20 N4 -48(2) . . . . ?
N3 C19 C20 C21 -170.4(17) . . . . ?
N3 C19 C24 C23 -176.9(18) . . . . ?
N4 C20 C21 C22 -171.1(19) . . . . ?
N4 C25 C26 C27 137(3) . . . . ?
N4 C25 C26 C31 -36(3) . . . . ?
N5 C36 C37 N6 -41(3) . . . . ?
N5 C36 C37 C38 -162(3) . . . . ?
N5 C36 C41 C40 179(3) . . . . ?
N6 C37 C38 C39 -174(2) . . . . ?
N6 C42 C43 C44 127(2) . . . . ?
N6 C42 C43 C48 -57(3) . . . . ?
C1 N1 C2 C3 48(3) . . . . ?
C1 N1 C2 C7 166(3) . . . . ?
C1 N1 C51 C46 -85(3) . . . . ?
C1 N2 C3 C2 27(4) . . . . ?
C1 N2 C3 C4 151(4) . . . . ?
C1 N2 C8 C9 -74(4) . . . . ?
C2 N1 C1 N2 -32(4) . . . . ?
C2 N1 C51 C46 159(3) . . . . ?
C2 C3 C4 C5 -48(4) . . . . ?
C3 N2 C1 N1 1(4) . . . . ?
C3 N2 C8 C9 169(3) . . . . ?
C3 C2 C7 C6 -44(3) . . . . ?
C3 C4 C5 C6 26(6) . . . . ?
C4 C5 C6 C7 -13(6) . . . . ?
C5 C6 C7 C2 23(4) . . . . ?
C7 C2 C3 N2 -169(3) . . . . ?
C7 C2 C3 C4 61(3) . . . . ?
C8 N2 C1 N1 -118(3) . . . . ?
C8 N2 C3 C2 143(4) . . . . ?
C8 N2 C3 C4 -93(5) . . . . ?
C8 C9 C14 C13 -178(2) . . . . ?
C12 C11 C10 O1 174.8(14) . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C11 C12 C13 O2 -177.2(14) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C11 C12 C17 N3 -24(2) . . . . ?
C11 C10 C9 C8 178(2) . . . . ?
C11 C10 C9 C14 0.0 . . . . ?
C10 C9 C14 C13 0.0 . . . . ?
C9 C14 C13 O2 177.0(15) . . . . ?
C9 C14 C13 C12 0.0 . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C13 C12 C17 N3 158.6(14) . . . . ?
C15 O1 C10 C11 79.2(17) . . . . ?
C15 O1 C10 C9 -106.1(16) . . . . ?
C16 O2 C13 C12 171.7(16) . . . . ?
C16 O2 C13 C14 -5(2) . . . . ?
C17 N3 C18 N4 -142(2) . . . . ?
C17 N3 C19 C20 159.7(18) . . . . ?
C17 N3 C19 C24 -80(2) . . . . ?
C17 C12 C11 C10 -177.6(17) . . . . ?
C17 C12 C13 O2 0.5(17) . . . . ?
C17 C12 C13 C14 177.7(17) . . . . ?
C18 N3 C17 C12 -69(2) . . . . ?
C18 N3 C19 C20 44(2) . . . . ?
C18 N3 C19 C24 164(2) . . . . ?
C18 N4 C20 C19 32(3) . . . . ?
C18 N4 C20 C21 151(2) . . . . ?
C18 N4 C25 C26 -79(3) . . . . ?
C19 N3 C17 C12 -178.8(17) . . . . ?
C19 N3 C18 N4 -24(3) . . . . ?
C19 C20 C21 C22 -58(2) . . . . ?
C20 N4 C18 N3 -5(3) . . . . ?
C20 N4 C25 C26 167(2) . . . . ?
C20 C19 C24 C23 -61(2) . . . . ?
C20 C21 C22 C23 51(2) . . . . ?
C21 C22 C23 C24 -51(2) . . . . ?
C22 C23 C24 C19 54(2) . . . . ?
C24 C19 C20 N4 -172(2) . . . . ?
C24 C19 C20 C21 65(2) . . . . ?
C25 N4 C18 N3 -117(3) . . . . ?
C25 N4 C20 C19 145(3) . . . . ?
C25 N4 C20 C21 -96(3) . . . . ?
C25 C26 C31 C30 173.2(19) . . . . ?
C29 C28 C27 O3 -176.5(15) . . . . ?
C29 C28 C27 C26 0.0 . . . . ?
C28 C29 C30 O4 178.7(9) . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C28 C29 C34 N5 -13(4) . . . . ?
C28 C27 C26 C25 -173.1(19) . . . . ?
C28 C27 C26 C31 0.0 . . . . ?
C27 C26 C31 C30 0.0 . . . . ?
C26 C31 C30 O4 -178.6(10) . . . . ?
C26 C31 C30 C29 0.0 . . . . ?
C30 C29 C28 C27 0.0 . . . . ?
C30 C29 C34 N5 171(3) . . . . ?
C32 O3 C27 C28 0(3) . . . . ?
C32 O3 C27 C26 -176.5(19) . . . . ?
C33 O4 C30 C29 164.2(19) . . . . ?
C33 O4 C30 C31 -17(2) . . . . ?
C34 N5 C35 N6 -139(3) . . . . ?
C34 N5 C36 C37 163(3) . . . . ?
C34 N5 C36 C41 -71(4) . . . . ?
C34 C29 C28 C27 -176(2) . . . . ?
C34 C29 C30 O4 -6(3) . . . . ?
C34 C29 C30 C31 176(2) . . . . ?
C35 N5 C34 C29 -60(5) . . . . ?
C35 N5 C36 C37 25(3) . . . . ?
C35 N5 C36 C41 150(3) . . . . ?
C35 N6 C37 C36 42(3) . . . . ?
C35 N6 C37 C38 162(3) . . . . ?
C35 N6 C42 C43 -65(3) . . . . ?
C36 N5 C34 C29 165(3) . . . . ?
C36 N5 C35 N6 1(4) . . . . ?
C36 C37 C38 C39 -61(3) . . . . ?
C37 N6 C35 N5 -28(3) . . . . ?
C37 N6 C42 C43 172(2) . . . . ?
C37 C36 C41 C40 -58(3) . . . . ?
C37 C38 C39 C40 56(3) . . . . ?
C38 C39 C40 C41 -56(3) . . . . ?
C39 C40 C41 C36 55(4) . . . . ?
C41 C36 C37 N6 -173(3) . . . . ?
C41 C36 C37 C38 66(3) . . . . ?
C42 N6 C35 N5 -156(3) . . . . ?
C42 N6 C37 C36 166(2) . . . . ?
C42 N6 C37 C38 -74(3) . . . . ?
C42 C43 C44 O5 -4(2) . . . . ?
C42 C43 C44 C45 176(2) . . . . ?
C42 C43 C48 C47 -176(2) . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C43 C48 C47 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C44 C45 C46 C51 175(3) . . . . ?
C45 C46 C47 O6 -178(2) . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C45 C46 C51 N1 -13(3) . . . . ?
C46 C47 C48 C43 0.0 . . . . ?
C47 C46 C51 N1 162.7(19) . . . . ?
C48 C43 C44 O5 179.8(18) . . . . ?
C48 C43 C44 C45 0.0 . . . . ?
C49 O5 C44 C43 -143(3) . . . . ?
C49 O5 C44 C45 36(4) . . . . ?
C50 O6 C47 C46 -179(3) . . . . ?
C50 O6 C47 C48 3(4) . . . . ?
C51 N1 C1 N2 -156(3) . . . . ?
C51 N1 C2 C3 169(3) . . . . ?
C51 N1 C2 C7 -73(4) . . . . ?
C51 C46 C47 O6 6(3) . . . . ?
C51 C46 C47 C48 -176(3) . . . . ?
O7 C61 C60 C59 1.1(11) . . . . ?
O7 C61 C60 C65 -177.6(10) . . . . ?
O9 C77 C78 C79 178.4(17) . . . . ?
O10 C80 C81 C76 179.0(17) . . . . ?
O11 C94 C95 C96 -162.6(11) . . . . ?
O12 C97 C98 C93 162.7(11) . . . . ?
N7 C53 C54 N8 -42.9(8) . . . . ?
N7 C53 C54 C55 -169.3(7) . . . . ?
N7 C53 C58 C57 -175.9(7) . . . . ?
N8 C54 C55 C56 -174.7(8) . . . . ?
N8 C59 C60 C61 151.7(6) . . . . ?
N8 C59 C60 C65 -29.5(10) . . . . ?
N9 C01Q C63 C62 -33.0(8) . . . . ?
N9 C01Q C63 C64 147.4(5) . . . . ?
N9 C69 C70 N10 -45.3(8) . . . . ?
N9 C69 C70 C71 -169.4(7) . . . . ?
N9 C69 C74 C73 -175.6(8) . . . . ?
N10 C70 C71 C72 -174.9(7) . . . . ?
N10 C75 C76 C77 154.1(9) . . . . ?
N10 C75 C76 C81 -29.6(13) . . . . ?
N10 C75 C76 C77A 171.6(11) . . . . ?
N10 C75 C76 C81A -11.0(15) . . . . ?
N11 C86 C87 N12 -48.5(8) . . . . ?
N11 C86 C87 C88 -161.9(9) . . . . ?
N11 C86 C87 C88A 173.7(13) . . . . ?
N11 C86 C91 C90 -165.5(14) . . . . ?
N11 C86 C91A C90A -176.4(10) . . . . ?
N12 C87 C88 C89 -170.1(12) . . . . ?
N12 C87 C88A C89A -177.5(11) . . . . ?
N12 C92 C93 C94 158.7(8) . . . . ?
N12 C92 C93 C98 -21.6(11) . . . . ?
C01Q N9 C68 N10 -123.5(8) . . . . ?
C01Q N9 C69 C70 150.3(7) . . . . ?
C01Q N9 C69 C74 -88.5(9) . . . . ?
C01Q C63 C62 C61 -179.6(6) . . . . ?
C01Q C63 C64 O8 -1.6(18) . . . . ?
C01Q C63 C64 C65 179.6(6) . . . . ?
C01Q C63 C64 O8A -0.8(12) . . . . ?
C52 N7 C53 C54 24.9(8) . . . . ?
C52 N7 C53 C58 146.6(8) . . . . ?
C52 N7 C101 C96 -72.9(10) . . . . ?
C52 N8 C54 C53 44.9(8) . . . . ?
C52 N8 C54 C55 166.3(8) . . . . ?
C52 N8 C59 C60 -69.3(10) . . . . ?
C53 N7 C52 N8 2.2(9) . . . . ?
C53 N7 C101 C96 167.3(7) . . . . ?
C53 C54 C55 C56 -58.6(10) . . . . ?
C54 N8 C52 N7 -29.7(9) . . . . ?
C54 N8 C59 C60 175.6(7) . . . . ?
C54 C53 C58 C57 -58.8(10) . . . . ?
C54 C55 C56 C57 51.8(12) . . . . ?
C55 C56 C57 C58 -51.0(12) . . . . ?
C56 C57 C58 C53 52.3(11) . . . . ?
C58 C53 C54 N8 -168.7(7) . . . . ?
C58 C53 C54 C55 64.9(9) . . . . ?
C59 N8 C52 N7 -149.8(7) . . . . ?
C59 N8 C54 C53 163.9(8) . . . . ?
C59 N8 C54 C55 -74.8(10) . . . . ?
C59 C60 C65 C64 -178.7(7) . . . . ?
C63 C62 C61 O7 177.3(12) . . . . ?
C63 C62 C61 C60 0.0 . . . . ?
C63 C62 C61 O7A 179.4(14) . . . . ?
C63 C64 O8A C67A -102(2) . . . . ?
C62 C63 C64 O8 178.8(18) . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C62 C63 C64 O8A 179.6(12) . . . . ?
C62 C61 C60 C59 178.7(7) . . . . ?
C62 C61 C60 C65 0.0 . . . . ?
C62 C61 O7A C66A -8(4) . . . . ?
C61 C60 C65 C64 0.0 . . . . ?
C60 C61 O7A C66A 171(3) . . . . ?
C60 C65 C64 O8 -179(2) . . . . ?
C60 C65 C64 C63 0.0 . . . . ?
C60 C65 C64 O8A -179.6(11) . . . . ?
C65 C64 O8A C67A 77(2) . . . . ?
C64 C63 C62 C61 0.0 . . . . ?
C66 O7 C61 C62 13(2) . . . . ?
C66 O7 C61 C60 -170.0(16) . . . . ?
C67 O8 C64 C63 -168(2) . . . . ?
C67 O8 C64 C65 11(4) . . . . ?
C68 N9 C01Q C63 -71.4(9) . . . . ?
C68 N9 C69 C70 28.6(9) . . . . ?
C68 N9 C69 C74 149.8(8) . . . . ?
C68 N10 C70 C69 44.1(8) . . . . ?
C68 N10 C70 C71 163.5(8) . . . . ?
C68 N10 C75 C76 -79.0(10) . . . . ?
C69 N9 C01Q C63 171.1(6) . . . . ?
C69 N9 C68 N10 -1.8(10) . . . . ?
C69 C70 C71 C72 -60.3(9) . . . . ?
C70 N10 C68 N9 -26.6(9) . . . . ?
C70 N10 C75 C76 164.9(8) . . . . ?
C70 C69 C74 C73 -59.5(10) . . . . ?
C70 C71 C72 C73 54.3(11) . . . . ?
C71 C72 C73 C74 -53.1(12) . . . . ?
C72 C73 C74 C69 52.9(11) . . . . ?
C74 C69 C70 N10 -170.3(7) . . . . ?
C74 C69 C70 C71 65.6(9) . . . . ?
C75 N10 C68 N9 -149.6(7) . . . . ?
C75 N10 C70 C69 165.4(8) . . . . ?
C75 N10 C70 C71 -75.2(10) . . . . ?
C75 C76 C77 O9 -2.1(17) . . . . ?
C75 C76 C77 C78 176.3(7) . . . . ?
C75 C76 C81 C80 -176.3(7) . . . . ?
C75 C76 C77A O9A -2.9(18) . . . . ?
C75 C76 C77A C78A 176.3(13) . . . . ?
C75 C76 C81A C80A -176.7(15) . . . . ?
C76 C77 C78 C79 0.0 . . . . ?
C76 C77A C78A C79 1(2) . . . . ?
C77 C76 C81 C80 0.0 . . . . ?
C77 C78 C79 C80 0.0 . . . . ?
C77 C78 C79 C84 -180.0(6) . . . . ?
C78 C79 C80 O10 -179.1(15) . . . . ?
C78 C79 C80 C81 0.0 . . . . ?
C78 C79 C84 N11 -30.6(11) . . . . ?
C79 C80 C81 C76 0.0 . . . . ?
C79 C80A C81A C76 1(3) . . . . ?
C80 C79 C84 N11 149.4(8) . . . . ?
C81 C76 C77 O9 -178.4(17) . . . . ?
C81 C76 C77 C78 0.0 . . . . ?
C82 O9 C77 C76 104(2) . . . . ?
C82 O9 C77 C78 -74(2) . . . . ?
C83 O10 C80 C79 -179.5(16) . . . . ?
C83 O10 C80 C81 2(2) . . . . ?
C84 N11 C85 N12 -132.9(7) . . . . ?
C84 N11 C86 C87 157.5(7) . . . . ?
C84 N11 C86 C91 -90.2(11) . . . . ?
C84 N11 C86 C91A -70.6(13) . . . . ?
C84 C79 C80 O10 0.9(15) . . . . ?
C84 C79 C80 C81 180.0(6) . . . . ?
C84 C79 C78A C77A 179.7(13) . . . . ?
C84 C79 C80A O10A 1(2) . . . . ?
C84 C79 C80A C81A 179.8(14) . . . . ?
C85 N11 C84 C79 -65.0(8) . . . . ?
C85 N11 C86 C87 36.5(8) . . . . ?
C85 N11 C86 C91 148.8(10) . . . . ?
C85 N11 C86 C91A 168.4(11) . . . . ?
C85 N12 C87 C86 42.1(8) . . . . ?
C85 N12 C87 C88 152.9(11) . . . . ?
C85 N12 C87 C88A 171.5(15) . . . . ?
C85 N12 C92 C93 -72.1(9) . . . . ?
C86 N11 C84 C79 178.3(6) . . . . ?
C86 N11 C85 N12 -11.3(8) . . . . ?
C86 C87 C88 C89 -62.9(15) . . . . ?
C86 C87 C88A C89A -53(2) . . . . ?
C87 N12 C85 N11 -19.7(9) . . . . ?
C87 N12 C92 C93 169.7(7) . . . . ?
C87 C86 C91 C90 -57.5(17) . . . . ?
C87 C86 C91A C90A -50.9(16) . . . . ?
C87 C88 C89 C90 24(2) . . . . ?
C88 C89 C90 C91 -4(3) . . . . ?
C89 C90 C91 C86 19(3) . . . . ?
C89A C90A C91A C86 72.9(15) . . . . ?
C90A C89A C88A C87 75.6(18) . . . . ?
C91 C86 C87 N12 -162.5(10) . . . . ?
C91 C86 C87 C88 84.1(13) . . . . ?
C92 N12 C85 N11 -142.8(7) . . . . ?
C92 N12 C87 C86 164.9(7) . . . . ?
C92 N12 C87 C88 -84.3(12) . . . . ?
C92 N12 C87 C88A -65.7(17) . . . . ?
C92 C93 C94 O11 -17.7(14) . . . . ?
C92 C93 C94 C95 177.0(8) . . . . ?
C92 C93 C94 O11A 17.4(15) . . . . ?
C92 C93 C98 C97 -178.4(8) . . . . ?
C93 C94 C95 C96 1.3(16) . . . . ?
C93 C94 O11A C99A 162.9(18) . . . . ?
C94 C93 C98 C97 1.3(13) . . . . ?
C94 C95 C96 C97 1.5(14) . . . . ?
C94 C95 C96 C101 -176.5(9) . . . . ?
C95 C94 O11A C99A 4(2) . . . . ?
C95 C96 C97 O12 -163.9(12) . . . . ?
C95 C96 C97 C98 -2.9(13) . . . . ?
C95 C96 C97 O12A 163.7(11) . . . . ?
C95 C96 C101 N7 -36.2(12) . . . . ?
C96 C97 C98 C93 1.6(14) . . . . ?
C96 C97 O12A C1A -149.6(18) . . . . ?
C97 C96 C101 N7 145.9(8) . . . . ?
C98 C93 C94 O11 162.7(10) . . . . ?
C98 C93 C94 C95 -2.6(14) . . . . ?
C98 C93 C94 O11A -162.3(11) . . . . ?
C98 C97 O12A C1A 17(3) . . . . ?
C99 O11 C94 C93 -170.5(17) . . . . ?
C99 O11 C94 C95 -6(2) . . . . ?
C100 O12 C97 C96 176.3(17) . . . . ?
C100 O12 C97 C98 14(2) . . . . ?
C101 N7 C52 N8 -121.2(8) . . . . ?
C101 N7 C53 C54 148.8(7) . . . . ?
C101 N7 C53 C58 -89.5(9) . . . . ?
C101 C96 C97 O12 14.0(15) . . . . ?
C101 C96 C97 C98 175.0(8) . . . . ?
C101 C96 C97 O12A -18.3(14) . . . . ?
O11A C94 C95 C96 158.9(12) . . . . ?
O12A C97 C98 C93 -163.9(12) . . . . ?
N3A C18A N4A C20A -17(5) . . . . ?
N3A C18A N4A C25A -154(4) . . . . ?
N3A C19A C20A N4A -45(3) . . . . ?
N3A C19A C20A C21A -171(2) . . . . ?
N3A C19A C24A C23A -178(2) . . . . ?
C8A C9A C14A C13A 179(3) . . . . ?
C8A N2A C0AA N1A -128(4) . . . . ?
C8A N2A C3A C2A 158(5) . . . . ?
C8A N2A C3A C4A -77(6) . . . . ?
C12A C11A C10A C9A 0.0 . . . . ?
C12A C11A C10A O1A -179.9(10) . . . . ?
C12A C13A O2A C16A 177(2) . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C11A C12A C13A O2A -177.5(18) . . . . ?
C11A C12A C17A N3A -18(2) . . . . ?
C11A C10A C9A C8A -179(3) . . . . ?
C11A C10A C9A C14A 0.0 . . . . ?
C11A C10A O1A C15A 6(2) . . . . ?
C10A C9A C14A C13A 0.0 . . . . ?
C9A C8A N2A C0AA -71(6) . . . . ?
C9A C8A N2A C3A 172(3) . . . . ?
C9A C10A O1A C15A -174(2) . . . . ?
C9A C14A C13A C12A 0.0 . . . . ?
C9A C14A C13A O2A 177(2) . . . . ?
C14A C13A O2A C16A 0(3) . . . . ?
C13A C12A C11A C10A 0.0 . . . . ?
C13A C12A C17A N3A 159.8(16) . . . . ?
N2A C8A C9A C10A 146(4) . . . . ?
N2A C8A C9A C14A -33(5) . . . . ?
N2A C0AA N1A C2A -19(5) . . . . ?
N2A C0AA N1A C51A -140(5) . . . . ?
N2A C3A C2A N1A -43(5) . . . . ?
N2A C3A C2A C7A -166(4) . . . . ?
N2A C3A C4A C5A 165(4) . . . . ?
C17A N3A C18A N4A -143(3) . . . . ?
C17A N3A C19A C20A 167(2) . . . . ?
C17A N3A C19A C24A -71(3) . . . . ?
C17A C12A C11A C10A 178.0(19) . . . . ?
C17A C12A C13A C14A -178.0(19) . . . . ?
C17A C12A C13A O2A 5(2) . . . . ?
C0AA N2A C3A C2A 31(5) . . . . ?
C0AA N2A C3A C4A 156(4) . . . . ?
C0AA N1A C2A C3A 38(5) . . . . ?
C0AA N1A C2A C7A 157(4) . . . . ?
C0AA N1A C51A C46A -66(5) . . . . ?
C3A N2A C0AA N1A -4(5) . . . . ?
C3A C2A C7A C6A -70(5) . . . . ?
C3A C4A C5A C6A 69(4) . . . . ?
N1A C2A C7A C6A 175(4) . . . . ?
N1A C51A C46A C45A -29(5) . . . . ?
N1A C51A C46A C47A 166(3) . . . . ?
C2A C3A C4A C5A -73(4) . . . . ?
C2A N1A C51A C46A 178(3) . . . . ?
C2A C7A C6A C5A 76(4) . . . . ?
C4A C3A C2A N1A -165(4) . . . . ?
C4A C3A C2A C7A 73(5) . . . . ?
C4A C5A C6A C7A -78(4) . . . . ?
C18A N3A C17A C12A -75(4) . . . . ?
C18A N3A C19A C20A 34(4) . . . . ?
C18A N3A C19A C24A 156(3) . . . . ?
C18A N4A C20A C19A 38(4) . . . . ?
C18A N4A C20A C21A 162(3) . . . . ?
C18A N4A C25A C26A -47(5) . . . . ?
C19A N3A C17A C12A 158(2) . . . . ?
C19A N3A C18A N4A -10(5) . . . . ?
C19A C20A C21A C22A -57(2) . . . . ?
C19A C24A C23A C22A 58(2) . . . . ?
C51A N1A C2A C3A 161(4) . . . . ?
C51A N1A C2A C7A -79(5) . . . . ?
C51A C46A C47A O6A -20(3) . . . . ?
C51A C46A C47A C48A 164(3) . . . . ?
N4A C20A C21A C22A -175(2) . . . . ?
N4A C25A C26A C27A 137(3) . . . . ?
N4A C25A C26A C31A -49(4) . . . . ?
C20A C19A C24A C23A -60(3) . . . . ?
C20A N4A C25A C26A -174(3) . . . . ?
C20A C21A C22A C23A 54(3) . . . . ?
C24A C19A C20A N4A -172(2) . . . . ?
C24A C19A C20A C21A 62(3) . . . . ?
C24A C23A C22A C21A -58(3) . . . . ?
C25A N4A C20A C19A 170(4) . . . . ?
C25A N4A C20A C21A -66(4) . . . . ?
C25A C26A C31A C30A -174(3) . . . . ?
O6A C47A C48A C43A -176(3) . . . . ?
O5A C44A C45A C46A 179.3(10) . . . . ?
C43A C44A C45A C46A 0.0 . . . . ?
C43A C42A N6A C35A -65(2) . . . . ?
C43A C42A N6A C37A -178.2(18) . . . . ?
C44A C43A C48A C47A 0.0 . . . . ?
C44A C43A C42A N6A 113.2(18) . . . . ?
C44A C45A C46A C51A -165(3) . . . . ?
C44A C45A C46A C47A 0.0 . . . . ?
C45A C46A C47A O6A 176(2) . . . . ?
C45A C46A C47A C48A 0.0 . . . . ?
C46A C47A C48A C43A 0.0 . . . . ?
C48A C43A C44A O5A -179.3(10) . . . . ?
C48A C43A C44A C45A 0.0 . . . . ?
C48A C43A C42A N6A -68(2) . . . . ?
C50A O6A C47A C46A 163(3) . . . . ?
C50A O6A C47A C48A -21(4) . . . . ?
O3A C27A C26A C25A -5(2) . . . . ?
O3A C27A C26A C31A -179.1(11) . . . . ?
C49A O5A C44A C43A -170(3) . . . . ?
C49A O5A C44A C45A 10(3) . . . . ?
C42A C43A C44A O5A -0.1(19) . . . . ?
C42A C43A C44A C45A 179.1(18) . . . . ?
C42A C43A C48A C47A -179.1(18) . . . . ?
C42A N6A C35A N5A -146(2) . . . . ?
C42A N6A C37A C36A 169(2) . . . . ?
C42A N6A C37A C38A -71(3) . . . . ?
C32A O3A C27A C28A 9(2) . . . . ?
C32A O3A C27A C26A -171.8(17) . . . . ?
C29A C28A C27A O3A 179.1(11) . . . . ?
C29A C28A C27A C26A 0.0 . . . . ?
C29A C30A O4A C33A -176(2) . . . . ?
C29A C34A N5A C35A -92(3) . . . . ?
C29A C34A N5A C36A 165(2) . . . . ?
C28A C29A C30A C31A 0.0 . . . . ?
C28A C29A C30A O4A -176.1(18) . . . . ?
C28A C29A C34A N5A -11(3) . . . . ?
C28A C27A C26A C25A 174(3) . . . . ?
C28A C27A C26A C31A 0.0 . . . . ?
C27A C26A C31A C30A 0.0 . . . . ?
C26A C31A C30A C29A 0.0 . . . . ?
C26A C31A C30A O4A 175.9(19) . . . . ?
C31A C30A O4A C33A 8(3) . . . . ?
C30A C29A C28A C27A 0.0 . . . . ?
C30A C29A C34A N5A 170(2) . . . . ?
N6A C35A N5A C34A -113(3) . . . . ?
N6A C35A N5A C36A -7(3) . . . . ?
N6A C37A C36A N5A -54(3) . . . . ?
N6A C37A C36A C41A -169(3) . . . . ?
N6A C37A C38A C39A -173(2) . . . . ?
C34A C29A C28A C27A -178(2) . . . . ?
C34A C29A C30A C31A 178(2) . . . . ?
C34A C29A C30A O4A 2(2) . . . . ?
C34A N5A C36A C37A 146(2) . . . . ?
C34A N5A C36A C41A -96(3) . . . . ?
C35A N6A C37A C36A 48(2) . . . . ?
C35A N6A C37A C38A 169(2) . . . . ?
C35A N5A C36A C37A 36(3) . . . . ?
C35A N5A C36A C41A 153(2) . . . . ?
C37A N6A C35A N5A -25(3) . . . . ?
C37A C36A C41A C40A -61(3) . . . . ?
C37A C38A C39A C40A 53(2) . . . . ?
N5A C36A C41A C40A -170(3) . . . . ?
C36A C37A C38A C39A -57(2) . . . . ?
C36A C41A C40A C39A 57(3) . . . . ?
C38A C37A C36A N5A 179(3) . . . . ?
C38A C37A C36A C41A 64(3) . . . . ?
C38A C39A C40A C41A -55(3) . . . . ?
O1A C10A C9A C8A 0(3) . . . . ?
O1A C10A C9A C14A 179.9(9) . . . . ?
C88A C89A C90A C91A -83.8(15) . . . . ?
C91A C86 C87 N12 174.6(9) . . . . ?
C91A C86 C87 C88A 36.8(17) . . . . ?
O9A C77A C78A C79 179.7(14) . . . . ?
O10A C80A C81A C76 179.7(17) . . . . ?
C77A C76 C81A C80A 1(2) . . . . ?
C78A C79 C84 N11 -48.7(12) . . . . ?
C78A C79 C80A O10A 179.8(15) . . . . ?
C78A C79 C80A C81A -1(2) . . . . ?
C80A C79 C84 N11 130.5(12) . . . . ?
C80A C79 C78A C77A 0(2) . . . . ?
C81A C76 C77A O9A 179.7(13) . . . . ?
C81A C76 C77A C78A -1(2) . . . . ?
C82A O9A C77A C76 166(2) . . . . ?
C82A O9A C77A C78A -14(3) . . . . ?
C83A O10A C80A C79 170(2) . . . . ?
C83A O10A C80A C81A -9(3) . . . . ?
O7A C61 C60 C59 -0.7(15) . . . . ?
O7A C61 C60 C65 -179.4(14) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.463 0.503 0.660 12.8 3.7 ?
2 0.537 0.003 0.340 12.8 3.7 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_LA_BH_TA1CP
_database_code_depnum_ccdc_archive 'CCDC 2079899'
loop_
_audit_author_name
_audit_author_address
Lukman
;KAUST
Saudi Arabia
;
_audit_update_record             
;
2021-04-25 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C95 H119 Cl N12'
_chemical_formula_sum            'C95 H119 Cl N12'
_chemical_formula_weight         1464.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   34.933(2)
_cell_length_b                   11.7740(6)
_cell_length_c                   22.6543(13)
_cell_angle_alpha                90
_cell_angle_beta                 114.401(3)
_cell_angle_gamma                90
_cell_volume                     8485.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    5915
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      25.40

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_F_000             3160
_exptl_transmission_factor_min   0.987
_exptl_transmission_factor_max   0.990
_exptl_crystal_size_max          0.141
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.082
_exptl_absorpt_coefficient_mu    0.098
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            85840
_diffrn_reflns_av_unetI/netI     0.1220
_diffrn_reflns_av_R_equivalents  0.1378
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.213
_diffrn_reflns_theta_max         28.411
_diffrn_reflns_theta_full        28.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             20836
_reflns_number_gt                11721
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.871
_reflns_Friedel_fraction_max     0.955
_reflns_Friedel_fraction_full    0.966

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1342P)²+8.1311P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 3688 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.16(8)
_chemical_absolute_configuration .
_refine_ls_number_reflns         20836
_refine_ls_number_parameters     975
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1702
_refine_ls_R_factor_gt           0.0865
_refine_ls_wR_factor_ref         0.2764
_refine_ls_wR_factor_gt          0.2155
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Cl01 Cl 0.55164(11) 0.5956(3) 0.27690(17) 0.1030(12) Uani 1 1 d . . . . .
N002 N 0.39262(16) 0.1832(5) 0.1565(3) 0.0296(12) Uani 1 1 d . . . . .
N003 N 0.58701(16) 0.3404(5) 0.1244(3) 0.0287(12) Uani 1 1 d . . . . .
N004 N 0.66820(17) 0.8099(5) 0.2002(3) 0.0299(12) Uani 1 1 d . . . . .
N005 N 0.39840(16) 0.6233(5) 0.2237(3) 0.0302(12) Uani 1 1 d . . . . .
N006 N 0.65388(16) 0.2910(5) 0.2038(3) 0.0281(11) Uani 1 1 d . . . . .
N007 N 0.66946(17) 0.0083(5) 0.5050(3) 0.0323(12) Uani 1 1 d . . . . .
N008 N 0.60472(17) 0.8424(5) 0.1091(3) 0.0300(12) Uani 1 1 d . . . . .
N009 N 0.40297(16) 0.7103(5) 0.1330(3) 0.0300(12) Uani 1 1 d . . . . .
N00A N 0.60811(17) -0.0346(5) 0.5201(3) 0.0322(12) Uani 1 1 d . . . . .
N00B N 0.66181(17) 0.5153(5) 0.4881(2) 0.0308(12) Uani 1 1 d . . . . .
N00C N 0.59737(17) 0.4676(5) 0.4925(3) 0.0334(13) Uani 1 1 d . . . . .
N00D N 0.39981(16) 0.0967(5) 0.2543(3) 0.0332(13) Uani 1 1 d . . . . .
C00E C 0.68407(19) 0.1319(6) 0.4283(3) 0.0296(14) Uani 1 1 d . . . . .
C00F C 0.51508(19) 0.3476(6) 0.1179(3) 0.0310(14) Uani 1 1 d . . . . .
C00G C 0.6848(2) 0.6772(6) 0.2931(3) 0.0306(14) Uani 1 1 d . . . . .
C00H C 0.6837(2) 0.2582(6) 0.3441(3) 0.0347(15) Uani 1 1 d . . . . .
H00H H 0.685963 0.333185 0.330373 0.042 Uiso 1 1 calc R U . . .
C00I C 0.44267(19) 0.2314(6) 0.1085(3) 0.0308(14) Uani 1 1 d . . . . .
C00J C 0.6764(2) 0.8374(6) 0.1430(3) 0.0293(13) Uani 1 1 d . . . . .
H00J H 0.675645 0.765439 0.119069 0.035 Uiso 1 1 calc R U . . .
C00K C 0.5327(2) -0.0347(6) 0.4446(3) 0.0349(15) Uani 1 1 d . . . . .
C00L C 0.67799(19) 0.1697(6) 0.3019(3) 0.0277(13) Uani 1 1 d . . . . .
C00M C 0.5243(2) 0.7257(7) 0.0805(3) 0.0334(15) Uani 1 1 d . . . . .
H00M H 0.544939 0.684605 0.072192 0.040 Uiso 1 1 calc R U . . .
C00N C 0.4665(2) 0.1918(6) 0.0774(3) 0.0340(15) Uani 1 1 d . . . . .
H00N H 0.458188 0.124307 0.052224 0.041 Uiso 1 1 calc R U . . .
C00O C 0.4198(2) 0.6644(6) 0.0891(3) 0.0315(14) Uani 1 1 d . . . . .
H00O H 0.407533 0.602363 0.060783 0.038 Uiso 1 1 calc R U . . .
C00P C 0.6864(2) 0.2412(6) 0.4064(3) 0.0345(15) Uani 1 1 d . . . . .
H00P H 0.689721 0.304400 0.434146 0.041 Uiso 1 1 calc R U . . .
C00Q C 0.7166(2) 0.9013(6) 0.1536(3) 0.0336(15) Uani 1 1 d . . . . .
H00A H 0.717696 0.974078 0.176085 0.040 Uiso 1 1 calc R U . . .
H00B H 0.741485 0.855448 0.180643 0.040 Uiso 1 1 calc R U . . .
C00R C 0.4501(2) 0.5719(7) 0.3337(3) 0.0355(15) Uani 1 1 d . . . . .
C00S C 0.35829(19) 0.6773(6) 0.1833(3) 0.0317(14) Uani 1 1 d . . . . .
H00S H 0.359498 0.758772 0.196508 0.038 Uiso 1 1 calc R U . . .
C00T C 0.7002(2) 0.7569(6) 0.3437(3) 0.0335(15) Uani 1 1 d . . . . .
H00T H 0.711374 0.826851 0.337077 0.040 Uiso 1 1 calc R U . . .
C00U C 0.3566(2) 0.1340(6) 0.2172(3) 0.0308(14) Uani 1 1 d . . . . .
H00U H 0.354065 0.214879 0.228637 0.037 Uiso 1 1 calc R U . . .
C00V C 0.62005(19) 0.3960(6) 0.1111(3) 0.0300(14) Uani 1 1 d . . . . .
H00V H 0.627503 0.469601 0.135250 0.036 Uiso 1 1 calc R U . . .
C00W C 0.6749(2) 0.0596(6) 0.3230(3) 0.0312(14) Uani 1 1 d . . . . .
H00W H 0.670585 -0.002959 0.294435 0.037 Uiso 1 1 calc R U . . .
C00X C 0.6868(2) 0.7000(6) 0.2288(3) 0.0338(15) Uani 1 1 d . . . . .
H00X H 0.698868 0.648712 0.208833 0.041 Uiso 1 1 calc R U . . .
C00Y C 0.6693(2) 0.5756(6) 0.3052(3) 0.0341(15) Uani 1 1 d . . . . .
H00Y H 0.658964 0.519813 0.271989 0.041 Uiso 1 1 calc R U . . .
C00Z C 0.6781(2) 0.0414(6) 0.3854(3) 0.0331(15) Uani 1 1 d . . . . .
H00Z H 0.676295 -0.033777 0.399272 0.040 Uiso 1 1 calc R U . . .
C010 C 0.5293(2) 0.8403(6) 0.0923(3) 0.0316(14) Uani 1 1 d . . . . .
C011 C 0.4916(2) 0.3867(6) 0.1497(4) 0.0365(16) Uani 1 1 d . . . . .
H011 H 0.500194 0.453431 0.175432 0.044 Uiso 1 1 calc R U . . .
C012 C 0.4589(2) 0.7253(6) 0.0929(3) 0.0302(14) Uani 1 1 d . . . . .
C013 C 0.6326(2) 0.4142(6) 0.5449(3) 0.0347(15) Uani 1 1 d . . . . .
H013 H 0.638502 0.339835 0.529036 0.042 Uiso 1 1 calc R U . . .
C014 C 0.5271(2) 0.0777(6) 0.4531(3) 0.0353(15) Uani 1 1 d . . . . .
H014 H 0.548346 0.117550 0.487666 0.042 Uiso 1 1 calc R U . . .
C015 C 0.6382(2) 0.9078(6) 0.1029(3) 0.0294(14) Uani 1 1 d . . . . .
H015 H 0.640359 0.982893 0.124695 0.035 Uiso 1 1 calc R U . . .
C016 C 0.5026(2) 0.2490(6) 0.0821(3) 0.0328(15) Uani 1 1 d . . . . .
H016 H 0.518776 0.219862 0.060510 0.039 Uiso 1 1 calc R U . . .
C017 C 0.35306(19) 0.1299(6) 0.1488(3) 0.0288(13) Uani 1 1 d . . . . .
H017 H 0.353522 0.048588 0.136329 0.035 Uiso 1 1 calc R U . . .
C018 C 0.6681(2) 0.4932(6) 0.5544(3) 0.0317(14) Uani 1 1 d . . . . .
H018 H 0.662988 0.565545 0.573156 0.038 Uiso 1 1 calc R U . . .
C019 C 0.4552(2) 0.3295(6) 0.1449(3) 0.0348(15) Uani 1 1 d . . . . .
H019 H 0.439186 0.358278 0.166755 0.042 Uiso 1 1 calc R U . . .
C01A C 0.6761(2) 0.1880(6) 0.2348(3) 0.0321(14) Uani 1 1 d . . . . .
H01A H 0.688299 0.137222 0.214786 0.038 Uiso 1 1 calc R U . . .
C01B C 0.6992(2) 0.7347(6) 0.4025(3) 0.0332(15) Uani 1 1 d . . . . .
H01B H 0.709545 0.790296 0.435792 0.040 Uiso 1 1 calc R U . . .
C01C C 0.4187(2) 0.1416(6) 0.3206(3) 0.0349(15) Uani 1 1 d . . . . .
H01C H 0.407131 0.202342 0.335562 0.042 Uiso 1 1 calc R U . . .
C01D C 0.5525(2) 0.4133(6) 0.1192(4) 0.0370(16) Uani 1 1 d . . . . .
H01D H 0.553276 0.493817 0.116869 0.044 Uiso 1 1 calc R U . . .
C01E C 0.7166(2) 0.9231(6) 0.0876(3) 0.0332(15) Uani 1 1 d . . . . .
H31 H 0.718271 0.849678 0.067427 0.040 Uiso 1 1 calc R U . . .
H32 H 0.741847 0.968066 0.093033 0.040 Uiso 1 1 calc R U . . .
C01F C 0.4894(2) 0.6691(6) 0.0806(3) 0.0327(14) Uani 1 1 d . . . . .
H01F H 0.486459 0.589889 0.071876 0.039 Uiso 1 1 calc R U . . .
C01G C 0.6849(2) 0.6134(6) 0.4813(3) 0.0352(15) Uani 1 1 d . . . . .
H01G H 0.699933 0.662508 0.516517 0.042 Uiso 1 1 calc R U . . .
C01H C 0.6796(2) -0.0206(6) 0.5725(3) 0.0322(15) Uani 1 1 d . . . . .
H01H H 0.677632 0.049607 0.595925 0.039 Uiso 1 1 calc R U . . .
C01I C 0.4589(2) 0.0798(6) 0.3625(3) 0.0321(14) Uani 1 1 d . . . . .
C01J C 0.5243(2) 0.4562(7) 0.4115(3) 0.0374(16) Uani 1 1 d . . . . .
C01K C 0.4617(2) 0.4719(7) 0.3118(3) 0.0397(17) Uani 1 1 d . . . . .
H01K H 0.444287 0.442732 0.270169 0.048 Uiso 1 1 calc R U . . .
C01L C 0.65548(19) 0.3144(6) 0.1417(3) 0.0274(13) Uani 1 1 d . . . . .
H01L H 0.648806 0.242969 0.115564 0.033 Uiso 1 1 calc R U . . .
C01M C 0.3184(2) 0.6256(7) 0.1819(3) 0.0372(16) Uani 1 1 d . . . . .
H33 H 0.317987 0.630450 0.225285 0.045 Uiso 1 1 calc R U . . .
H34 H 0.316413 0.544636 0.169136 0.045 Uiso 1 1 calc R U . . .
C01N C 0.4028(2) 0.1701(6) 0.1015(3) 0.0321(14) Uani 1 1 d . . . . .
H01N H 0.386116 0.127156 0.064210 0.039 Uiso 1 1 calc R U . . .
C01O C 0.35962(19) 0.6721(6) 0.1177(3) 0.0311(14) Uani 1 1 d . . . . .
H01O H 0.356647 0.591196 0.103156 0.037 Uiso 1 1 calc R U . . .
C01P C 0.4232(2) 0.1272(7) 0.2158(3) 0.0354(15) Uani 1 1 d . . . . .
H01E H 0.435033 0.058514 0.204477 0.042 Uiso 1 1 calc R U . . .
H35 H 0.446489 0.179658 0.240391 0.042 Uiso 1 1 calc R U . . .
C01Q C 0.4914(2) 0.1349(6) 0.4128(3) 0.0353(15) Uani 1 1 d . . . . .
H01Q H 0.488978 0.213777 0.419405 0.042 Uiso 1 1 calc R U . . .
C01R C 0.6110(2) 0.4176(7) 0.0405(3) 0.0338(15) Uani 1 1 d . . . . .
H17 H 0.587963 0.473718 0.021812 0.041 Uiso 1 1 calc R U . . .
H18 H 0.602152 0.346236 0.015438 0.041 Uiso 1 1 calc R U . . .
C01S C 0.6221(2) 0.8137(7) 0.1785(3) 0.0373(16) Uani 1 1 d . . . . .
H36 H 0.611443 0.739179 0.185173 0.045 Uiso 1 1 calc R U . . .
H29 H 0.614292 0.872111 0.202950 0.045 Uiso 1 1 calc R U . . .
C01T C 0.6962(2) 0.3644(7) 0.1429(3) 0.0340(15) Uani 1 1 d . . . . .
H19 H 0.703289 0.435997 0.168027 0.041 Uiso 1 1 calc R U . . .
H20 H 0.719725 0.310266 0.163388 0.041 Uiso 1 1 calc R U . . .
C01U C 0.6685(2) 0.5541(6) 0.3651(3) 0.0331(14) Uani 1 1 d . . . . .
H01U H 0.657489 0.483866 0.371765 0.040 Uiso 1 1 calc R U . . .
C01V C 0.6893(2) 0.3868(7) 0.0732(3) 0.0383(16) Uani 1 1 d . . . . .
H01I H 0.685273 0.313429 0.050032 0.046 Uiso 1 1 calc R U . . .
H01J H 0.714662 0.423449 0.072767 0.046 Uiso 1 1 calc R U . . .
C01W C 0.3122(2) 0.1837(7) 0.1017(3) 0.0372(16) Uani 1 1 d . . . . .
H37 H 0.310422 0.180840 0.056934 0.045 Uiso 1 1 calc R U . . .
H30 H 0.310684 0.264077 0.113349 0.045 Uiso 1 1 calc R U . . .
C01X C 0.6833(2) 0.6317(6) 0.4149(3) 0.0312(14) Uani 1 1 d . . . . .
C01Y C 0.4276(2) 0.6812(7) 0.2015(3) 0.0353(15) Uani 1 1 d . . . . .
H01M H 0.439068 0.750788 0.227366 0.042 Uiso 1 1 calc R U . . .
H38 H 0.451235 0.630503 0.206126 0.042 Uiso 1 1 calc R U . . .
C01Z C 0.6510(2) 0.4630(7) 0.0372(4) 0.0413(17) Uani 1 1 d . . . . .
H21 H 0.656806 0.540179 0.056237 0.050 Uiso 1 1 calc R U . . .
H22 H 0.646456 0.469231 -0.008825 0.050 Uiso 1 1 calc R U . . .
C020 C 0.6438(2) -0.0991(6) 0.5657(3) 0.0319(14) Uani 1 1 d . . . . .
H020 H 0.646592 -0.170901 0.544236 0.038 Uiso 1 1 calc R U . . .
C021 C 0.4643(2) 0.8403(7) 0.1058(4) 0.0394(16) Uani 1 1 d . . . . .
H021 H 0.443879 0.880872 0.115053 0.047 Uiso 1 1 calc R U . . .
C022 C 0.5654(2) 0.9060(7) 0.0887(4) 0.0386(17) Uani 1 1 d . . . . .
H022 H 0.562719 0.982550 0.074285 0.046 Uiso 1 1 calc R U . . .
C023 C 0.6359(2) 0.9281(6) 0.0359(3) 0.0333(15) Uani 1 1 d . . . . .
H02A H 0.611222 0.975850 0.010751 0.040 Uiso 1 1 calc R U . . .
H02B H 0.632902 0.854795 0.012983 0.040 Uiso 1 1 calc R U . . .
C024 C 0.5124(2) 0.5528(7) 0.4331(3) 0.0427(18) Uani 1 1 d . . . . .
H024 H 0.529429 0.580990 0.475097 0.051 Uiso 1 1 calc R U . . .
C025 C 0.5702(2) -0.1025(6) 0.4904(4) 0.0406(17) Uani 1 1 d . . . . .
H025 H 0.569059 -0.181229 0.498821 0.049 Uiso 1 1 calc R U . . .
C026 C 0.4983(2) 0.4153(7) 0.3501(3) 0.0414(17) Uani 1 1 d . . . . .
H026 H 0.505830 0.347841 0.334504 0.050 Uiso 1 1 calc R U . . .
C027 C 0.6883(2) 0.1121(6) 0.4965(3) 0.0368(16) Uani 1 1 d . . . . .
H027 H 0.702179 0.163908 0.530950 0.044 Uiso 1 1 calc R U . . .
C028 C 0.2826(2) 0.6958(9) 0.0651(4) 0.048(2) Uani 1 1 d . . . . .
H02C H 0.277913 0.618206 0.046582 0.058 Uiso 1 1 calc R U . . .
H02D H 0.259530 0.744793 0.035978 0.058 Uiso 1 1 calc R U . . .
C029 C 0.4988(2) 0.8978(6) 0.1053(4) 0.0420(18) Uani 1 1 d . . . . .
H029 H 0.501664 0.977011 0.113922 0.050 Uiso 1 1 calc R U . . .
C02A C 0.3225(2) 0.0660(8) 0.2248(4) 0.0431(18) Uani 1 1 d . . . . .
H02E H 0.324709 0.073241 0.269680 0.052 Uiso 1 1 calc R U . . .
H02F H 0.325329 -0.015210 0.216131 0.052 Uiso 1 1 calc R U . . .
C02B C 0.5575(3) 1.1801(10) 0.2932(4) 0.060(3) Uani 1 1 d . . . . .
H02G H 0.556888 1.188468 0.335777 0.091 Uiso 1 1 calc R U . . .
H02H H 0.538339 1.235252 0.262964 0.091 Uiso 1 1 calc R U . . .
H02I H 0.586151 1.193567 0.297021 0.091 Uiso 1 1 calc R U . . .
C02C C 0.2818(2) 0.6927(8) 0.1325(4) 0.0426(18) Uani 1 1 d . . . . .
H14 H 0.282720 0.771418 0.148312 0.051 Uiso 1 1 calc R U . . .
H15 H 0.255018 0.658075 0.128578 0.051 Uiso 1 1 calc R U . . .
C02D C 0.4101(2) 0.6339(7) 0.2928(3) 0.0358(16) Uani 1 1 d . . . . .
H02J H 0.394115 0.675767 0.310511 0.043 Uiso 1 1 calc R U . . .
C02E C 0.5637(2) 0.3923(7) 0.4544(4) 0.0422(18) Uani 1 1 d . . . . .
H02K H 0.565979 0.311813 0.456003 0.051 Uiso 1 1 calc R U . . .
C02F C 0.6089(2) 0.2874(7) 0.1889(3) 0.0380(16) Uani 1 1 d . . . . .
H39 H 0.603050 0.330003 0.221938 0.046 Uiso 1 1 calc R U . . .
H40 H 0.599485 0.207967 0.188174 0.046 Uiso 1 1 calc R U . . .
C02G C 0.7220(2) -0.0759(7) 0.6099(3) 0.0408(17) Uani 1 1 d . . . . .
H16 H 0.744918 -0.022749 0.613971 0.049 Uiso 1 1 calc R U . . .
H23 H 0.724819 -0.144992 0.587124 0.049 Uiso 1 1 calc R U . . .
C02H C 0.7069(2) 0.4212(8) 0.6655(3) 0.047(2) Uani 1 1 d . . . . .
H24 H 0.733084 0.383427 0.695095 0.056 Uiso 1 1 calc R U . . .
H02L H 0.704759 0.494402 0.685449 0.056 Uiso 1 1 calc R U . . .
C02I C 0.3243(2) 0.7407(8) 0.0684(4) 0.0432(18) Uani 1 1 d . . . . .
H02M H 0.325125 0.734187 0.025340 0.052 Uiso 1 1 calc R U . . .
H02N H 0.327523 0.821814 0.081042 0.052 Uiso 1 1 calc R U . . .
C02J C 0.6765(2) 0.9882(7) 0.0417(3) 0.0368(16) Uani 1 1 d . . . . .
H02O H 0.677051 1.066101 0.058462 0.044 Uiso 1 1 calc R U . . .
H02P H 0.676532 0.994383 -0.001908 0.044 Uiso 1 1 calc R U . . .
C02K C 0.2796(2) 0.1117(8) 0.1763(4) 0.047(2) Uani 1 1 d . . . . .
H02Q H 0.257003 0.062813 0.177847 0.056 Uiso 1 1 calc R U . . .
H02R H 0.275463 0.189227 0.189570 0.056 Uiso 1 1 calc R U . . .
C02L C 0.7098(2) 0.4452(7) 0.6010(3) 0.0416(18) Uani 1 1 d . . . . .
H02S H 0.732558 0.500373 0.607566 0.050 Uiso 1 1 calc R U . . .
H02T H 0.716032 0.374223 0.583286 0.050 Uiso 1 1 calc R U . . .
C02M C 0.4758(2) 0.6101(7) 0.3947(3) 0.0423(18) Uani 1 1 d . . . . .
H02U H 0.468350 0.677148 0.410800 0.051 Uiso 1 1 calc R U . . .
C02N C 0.6157(2) 0.5306(9) 0.4537(4) 0.049(2) Uani 1 1 d . . . . .
H41 H 0.605301 0.499481 0.409222 0.058 Uiso 1 1 calc R U . . .
H02V H 0.608214 0.612096 0.451131 0.058 Uiso 1 1 calc R U . . .
C02O C 0.2761(2) 0.1154(8) 0.1063(4) 0.0453(19) Uani 1 1 d . . . . .
H25 H 0.276585 0.036948 0.090905 0.054 Uiso 1 1 calc R U . . .
H26 H 0.248937 0.150289 0.077798 0.054 Uiso 1 1 calc R U . . .
C02P C 0.6441(2) -0.1278(7) 0.6306(3) 0.0387(17) Uani 1 1 d . . . . .
H02W H 0.621463 -0.182704 0.625141 0.046 Uiso 1 1 calc R U . . .
H02$ H 0.639298 -0.058315 0.651195 0.046 Uiso 1 1 calc R U . . .
C02Q C 0.7247(2) -0.1074(8) 0.6781(3) 0.046(2) Uani 1 1 d . . . . .
H1 H 0.751050 -0.149721 0.702281 0.055 Uiso 1 1 calc R U . . .
H02: H 0.725466 -0.036946 0.702431 0.055 Uiso 1 1 calc R U . . .
C02R C 0.4641(3) -0.0348(7) 0.3541(4) 0.051(2) Uani 1 1 d . . . . .
H42 H 0.442480 -0.075463 0.320564 0.062 Uiso 1 1 calc R U . . .
C02S C 0.5010(3) -0.0912(7) 0.3944(4) 0.051(2) Uani 1 1 d . . . . .
H43 H 0.504320 -0.169355 0.387190 0.061 Uiso 1 1 calc R U . . .
C02T C 0.6279(2) 0.3937(8) 0.6081(4) 0.0459(19) Uani 1 1 d . . . . .
H2 H 0.605054 0.338207 0.600884 0.055 Uiso 1 1 calc R U . . .
H3 H 0.620569 0.465564 0.623654 0.055 Uiso 1 1 calc R U . . .
C02U C 0.6873(3) -0.1797(8) 0.6736(4) 0.048(2) Uani 1 1 d . . . . .
H4 H 0.688796 -0.191045 0.717831 0.058 Uiso 1 1 calc R U . . .
H5 H 0.689535 -0.255332 0.656170 0.058 Uiso 1 1 calc R U . . .
C02V C 0.6698(3) 0.3473(8) 0.6589(4) 0.051(2) Uani 1 1 d . . . . .
H6 H 0.668130 0.342625 0.701447 0.061 Uiso 1 1 calc R U . . .
H7 H 0.674285 0.269593 0.646413 0.061 Uiso 1 1 calc R U . . .
C02W C 0.6232(2) 0.0085(10) 0.4730(4) 0.060(3) Uani 1 1 d . . . . .
H27 H 0.612646 0.086490 0.459425 0.072 Uiso 1 1 calc R U . . .
H28 H 0.613307 -0.040727 0.434106 0.072 Uiso 1 1 calc R U . . .
C02X C 0.5645(3) 0.9446(9) 0.2930(4) 0.059(2) Uani 1 1 d . . . . .
H8 H 0.590947 0.946576 0.286923 0.070 Uiso 1 1 calc R U . . .
H9 H 0.572719 0.949175 0.340279 0.070 Uiso 1 1 calc R U . . .
C02Y C 0.5479(3) 0.8318(10) 0.2744(7) 0.087(4) Uani 1 1 d . . . . .
H10 H 0.522361 0.826227 0.283046 0.105 Uiso 1 1 calc R U . . .
H11 H 0.538388 0.826363 0.226860 0.105 Uiso 1 1 calc R U . . .
C02Z C 0.5724(4) 0.7330(11) 0.3016(8) 0.095(4) Uani 1 1 d . . . . .
H12 H 0.581266 0.737125 0.349119 0.114 Uiso 1 1 calc R U . . .
H13 H 0.598177 0.739031 0.293887 0.114 Uiso 1 1 calc R U . . .
C030 C 0.5430(4) 1.0528(14) 0.2662(10) 0.138(8) Uani 1 1 d . . . . .
H03A H 0.514353 1.044306 0.264482 0.166 Uiso 1 1 calc R U . . .
H03B H 0.539568 1.054071 0.220629 0.166 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl01 C02Z 1.767(13) . ?
N002 C01N 1.438(8) . ?
N002 C017 1.462(8) . ?
N002 C01P 1.481(8) . ?
N003 C01D 1.445(9) . ?
N003 C00V 1.462(8) . ?
N003 C02F 1.479(8) . ?
N004 C00X 1.473(9) . ?
N004 C00J 1.474(8) . ?
N004 C01S 1.476(8) . ?
N005 C02D 1.450(8) . ?
N005 C00S 1.464(8) . ?
N005 C01Y 1.476(9) . ?
N006 C01A 1.455(9) . ?
N006 C01L 1.456(8) . ?
N006 C02F 1.464(8) . ?
N007 C027 1.438(9) . ?
N007 C01H 1.459(8) . ?
N007 C02W 1.472(9) . ?
N008 C015 1.455(8) . ?
N008 C022 1.463(9) . ?
N008 C01S 1.472(8) . ?
N009 C00O 1.453(9) . ?
N009 C01Y 1.471(8) . ?
N009 C01O 1.477(8) . ?
N00A C025 1.452(9) . ?
N00A C020 1.460(8) . ?
N00A C02W 1.463(10) . ?
N00B C018 1.450(8) . ?
N00B C01G 1.452(9) . ?
N00B C02N 1.482(9) . ?
N00C C02E 1.440(9) . ?
N00C C013 1.453(8) . ?
N00C C02N 1.483(10) . ?
N00D C00U 1.459(8) . ?
N00D C01P 1.464(9) . ?
N00D C01C 1.468(8) . ?
C00E C00P 1.393(10) . ?
C00E C00Z 1.398(10) . ?
C00E C027 1.509(9) . ?
C00F C011 1.376(10) . ?
C00F C016 1.380(10) . ?
C00F C01D 1.508(10) . ?
C00G C00Y 1.386(10) . ?
C00G C00T 1.404(9) . ?
C00G C00X 1.513(9) . ?
C00H C00L 1.372(10) . ?
C00H C00P 1.390(10) . ?
C00H H00H 0.9500 . ?
C00I C00N 1.376(10) . ?
C00I C019 1.381(10) . ?
C00I C01N 1.517(9) . ?
C00J C015 1.514(9) . ?
C00J C00Q 1.523(9) . ?
C00J H00J 1.0000 . ?
C00K C014 1.363(10) . ?
C00K C02S 1.386(10) . ?
C00K C025 1.521(10) . ?
C00L C00W 1.401(10) . ?
C00L C01A 1.509(9) . ?
C00M C010 1.373(10) . ?
C00M C01F 1.391(10) . ?
C00M H00M 0.9500 . ?
C00N C016 1.396(10) . ?
C00N H00N 0.9500 . ?
C00O C012 1.512(9) . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00Q C01E 1.519(9) . ?
C00Q H00A 0.9900 . ?
C00Q H00B 0.9900 . ?
C00R C02M 1.375(10) . ?
C00R C01K 1.400(11) . ?
C00R C02D 1.509(10) . ?
C00S C01O 1.507(9) . ?
C00S C01M 1.509(9) . ?
C00S H00S 1.0000 . ?
C00T C01B 1.372(10) . ?
C00T H00T 0.9500 . ?
C00U C02A 1.503(10) . ?
C00U C017 1.503(9) . ?
C00U H00U 1.0000 . ?
C00V C01L 1.492(9) . ?
C00V C01R 1.517(9) . ?
C00V H00V 1.0000 . ?
C00W C00Z 1.389(10) . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00Y C01U 1.391(9) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C010 C029 1.392(10) . ?
C010 C022 1.510(10) . ?
C011 C019 1.402(10) . ?
C011 H011 0.9500 . ?
C012 C01F 1.376(9) . ?
C012 C021 1.381(10) . ?
C013 C018 1.491(10) . ?
C013 C02T 1.527(10) . ?
C013 H013 1.0000 . ?
C014 C01Q 1.380(10) . ?
C014 H014 0.9500 . ?
C015 C023 1.505(9) . ?
C015 H015 1.0000 . ?
C016 H016 0.9500 . ?
C017 C01W 1.524(9) . ?
C017 H017 1.0000 . ?
C018 C02L 1.512(9) . ?
C018 H018 1.0000 . ?
C019 H019 0.9500 . ?
C01A H01A 0.9500 . ?
C01B C01X 1.410(10) . ?
C01B H01B 0.9500 . ?
C01C C01I 1.516(9) . ?
C01C H01C 0.9500 . ?
C01D H01D 0.9500 . ?
C01E C02J 1.559(10) . ?
C01E H31 0.9900 . ?
C01E H32 0.9900 . ?
C01F H01F 0.9500 . ?
C01G C01X 1.498(9) . ?
C01G H01G 0.9500 . ?
C01H C020 1.512(10) . ?
C01H C02G 1.517(9) . ?
C01H H01H 1.0000 . ?
C01I C02R 1.385(11) . ?
C01I C01Q 1.393(9) . ?
C01J C024 1.369(11) . ?
C01J C026 1.393(10) . ?
C01J C02E 1.519(10) . ?
C01K C026 1.385(11) . ?
C01K H01K 0.9500 . ?
C01L C01T 1.531(9) . ?
C01L H01L 1.0000 . ?
C01M C02C 1.527(10) . ?
C01M H33 0.9900 . ?
C01M H34 0.9900 . ?
C01N H01N 0.9500 . ?
C01O C02I 1.511(9) . ?
C01O H01O 1.0000 . ?
C01P H01E 0.9900 . ?
C01P H35 0.9900 . ?
C01Q H01Q 0.9500 . ?
C01R C01Z 1.527(10) . ?
C01R H17 0.9900 . ?
C01R H18 0.9900 . ?
C01S H36 0.9900 . ?
C01S H29 0.9900 . ?
C01T C01V 1.518(9) . ?
C01T H19 0.9900 . ?
C01T H20 0.9900 . ?
C01U C01X 1.376(10) . ?
C01U H01U 0.9500 . ?
C01V C01Z 1.537(10) . ?
C01V H01I 0.9900 . ?
C01V H01J 0.9900 . ?
C01W C02O 1.534(10) . ?
C01W H37 0.9900 . ?
C01W H30 0.9900 . ?
C01Y H01M 0.9900 . ?
C01Y H38 0.9900 . ?
C01Z H21 0.9900 . ?
C01Z H22 0.9900 . ?
C020 C02P 1.503(9) . ?
C020 H020 1.0000 . ?
C021 C029 1.387(11) . ?
C021 H021 0.9500 . ?
C022 H022 0.9500 . ?
C023 C02J 1.540(9) . ?
C023 H02A 0.9900 . ?
C023 H02B 0.9900 . ?
C024 C02M 1.388(10) . ?
C024 H024 0.9500 . ?
C025 H025 0.9500 . ?
C026 H026 0.9500 . ?
C027 H027 0.9500 . ?
C028 C02I 1.522(10) . ?
C028 C02C 1.539(11) . ?
C028 H02C 0.9900 . ?
C028 H02D 0.9900 . ?
C029 H029 0.9500 . ?
C02A C02K 1.542(10) . ?
C02A H02E 0.9900 . ?
C02A H02F 0.9900 . ?
C02B C030 1.618(19) . ?
C02B H02G 0.9800 . ?
C02B H02H 0.9800 . ?
C02B H02I 0.9800 . ?
C02C H14 0.9900 . ?
C02C H15 0.9900 . ?
C02D H02J 0.9500 . ?
C02E H02K 0.9500 . ?
C02F H39 0.9900 . ?
C02F H40 0.9900 . ?
C02G C02Q 1.553(10) . ?
C02G H16 0.9900 . ?
C02G H23 0.9900 . ?
C02H C02V 1.516(12) . ?
C02H C02L 1.532(10) . ?
C02H H24 0.9900 . ?
C02H H02L 0.9900 . ?
C02I H02M 0.9900 . ?
C02I H02N 0.9900 . ?
C02J H02O 0.9900 . ?
C02J H02P 0.9900 . ?
C02K C02O 1.540(10) . ?
C02K H02Q 0.9900 . ?
C02K H02R 0.9900 . ?
C02L H02S 0.9900 . ?
C02L H02T 0.9900 . ?
C02M H02U 0.9500 . ?
C02N H41 0.9900 . ?
C02N H02V 0.9900 . ?
C02O H25 0.9900 . ?
C02O H26 0.9900 . ?
C02P C02U 1.544(10) . ?
C02P H02W 0.9900 . ?
C02P H02$ 0.9900 . ?
C02Q C02U 1.527(13) . ?
C02Q H1 0.9900 . ?
C02Q H02: 0.9900 . ?
C02R C02S 1.401(11) . ?
C02R H42 0.9500 . ?
C02S H43 0.9500 . ?
C02T C02V 1.541(10) . ?
C02T H2 0.9900 . ?
C02T H3 0.9900 . ?
C02U H4 0.9900 . ?
C02U H5 0.9900 . ?
C02V H6 0.9900 . ?
C02V H7 0.9900 . ?
C02W H27 0.9900 . ?
C02W H28 0.9900 . ?
C02X C02Y 1.441(15) . ?
C02X C030 1.475(17) . ?
C02X H8 0.9900 . ?
C02X H9 0.9900 . ?
C02Y C02Z 1.424(16) . ?
C02Y H10 0.9900 . ?
C02Y H11 0.9900 . ?
C02Z H12 0.9900 . ?
C02Z H13 0.9900 . ?
C030 H03A 0.9900 . ?
C030 H03B 0.9900 . ?

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
C01N N002 C017 114.3(5) . . ?
C01N N002 C01P 113.3(5) . . ?
C017 N002 C01P 102.0(5) . . ?
C01D N003 C00V 114.8(6) . . ?
C01D N003 C02F 113.9(6) . . ?
C00V N003 C02F 105.2(5) . . ?
C00X N004 C00J 111.6(5) . . ?
C00X N004 C01S 113.3(6) . . ?
C00J N004 C01S 106.4(5) . . ?
C02D N005 C00S 114.0(5) . . ?
C02D N005 C01Y 113.7(5) . . ?
C00S N005 C01Y 101.8(5) . . ?
C01A N006 C01L 113.5(5) . . ?
C01A N006 C02F 113.3(5) . . ?
C01L N006 C02F 104.4(5) . . ?
C027 N007 C01H 114.3(6) . . ?
C027 N007 C02W 113.7(6) . . ?
C01H N007 C02W 105.0(6) . . ?
C015 N008 C022 112.8(5) . . ?
C015 N008 C01S 103.3(5) . . ?
C022 N008 C01S 112.0(6) . . ?
C00O N009 C01Y 114.3(5) . . ?
C00O N009 C01O 113.2(5) . . ?
C01Y N009 C01O 105.8(5) . . ?
C025 N00A C020 112.9(6) . . ?
C025 N00A C02W 112.8(6) . . ?
C020 N00A C02W 103.7(6) . . ?
C018 N00B C01G 113.6(5) . . ?
C018 N00B C02N 103.4(5) . . ?
C01G N00B C02N 112.2(6) . . ?
C02E N00C C013 115.4(6) . . ?
C02E N00C C02N 113.5(6) . . ?
C013 N00C C02N 105.8(5) . . ?
C00U N00D C01P 106.4(5) . . ?
C00U N00D C01C 113.7(5) . . ?
C01P N00D C01C 113.3(5) . . ?
C00P C00E C00Z 118.0(6) . . ?
C00P C00E C027 120.8(6) . . ?
C00Z C00E C027 121.2(6) . . ?
C011 C00F C016 118.5(6) . . ?
C011 C00F C01D 121.2(7) . . ?
C016 C00F C01D 120.2(6) . . ?
C00Y C00G C00T 117.7(6) . . ?
C00Y C00G C00X 121.4(6) . . ?
C00T C00G C00X 120.9(6) . . ?
C00L C00H C00P 121.8(7) . . ?
C00L C00H H00H 119.1 . . ?
C00P C00H H00H 119.1 . . ?
C00N C00I C019 118.7(6) . . ?
C00N C00I C01N 120.5(6) . . ?
C019 C00I C01N 120.8(6) . . ?
N004 C00J C015 101.8(5) . . ?
N004 C00J C00Q 118.1(5) . . ?
C015 C00J C00Q 110.6(6) . . ?
N004 C00J H00J 108.6 . . ?
C015 C00J H00J 108.6 . . ?
C00Q C00J H00J 108.6 . . ?
C014 C00K C02S 118.1(7) . . ?
C014 C00K C025 123.1(6) . . ?
C02S C00K C025 118.7(7) . . ?
C00H C00L C00W 118.3(6) . . ?
C00H C00L C01A 121.8(6) . . ?
C00W C00L C01A 119.9(6) . . ?
C010 C00M C01F 120.8(7) . . ?
C010 C00M H00M 119.6 . . ?
C01F C00M H00M 119.6 . . ?
C00I C00N C016 121.1(7) . . ?
C00I C00N H00N 119.5 . . ?
C016 C00N H00N 119.5 . . ?
N009 C00O C012 113.3(6) . . ?
N009 C00O H00O 123.3 . . ?
C012 C00O H00O 123.3 . . ?
C00H C00P C00E 120.4(6) . . ?
C00H C00P H00P 119.8 . . ?
C00E C00P H00P 119.8 . . ?
C01E C00Q C00J 107.7(5) . . ?
C01E C00Q H00A 110.2 . . ?
C00J C00Q H00A 110.2 . . ?
C01E C00Q H00B 110.2 . . ?
C00J C00Q H00B 110.2 . . ?
H00A C00Q H00B 108.5 . . ?
C02M C00R C01K 117.9(7) . . ?
C02M C00R C02D 120.9(7) . . ?
C01K C00R C02D 121.2(6) . . ?
N005 C00S C01O 100.8(5) . . ?
N005 C00S C01M 118.4(6) . . ?
C01O C00S C01M 111.5(5) . . ?
N005 C00S H00S 108.6 . . ?
C01O C00S H00S 108.6 . . ?
C01M C00S H00S 108.6 . . ?
C01B C00T C00G 120.7(7) . . ?
C01B C00T H00T 119.7 . . ?
C00G C00T H00T 119.7 . . ?
N00D C00U C02A 117.0(6) . . ?
N00D C00U C017 102.0(5) . . ?
C02A C00U C017 111.7(6) . . ?
N00D C00U H00U 108.6 . . ?
C02A C00U H00U 108.6 . . ?
C017 C00U H00U 108.6 . . ?
N003 C00V C01L 100.9(5) . . ?
N003 C00V C01R 116.9(5) . . ?
C01L C00V C01R 111.7(6) . . ?
N003 C00V H00V 108.9 . . ?
C01L C00V H00V 108.9 . . ?
C01R C00V H00V 108.9 . . ?
C00Z C00W C00L 120.3(6) . . ?
C00Z C00W H00W 119.8 . . ?
C00L C00W H00W 119.8 . . ?
N004 C00X C00G 113.0(6) . . ?
N004 C00X H00X 123.5 . . ?
C00G C00X H00X 123.5 . . ?
C00G C00Y C01U 121.1(6) . . ?
C00G C00Y H00Y 119.5 . . ?
C01U C00Y H00Y 119.5 . . ?
C00W C00Z C00E 121.1(6) . . ?
C00W C00Z H00Z 119.4 . . ?
C00E C00Z H00Z 119.4 . . ?
C00M C010 C029 118.2(6) . . ?
C00M C010 C022 122.3(6) . . ?
C029 C010 C022 119.5(6) . . ?
C00F C011 C019 121.1(7) . . ?
C00F C011 H011 119.5 . . ?
C019 C011 H011 119.5 . . ?
C01F C012 C021 117.7(7) . . ?
C01F C012 C00O 121.0(6) . . ?
C021 C012 C00O 121.1(6) . . ?
N00C C013 C018 102.8(6) . . ?
N00C C013 C02T 116.8(6) . . ?
C018 C013 C02T 111.7(6) . . ?
N00C C013 H013 108.4 . . ?
C018 C013 H013 108.4 . . ?
C02T C013 H013 108.4 . . ?
C00K C014 C01Q 121.5(7) . . ?
C00K C014 H014 119.3 . . ?
C01Q C014 H014 119.3 . . ?
N008 C015 C023 118.1(5) . . ?
N008 C015 C00J 101.3(5) . . ?
C023 C015 C00J 111.0(6) . . ?
N008 C015 H015 108.7 . . ?
C023 C015 H015 108.7 . . ?
C00J C015 H015 108.7 . . ?
C00F C016 C00N 120.5(6) . . ?
C00F C016 H016 119.8 . . ?
C00N C016 H016 119.8 . . ?
N002 C017 C00U 101.1(5) . . ?
N002 C017 C01W 118.1(6) . . ?
C00U C017 C01W 111.3(5) . . ?
N002 C017 H017 108.6 . . ?
C00U C017 H017 108.6 . . ?
C01W C017 H017 108.6 . . ?
N00B C018 C013 101.7(5) . . ?
N00B C018 C02L 118.7(6) . . ?
C013 C018 C02L 111.8(6) . . ?
N00B C018 H018 108.1 . . ?
C013 C018 H018 108.1 . . ?
C02L C018 H018 108.1 . . ?
C00I C019 C011 120.1(7) . . ?
C00I C019 H019 119.9 . . ?
C011 C019 H019 119.9 . . ?
N006 C01A C00L 113.4(6) . . ?
N006 C01A H01A 123.3 . . ?
C00L C01A H01A 123.3 . . ?
C00T C01B C01X 121.8(6) . . ?
C00T C01B H01B 119.1 . . ?
C01X C01B H01B 119.1 . . ?
N00D C01C C01I 112.1(6) . . ?
N00D C01C H01C 123.9 . . ?
C01I C01C H01C 123.9 . . ?
N003 C01D C00F 112.6(6) . . ?
N003 C01D H01D 123.7 . . ?
C00F C01D H01D 123.7 . . ?
C00Q C01E C02J 112.0(6) . . ?
C00Q C01E H31 109.2 . . ?
C02J C01E H31 109.2 . . ?
C00Q C01E H32 109.2 . . ?
C02J C01E H32 109.2 . . ?
H31 C01E H32 107.9 . . ?
C012 C01F C00M 121.5(7) . . ?
C012 C01F H01F 119.3 . . ?
C00M C01F H01F 119.3 . . ?
N00B C01G C01X 115.4(6) . . ?
N00B C01G H01G 122.3 . . ?
C01X C01G H01G 122.3 . . ?
N007 C01H C020 101.7(5) . . ?
N007 C01H C02G 116.4(6) . . ?
C020 C01H C02G 111.7(6) . . ?
N007 C01H H01H 108.9 . . ?
C020 C01H H01H 108.9 . . ?
C02G C01H H01H 108.9 . . ?
C02R C01I C01Q 117.2(7) . . ?
C02R C01I C01C 121.4(6) . . ?
C01Q C01I C01C 121.3(7) . . ?
C024 C01J C026 118.4(7) . . ?
C024 C01J C02E 120.8(6) . . ?
C026 C01J C02E 120.8(7) . . ?
C026 C01K C00R 120.6(7) . . ?
C026 C01K H01K 119.7 . . ?
C00R C01K H01K 119.7 . . ?
N006 C01L C00V 102.5(5) . . ?
N006 C01L C01T 117.6(5) . . ?
C00V C01L C01T 110.3(6) . . ?
N006 C01L H01L 108.7 . . ?
C00V C01L H01L 108.7 . . ?
C01T C01L H01L 108.7 . . ?
C00S C01M C02C 107.0(6) . . ?
C00S C01M H33 110.3 . . ?
C02C C01M H33 110.3 . . ?
C00S C01M H34 110.3 . . ?
C02C C01M H34 110.3 . . ?
H33 C01M H34 108.6 . . ?
N002 C01N C00I 113.8(5) . . ?
N002 C01N H01N 123.1 . . ?
C00I C01N H01N 123.1 . . ?
N009 C01O C00S 101.7(5) . . ?
N009 C01O C02I 117.1(6) . . ?
C00S C01O C02I 111.1(6) . . ?
N009 C01O H01O 108.9 . . ?
C00S C01O H01O 108.9 . . ?
C02I C01O H01O 108.9 . . ?
N00D C01P N002 106.2(5) . . ?
N00D C01P H01E 110.5 . . ?
N002 C01P H01E 110.5 . . ?
N00D C01P H35 110.5 . . ?
N002 C01P H35 110.5 . . ?
H01E C01P H35 108.7 . . ?
C014 C01Q C01I 121.6(7) . . ?
C014 C01Q H01Q 119.2 . . ?
C01I C01Q H01Q 119.2 . . ?
C00V C01R C01Z 108.3(5) . . ?
C00V C01R H17 110.0 . . ?
C01Z C01R H17 110.0 . . ?
C00V C01R H18 110.0 . . ?
C01Z C01R H18 110.0 . . ?
H17 C01R H18 108.4 . . ?
N008 C01S N004 106.0(5) . . ?
N008 C01S H36 110.5 . . ?
N004 C01S H36 110.5 . . ?
N008 C01S H29 110.5 . . ?
N004 C01S H29 110.5 . . ?
H36 C01S H29 108.7 . . ?
C01V C01T C01L 107.5(5) . . ?
C01V C01T H19 110.2 . . ?
C01L C01T H19 110.2 . . ?
C01V C01T H20 110.2 . . ?
C01L C01T H20 110.2 . . ?
H19 C01T H20 108.5 . . ?
C01X C01U C00Y 121.8(7) . . ?
C01X C01U H01U 119.1 . . ?
C00Y C01U H01U 119.1 . . ?
C01T C01V C01Z 112.6(6) . . ?
C01T C01V H01I 109.1 . . ?
C01Z C01V H01I 109.1 . . ?
C01T C01V H01J 109.1 . . ?
C01Z C01V H01J 109.1 . . ?
H01I C01V H01J 107.8 . . ?
C017 C01W C02O 107.0(6) . . ?
C017 C01W H37 110.3 . . ?
C02O C01W H37 110.3 . . ?
C017 C01W H30 110.3 . . ?
C02O C01W H30 110.3 . . ?
H37 C01W H30 108.6 . . ?
C01U C01X C01B 117.0(6) . . ?
C01U C01X C01G 125.0(6) . . ?
C01B C01X C01G 118.0(6) . . ?
N009 C01Y N005 106.4(5) . . ?
N009 C01Y H01M 110.5 . . ?
N005 C01Y H01M 110.5 . . ?
N009 C01Y H38 110.5 . . ?
N005 C01Y H38 110.5 . . ?
H01M C01Y H38 108.6 . . ?
C01R C01Z C01V 112.5(6) . . ?
C01R C01Z H21 109.1 . . ?
C01V C01Z H21 109.1 . . ?
C01R C01Z H22 109.1 . . ?
C01V C01Z H22 109.1 . . ?
H21 C01Z H22 107.8 . . ?
N00A C020 C02P 117.9(6) . . ?
N00A C020 C01H 100.5(5) . . ?
C02P C020 C01H 111.5(6) . . ?
N00A C020 H020 108.8 . . ?
C02P C020 H020 108.8 . . ?
C01H C020 H020 108.8 . . ?
C012 C021 C029 121.2(7) . . ?
C012 C021 H021 119.4 . . ?
C029 C021 H021 119.4 . . ?
N008 C022 C010 114.7(6) . . ?
N008 C022 H022 122.7 . . ?
C010 C022 H022 122.7 . . ?
C015 C023 C02J 108.9(5) . . ?
C015 C023 H02A 109.9 . . ?
C02J C023 H02A 109.9 . . ?
C015 C023 H02B 109.9 . . ?
C02J C023 H02B 109.9 . . ?
H02A C023 H02B 108.3 . . ?
C01J C024 C02M 121.1(7) . . ?
C01J C024 H024 119.5 . . ?
C02M C024 H024 119.5 . . ?
N00A C025 C00K 113.0(6) . . ?
N00A C025 H025 123.5 . . ?
C00K C025 H025 123.5 . . ?
C01K C026 C01J 120.8(7) . . ?
C01K C026 H026 119.6 . . ?
C01J C026 H026 119.6 . . ?
N007 C027 C00E 114.3(6) . . ?
N007 C027 H027 122.8 . . ?
C00E C027 H027 122.9 . . ?
C02I C028 C02C 111.7(6) . . ?
C02I C028 H02C 109.3 . . ?
C02C C028 H02C 109.3 . . ?
C02I C028 H02D 109.3 . . ?
C02C C028 H02D 109.3 . . ?
H02C C028 H02D 107.9 . . ?
C021 C029 C010 120.6(7) . . ?
C021 C029 H029 119.7 . . ?
C010 C029 H029 119.7 . . ?
C00U C02A C02K 108.3(6) . . ?
C00U C02A H02E 110.0 . . ?
C02K C02A H02E 110.0 . . ?
C00U C02A H02F 110.0 . . ?
C02K C02A H02F 110.0 . . ?
H02E C02A H02F 108.4 . . ?
C030 C02B H02G 109.5 . . ?
C030 C02B H02H 109.5 . . ?
H02G C02B H02H 109.5 . . ?
C030 C02B H02I 109.5 . . ?
H02G C02B H02I 109.5 . . ?
H02H C02B H02I 109.5 . . ?
C01M C02C C028 112.7(6) . . ?
C01M C02C H14 109.0 . . ?
C028 C02C H14 109.0 . . ?
C01M C02C H15 109.0 . . ?
C028 C02C H15 109.0 . . ?
H14 C02C H15 107.8 . . ?
N005 C02D C00R 113.5(6) . . ?
N005 C02D H02J 123.3 . . ?
C00R C02D H02J 123.3 . . ?
N00C C02E C01J 112.3(6) . . ?
N00C C02E H02K 123.9 . . ?
C01J C02E H02K 123.9 . . ?
N006 C02F N003 106.5(5) . . ?
N006 C02F H39 110.4 . . ?
N003 C02F H39 110.4 . . ?
N006 C02F H40 110.4 . . ?
N003 C02F H40 110.4 . . ?
H39 C02F H40 108.6 . . ?
C01H C02G C02Q 107.6(6) . . ?
C01H C02G H16 110.2 . . ?
C02Q C02G H16 110.2 . . ?
C01H C02G H23 110.2 . . ?
C02Q C02G H23 110.2 . . ?
H16 C02G H23 108.5 . . ?
C02V C02H C02L 113.8(6) . . ?
C02V C02H H24 108.8 . . ?
C02L C02H H24 108.8 . . ?
C02V C02H H02L 108.8 . . ?
C02L C02H H02L 108.8 . . ?
H24 C02H H02L 107.7 . . ?
C01O C02I C028 108.8(6) . . ?
C01O C02I H02M 109.9 . . ?
C028 C02I H02M 109.9 . . ?
C01O C02I H02N 109.9 . . ?
C028 C02I H02N 109.9 . . ?
H02M C02I H02N 108.3 . . ?
C023 C02J C01E 111.9(6) . . ?
C023 C02J H02O 109.2 . . ?
C01E C02J H02O 109.2 . . ?
C023 C02J H02P 109.2 . . ?
C01E C02J H02P 109.2 . . ?
H02O C02J H02P 107.9 . . ?
C02O C02K C02A 112.6(6) . . ?
C02O C02K H02Q 109.1 . . ?
C02A C02K H02Q 109.1 . . ?
C02O C02K H02R 109.1 . . ?
C02A C02K H02R 109.1 . . ?
H02Q C02K H02R 107.8 . . ?
C018 C02L C02H 108.1(6) . . ?
C018 C02L H02S 110.1 . . ?
C02H C02L H02S 110.1 . . ?
C018 C02L H02T 110.1 . . ?
C02H C02L H02T 110.1 . . ?
H02S C02L H02T 108.4 . . ?
C00R C02M C024 121.3(7) . . ?
C00R C02M H02U 119.3 . . ?
C024 C02M H02U 119.3 . . ?
N00B C02N N00C 105.7(6) . . ?
N00B C02N H41 110.6 . . ?
N00C C02N H41 110.6 . . ?
N00B C02N H02V 110.6 . . ?
N00C C02N H02V 110.6 . . ?
H41 C02N H02V 108.7 . . ?
C01W C02O C02K 111.5(6) . . ?
C01W C02O H25 109.3 . . ?
C02K C02O H25 109.3 . . ?
C01W C02O H26 109.3 . . ?
C02K C02O H26 109.3 . . ?
H25 C02O H26 108.0 . . ?
C020 C02P C02U 108.5(6) . . ?
C020 C02P H02W 110.0 . . ?
C02U C02P H02W 110.0 . . ?
C020 C02P H02$ 110.0 . . ?
C02U C02P H02$ 110.0 . . ?
H02W C02P H02$ 108.4 . . ?
C02U C02Q C02G 111.6(6) . . ?
C02U C02Q H1 109.3 . . ?
C02G C02Q H1 109.3 . . ?
C02U C02Q H02: 109.3 . . ?
C02G C02Q H02: 109.3 . . ?
H1 C02Q H02: 108.0 . . ?
C01I C02R C02S 120.7(7) . . ?
C01I C02R H42 119.7 . . ?
C02S C02R H42 119.7 . . ?
C00K C02S C02R 121.0(8) . . ?
C00K C02S H43 119.5 . . ?
C02R C02S H43 119.5 . . ?
C013 C02T C02V 108.6(6) . . ?
C013 C02T H2 110.0 . . ?
C02V C02T H2 110.0 . . ?
C013 C02T H3 110.0 . . ?
C02V C02T H3 110.0 . . ?
H2 C02T H3 108.3 . . ?
C02Q C02U C02P 114.0(7) . . ?
C02Q C02U H4 108.8 . . ?
C02P C02U H4 108.8 . . ?
C02Q C02U H5 108.8 . . ?
C02P C02U H5 108.8 . . ?
H4 C02U H5 107.7 . . ?
C02H C02V C02T 112.3(7) . . ?
C02H C02V H6 109.1 . . ?
C02T C02V H6 109.1 . . ?
C02H C02V H7 109.1 . . ?
C02T C02V H7 109.1 . . ?
H6 C02V H7 107.9 . . ?
N00A C02W N007 107.0(6) . . ?
N00A C02W H27 110.3 . . ?
N007 C02W H27 110.3 . . ?
N00A C02W H28 110.3 . . ?
N007 C02W H28 110.3 . . ?
H27 C02W H28 108.6 . . ?
C02Y C02X C030 127.0(9) . . ?
C02Y C02X H8 105.6 . . ?
C030 C02X H8 105.6 . . ?
C02Y C02X H9 105.6 . . ?
C030 C02X H9 105.6 . . ?
H8 C02X H9 106.1 . . ?
C02Z C02Y C02X 122.0(9) . . ?
C02Z C02Y H10 106.8 . . ?
C02X C02Y H10 106.8 . . ?
C02Z C02Y H11 106.8 . . ?
C02X C02Y H11 106.8 . . ?
H10 C02Y H11 106.7 . . ?
C02Y C02Z Cl01 121.1(10) . . ?
C02Y C02Z H12 107.1 . . ?
Cl01 C02Z H12 107.1 . . ?
C02Y C02Z H13 107.1 . . ?
Cl01 C02Z H13 107.1 . . ?
H12 C02Z H13 106.8 . . ?
C02X C030 C02B 128.2(11) . . ?
C02X C030 H03A 105.3 . . ?
C02B C030 H03A 105.3 . . ?
C02X C030 H03B 105.3 . . ?
C02B C030 H03B 105.3 . . ?
H03A C030 H03B 106.0 . . ?

_refine_diff_density_max         1.234
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.075



####################################################################### 
# 
# 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_s
_database_code_depnum_ccdc_archive 'CCDC 2056801'
loop_
_audit_author_name
_audit_author_address
'Bin Hua'
;Zhejiang University
China
;
_audit_update_record             
;
2021-01-18 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_audit_creation_date             2020-11-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C4 H9 Cl), C45 H60 N6'
_chemical_formula_sum            'C47 H64.50 Cl0.50 N6'
_chemical_formula_weight         731.27
_chemical_absolute_configuration unk
_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'

_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           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   17.8982(5)
_cell_length_b                   41.8156(12)
_cell_length_c                   5.6166(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4203.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      72.39
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.910
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            21071
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        66.579
_diffrn_reflns_theta_max         66.579
_diffrn_reflns_theta_min         2.685
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.723
_reflns_Friedel_fraction_full    0.978
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                6487
_reflns_number_total             7304
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 
;
 Flack x determined using 2381 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.13(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     764
_refine_ls_number_reflns         7304
_refine_ls_number_restraints     1100
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0616
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0644P)²+1.7815P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1566
_refine_ls_wR_factor_ref         0.1612
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C16A-C20A
 2.515 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
N3 \\sim N4 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14
\\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22
\\sim C23 \\sim C24 \\sim C29 \\sim C28 \\sim C27 \\sim C26 \\sim C25 \\sim C30
\\sim C37 \\sim N5 \\sim N6 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35
\\sim C36: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
N3A \\sim N4A \\sim N5A \\sim C8A \\sim C9A \\sim C14A \\sim C13A \\sim C12A
\\sim C11A \\sim C10A \\sim C15A \\sim C16A \\sim C17A \\sim C18A \\sim C19A
\\sim C20A \\sim C21A \\sim C22A \\sim C23A \\sim C24A \\sim C29A \\sim C28A
\\sim C27A \\sim C26A \\sim C25A \\sim C30A \\sim C31A \\sim C35A \\sim C36A
\\sim C37A \\sim N6A \\sim C32A \\sim C33A \\sim C34A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
Cl1 \\sim C46 \\sim C47 \\sim C48 \\sim C49: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 N3, N4, C8, C9, C10, C11, C12, C13, C14, C15, C16, C17, C18, C19, C20, C21,
 C22, C23, C24, C29, C28, C27, C26, C25, C37, N5, N6, C30, C31, C32, C33, C34,
 C35, C36, C38, N2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N3A, N4A, N5A, C8A, C9A, C14A, C13A, C12A, C11A, C10A, C15A, C16A, C17A, C18A,
  C19A, C20A, C21A, C22A, C23A, C24A, C29A, C28A, C27A, C26A, C25A, C30A, C37A,
 N6A, C31A, C32A, C33A, C34A, C35A, C36A, C38
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Cl1, C46, C47, C48, C49
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(N3A)=Sof(N4A)=Sof(N5A)=Sof(N6A)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(C9A)=
 Sof(C14A)=Sof(H14A)=Sof(C13A)=Sof(H13A)=Sof(C12A)=Sof(C11A)=Sof(H11A)=
 Sof(C10A)=Sof(H10A)=Sof(C15A)=Sof(H15C)=Sof(H15D)=Sof(C16A)=Sof(H16A)=
 Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18C)=Sof(H18D)=Sof(C19A)=Sof(H19C)=
 Sof(H19D)=Sof(C20A)=Sof(H20C)=Sof(H20D)=Sof(C21A)=Sof(H21C)=Sof(H21D)=
 Sof(C22A)=Sof(H22C)=Sof(H22D)=Sof(C23A)=Sof(H23C)=Sof(H23D)=Sof(C24A)=
 Sof(C29A)=Sof(H29A)=Sof(C28A)=Sof(H28A)=Sof(C27A)=Sof(C26A)=Sof(H26A)=
 Sof(C25A)=Sof(H25A)=Sof(C30A)=Sof(H30C)=Sof(H30D)=Sof(C31A)=Sof(H31A)=
 Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33C)=Sof(H33D)=Sof(C34A)=Sof(H34C)=
 Sof(H34D)=Sof(C35A)=Sof(H35C)=Sof(H35D)=Sof(C36A)=Sof(H36C)=Sof(H36D)=
 Sof(C37A)=Sof(H37C)=Sof(H37D)=Sof(H38C)=Sof(H38D)=1-FVAR(1)
 Sof(N3)=Sof(N4)=Sof(N5)=Sof(N6)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C9)=Sof(C10)=
 Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17)=Sof(C18)=
 Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=Sof(H20B)=
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C23)=Sof(H23A)=
 Sof(H23B)=Sof(C24)=Sof(C29)=Sof(H29)=Sof(C28)=Sof(H28)=Sof(C27)=Sof(C26)=
 Sof(H26)=Sof(C25)=Sof(H25)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C31)=Sof(H31)=
 Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=Sof(H34B)=
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C37)=Sof(H37A)=
 Sof(H37B)=Sof(H38A)=Sof(H38B)=FVAR(1)
 Fixed Sof: Cl1(0.5) C46(0.5) H46A(0.5) H46B(0.5) C47(0.5) H47A(0.5) H47B(0.5)
 C48(0.5) H48A(0.5) H48B(0.5) C49(0.5) H49A(0.5) H49B(0.5) H49C(0.5)
6.a Riding coordinates:
 C49(H49A,H49B,H49C)
6.b Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C16(H16), C16A(H16A), C17(H17), C17A(H17A), C31(H31),
 C31A(H31A), C32(H32), C32A(H32A)
6.c Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C3(H3A,H3B), C4(H4A,H4B),
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C8A(H8AA,H8AB), C15(H15A,
 H15B), C15A(H15C,H15D), C18(H18A,H18B), C18A(H18C,H18D), C19(H19A,H19B),
 C19A(H19C,H19D), C20(H20A,H20B), C20A(H20C,H20D), C21(H21A,H21B), C21A(H21C,
 H21D), C22(H22A,H22B), C22A(H22C,H22D), C23(H23A,H23B), C23A(H23C,H23D),
 C30(H30A,H30B), C30A(H30C,H30D), C33(H33A,H33B), C33A(H33C,H33D), C34(H34A,
 H34B), C34A(H34C,H34D), C35(H35A,H35B), C35A(H35C,H35D), C36(H36A,H36B),
 C36A(H36C,H36D), C37(H37A,H37B), C37A(H37C,H37D), C38(H38A,H38B), C38(H38C,
 H38D), C45(H45A,H45B)
6.d Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C14(H14), C14A(H14A), C13A(H13A), C11A(H11A),
 C10A(H10A), C29(H29), C28(H28), C26(H26), C25(H25), C29A(H29A), C28A(H28A),
 C26A(H26A), C25A(H25A), C40(H40), C41(H41), C43(H43), C44(H44)
6.e Fitted hexagon refined as free rotating group:
 C9(C10,C11,C12,C13,C14), C9A(C14A,C13A,C12A,C11A,C10A), C24(C29,C28,C27,C26,
 C25), C24A(C29A,C28A,C27A,C26A,C25A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.7373(3) 0.61333(14) 0.4420(10) 0.1225(17) Uani 0.5 1 d . U P A -1
C46 C 0.6905(7) 0.6030(3) 0.163(3) 0.097(3) Uani 0.5 1 d . U P A -1
H46A H 0.671367 0.580795 0.174258 0.116 Uiso 0.5 1 calc R . P A -1
H46B H 0.647128 0.617347 0.140229 0.116 Uiso 0.5 1 calc R . P A -1
C47 C 0.7389(7) 0.6055(2) -0.038(2) 0.083(3) Uani 0.5 1 d . U P A -1
H47A H 0.780788 0.590241 -0.017499 0.100 Uiso 0.5 1 calc R . P A -1
H47B H 0.760384 0.627287 -0.041821 0.100 Uiso 0.5 1 calc R . P A -1
C48 C 0.7001(8) 0.5986(3) -0.286(3) 0.103(3) Uani 0.5 1 d . U P A -1
H48A H 0.677438 0.577111 -0.272381 0.124 Uiso 0.5 1 calc R . P A -1
H48B H 0.658134 0.613932 -0.298106 0.124 Uiso 0.5 1 calc R . P A -1
C49 C 0.7356(17) 0.5993(4) -0.502(4) 0.152(8) Uani 0.5 1 d . U P A -1
H49A H 0.707728 0.586190 -0.616453 0.227 Uiso 0.5 1 d R . P A -1
H49B H 0.786358 0.590780 -0.485163 0.227 Uiso 0.5 1 d R . P A -1
H49C H 0.738058 0.621380 -0.560133 0.227 Uiso 0.5 1 d R . P A -1
N1 N 0.83310(18) 0.50053(7) 0.1802(6) 0.0507(8) Uani 1 1 d . . . . .
N2 N 0.70485(18) 0.49457(8) 0.1009(6) 0.0517(8) Uani 1 1 d . U . . .
N3 N 0.4409(4) 0.6232(2) 0.3487(16) 0.0463(17) Uani 0.505(5) 1 d . U P B 1
N3A N 0.4616(7) 0.6353(2) 0.3636(18) 0.055(2) Uani 0.495(5) 1 d . U P B 2
N4 N 0.4865(4) 0.67158(18) 0.5170(16) 0.0424(17) Uani 0.505(5) 1 d . U P B 1
N4A N 0.5095(6) 0.6819(2) 0.5568(17) 0.0552(19) Uani 0.495(5) 1 d . U P B 2
N5 N 0.8887(4) 0.68589(19) 0.8042(15) 0.0372(16) Uani 0.505(5) 1 d . U P B 1
N5A N 0.9170(7) 0.6938(2) 0.803(2) 0.063(2) Uani 0.495(5) 1 d . U P B 2
N6 N 0.9836(11) 0.6472(5) 0.714(5) 0.041(2) Uani 0.505(5) 1 d . U P B 1
N6A N 0.9923(13) 0.6502(5) 0.708(6) 0.050(3) Uani 0.495(5) 1 d . U P B 2
C1 C 0.8145(2) 0.46687(8) 0.1477(8) 0.0510(10) Uani 1 1 d . . . . .
H1 H 0.798050 0.457835 0.303987 0.061 Uiso 1 1 calc R . . . .
C2 C 0.7477(3) 0.46906(10) -0.0147(8) 0.0586(10) Uani 1 1 d . . . . .
H2 H 0.764842 0.476861 -0.173962 0.070 Uiso 1 1 calc R . . . .
C3 C 0.7107(3) 0.43704(11) -0.0464(10) 0.0744(14) Uani 1 1 d . . . . .
H3A H 0.668228 0.438897 -0.158299 0.089 Uiso 1 1 calc R . . . .
H3B H 0.691551 0.429198 0.108235 0.089 Uiso 1 1 calc R . . . .
C4 C 0.7695(4) 0.41356(12) -0.1459(11) 0.0863(16) Uani 1 1 d . . . . .
H4A H 0.747310 0.391894 -0.153904 0.104 Uiso 1 1 calc R . . . .
H4B H 0.782753 0.420071 -0.310020 0.104 Uiso 1 1 calc R . . . .
C5 C 0.8403(3) 0.41230(10) 0.0048(11) 0.0775(15) Uani 1 1 d . . . . .
H5A H 0.828483 0.402632 0.161199 0.093 Uiso 1 1 calc R . . . .
H5B H 0.877563 0.398471 -0.075050 0.093 Uiso 1 1 calc R . . . .
C6 C 0.8738(3) 0.44529(9) 0.0432(9) 0.0635(12) Uani 1 1 d . . . . .
H6A H 0.916909 0.443867 0.153176 0.076 Uiso 1 1 calc R . . . .
H6B H 0.891596 0.454114 -0.110201 0.076 Uiso 1 1 calc R . . . .
C7 C 0.7601(2) 0.51630(10) 0.1974(13) 0.0808(17) Uani 1 1 d . . . . .
H7A H 0.748386 0.521278 0.365634 0.097 Uiso 1 1 calc R . . . .
H7B H 0.760345 0.536529 0.105825 0.097 Uiso 1 1 calc R . . . .
C8 C 0.6406(5) 0.5030(2) -0.0424(17) 0.055(2) Uani 0.505(5) 1 d . U P B 1
H8A H 0.612019 0.483428 -0.081516 0.066 Uiso 0.505(5) 1 calc R . P B 1
H8B H 0.657641 0.512755 -0.193576 0.066 Uiso 0.505(5) 1 calc R . P B 1
C8A C 0.6652(5) 0.51714(19) -0.0637(16) 0.0487(19) Uani 0.495(5) 1 d . U P B 2
H8AA H 0.702996 0.529812 -0.151062 0.058 Uiso 0.495(5) 1 calc R . P B 2
H8AB H 0.637009 0.504443 -0.182325 0.058 Uiso 0.495(5) 1 calc R . P B 2
C9 C 0.5892(3) 0.52686(11) 0.0911(8) 0.0466(17) Uani 0.505(5) 1 d . U P B 1
C10 C 0.5467(3) 0.54850(14) -0.0390(6) 0.059(2) Uani 0.505(5) 1 d G U P B 1
H10 H 0.550211 0.548936 -0.207738 0.071 Uiso 0.505(5) 1 calc R . P B 1
C11 C 0.4989(3) 0.56952(12) 0.0778(8) 0.0550(18) Uani 0.505(5) 1 d G U P B 1
H11 H 0.469856 0.584307 -0.011115 0.066 Uiso 0.505(5) 1 calc R . P B 1
C12 C 0.4937(3) 0.56888(11) 0.3247(8) 0.0415(16) Uani 0.505(5) 1 d G U P B 1
C13 C 0.5362(3) 0.54724(11) 0.4547(7) 0.0438(15) Uani 0.505(5) 1 d G U P B 1
H13 H 0.532678 0.546810 0.623480 0.053 Uiso 0.505(5) 1 calc R . P B 1
C14 C 0.5840(3) 0.52623(10) 0.3380(8) 0.0438(16) Uani 0.505(5) 1 d G U P B 1
H14 H 0.613033 0.511440 0.426861 0.053 Uiso 0.505(5) 1 calc R . P B 1
C9A C 0.6122(3) 0.53974(10) 0.0562(10) 0.0459(17) Uani 0.495(5) 1 d . U P B 2
C14A C 0.6120(3) 0.57216(11) 0.0015(9) 0.0555(19) Uani 0.495(5) 1 d G U P B 2
H14A H 0.647097 0.580463 -0.109333 0.067 Uiso 0.495(5) 1 calc R . P B 2
C13A C 0.5605(3) 0.59243(8) 0.1090(10) 0.0555(18) Uani 0.495(5) 1 d G U P B 2
H13A H 0.560438 0.614588 0.071673 0.067 Uiso 0.495(5) 1 calc R . P B 2
C12A C 0.5092(3) 0.58028(10) 0.2712(9) 0.0459(17) Uani 0.495(5) 1 d G U P B 2
C11A C 0.5093(3) 0.54786(11) 0.3259(9) 0.0457(16) Uani 0.495(5) 1 d G U P B 2
H11A H 0.474257 0.539559 0.436742 0.055 Uiso 0.495(5) 1 calc R . P B 2
C10A C 0.5608(3) 0.52759(8) 0.2184(10) 0.0456(17) Uani 0.495(5) 1 d G U P B 2
H10A H 0.560916 0.505433 0.255738 0.055 Uiso 0.495(5) 1 calc R . P B 2
C15 C 0.4398(6) 0.5918(2) 0.4502(19) 0.044(2) Uani 0.505(5) 1 d . U P B 1
H15A H 0.388440 0.583082 0.439899 0.053 Uiso 0.505(5) 1 calc R . P B 1
H15B H 0.453360 0.593214 0.620712 0.053 Uiso 0.505(5) 1 calc R . P B 1
C15A C 0.4512(7) 0.6016(3) 0.390(2) 0.054(2) Uani 0.495(5) 1 d . U P B 2
H15C H 0.401476 0.595939 0.324920 0.065 Uiso 0.495(5) 1 calc R . P B 2
H15D H 0.450458 0.596518 0.562189 0.065 Uiso 0.495(5) 1 calc R . P B 2
C16 C 0.3786(5) 0.6438(2) 0.430(2) 0.054(2) Uani 0.505(5) 1 d . U P B 1
H16 H 0.368300 0.638897 0.600805 0.065 Uiso 0.505(5) 1 calc R . P B 1
C16A C 0.4001(6) 0.6546(3) 0.447(3) 0.064(2) Uani 0.495(5) 1 d D U P B 2
H16A H 0.389245 0.648246 0.615600 0.077 Uiso 0.495(5) 1 calc R . P B 2
C17 C 0.4123(5) 0.6768(3) 0.416(2) 0.049(2) Uani 0.505(5) 1 d . U P B 1
H17 H 0.418860 0.682150 0.243331 0.059 Uiso 0.505(5) 1 calc R . P B 1
C17A C 0.4354(7) 0.6878(2) 0.452(2) 0.063(2) Uani 0.495(5) 1 d . U P B 2
H17A H 0.442404 0.695099 0.283670 0.076 Uiso 0.495(5) 1 calc R . P B 2
C18 C 0.3617(6) 0.7025(3) 0.526(3) 0.067(3) Uani 0.505(5) 1 d . U P B 1
H18A H 0.384751 0.723894 0.509611 0.080 Uiso 0.505(5) 1 calc R . P B 1
H18B H 0.353673 0.698106 0.697485 0.080 Uiso 0.505(5) 1 calc R . P B 1
C18A C 0.3866(7) 0.7118(3) 0.579(3) 0.078(3) Uani 0.495(5) 1 d . U P B 2
H18C H 0.409324 0.733337 0.570214 0.094 Uiso 0.495(5) 1 calc R . P B 2
H18D H 0.381508 0.705840 0.749104 0.094 Uiso 0.495(5) 1 calc R . P B 2
C19 C 0.2870(6) 0.7012(4) 0.391(3) 0.087(3) Uani 0.505(5) 1 d . U P B 1
H19A H 0.294837 0.708839 0.225818 0.105 Uiso 0.505(5) 1 calc R . P B 1
H19B H 0.250788 0.715671 0.468579 0.105 Uiso 0.505(5) 1 calc R . P B 1
C19A C 0.3101(9) 0.7119(3) 0.459(4) 0.100(4) Uani 0.495(5) 1 d . U P B 2
H19C H 0.276142 0.725918 0.551050 0.120 Uiso 0.495(5) 1 calc R . P B 2
H19D H 0.315240 0.721061 0.297669 0.120 Uiso 0.495(5) 1 calc R . P B 2
C20 C 0.2541(6) 0.6669(3) 0.383(3) 0.089(3) Uani 0.505(5) 1 d . U P B 1
H20A H 0.237685 0.661033 0.546125 0.107 Uiso 0.505(5) 1 calc R . P B 1
H20B H 0.209142 0.667074 0.280613 0.107 Uiso 0.505(5) 1 calc R . P B 1
C20A C 0.2751(8) 0.6789(4) 0.440(4) 0.103(4) Uani 0.495(5) 1 d D U P B 2
H20C H 0.227769 0.680548 0.349316 0.124 Uiso 0.495(5) 1 calc R . P B 2
H20D H 0.263052 0.670967 0.601147 0.124 Uiso 0.495(5) 1 calc R . P B 2
C21 C 0.3063(6) 0.6413(3) 0.294(3) 0.074(3) Uani 0.505(5) 1 d . U P B 1
H21A H 0.283881 0.619885 0.318776 0.088 Uiso 0.505(5) 1 calc R . P B 1
H21B H 0.315599 0.644164 0.121675 0.088 Uiso 0.505(5) 1 calc R . P B 1
C21A C 0.3279(8) 0.6540(3) 0.312(3) 0.088(3) Uani 0.495(5) 1 d . U P B 2
H21C H 0.305546 0.632329 0.316274 0.105 Uiso 0.495(5) 1 calc R . P B 2
H21D H 0.336112 0.660131 0.143820 0.105 Uiso 0.495(5) 1 calc R . P B 2
C22 C 0.5097(6) 0.64185(19) 0.399(2) 0.0467(19) Uani 0.505(5) 1 d . U P B 1
H22A H 0.543656 0.629493 0.502942 0.056 Uiso 0.505(5) 1 calc R . P B 1
H22B H 0.536265 0.646748 0.248311 0.056 Uiso 0.505(5) 1 calc R . P B 1
C22A C 0.5255(6) 0.6479(2) 0.508(2) 0.054(2) Uani 0.495(5) 1 d . U P B 2
H22C H 0.530068 0.635794 0.659040 0.064 Uiso 0.495(5) 1 calc R . P B 2
H22D H 0.572924 0.645710 0.418537 0.064 Uiso 0.495(5) 1 calc R . P B 2
C23 C 0.5383(5) 0.6974(3) 0.481(2) 0.043(2) Uani 0.505(5) 1 d . U P B 1
H23A H 0.515066 0.717451 0.537852 0.051 Uiso 0.505(5) 1 calc R . P B 1
H23B H 0.547265 0.699755 0.307644 0.051 Uiso 0.505(5) 1 calc R . P B 1
C23A C 0.5661(7) 0.7034(2) 0.468(2) 0.050(2) Uani 0.495(5) 1 d . U P B 2
H23C H 0.547783 0.725563 0.486453 0.060 Uiso 0.495(5) 1 calc R . P B 2
H23D H 0.572749 0.699329 0.295852 0.060 Uiso 0.495(5) 1 calc R . P B 2
C24 C 0.6135(2) 0.69323(14) 0.6052(10) 0.0350(15) Uani 0.505(5) 1 d . U P B 1
C29 C 0.6758(3) 0.70914(15) 0.5170(10) 0.0372(17) Uani 0.505(5) 1 d G U P B 1
H29 H 0.671545 0.722082 0.378624 0.045 Uiso 0.505(5) 1 calc R . P B 1
C28 C 0.7443(2) 0.70612(14) 0.6313(11) 0.0372(15) Uani 0.505(5) 1 d G U P B 1
H28 H 0.786903 0.716998 0.570990 0.045 Uiso 0.505(5) 1 calc R . P B 1
C27 C 0.7505(2) 0.68719(13) 0.8337(10) 0.0375(15) Uani 0.505(5) 1 d G U P B 1
C26 C 0.6882(3) 0.67127(13) 0.9219(8) 0.0402(15) Uani 0.505(5) 1 d G U P B 1
H26 H 0.692451 0.658333 1.060241 0.048 Uiso 0.505(5) 1 calc R . P B 1
C25 C 0.6197(2) 0.67429(13) 0.8076(9) 0.0432(16) Uani 0.505(5) 1 d G U P B 1
H25 H 0.577092 0.663417 0.867878 0.052 Uiso 0.505(5) 1 calc R . P B 1
C24A C 0.6416(4) 0.70074(16) 0.5886(10) 0.052(2) Uani 0.495(5) 1 d . U P B 2
C29A C 0.7053(4) 0.71207(18) 0.4751(9) 0.052(2) Uani 0.495(5) 1 d G U P B 2
H29A H 0.702074 0.720300 0.317761 0.062 Uiso 0.495(5) 1 calc R . P B 2
C28A C 0.7738(4) 0.71136(18) 0.5918(12) 0.055(2) Uani 0.495(5) 1 d G U P B 2
H28A H 0.817335 0.719103 0.514193 0.066 Uiso 0.495(5) 1 calc R . P B 2
C27A C 0.7785(4) 0.69932(17) 0.8220(11) 0.063(2) Uani 0.495(5) 1 d G U P B 2
C26A C 0.7148(5) 0.68799(17) 0.9355(9) 0.067(2) Uani 0.495(5) 1 d G U P B 2
H26A H 0.718007 0.679765 1.092776 0.081 Uiso 0.495(5) 1 calc R . P B 2
C25A C 0.6463(4) 0.68870(16) 0.8188(11) 0.063(2) Uani 0.495(5) 1 d G U P B 2
H25A H 0.602745 0.680961 0.896347 0.076 Uiso 0.495(5) 1 calc R . P B 2
C30 C 0.8256(4) 0.6859(2) 0.9647(14) 0.0399(15) Uani 0.505(5) 1 d . U P B 1
H30A H 0.829437 0.704509 1.072569 0.048 Uiso 0.505(5) 1 calc R . P B 1
H30B H 0.827284 0.666276 1.063598 0.048 Uiso 0.505(5) 1 calc R . P B 1
C30A C 0.8528(7) 0.7009(3) 0.9571(19) 0.075(2) Uani 0.495(5) 1 d . U P B 2
H30C H 0.858917 0.722514 1.025986 0.090 Uiso 0.495(5) 1 calc R . P B 2
H30D H 0.851700 0.685344 1.090039 0.090 Uiso 0.495(5) 1 calc R . P B 2
C31 C 0.9601(5) 0.6941(2) 0.920(2) 0.0404(18) Uani 0.505(5) 1 d . U P B 1
H31 H 0.963204 0.682939 1.076801 0.049 Uiso 0.505(5) 1 calc R . P B 1
C31A C 0.9897(8) 0.6973(2) 0.918(2) 0.061(2) Uani 0.495(5) 1 d . U P B 2
H31A H 0.986951 0.686056 1.074477 0.073 Uiso 0.495(5) 1 calc R . P B 2
C32 C 1.0153(5) 0.6791(3) 0.750(2) 0.039(2) Uani 0.505(5) 1 d . U P B 1
H32 H 1.014167 0.691001 0.595275 0.047 Uiso 0.505(5) 1 calc R . P B 1
C32A C 1.0408(8) 0.6785(3) 0.762(3) 0.057(2) Uani 0.495(5) 1 d . U P B 2
H32A H 1.047956 0.690703 0.610726 0.068 Uiso 0.495(5) 1 calc R . P B 2
C33 C 1.0941(6) 0.6804(3) 0.852(3) 0.047(2) Uani 0.505(5) 1 d . U P B 1
H33A H 1.130011 0.670744 0.738706 0.057 Uiso 0.505(5) 1 calc R . P B 1
H33B H 1.096381 0.668151 1.003079 0.057 Uiso 0.505(5) 1 calc R . P B 1
C33A C 1.1153(8) 0.6733(3) 0.869(3) 0.062(3) Uani 0.495(5) 1 d . U P B 2
H33C H 1.147413 0.660656 0.760755 0.074 Uiso 0.495(5) 1 calc R . P B 2
H33D H 1.110765 0.661704 1.022252 0.074 Uiso 0.495(5) 1 calc R . P B 2
C34 C 1.1142(5) 0.7153(2) 0.897(2) 0.054(2) Uani 0.505(5) 1 d . U P B 1
H34A H 1.163922 0.716389 0.973664 0.064 Uiso 0.505(5) 1 calc R . P B 1
H34B H 1.117475 0.726614 0.742513 0.064 Uiso 0.505(5) 1 calc R . P B 1
C34A C 1.1483(9) 0.7067(3) 0.909(2) 0.079(3) Uani 0.495(5) 1 d . U P B 2
H34C H 1.197567 0.704534 0.987537 0.094 Uiso 0.495(5) 1 calc R . P B 2
H34D H 1.156556 0.716991 0.752187 0.094 Uiso 0.495(5) 1 calc R . P B 2
C35 C 1.0576(6) 0.7323(2) 1.054(2) 0.050(2) Uani 0.505(5) 1 d . U P B 1
H35A H 1.071139 0.755224 1.065963 0.060 Uiso 0.505(5) 1 calc R . P B 1
H35B H 1.059566 0.723091 1.216370 0.060 Uiso 0.505(5) 1 calc R . P B 1
C35A C 1.0998(10) 0.7278(3) 1.057(3) 0.083(3) Uani 0.495(5) 1 d . U P B 2
H35C H 1.097688 0.719089 1.220306 0.100 Uiso 0.495(5) 1 calc R . P B 2
H35D H 1.122903 0.749286 1.065441 0.100 Uiso 0.495(5) 1 calc R . P B 2
C36 C 0.9764(5) 0.72937(18) 0.9557(16) 0.0426(17) Uani 0.505(5) 1 d . U P B 1
H36A H 0.940381 0.738704 1.070115 0.051 Uiso 0.505(5) 1 calc R . P B 1
H36B H 0.971846 0.740967 0.802733 0.051 Uiso 0.505(5) 1 calc R . P B 1
C36A C 1.0222(11) 0.7312(2) 0.964(3) 0.080(3) Uani 0.495(5) 1 d . U P B 2
H36C H 1.022399 0.743696 0.814900 0.096 Uiso 0.495(5) 1 calc R . P B 2
H36D H 0.990874 0.742568 1.082311 0.096 Uiso 0.495(5) 1 calc R . P B 2
C37 C 0.9012(7) 0.6553(3) 0.672(2) 0.042(2) Uani 0.505(5) 1 d . U P B 1
H37A H 0.890908 0.658122 0.500426 0.050 Uiso 0.505(5) 1 calc R . P B 1
H37B H 0.868498 0.638184 0.735089 0.050 Uiso 0.505(5) 1 calc R . P B 1
C37A C 0.9162(9) 0.6606(3) 0.721(3) 0.057(3) Uani 0.495(5) 1 d . U P B 2
H37C H 0.887690 0.647003 0.832960 0.069 Uiso 0.495(5) 1 calc R . P B 2
H37D H 0.892447 0.659109 0.561739 0.069 Uiso 0.495(5) 1 calc R . P B 2
C38 C 1.0129(2) 0.63201(9) 0.4983(7) 0.0497(9) Uani 1 1 d . U . . .
H38A H 1.067740 0.629451 0.511475 0.060 Uiso 0.505(5) 1 calc R . P B 1
H38B H 1.002208 0.645621 0.358127 0.060 Uiso 0.505(5) 1 calc R . P B 1
H38C H 1.067726 0.628867 0.500713 0.060 Uiso 0.495(5) 1 calc R . P B 2
H38D H 1.001053 0.645116 0.356414 0.060 Uiso 0.495(5) 1 calc R . P B 2
C39 C 0.9768(2) 0.59997(8) 0.4676(6) 0.0437(8) Uani 1 1 d . . . . .
C40 C 0.9408(2) 0.59155(9) 0.2593(7) 0.0493(9) Uani 1 1 d . . . . .
H40 H 0.937703 0.606645 0.133270 0.059 Uiso 1 1 calc R . . . .
C41 C 0.9090(2) 0.56166(9) 0.2300(8) 0.0525(10) Uani 1 1 d . . . . .
H41 H 0.884783 0.556559 0.084380 0.063 Uiso 1 1 calc R . . . .
C42 C 0.9121(2) 0.53898(8) 0.4107(7) 0.0472(9) Uani 1 1 d . . . . .
C43 C 0.9478(3) 0.54738(9) 0.6173(8) 0.0602(11) Uani 1 1 d . . . . .
H43 H 0.950769 0.532267 0.743179 0.072 Uiso 1 1 calc R . . . .
C44 C 0.9797(3) 0.57727(9) 0.6477(7) 0.0564(11) Uani 1 1 d . . . . .
H44 H 1.003937 0.582291 0.793525 0.068 Uiso 1 1 calc R . . . .
C45 C 0.8798(3) 0.50575(9) 0.3882(8) 0.0564(10) Uani 1 1 d . . . . .
H45A H 0.921603 0.490234 0.384015 0.068 Uiso 1 1 calc R . . . .
H45B H 0.849912 0.501150 0.532418 0.068 Uiso 1 1 calc R . . . .


_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
Cl1 C46 1.828(16) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.430(16) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.581(19) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.37(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9803 . ?
C49 H49C 0.9797 . ?
N1 C1 1.458(5) . ?
N1 C7 1.467(5) . ?
N1 C45 1.453(6) . ?
N2 C2 1.466(5) . ?
N2 C7 1.448(6) . ?
N2 C8 1.447(9) . ?
N2 C8A 1.500(9) . ?
N3 C15 1.431(11) . ?
N3 C16 1.482(12) . ?
N3 C22 1.485(11) . ?
N3A C15A 1.431(12) . ?
N3A C16A 1.443(13) . ?
N3A C22A 1.498(14) . ?
N4 C17 1.462(10) . ?
N4 C22 1.470(11) . ?
N4 C23 1.438(11) . ?
N4A C17A 1.473(15) . ?
N4A C22A 1.477(11) . ?
N4A C23A 1.442(13) . ?
N5 C30 1.445(10) . ?
N5 C31 1.474(11) . ?
N5 C37 1.494(11) . ?
N5A C30A 1.469(15) . ?
N5A C31A 1.459(15) . ?
N5A C37A 1.465(13) . ?
N6 C32 1.462(17) . ?
N6 C37 1.532(19) . ?
N6 C38 1.47(3) . ?
N6A C32A 1.498(19) . ?
N6A C37A 1.43(2) . ?
N6A C38 1.45(3) . ?
C1 H1 1.0000 . ?
C1 C2 1.505(6) . ?
C1 C6 1.512(5) . ?
C2 H2 1.0000 . ?
C2 C3 1.504(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.543(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.526(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.520(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.551(9) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A C9A 1.499(9) . ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C10 H10 0.9500 . ?
C10 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C12 C15 1.532(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
C9A C14A 1.3900 . ?
C9A C10A 1.3900 . ?
C14A H14A 0.9500 . ?
C14A C13A 1.3900 . ?
C13A H13A 0.9500 . ?
C13A C12A 1.3900 . ?
C12A C11A 1.3900 . ?
C12A C15A 1.522(12) . ?
C11A H11A 0.9500 . ?
C11A C10A 1.3900 . ?
C10A H10A 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C16 H16 1.0000 . ?
C16 C17 1.506(12) . ?
C16 C21 1.505(13) . ?
C16A H16A 1.0000 . ?
C16A C17A 1.524(13) . ?
C16A C21A 1.500(17) . ?
C17 H17 1.0000 . ?
C17 C18 1.537(13) . ?
C17A H17A 1.0000 . ?
C17A C18A 1.511(15) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.538(15) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C18A C19A 1.53(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.552(16) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C19A C20A 1.520(18) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.508(15) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C20A C21A 1.577(19) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.526(9) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C23A C24A 1.515(13) . ?
C24 C29 1.3900 . ?
C24 C25 1.3900 . ?
C29 H29 0.9500 . ?
C29 C28 1.3900 . ?
C28 H28 0.9500 . ?
C28 C27 1.3900 . ?
C27 C26 1.3900 . ?
C27 C30 1.533(8) . ?
C26 H26 0.9500 . ?
C26 C25 1.3900 . ?
C25 H25 0.9500 . ?
C24A C29A 1.3900 . ?
C24A C25A 1.3900 . ?
C29A H29A 0.9500 . ?
C29A C28A 1.3900 . ?
C28A H28A 0.9500 . ?
C28A C27A 1.3900 . ?
C27A C26A 1.3900 . ?
C27A C30A 1.533(13) . ?
C26A H26A 0.9500 . ?
C26A C25A 1.3900 . ?
C25A H25A 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C31 H31 1.0000 . ?
C31 C32 1.511(13) . ?
C31 C36 1.515(11) . ?
C31A H31A 1.0000 . ?
C31A C32A 1.490(17) . ?
C31A C36A 1.553(15) . ?
C32 H32 1.0000 . ?
C32 C33 1.526(12) . ?
C32A H32A 1.0000 . ?
C32A C33A 1.478(16) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.527(14) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C33A C34A 1.534(15) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.519(15) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C34A C35A 1.491(19) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.560(12) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C35A C36A 1.49(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 H38C 0.9900 . ?
C38 H38D 0.9900 . ?
C38 C39 1.497(5) . ?
C39 C40 1.382(5) . ?
C39 C44 1.389(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.383(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.390(5) . ?
C42 C43 1.371(6) . ?
C42 C45 1.510(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.385(6) . ?
C44 H44 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?

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
Cl1 C46 H46A 109.1 . . ?
Cl1 C46 H46B 109.1 . . ?
H46A C46 H46B 107.8 . . ?
C47 C46 Cl1 112.5(9) . . ?
C47 C46 H46A 109.1 . . ?
C47 C46 H46B 109.1 . . ?
C46 C47 H47A 108.6 . . ?
C46 C47 H47B 108.6 . . ?
C46 C47 C48 114.6(11) . . ?
H47A C47 H47B 107.6 . . ?
C48 C47 H47A 108.6 . . ?
C48 C47 H47B 108.6 . . ?
C47 C48 H48A 106.1 . . ?
C47 C48 H48B 106.1 . . ?
H48A C48 H48B 106.3 . . ?
C49 C48 C47 125.0(18) . . ?
C49 C48 H48A 106.1 . . ?
C49 C48 H48B 106.1 . . ?
C48 C49 H49A 109.4 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.4 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C1 N1 C7 103.8(3) . . ?
C45 N1 C1 112.2(3) . . ?
C45 N1 C7 113.1(4) . . ?
C2 N2 C8A 115.7(4) . . ?
C7 N2 C2 105.4(3) . . ?
C7 N2 C8A 99.2(5) . . ?
C8 N2 C2 110.3(5) . . ?
C8 N2 C7 126.7(5) . . ?
C15 N3 C16 113.7(8) . . ?
C15 N3 C22 114.7(8) . . ?
C16 N3 C22 105.1(7) . . ?
C15A N3A C16A 114.7(10) . . ?
C15A N3A C22A 112.9(8) . . ?
C16A N3A C22A 102.2(8) . . ?
C17 N4 C22 101.9(7) . . ?
C23 N4 C17 114.8(7) . . ?
C23 N4 C22 112.8(7) . . ?
C17A N4A C22A 105.2(9) . . ?
C23A N4A C17A 112.9(8) . . ?
C23A N4A C22A 113.6(8) . . ?
C30 N5 C31 113.8(7) . . ?
C30 N5 C37 115.2(7) . . ?
C31 N5 C37 106.8(7) . . ?
C31A N5A C30A 114.7(10) . . ?
C31A N5A C37A 104.1(9) . . ?
C37A N5A C30A 111.7(11) . . ?
C32 N6 C37 101.0(13) . . ?
C32 N6 C38 111.7(16) . . ?
C38 N6 C37 108.3(17) . . ?
C37A N6A C32A 107.7(15) . . ?
C37A N6A C38 116(2) . . ?
C38 N6A C32A 115.4(17) . . ?
N1 C1 H1 108.8 . . ?
N1 C1 C2 101.5(3) . . ?
N1 C1 C6 117.6(3) . . ?
C2 C1 H1 108.8 . . ?
C2 C1 C6 111.0(4) . . ?
C6 C1 H1 108.8 . . ?
N2 C2 C1 101.0(3) . . ?
N2 C2 H2 108.6 . . ?
N2 C2 C3 118.0(4) . . ?
C1 C2 H2 108.6 . . ?
C3 C2 C1 111.5(4) . . ?
C3 C2 H2 108.6 . . ?
C2 C3 H3A 110.1 . . ?
C2 C3 H3B 110.1 . . ?
C2 C3 C4 108.0(4) . . ?
H3A C3 H3B 108.4 . . ?
C4 C3 H3A 110.1 . . ?
C4 C3 H3B 110.1 . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 C3 112.8(4) . . ?
C5 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 C4 112.0(4) . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C1 C6 C5 108.6(4) . . ?
C1 C6 H6A 110.0 . . ?
C1 C6 H6B 110.0 . . ?
C5 C6 H6A 110.0 . . ?
C5 C6 H6B 110.0 . . ?
H6A C6 H6B 108.3 . . ?
N1 C7 H7A 110.2 . . ?
N1 C7 H7B 110.2 . . ?
N2 C7 N1 107.5(3) . . ?
N2 C7 H7A 110.2 . . ?
N2 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
N2 C8 H8A 109.4 . . ?
N2 C8 H8B 109.4 . . ?
N2 C8 C9 111.1(6) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
N2 C8A H8AA 108.6 . . ?
N2 C8A H8AB 108.6 . . ?
H8AA C8A H8AB 107.5 . . ?
C9A C8A N2 114.8(6) . . ?
C9A C8A H8AA 108.6 . . ?
C9A C8A H8AB 108.6 . . ?
C10 C9 C8 119.3(4) . . ?
C10 C9 C14 120.0 . . ?
C14 C9 C8 120.7(5) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C15 119.3(5) . . ?
C13 C12 C11 120.0 . . ?
C13 C12 C15 120.7(5) . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14A C9A C8A 121.1(5) . . ?
C14A C9A C10A 120.0 . . ?
C10A C9A C8A 118.8(4) . . ?
C9A C14A H14A 120.0 . . ?
C13A C14A C9A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C14A C13A C12A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C13A C12A C15A 121.7(5) . . ?
C11A C12A C15A 118.3(5) . . ?
C12A C11A H11A 120.0 . . ?
C12A C11A C10A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
N3 C15 C12 112.4(7) . . ?
N3 C15 H15A 109.1 . . ?
N3 C15 H15B 109.1 . . ?
C12 C15 H15A 109.1 . . ?
C12 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
N3A C15A C12A 116.3(9) . . ?
N3A C15A H15C 108.2 . . ?
N3A C15A H15D 108.2 . . ?
C12A C15A H15C 108.2 . . ?
C12A C15A H15D 108.2 . . ?
H15C C15A H15D 107.4 . . ?
N3 C16 H16 108.3 . . ?
N3 C16 C17 102.5(7) . . ?
N3 C16 C21 116.7(9) . . ?
C17 C16 H16 108.3 . . ?
C21 C16 H16 108.3 . . ?
C21 C16 C17 112.5(8) . . ?
N3A C16A H16A 107.9 . . ?
N3A C16A C17A 101.4(9) . . ?
N3A C16A C21A 118.8(11) . . ?
C17A C16A H16A 107.9 . . ?
C21A C16A H16A 107.9 . . ?
C21A C16A C17A 112.4(9) . . ?
N4 C17 C16 101.9(7) . . ?
N4 C17 H17 107.7 . . ?
N4 C17 C18 118.8(8) . . ?
C16 C17 H17 107.7 . . ?
C16 C17 C18 112.5(8) . . ?
C18 C17 H17 107.7 . . ?
N4A C17A C16A 103.2(8) . . ?
N4A C17A H17A 108.4 . . ?
N4A C17A C18A 116.2(11) . . ?
C16A C17A H17A 108.4 . . ?
C18A C17A C16A 111.9(9) . . ?
C18A C17A H17A 108.4 . . ?
C17 C18 H18A 110.4 . . ?
C17 C18 H18B 110.4 . . ?
C17 C18 C19 106.7(9) . . ?
H18A C18 H18B 108.6 . . ?
C19 C18 H18A 110.4 . . ?
C19 C18 H18B 110.4 . . ?
C17A C18A H18C 110.1 . . ?
C17A C18A H18D 110.1 . . ?
C17A C18A C19A 108.1(12) . . ?
H18C C18A H18D 108.4 . . ?
C19A C18A H18C 110.1 . . ?
C19A C18A H18D 110.1 . . ?
C18 C19 H19A 109.2 . . ?
C18 C19 H19B 109.2 . . ?
C18 C19 C20 112.1(11) . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C18A C19A H19C 108.9 . . ?
C18A C19A H19D 108.9 . . ?
H19C C19A H19D 107.7 . . ?
C20A C19A C18A 113.6(11) . . ?
C20A C19A H19C 108.9 . . ?
C20A C19A H19D 108.9 . . ?
C19 C20 H20A 108.4 . . ?
C19 C20 H20B 108.4 . . ?
H20A C20 H20B 107.5 . . ?
C21 C20 C19 115.4(10) . . ?
C21 C20 H20A 108.4 . . ?
C21 C20 H20B 108.4 . . ?
C19A C20A H20C 109.1 . . ?
C19A C20A H20D 109.1 . . ?
C19A C20A C21A 112.7(12) . . ?
H20C C20A H20D 107.8 . . ?
C21A C20A H20C 109.1 . . ?
C21A C20A H20D 109.1 . . ?
C16 C21 C20 108.3(10) . . ?
C16 C21 H21A 110.0 . . ?
C16 C21 H21B 110.0 . . ?
C20 C21 H21A 110.0 . . ?
C20 C21 H21B 110.0 . . ?
H21A C21 H21B 108.4 . . ?
C16A C21A C20A 105.9(12) . . ?
C16A C21A H21C 110.6 . . ?
C16A C21A H21D 110.6 . . ?
C20A C21A H21C 110.6 . . ?
C20A C21A H21D 110.6 . . ?
H21C C21A H21D 108.7 . . ?
N3 C22 H22A 110.3 . . ?
N3 C22 H22B 110.3 . . ?
N4 C22 N3 107.2(8) . . ?
N4 C22 H22A 110.3 . . ?
N4 C22 H22B 110.3 . . ?
H22A C22 H22B 108.5 . . ?
N3A C22A H22C 110.4 . . ?
N3A C22A H22D 110.4 . . ?
N4A C22A N3A 106.8(8) . . ?
N4A C22A H22C 110.4 . . ?
N4A C22A H22D 110.4 . . ?
H22C C22A H22D 108.6 . . ?
N4 C23 H23A 108.6 . . ?
N4 C23 H23B 108.6 . . ?
N4 C23 C24 114.7(8) . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
N4A C23A H23C 108.4 . . ?
N4A C23A H23D 108.4 . . ?
N4A C23A C24A 115.3(8) . . ?
H23C C23A H23D 107.5 . . ?
C24A C23A H23C 108.4 . . ?
C24A C23A H23D 108.4 . . ?
C29 C24 C23 119.3(5) . . ?
C29 C24 C25 120.0 . . ?
C25 C24 C23 120.7(6) . . ?
C24 C29 H29 120.0 . . ?
C24 C29 C28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 C30 118.9(4) . . ?
C26 C27 C30 121.0(4) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C29A C24A C23A 120.2(5) . . ?
C29A C24A C25A 120.0 . . ?
C25A C24A C23A 119.7(6) . . ?
C24A C29A H29A 120.0 . . ?
C24A C29A C28A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C27A C28A C29A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C28A C27A C26A 120.0 . . ?
C28A C27A C30A 119.9(6) . . ?
C26A C27A C30A 120.0(6) . . ?
C27A C26A H26A 120.0 . . ?
C25A C26A C27A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
N5 C30 C27 112.7(6) . . ?
N5 C30 H30A 109.1 . . ?
N5 C30 H30B 109.1 . . ?
C27 C30 H30A 109.1 . . ?
C27 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
N5A C30A C27A 112.2(9) . . ?
N5A C30A H30C 109.2 . . ?
N5A C30A H30D 109.2 . . ?
C27A C30A H30C 109.2 . . ?
C27A C30A H30D 109.2 . . ?
H30C C30A H30D 107.9 . . ?
N5 C31 H31 109.1 . . ?
N5 C31 C32 101.0(8) . . ?
N5 C31 C36 116.9(8) . . ?
C32 C31 H31 109.1 . . ?
C32 C31 C36 111.3(8) . . ?
C36 C31 H31 109.1 . . ?
N5A C31A H31A 107.3 . . ?
N5A C31A C32A 103.7(10) . . ?
N5A C31A C36A 120.0(10) . . ?
C32A C31A H31A 107.3 . . ?
C32A C31A C36A 110.5(11) . . ?
C36A C31A H31A 107.3 . . ?
N6 C32 C31 102.3(11) . . ?
N6 C32 H32 109.2 . . ?
N6 C32 C33 116.2(12) . . ?
C31 C32 H32 109.2 . . ?
C31 C32 C33 110.6(9) . . ?
C33 C32 H32 109.2 . . ?
N6A C32A H32A 107.8 . . ?
C31A C32A N6A 100.3(13) . . ?
C31A C32A H32A 107.8 . . ?
C33A C32A N6A 119.2(14) . . ?
C33A C32A C31A 113.1(12) . . ?
C33A C32A H32A 107.8 . . ?
C32 C33 H33A 110.1 . . ?
C32 C33 H33B 110.1 . . ?
C32 C33 C34 108.2(8) . . ?
H33A C33 H33B 108.4 . . ?
C34 C33 H33A 110.1 . . ?
C34 C33 H33B 110.1 . . ?
C32A C33A H33C 110.6 . . ?
C32A C33A H33D 110.6 . . ?
C32A C33A C34A 105.8(10) . . ?
H33C C33A H33D 108.7 . . ?
C34A C33A H33C 110.6 . . ?
C34A C33A H33D 110.6 . . ?
C33 C34 H34A 109.0 . . ?
C33 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
C35 C34 C33 112.8(8) . . ?
C35 C34 H34A 109.0 . . ?
C35 C34 H34B 109.0 . . ?
C33A C34A H34C 108.9 . . ?
C33A C34A H34D 108.9 . . ?
H34C C34A H34D 107.7 . . ?
C35A C34A C33A 113.3(11) . . ?
C35A C34A H34C 108.9 . . ?
C35A C34A H34D 108.9 . . ?
C34 C35 H35A 109.2 . . ?
C34 C35 H35B 109.2 . . ?
C34 C35 C36 112.2(9) . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
C34A C35A H35C 108.8 . . ?
C34A C35A H35D 108.8 . . ?
H35C C35A H35D 107.7 . . ?
C36A C35A C34A 113.9(12) . . ?
C36A C35A H35C 108.8 . . ?
C36A C35A H35D 108.8 . . ?
C31 C36 C35 107.6(7) . . ?
C31 C36 H36A 110.2 . . ?
C31 C36 H36B 110.2 . . ?
C35 C36 H36A 110.2 . . ?
C35 C36 H36B 110.2 . . ?
H36A C36 H36B 108.5 . . ?
C31A C36A H36C 109.9 . . ?
C31A C36A H36D 109.9 . . ?
C35A C36A C31A 108.8(10) . . ?
C35A C36A H36C 109.9 . . ?
C35A C36A H36D 109.9 . . ?
H36C C36A H36D 108.3 . . ?
N5 C37 N6 104.9(10) . . ?
N5 C37 H37A 110.8 . . ?
N5 C37 H37B 110.8 . . ?
N6 C37 H37A 110.8 . . ?
N6 C37 H37B 110.8 . . ?
H37A C37 H37B 108.8 . . ?
N5A C37A H37C 110.3 . . ?
N5A C37A H37D 110.3 . . ?
N6A C37A N5A 107.0(12) . . ?
N6A C37A H37C 110.3 . . ?
N6A C37A H37D 110.3 . . ?
H37C C37A H37D 108.6 . . ?
N6 C38 H38A 109.8 . . ?
N6 C38 H38B 109.8 . . ?
N6 C38 C39 109.2(8) . . ?
N6A C38 H38C 108.1 . . ?
N6A C38 H38D 108.1 . . ?
N6A C38 C39 116.9(9) . . ?
H38A C38 H38B 108.3 . . ?
H38C C38 H38D 107.3 . . ?
C39 C38 H38A 109.8 . . ?
C39 C38 H38B 109.8 . . ?
C39 C38 H38C 108.1 . . ?
C39 C38 H38D 108.1 . . ?
C40 C39 C38 121.8(3) . . ?
C40 C39 C44 117.4(3) . . ?
C44 C39 C38 120.8(4) . . ?
C39 C40 H40 119.2 . . ?
C39 C40 C41 121.6(3) . . ?
C41 C40 H40 119.2 . . ?
C40 C41 H41 119.5 . . ?
C40 C41 C42 120.9(4) . . ?
C42 C41 H41 119.5 . . ?
C41 C42 C45 123.5(4) . . ?
C43 C42 C41 117.5(4) . . ?
C43 C42 C45 119.0(3) . . ?
C42 C43 H43 119.0 . . ?
C42 C43 C44 121.9(4) . . ?
C44 C43 H43 119.0 . . ?
C39 C44 H44 119.6 . . ?
C43 C44 C39 120.8(4) . . ?
C43 C44 H44 119.6 . . ?
N1 C45 C42 115.2(3) . . ?
N1 C45 H45A 108.5 . . ?
N1 C45 H45B 108.5 . . ?
C42 C45 H45A 108.5 . . ?
C42 C45 H45B 108.5 . . ?
H45A C45 H45B 107.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 C46 C47 C48 -176.8(8) . . . . ?
C46 C47 C48 C49 -179.3(15) . . . . ?
N1 C1 C2 N2 -45.3(4) . . . . ?
N1 C1 C2 C3 -171.6(4) . . . . ?
N1 C1 C6 C5 -175.0(4) . . . . ?
N2 C2 C3 C4 -174.0(4) . . . . ?
N2 C8 C9 C10 150.8(5) . . . . ?
N2 C8 C9 C14 -30.8(9) . . . . ?
N2 C8A C9A C14A 133.4(5) . . . . ?
N2 C8A C9A C10A -48.8(8) . . . . ?
N3 C16 C17 N4 -43.3(10) . . . . ?
N3 C16 C17 C18 -171.7(10) . . . . ?
N3 C16 C21 C20 -173.0(11) . . . . ?
N3A C16A C17A N4A -43.3(11) . . . . ?
N3A C16A C17A C18A -168.9(11) . . . . ?
N3A C16A C21A C20A -176.6(11) . . . . ?
N4 C17 C18 C19 -177.3(11) . . . . ?
N4 C23 C24 C29 155.9(7) . . . . ?
N4 C23 C24 C25 -25.4(11) . . . . ?
N4A C17A C18A C19A -174.2(10) . . . . ?
N4A C23A C24A C29A 159.5(6) . . . . ?
N4A C23A C24A C25A -24.3(10) . . . . ?
N5 C31 C32 N6 -47.4(14) . . . . ?
N5 C31 C32 C33 -171.7(8) . . . . ?
N5 C31 C36 C35 -174.0(8) . . . . ?
N5A C31A C32A N6A -40.5(16) . . . . ?
N5A C31A C32A C33A -168.6(9) . . . . ?
N5A C31A C36A C35A -173.6(11) . . . . ?
N6 C32 C33 C34 -174.9(15) . . . . ?
N6 C38 C39 C40 125.9(11) . . . . ?
N6 C38 C39 C44 -55.3(12) . . . . ?
N6A C32A C33A C34A -177.9(17) . . . . ?
N6A C38 C39 C40 127.8(13) . . . . ?
N6A C38 C39 C44 -53.4(14) . . . . ?
C1 N1 C7 N2 -18.0(5) . . . . ?
C1 N1 C45 C42 170.2(3) . . . . ?
C1 C2 C3 C4 -57.7(5) . . . . ?
C2 N2 C7 N1 -11.0(5) . . . . ?
C2 N2 C8 C9 172.9(6) . . . . ?
C2 N2 C8A C9A 170.8(5) . . . . ?
C2 C1 C6 C5 -58.8(5) . . . . ?
C2 C3 C4 C5 53.6(6) . . . . ?
C3 C4 C5 C6 -53.7(6) . . . . ?
C4 C5 C6 C1 54.6(5) . . . . ?
C6 C1 C2 N2 -171.1(3) . . . . ?
C6 C1 C2 C3 62.6(5) . . . . ?
C7 N1 C1 C2 38.8(5) . . . . ?
C7 N1 C1 C6 160.1(5) . . . . ?
C7 N1 C45 C42 -72.8(4) . . . . ?
C7 N2 C2 C1 34.4(4) . . . . ?
C7 N2 C2 C3 156.2(5) . . . . ?
C7 N2 C8 C9 -58.2(9) . . . . ?
C7 N2 C8A C9A -77.2(7) . . . . ?
C8 N2 C2 C1 174.1(5) . . . . ?
C8 N2 C2 C3 -64.1(7) . . . . ?
C8 N2 C7 N1 -141.8(6) . . . . ?
C8 C9 C10 C11 178.4(6) . . . . ?
C8 C9 C14 C13 -178.4(6) . . . . ?
C8A N2 C2 C1 142.8(5) . . . . ?
C8A N2 C2 C3 -95.4(6) . . . . ?
C8A N2 C7 N1 -130.9(5) . . . . ?
C8A C9A C14A C13A 177.7(6) . . . . ?
C8A C9A C10A C11A -177.8(6) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C9 C14 C13 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C10 C11 C12 C15 -178.9(6) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C11 C12 C15 N3 -41.6(9) . . . . ?
C12 C13 C14 C9 0.0 . . . . ?
C13 C12 C15 N3 139.5(6) . . . . ?
C14 C9 C10 C11 0.0 . . . . ?
C9A C14A C13A C12A 0.0 . . . . ?
C14A C9A C10A C11A 0.0 . . . . ?
C14A C13A C12A C11A 0.0 . . . . ?
C14A C13A C12A C15A -179.1(7) . . . . ?
C13A C12A C11A C10A 0.0 . . . . ?
C13A C12A C15A N3A -12.1(12) . . . . ?
C12A C11A C10A C9A 0.0 . . . . ?
C11A C12A C15A N3A 168.8(8) . . . . ?
C10A C9A C14A C13A 0.0 . . . . ?
C15 N3 C16 C17 150.6(9) . . . . ?
C15 N3 C16 C21 -86.1(12) . . . . ?
C15 N3 C22 N4 -122.6(9) . . . . ?
C15 C12 C13 C14 178.9(6) . . . . ?
C15A N3A C16A C17A 166.8(10) . . . . ?
C15A N3A C16A C21A -69.6(14) . . . . ?
C15A N3A C22A N4A -154.0(9) . . . . ?
C15A C12A C11A C10A 179.1(7) . . . . ?
C16 N3 C15 C12 167.6(7) . . . . ?
C16 N3 C22 N4 3.0(11) . . . . ?
C16 C17 C18 C19 -58.4(14) . . . . ?
C16A N3A C15A C12A 171.3(10) . . . . ?
C16A N3A C22A N4A -30.3(11) . . . . ?
C16A C17A C18A C19A -56.1(14) . . . . ?
C17 N4 C22 N3 -30.0(10) . . . . ?
C17 N4 C23 C24 174.9(8) . . . . ?
C17 C16 C21 C20 -54.9(14) . . . . ?
C17 C18 C19 C20 52.4(15) . . . . ?
C17A N4A C22A N3A 3.0(11) . . . . ?
C17A N4A C23A C24A 173.9(8) . . . . ?
C17A C16A C21A C20A -58.6(14) . . . . ?
C17A C18A C19A C20A 53.0(17) . . . . ?
C18 C19 C20 C21 -52.4(18) . . . . ?
C18A C19A C20A C21A -54(2) . . . . ?
C19 C20 C21 C16 50.9(17) . . . . ?
C19A C20A C21A C16A 54.6(17) . . . . ?
C21 C16 C17 N4 -169.4(10) . . . . ?
C21 C16 C17 C18 62.2(13) . . . . ?
C21A C16A C17A N4A -171.3(11) . . . . ?
C21A C16A C17A C18A 63.2(15) . . . . ?
C22 N3 C15 C12 -71.5(11) . . . . ?
C22 N3 C16 C17 24.3(11) . . . . ?
C22 N3 C16 C21 147.7(10) . . . . ?
C22 N4 C17 C16 44.8(10) . . . . ?
C22 N4 C17 C18 169.1(10) . . . . ?
C22 N4 C23 C24 -69.0(11) . . . . ?
C22A N3A C15A C12A -72.3(12) . . . . ?
C22A N3A C16A C17A 44.3(11) . . . . ?
C22A N3A C16A C21A 168.0(10) . . . . ?
C22A N4A C17A C16A 24.0(11) . . . . ?
C22A N4A C17A C18A 146.8(9) . . . . ?
C22A N4A C23A C24A -66.5(12) . . . . ?
C23 N4 C17 C16 167.1(9) . . . . ?
C23 N4 C17 C18 -68.7(13) . . . . ?
C23 N4 C22 N3 -153.6(8) . . . . ?
C23 C24 C29 C28 178.7(7) . . . . ?
C23 C24 C25 C26 -178.7(7) . . . . ?
C23A N4A C17A C16A 148.4(9) . . . . ?
C23A N4A C17A C18A -88.8(11) . . . . ?
C23A N4A C22A N3A -121.0(10) . . . . ?
C23A C24A C29A C28A 176.2(7) . . . . ?
C23A C24A C25A C26A -176.2(6) . . . . ?
C24 C29 C28 C27 0.0 . . . . ?
C29 C24 C25 C26 0.0 . . . . ?
C29 C28 C27 C26 0.0 . . . . ?
C29 C28 C27 C30 -176.4(6) . . . . ?
C28 C27 C26 C25 0.0 . . . . ?
C28 C27 C30 N5 -38.2(8) . . . . ?
C27 C26 C25 C24 0.0 . . . . ?
C26 C27 C30 N5 145.4(5) . . . . ?
C25 C24 C29 C28 0.0 . . . . ?
C24A C29A C28A C27A 0.0 . . . . ?
C29A C24A C25A C26A 0.0 . . . . ?
C29A C28A C27A C26A 0.0 . . . . ?
C29A C28A C27A C30A -175.4(7) . . . . ?
C28A C27A C26A C25A 0.0 . . . . ?
C28A C27A C30A N5A -39.9(10) . . . . ?
C27A C26A C25A C24A 0.0 . . . . ?
C26A C27A C30A N5A 144.7(7) . . . . ?
C25A C24A C29A C28A 0.0 . . . . ?
C30 N5 C31 C32 157.2(8) . . . . ?
C30 N5 C31 C36 -81.9(10) . . . . ?
C30 N5 C37 N6 -128.8(13) . . . . ?
C30 C27 C26 C25 176.3(6) . . . . ?
C30A N5A C31A C32A 160.8(9) . . . . ?
C30A N5A C31A C36A -75.3(13) . . . . ?
C30A N5A C37A N6A -144.7(17) . . . . ?
C30A C27A C26A C25A 175.4(7) . . . . ?
C31 N5 C30 C27 162.9(7) . . . . ?
C31 N5 C37 N6 -1.4(14) . . . . ?
C31 C32 C33 C34 -58.9(11) . . . . ?
C31A N5A C30A C27A 175.6(8) . . . . ?
C31A N5A C37A N6A -20.5(18) . . . . ?
C31A C32A C33A C34A -60.4(13) . . . . ?
C32 N6 C37 N5 -27.7(18) . . . . ?
C32 N6 C38 C39 -178.3(12) . . . . ?
C32 C31 C36 C35 -58.7(11) . . . . ?
C32 C33 C34 C35 55.0(12) . . . . ?
C32A N6A C37A N5A -5(2) . . . . ?
C32A N6A C38 C39 167.2(14) . . . . ?
C32A C31A C36A C35A -53.1(14) . . . . ?
C32A C33A C34A C35A 56.0(14) . . . . ?
C33 C34 C35 C36 -54.2(11) . . . . ?
C33A C34A C35A C36A -54.7(14) . . . . ?
C34 C35 C36 C31 54.0(10) . . . . ?
C34A C35A C36A C31A 50.8(14) . . . . ?
C36 C31 C32 N6 -172.2(13) . . . . ?
C36 C31 C32 C33 63.5(11) . . . . ?
C36A C31A C32A N6A -170.3(15) . . . . ?
C36A C31A C32A C33A 61.5(13) . . . . ?
C37 N5 C30 C27 -73.3(9) . . . . ?
C37 N5 C31 C32 29.0(10) . . . . ?
C37 N5 C31 C36 149.9(9) . . . . ?
C37 N6 C32 C31 46.1(17) . . . . ?
C37 N6 C32 C33 166.6(13) . . . . ?
C37 N6 C38 C39 -67.9(15) . . . . ?
C37A N5A C30A C27A -66.3(12) . . . . ?
C37A N5A C31A C32A 38.5(12) . . . . ?
C37A N5A C31A C36A 162.4(12) . . . . ?
C37A N6A C32A C31A 28(2) . . . . ?
C37A N6A C32A C33A 152.1(17) . . . . ?
C37A N6A C38 C39 -65(2) . . . . ?
C38 N6 C32 C31 161.0(14) . . . . ?
C38 N6 C32 C33 -78(2) . . . . ?
C38 N6 C37 N5 -145.2(12) . . . . ?
C38 N6A C32A C31A 159.6(18) . . . . ?
C38 N6A C32A C33A -76(2) . . . . ?
C38 N6A C37A N5A -136.4(15) . . . . ?
C38 C39 C40 C41 178.5(4) . . . . ?
C38 C39 C44 C43 -178.6(4) . . . . ?
C39 C40 C41 C42 0.3(6) . . . . ?
C40 C39 C44 C43 0.3(6) . . . . ?
C40 C41 C42 C43 -0.2(6) . . . . ?
C40 C41 C42 C45 -178.8(4) . . . . ?
C41 C42 C43 C44 0.2(6) . . . . ?
C41 C42 C45 N1 -10.7(6) . . . . ?
C42 C43 C44 C39 -0.2(7) . . . . ?
C43 C42 C45 N1 170.8(4) . . . . ?
C44 C39 C40 C41 -0.3(6) . . . . ?
C45 N1 C1 C2 161.3(3) . . . . ?
C45 N1 C1 C6 -77.5(5) . . . . ?
C45 N1 C7 N2 -139.8(4) . . . . ?
C45 C42 C43 C44 178.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_pta_2cb_0m
_database_code_depnum_ccdc_archive 'CCDC 2056802'
loop_
_audit_author_name
_audit_author_address
'Bin Hua'
;Zhejiang University
China
;
_audit_update_record             
;
2021-01-18 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_audit_creation_date             2020-10-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C4 H9 Cl1), C45 H60 N6'
_chemical_formula_sum            'C49 H69 Cl N6'
_chemical_formula_weight         777.55
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.9057(15)
_cell_length_b                   14.2504(17)
_cell_length_c                   16.844(2)
_cell_angle_alpha                107.383(7)
_cell_angle_beta                 104.681(8)
_cell_angle_gamma                104.350(7)
_cell_volume                     2263.4(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9825
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      26.367
_cell_measurement_theta_min      2.579
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0702 before and 0.0481 after correction. The Ratio of minimum to maximum transmission is 0.9632. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            82923
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.061
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.975
_reflns_Friedel_fraction_full    0.974
_reflns_Friedel_fraction_max     0.970
_reflns_number_gt                17213
_reflns_number_total             18192
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 8024 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.100(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1157
_refine_ls_number_reflns         18192
_refine_ls_number_restraints     618
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0914P)²+0.7378P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1423
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl2-C97
 1.79 with sigma of 0.02
 C93-C97 = C97-C95
 1.54 with sigma of 0.02
 C97-C95 = C95-C94
 1.54 with sigma of 0.02
 C103-C104 = C104-C105
 1.54 with sigma of 0.02
 C104-C105 = C105-C106
 1.54 with sigma of 0.02
 Cl4-C105
 1.79 with sigma of 0.02
 C105-C104 = C104-C103
 1.54 with sigma of 0.02
 C91-C96 = C96-C98
 1.54 with sigma of 0.02
 C96-C98 = C98-C92
 1.54 with sigma of 0.02
 Cl1-C96
 1.79 with sigma of 0.02
 C101-C100 = C100-C99
 1.54 with sigma of 0.02
 C99-C100 = C100-C101
 1.54 with sigma of 0.02
 C1-C101 = C101-C100
 1.54 with sigma of 0.02
 C92-C101 = C101-C100
 1.54 with sigma of 0.02
 C101-C100 = C100-C91
 1.54 with sigma of 0.02
 Cl3B-C101
 1.79 with sigma of 0.02
 C1B-C2AA = C2AA-C1AA
 1.54 with sigma of 0.02
 C2AA-C1AA = C1AA-C0AA
 1.54 with sigma of 0.02
 Cl3A-C2AA
 1.79 with sigma of 0.02
 Cl2-C93
 2.723 with sigma of 0.04
 Cl2-C95
 2.723 with sigma of 0.04
 C93-C95
 2.515 with sigma of 0.04
 C97-C94
 2.515 with sigma of 0.04
 C103-C105
 2.515 with sigma of 0.04
 C105-C103
 2.515 with sigma of 0.04
 Cl4-C106
 2.723 with sigma of 0.04
 C104-C106
 2.515 with sigma of 0.04
 Cl4-C104
 2.723 with sigma of 0.001
 C101-C99
 2.515 with sigma of 0.04
 C91-C98
 2.515 with sigma of 0.04
 C96-C92
 2.515 with sigma of 0.04
 Cl1-C91
 2.723 with sigma of 0.04
 Cl1-C98
 2.723 with sigma of 0.04
 C99-C101
 2.515 with sigma of 0.04
 C1-C100
 2.515 with sigma of 0.04
 Cl3B-C1
 2.723 with sigma of 0.001
 C92-C100
 2.515 with sigma of 0.04
 C101-C91
 2.515 with sigma of 0.04
 Cl3B-C100
 2.723 with sigma of 0.04
 Cl3B-C92
 2.723 with sigma of 0.04
 C1B-C1AA
 2.515 with sigma of 0.04
 C2AA-C0AA
 2.515 with sigma of 0.04
 Cl3A-C1B
 2.723 with sigma of 0.04
 Cl3A-C1AA
 2.723 with sigma of 0.04
 Cl2-C94 \\sim Cl4-C103
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl2 \\sim C93 \\sim C94 \\sim C95 \\sim C97 \\sim Cl4 \\sim C103 \\sim C104
\\sim C105 \\sim C106: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Cl1 \\sim C91 \\sim C92 \\sim C96 \\sim C98 \\sim Cl3B \\sim C99 \\sim C100
\\sim C101 \\sim C1: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02
C96 \\sim Cl1 \\sim C98 \\sim C99 \\sim C1 \\sim C101 \\sim C91 \\sim C100
\\sim C92 \\sim Cl3B \\sim C2AA \\sim Cl3A \\sim C1AA \\sim C1B \\sim C0AA:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl3A) \\sim Ueq, Uanis(C2AA) \\sim Ueq, Uanis(Cl1) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C98) \\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C0AA)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 Cl2, C93, C94, C95, C97
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Cl4, C103, C104, C105, C106
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Cl1, C91, C92, C96, C98
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Cl3B, C99, C100, C101, C1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C101, C91, C100, C92, Cl3B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C96, Cl1, C98, C99, C1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C2AA, Cl3A, C1AA, C1B, C0AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 1*[Sof(Cl1)+Sof(C96)+Sof(H96)+Sof(C98)+Sof(H98A)+Sof(H98B)+Sof(C99)+Sof(H99A)+
 Sof(H99B)+Sof(H99C)+Sof(C1)+Sof(H1A)+Sof(H1B)+Sof(H1C)]+1*[Sof(C91)+Sof(H91A)+
 Sof(H91B)+Sof(H91C)+Sof(C92)+Sof(H92A)+Sof(H92B)+Sof(H92C)+Sof(Cl2)+Sof(C93)+
 Sof(H93A)+Sof(H93B)+Sof(H93C)+Sof(C94)+Sof(H94A)+Sof(H94B)+Sof(H94C)+Sof(C95)+
 Sof(H95A)+Sof(H95B)+Sof(C97)+Sof(H97)+Sof(Cl3B)+Sof(C100)+Sof(H10A)+Sof(H10B)+
 Sof(C101)+Sof(H101)+Sof(Cl4)+Sof(C103)+Sof(H10C)+Sof(H10D)+Sof(H10E)+Sof(C104)+
 Sof(H10F)+Sof(H10G)+Sof(C105)+Sof(H105)+Sof(C106)+Sof(H10H)+Sof(H10I)+
 Sof(H10J)]+1*[Sof(C2AA)+Sof(H2AA)+Sof(C0AA)+Sof(H0AA)+Sof(H0AB)+Sof(H0AC)+
 Sof(C1AA)+Sof(H1AA)+Sof(H1AB)+Sof(C1B)+Sof(H1BA)+Sof(H1BB)+Sof(H1BC)+
 Sof(Cl3A)]=1 with esd of 0.0001
 Sof(Cl1)=Sof(C96)=Sof(H96)=Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(C99)=Sof(H99A)=
 Sof(H99B)=Sof(H99C)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=FVAR(1)
 Sof(Cl4)=Sof(C103)=Sof(H10C)=Sof(H10D)=Sof(H10E)=Sof(C104)=Sof(H10F)=
 Sof(H10G)=Sof(C105)=Sof(H105)=Sof(C106)=Sof(H10H)=Sof(H10I)=Sof(H10J)=1-FVAR(2)
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(H92C)=
 Sof(Cl2)=Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=Sof(C94)=Sof(H94A)=Sof(H94B)=
 Sof(H94C)=Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(C97)=Sof(H97)=Sof(Cl3B)=Sof(C100)=
 Sof(H10A)=Sof(H10B)=Sof(C101)=Sof(H101)=FVAR(2)
 Sof(C2AA)=Sof(H2AA)=Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=Sof(C1AA)=
 Sof(H1AA)=Sof(H1AB)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=Sof(Cl3A)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C96(H96), C97(H97), C101(H101), C105(H105), C16(H16), C21(H21), C37(H37),
 C49(H49), C51(H51), C53(H53), C25(H25), C36(H36), C45(H45), C52(H52), C58(H58),
  C71(H71), C2AA(H2AA)
6.b Secondary CH2 refined with riding coordinates:
 C98(H98A,H98B), C95(H95A,H95B), C100(H10A,H10B), C104(H10F,H10G), C18(H18A,
 H18B), C22(H22A,H22B), C27(H27A,H27B), C30(H30A,H30B), C32(H32A,H32B),
 C35(H35A,H35B), C39(H39A,H39B), C48(H48A,H48B), C50(H50A,H50B), C57(H57A,H57B),
  C59(H59A,H59B), C60(H60A,H60B), C63(H63A,H63B), C64(H64A,H64B), C72(H72A,
 H72B), C75(H75A,H75B), C81(H81A,H81B), C82(H82A,H82B), C85(H85A,H85B),
 C86(H86A,H86B), C88(H88A,H88B), C6(H6A,H6B), C8(H8A,H8B), C12(H12A,H12B),
 C23(H23A,H23B), C40(H40A,H40B), C44(H44A,H44B), C55(H55A,H55B), C61(H61A,H61B),
  C62(H62A,H62B), C65(H65A,H65B), C66(H66A,H66B), C68(H68A,H68B), C69(H69A,
 H69B), C73(H73A,H73B), C77(H77A,H77B), C78(H78A,H78B), C79(H79A,H79B),
 C83(H83A,H83B), C87(H87A,H87B), C89(H89A,H89B), C90(H90A,H90B), C1AA(H1AA,H1AB)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C10(H10), C15(H15), C17(H17), C28(H28), C29(H29), C38(H38),
 C41(H41), C42(H42), C54(H54), C56(H56), C4(H4), C14(H14), C19(H19), C33(H33),
 C34(H34), C43(H43), C67(H67), C70(H70), C74(H74), C76(H76), C80(H80), C84(H84)
6.d Idealised Me refined as rotating group:
 C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C), C94(H94A,H94B,
 H94C), C99(H99A,H99B,H99C), C1(H1A,H1B,H1C), C103(H10C,H10D,H10E), C106(H10H,
 H10I,H10J), C0AA(H0AA,H0AB,H0AC), C1B(H1BA,H1BB,H1BC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.3566(13) -0.3961(10) 0.2709(9) 0.106(3) Uani 0.219(3) 1 d D U P A 1
C91 C 0.1932(12) -0.3825(8) 0.1525(8) 0.057(3) Uani 0.608(3) 1 d D U P B 2
H91A H 0.104279 -0.392973 0.112034 0.086 Uiso 0.608(3) 1 calc GR . P B 2
H91B H 0.189789 -0.445824 0.165009 0.086 Uiso 0.608(3) 1 calc GR . P B 2
H91C H 0.260922 -0.368644 0.124741 0.086 Uiso 0.608(3) 1 calc GR . P B 2
C92 C 0.394(2) -0.1657(14) 0.3869(11) 0.052(4) Uani 0.608(3) 1 d D U P B 2
H92A H 0.485132 -0.151418 0.426975 0.078 Uiso 0.608(3) 1 calc GR . P B 2
H92B H 0.334625 -0.156936 0.421267 0.078 Uiso 0.608(3) 1 calc GR . P B 2
H92C H 0.398459 -0.116555 0.356632 0.078 Uiso 0.608(3) 1 calc GR . P B 2
C96 C 0.2750(15) -0.3219(9) 0.2615(10) 0.022(2) Uani 0.219(3) 1 d D U P A 1
H96 H 0.202525 -0.339558 0.286559 0.026 Uiso 0.219(3) 1 calc R . P A 1
C98 C 0.3290(11) -0.2021(8) 0.2929(7) 0.0134(17) Uani 0.219(3) 1 d D U P A 1
H98A H 0.256676 -0.178126 0.266824 0.016 Uiso 0.219(3) 1 calc R . P A 1
H98B H 0.405137 -0.180036 0.272820 0.016 Uiso 0.219(3) 1 calc R . P A 1
Cl2 Cl 0.5353(3) 0.3900(3) 0.8462(2) 0.1060(11) Uani 0.608(3) 1 d D U P B 1
C93 C 0.7572(6) 0.5088(4) 0.9840(4) 0.0361(12) Uani 0.608(3) 1 d D U P B 1
H93A H 0.714085 0.559491 0.975393 0.054 Uiso 0.608(3) 1 calc GR . P B 1
H93B H 0.855815 0.543018 1.006422 0.054 Uiso 0.608(3) 1 calc GR . P B 1
H93C H 0.730424 0.483032 1.027073 0.054 Uiso 0.608(3) 1 calc GR . P B 1
C94 C 0.7041(10) 0.2238(7) 0.8250(6) 0.059(2) Uani 0.608(3) 1 d D U P B 1
H94A H 0.775301 0.238889 0.800110 0.089 Uiso 0.608(3) 1 calc GR . P B 1
H94B H 0.616037 0.207552 0.780401 0.089 Uiso 0.608(3) 1 calc GR . P B 1
H94C H 0.703935 0.163607 0.841749 0.089 Uiso 0.608(3) 1 calc GR . P B 1
C95 C 0.7298(9) 0.3161(7) 0.9041(5) 0.0673(19) Uani 0.608(3) 1 d D U P B 1
H95A H 0.824260 0.337353 0.944227 0.081 Uiso 0.608(3) 1 calc R . P B 1
H95B H 0.670057 0.294136 0.935756 0.081 Uiso 0.608(3) 1 calc R . P B 1
C97 C 0.7098(12) 0.4109(8) 0.8898(6) 0.069(2) Uani 0.608(3) 1 d D U P B 1
H97 H 0.757699 0.430339 0.850474 0.083 Uiso 0.608(3) 1 calc R . P B 1
Cl3B Cl 0.4273(4) -0.3542(3) 0.29758(18) 0.0818(10) Uani 0.608(3) 1 d D U P B 2
C99 C 0.181(3) -0.3615(19) 0.1316(13) 0.024(3) Uani 0.219(3) 1 d D U P A 1
H99A H 0.247206 -0.339928 0.104922 0.037 Uiso 0.219(3) 1 calc GR . P A 1
H99B H 0.114520 -0.326362 0.123491 0.037 Uiso 0.219(3) 1 calc GR . P A 1
H99C H 0.133996 -0.437776 0.102659 0.037 Uiso 0.219(3) 1 calc GR . P A 1
C100 C 0.2302(8) -0.2929(7) 0.2358(5) 0.0609(18) Uani 0.608(3) 1 d D U P B 2
H10A H 0.147256 -0.295678 0.250358 0.073 Uiso 0.608(3) 1 calc R . P B 2
H10B H 0.258715 -0.228143 0.224436 0.073 Uiso 0.608(3) 1 calc R . P B 2
C101 C 0.3365(12) -0.2820(9) 0.3155(7) 0.094(3) Uani 0.608(3) 1 d D U P B 2
H101 H 0.280554 -0.318879 0.343227 0.112 Uiso 0.608(3) 1 calc R . P B 2
C1 C 0.379(5) -0.151(3) 0.398(2) 0.036(6) Uani 0.219(3) 1 d D U P A 1
H1A H 0.303657 -0.174911 0.417234 0.054 Uiso 0.219(3) 1 calc GR . P A 1
H1B H 0.409386 -0.074374 0.417325 0.054 Uiso 0.219(3) 1 calc GR . P A 1
H1C H 0.453430 -0.171937 0.423082 0.054 Uiso 0.219(3) 1 calc GR . P A 1
Cl4 Cl 0.8079(11) 0.4097(9) 0.9843(7) 0.215(5) Uani 0.392(3) 1 d D U P B 2
C103 C 0.647(3) 0.2078(17) 0.8042(16) 0.117(7) Uani 0.392(3) 1 d D U P B 2
H10C H 0.706976 0.234268 0.775008 0.175 Uiso 0.392(3) 1 calc GR . P B 2
H10D H 0.576396 0.141244 0.761739 0.175 Uiso 0.392(3) 1 calc GR . P B 2
H10E H 0.700083 0.196665 0.854804 0.175 Uiso 0.392(3) 1 calc GR . P B 2
C104 C 0.5794(15) 0.2914(15) 0.8387(11) 0.127(5) Uani 0.392(3) 1 d D U P B 2
H10F H 0.503392 0.289240 0.790456 0.152 Uiso 0.392(3) 1 calc R . P B 2
H10G H 0.549822 0.284510 0.888262 0.152 Uiso 0.392(3) 1 calc R . P B 2
C105 C 0.705(2) 0.3871(14) 0.8692(13) 0.107(5) Uani 0.392(3) 1 d D U P B 2
H105 H 0.758820 0.363473 0.832116 0.128 Uiso 0.392(3) 1 calc R . P B 2
C106 C 0.7320(19) 0.5159(14) 0.8813(13) 0.097(4) Uani 0.392(3) 1 d D U P B 2
H10H H 0.791718 0.562558 0.942359 0.145 Uiso 0.392(3) 1 calc GR . P B 2
H10I H 0.645193 0.527112 0.869025 0.145 Uiso 0.392(3) 1 calc GR . P B 2
H10J H 0.774252 0.531106 0.839585 0.145 Uiso 0.392(3) 1 calc GR . P B 2
N1 N 0.2073(2) -0.04872(19) 0.73279(16) 0.0257(5) Uani 1 1 d . . . . .
N4 N 1.1040(3) 0.2151(2) 1.03889(18) 0.0309(6) Uani 1 1 d . . . . .
N5 N 0.5298(2) 0.3096(2) 0.54278(17) 0.0259(5) Uani 1 1 d . . . . .
N6 N 0.3558(2) -0.0570(2) 0.85768(17) 0.0292(5) Uani 1 1 d . . . . .
N7 N 1.2084(3) 0.3134(2) 0.96769(17) 0.0292(5) Uani 1 1 d . . . . .
N11 N 0.7652(2) 0.4014(2) 0.60349(17) 0.0277(5) Uani 1 1 d . . . . .
C2 C 0.9558(3) 0.3709(2) 0.6957(2) 0.0282(6) Uani 1 1 d . . . . .
C3 C 0.4007(3) 0.1160(3) 0.5635(2) 0.0331(7) Uani 1 1 d . . . . .
H3 H 0.464399 0.116590 0.534089 0.040 Uiso 1 1 calc R . . . .
C5 C 1.0154(3) 0.2976(2) 0.7051(2) 0.0287(6) Uani 1 1 d . . . . .
H5 H 1.001300 0.238945 0.653953 0.034 Uiso 1 1 calc R . . . .
C7 C 0.5936(3) 0.0434(2) 0.95876(19) 0.0273(6) Uani 1 1 d . . . . .
C9 C 0.2525(3) 0.0240(2) 0.62297(19) 0.0291(6) Uani 1 1 d . . . . .
C10 C 0.2701(3) 0.1997(3) 0.6330(2) 0.0346(7) Uani 1 1 d . . . . .
H10 H 0.244135 0.259153 0.652189 0.041 Uiso 1 1 calc R . . . .
C11 C 0.3623(3) 0.2024(2) 0.5888(2) 0.0283(6) Uani 1 1 d . . . . .
C15 C 0.6384(3) -0.0290(2) 0.9094(2) 0.0297(6) Uani 1 1 d . . . . .
H15 H 0.574798 -0.093994 0.864957 0.036 Uiso 1 1 calc R . . . .
C16 C 1.3056(3) 0.3330(2) 1.0540(2) 0.0280(6) Uani 1 1 d . . . . .
H16 H 1.299544 0.392588 1.100776 0.034 Uiso 1 1 calc R . . . .
C17 C 0.9772(3) 0.4556(3) 0.7722(2) 0.0338(7) Uani 1 1 d . . . . .
H17 H 0.936411 0.506386 0.767577 0.041 Uiso 1 1 calc R . . . .
C18 C 0.4447(3) 0.0187(3) 0.9459(2) 0.0310(6) Uani 1 1 d . . . . .
H18A H 0.425690 -0.009135 0.990510 0.037 Uiso 1 1 calc R . . . .
H18B H 0.424651 0.084472 0.956823 0.037 Uiso 1 1 calc R . . . .
C21 C 1.2491(3) 0.2324(2) 1.0670(2) 0.0282(6) Uani 1 1 d . . . . .
H21 H 1.264787 0.174134 1.025022 0.034 Uiso 1 1 calc R . . . .
C22 C 0.1804(3) -0.1928(3) 0.8798(2) 0.0327(6) Uani 1 1 d . . . . .
H22A H 0.229164 -0.168889 0.944467 0.039 Uiso 1 1 calc R . . . .
H22B H 0.207157 -0.250382 0.848008 0.039 Uiso 1 1 calc R . . . .
C24 C 1.1182(3) 0.3936(2) 0.8640(2) 0.0311(6) Uani 1 1 d . . . . .
C27 C -0.0104(3) -0.1733(3) 0.7276(3) 0.0377(7) Uani 1 1 d . . . . .
H27A H -0.057059 -0.198356 0.662536 0.045 Uiso 1 1 calc R . . . .
H27B H -0.034849 -0.113129 0.757240 0.045 Uiso 1 1 calc R . . . .
C28 C 0.6894(3) 0.1375(3) 1.0232(2) 0.0330(6) Uani 1 1 d . . . . .
H28 H 0.660547 0.188147 1.057062 0.040 Uiso 1 1 calc R . . . .
C29 C 1.0573(4) 0.4660(3) 0.8548(2) 0.0349(7) Uani 1 1 d . . . . .
H29 H 1.070825 0.524138 0.906167 0.042 Uiso 1 1 calc R . . . .
C30 C 0.4736(3) 0.3878(2) 0.4259(2) 0.0284(6) Uani 1 1 d . . . . .
H30A H 0.380484 0.380738 0.424781 0.034 Uiso 1 1 calc R . . . .
H30B H 0.469527 0.324470 0.378849 0.034 Uiso 1 1 calc R . . . .
C32 C 1.4530(3) 0.3548(3) 1.0626(2) 0.0326(7) Uani 1 1 d . . . . .
H32A H 1.489050 0.420280 1.053576 0.039 Uiso 1 1 calc R . . . .
H32B H 1.461515 0.296341 1.017258 0.039 Uiso 1 1 calc R . . . .
C35 C 1.3190(3) 0.2449(3) 1.1620(2) 0.0337(7) Uani 1 1 d . . . . .
H35A H 1.282517 0.178896 1.170113 0.040 Uiso 1 1 calc R . . . .
H35B H 1.303617 0.301792 1.204531 0.040 Uiso 1 1 calc R . . . .
C37 C 0.1421(3) -0.1395(2) 0.7501(2) 0.0270(6) Uani 1 1 d . . . . .
H37 H 0.164825 -0.200582 0.718474 0.032 Uiso 1 1 calc R . . . .
C38 C 0.7758(3) -0.0066(3) 0.9248(2) 0.0323(6) Uani 1 1 d . . . . .
H38 H 0.804482 -0.056111 0.889493 0.039 Uiso 1 1 calc R . . . .
C39 C 1.4712(3) 0.2718(3) 1.1783(2) 0.0346(7) Uani 1 1 d . . . . .
H39A H 1.519843 0.287050 1.241538 0.042 Uiso 1 1 calc R . . . .
H39B H 1.485551 0.209764 1.141569 0.042 Uiso 1 1 calc R . . . .
C41 C 0.8270(3) 0.1586(3) 1.0391(2) 0.0335(7) Uani 1 1 d . . . . .
H41 H 0.890836 0.223408 1.083629 0.040 Uiso 1 1 calc R . . . .
C42 C 0.2154(3) 0.1115(3) 0.6495(2) 0.0329(7) Uani 1 1 d . . . . .
H42 H 0.152053 0.111078 0.679237 0.039 Uiso 1 1 calc R . . . .
C47 C 0.8721(3) 0.0862(3) 0.9905(2) 0.0312(6) Uani 1 1 d . . . . .
C48 C 0.4111(3) 0.2992(3) 0.5691(3) 0.0365(7) Uani 1 1 d . . . . .
H48A H 0.336216 0.298487 0.521021 0.044 Uiso 1 1 calc R . . . .
H48B H 0.432314 0.362008 0.622808 0.044 Uiso 1 1 calc R . . . .
C49 C 0.2147(3) -0.1024(2) 0.8495(2) 0.0280(6) Uani 1 1 d . . . . .
H49 H 0.185777 -0.045519 0.881492 0.034 Uiso 1 1 calc R . . . .
C50 C 0.7716(3) 0.5147(3) 0.5111(2) 0.0312(6) Uani 1 1 d . . . . .
H50A H 0.865322 0.522267 0.513285 0.037 Uiso 1 1 calc R . . . .
H50B H 0.774888 0.575445 0.560307 0.037 Uiso 1 1 calc R . . . .
C51 C 0.7057(3) 0.4129(2) 0.51996(19) 0.0252(6) Uani 1 1 d . . . . .
H51 H 0.703665 0.352867 0.469527 0.030 Uiso 1 1 calc R . . . .
C53 C 0.5623(3) 0.3993(2) 0.51631(19) 0.0245(6) Uani 1 1 d . . . . .
H53 H 0.563014 0.462566 0.562940 0.029 Uiso 1 1 calc R . . . .
C54 C 1.0957(3) 0.3087(2) 0.7884(2) 0.0301(6) Uani 1 1 d . . . . .
H54 H 1.135506 0.257496 0.793502 0.036 Uiso 1 1 calc R . . . .
C56 C 0.3466(4) 0.0280(3) 0.5807(2) 0.0354(7) Uani 1 1 d . . . . .
H56 H 0.374744 -0.030509 0.563073 0.042 Uiso 1 1 calc R . . . .
C57 C 0.1901(4) -0.0727(3) 0.6393(2) 0.0349(7) Uani 1 1 d . . . . .
H57A H 0.092276 -0.104226 0.603119 0.042 Uiso 1 1 calc R . . . .
H57B H 0.232448 -0.125106 0.619796 0.042 Uiso 1 1 calc R . . . .
C59 C 1.0216(3) 0.1051(3) 1.0096(3) 0.0380(7) Uani 1 1 d . . . . .
H59A H 1.054691 0.078966 1.056042 0.046 Uiso 1 1 calc R . . . .
H59B H 1.033389 0.064046 0.954980 0.046 Uiso 1 1 calc R . . . .
C60 C -0.0536(3) -0.2619(3) 0.7599(3) 0.0425(8) Uani 1 1 d . . . . .
H60A H -0.151348 -0.280489 0.750440 0.051 Uiso 1 1 calc R . . . .
H60B H -0.039940 -0.324753 0.723915 0.051 Uiso 1 1 calc R . . . .
C63 C 0.0259(4) -0.2314(3) 0.8586(3) 0.0400(8) Uani 1 1 d . . . . .
H63A H -0.000382 -0.293002 0.874559 0.048 Uiso 1 1 calc R . . . .
H63B H 0.002019 -0.175231 0.895232 0.048 Uiso 1 1 calc R . . . .
C64 C 0.8745(3) 0.3605(3) 0.6039(2) 0.0340(7) Uani 1 1 d . . . . .
H64A H 0.935857 0.398271 0.580369 0.041 Uiso 1 1 calc R . . . .
H64B H 0.836088 0.285391 0.563687 0.041 Uiso 1 1 calc R . . . .
C72 C 0.3504(3) -0.0105(3) 0.7897(2) 0.0428(9) Uani 1 1 d . . . . .
H72A H 0.385878 0.067142 0.818320 0.051 Uiso 1 1 calc R . . . .
H72B H 0.405276 -0.032760 0.754089 0.051 Uiso 1 1 calc R . . . .
C75 C 0.6855(3) 0.5101(3) 0.4206(2) 0.0352(7) Uani 1 1 d . . . . .
H75A H 0.721420 0.578192 0.415523 0.042 Uiso 1 1 calc R . . . .
H75B H 0.693377 0.455069 0.371946 0.042 Uiso 1 1 calc R . . . .
C81 C 1.5319(3) 0.3660(3) 1.1565(2) 0.0367(7) Uani 1 1 d . . . . .
H81A H 1.626769 0.373730 1.161948 0.044 Uiso 1 1 calc R . . . .
H81B H 1.532923 0.430523 1.200583 0.044 Uiso 1 1 calc R . . . .
C82 C 1.2118(5) 0.4104(3) 0.9547(2) 0.0453(9) Uani 1 1 d . . . . .
H82A H 1.305600 0.449711 0.962630 0.054 Uiso 1 1 calc R . . . .
H82B H 1.186491 0.454172 1.001142 0.054 Uiso 1 1 calc R . . . .
C85 C 0.6533(4) 0.3353(4) 0.6173(3) 0.0541(11) Uani 1 1 d . . . . .
H85A H 0.645068 0.373148 0.674300 0.065 Uiso 1 1 calc R . . . .
H85B H 0.669098 0.270286 0.619008 0.065 Uiso 1 1 calc R . . . .
C86 C 0.5360(3) 0.4866(3) 0.4097(2) 0.0346(7) Uani 1 1 d . . . . .
H86A H 0.484335 0.477549 0.348744 0.041 Uiso 1 1 calc R . . . .
H86B H 0.526891 0.547606 0.451909 0.041 Uiso 1 1 calc R . . . .
C88 C 1.0783(4) 0.2576(6) 0.9694(4) 0.0787(19) Uani 1 1 d . . . . .
H88A H 1.023066 0.199851 0.910863 0.094 Uiso 1 1 calc R . . . .
H88B H 1.028228 0.306066 0.982404 0.094 Uiso 1 1 calc R . . . .
N2 N 0.6552(3) 0.07771(19) 0.31703(18) 0.0280(5) Uani 1 1 d . . . . .
N3 N 0.5066(2) -0.27918(19) 0.62555(16) 0.0259(5) Uani 1 1 d . . . . .
N8 N 0.2753(3) -0.3782(2) 0.54415(18) 0.0298(5) Uani 1 1 d . . . . .
N9 N 0.8215(2) 0.0650(2) 0.42986(18) 0.0281(5) Uani 1 1 d . . . . .
N10 N -0.0987(3) -0.1453(2) 0.16759(18) 0.0305(5) Uani 1 1 d . . . . .
N12 N -0.2011(2) -0.3019(2) 0.18488(18) 0.0290(5) Uani 1 1 d . . . . .
C4 C 0.1757(3) 0.0007(2) 0.2651(2) 0.0295(6) Uani 1 1 d . . . . .
H4 H 0.109212 0.004514 0.291934 0.035 Uiso 1 1 calc R . . . .
C6 C 0.6780(3) 0.0154(2) 0.3715(2) 0.0311(6) Uani 1 1 d . . . . .
H6A H 0.658617 -0.058236 0.333050 0.037 Uiso 1 1 calc R . . . .
H6B H 0.618714 0.016111 0.407262 0.037 Uiso 1 1 calc R . . . .
C8 C 0.5960(3) -0.1695(2) 0.6714(2) 0.0319(6) Uani 1 1 d . . . . .
H8A H 0.665305 -0.161879 0.726133 0.038 Uiso 1 1 calc R . . . .
H8B H 0.542299 -0.125812 0.689453 0.038 Uiso 1 1 calc R . . . .
C12 C 0.3916(3) -0.2958(2) 0.5477(2) 0.0279(6) Uani 1 1 d . . . . .
H12A H 0.372084 -0.230123 0.554561 0.034 Uiso 1 1 calc R . . . .
H12B H 0.412186 -0.318521 0.492518 0.034 Uiso 1 1 calc R . . . .
C13 C 0.6661(3) -0.1288(2) 0.6155(2) 0.0287(6) Uani 1 1 d . . . . .
C14 C 0.7607(3) -0.1559(3) 0.4991(2) 0.0319(6) Uani 1 1 d . . . . .
H14 H 0.778826 -0.202610 0.453803 0.038 Uiso 1 1 calc R . . . .
C19 C 0.3104(3) 0.0607(2) 0.3145(2) 0.0304(6) Uani 1 1 d . . . . .
H19 H 0.334669 0.106092 0.374659 0.036 Uiso 1 1 calc R . . . .
C1A C 0.8005(3) -0.0499(2) 0.5138(2) 0.0298(6) Uani 1 1 d . . . . .
C20 C 0.1368(3) -0.0655(3) 0.1762(2) 0.0310(6) Uani 1 1 d . . . . .
C23 C 0.5566(3) 0.1275(2) 0.3318(2) 0.0304(6) Uani 1 1 d . . . . .
H23A H 0.574667 0.190113 0.316384 0.037 Uiso 1 1 calc R . . . .
H23B H 0.569217 0.151773 0.395841 0.037 Uiso 1 1 calc R . . . .
C25 C -0.2422(3) -0.1942(3) 0.1086(2) 0.0295(6) Uani 1 1 d . . . . .
H25 H -0.248178 -0.242905 0.049806 0.035 Uiso 1 1 calc R . . . .
C26 C 0.4108(3) 0.0564(2) 0.2785(2) 0.0280(6) Uani 1 1 d . . . . .
C31 C 0.0954(3) -0.4209(2) 0.4017(2) 0.0302(6) Uani 1 1 d . . . . .
C33 C -0.0706(3) -0.4468(3) 0.2623(2) 0.0368(7) Uani 1 1 d . . . . .
H33 H -0.116424 -0.486319 0.200275 0.044 Uiso 1 1 calc R . . . .
C34 C 0.6950(3) -0.1953(2) 0.5494(2) 0.0303(6) Uani 1 1 d . . . . .
H34 H 0.669829 -0.268049 0.538557 0.036 Uiso 1 1 calc R . . . .
C36 C 0.8846(3) 0.1033(2) 0.3729(2) 0.0267(6) Uani 1 1 d . . . . .
H36 H 0.878883 0.041985 0.322042 0.032 Uiso 1 1 calc R . . . .
C40 C 0.8739(3) -0.0084(3) 0.4591(2) 0.0339(7) Uani 1 1 d . . . . .
H40A H 0.971529 0.027269 0.495155 0.041 Uiso 1 1 calc R . . . .
H40B H 0.864286 -0.068063 0.406346 0.041 Uiso 1 1 calc R . . . .
C43 C 0.0658(3) -0.3337(3) 0.4428(2) 0.0372(7) Uani 1 1 d . . . . .
H43 H 0.111347 -0.294122 0.504815 0.045 Uiso 1 1 calc R . . . .
C44 C 0.5266(3) -0.3416(2) 0.7539(2) 0.0300(6) Uani 1 1 d . . . . .
H44A H 0.599953 -0.276194 0.798516 0.036 Uiso 1 1 calc R . . . .
H44B H 0.567874 -0.392344 0.728787 0.036 Uiso 1 1 calc R . . . .
C45 C 0.4412(3) -0.3189(2) 0.6809(2) 0.0260(6) Uani 1 1 d . . . . .
H45 H 0.399749 -0.268320 0.707904 0.031 Uiso 1 1 calc R . . . .
C46 C -0.1023(3) -0.3615(3) 0.3042(3) 0.0368(7) Uani 1 1 d . . . . .
C52 C 0.3290(3) -0.4177(2) 0.6114(2) 0.0273(6) Uani 1 1 d . . . . .
H52 H 0.369059 -0.470291 0.586110 0.033 Uiso 1 1 calc R . . . .
C55 C 0.8161(3) 0.1853(2) 0.2645(2) 0.0327(6) Uani 1 1 d . . . . .
H55A H 0.752145 0.218706 0.243334 0.039 Uiso 1 1 calc R . . . .
H55B H 0.804572 0.122409 0.213905 0.039 Uiso 1 1 calc R . . . .
C58 C 0.7888(3) 0.1546(2) 0.3389(2) 0.0267(6) Uani 1 1 d . . . . .
H58 H 0.802144 0.219718 0.389145 0.032 Uiso 1 1 calc R . . . .
C61 C 0.1937(3) -0.4575(2) 0.4552(2) 0.0354(7) Uani 1 1 d . . . . .
H61A H 0.142191 -0.521874 0.460360 0.043 Uiso 1 1 calc R . . . .
H61B H 0.254374 -0.475652 0.423121 0.043 Uiso 1 1 calc R . . . .
C62 C -0.4461(3) -0.3349(3) 0.0915(2) 0.0348(7) Uani 1 1 d . . . . .
H62A H -0.487951 -0.377004 0.121213 0.042 Uiso 1 1 calc R . . . .
H62B H -0.440958 -0.383327 0.037332 0.042 Uiso 1 1 calc R . . . .
C65 C 0.4312(4) -0.3880(3) 0.7974(2) 0.0361(7) Uani 1 1 d . . . . .
H65A H 0.482746 -0.407378 0.843557 0.043 Uiso 1 1 calc R . . . .
H65B H 0.397678 -0.333845 0.827016 0.043 Uiso 1 1 calc R . . . .
C66 C 0.3106(4) -0.4846(3) 0.7299(2) 0.0389(8) Uani 1 1 d . . . . .
H66A H 0.249075 -0.507581 0.760044 0.047 Uiso 1 1 calc R . . . .
H66B H 0.343434 -0.542372 0.706940 0.047 Uiso 1 1 calc R . . . .
C67 C 0.0284(3) -0.4753(2) 0.3104(2) 0.0349(7) Uani 1 1 d . . . . .
H67 H 0.050346 -0.532990 0.280073 0.042 Uiso 1 1 calc R . . . .
C68 C 0.2309(3) -0.4643(3) 0.6509(2) 0.0372(7) Uani 1 1 d . . . . .
H68A H 0.161161 -0.530908 0.605340 0.045 Uiso 1 1 calc R . . . .
H68B H 0.184981 -0.415057 0.671532 0.045 Uiso 1 1 calc R . . . .
C69 C 1.0297(3) 0.1812(3) 0.4159(2) 0.0365(7) Uani 1 1 d . . . . .
H69A H 1.092813 0.146760 0.436180 0.044 Uiso 1 1 calc R . . . .
H69B H 1.038072 0.241214 0.467924 0.044 Uiso 1 1 calc R . . . .
C70 C 0.7700(4) 0.0157(3) 0.5790(3) 0.0410(8) Uani 1 1 d . . . . .
H70 H 0.795612 0.088409 0.589897 0.049 Uiso 1 1 calc R . . . .
C71 C -0.3049(3) -0.2590(2) 0.1540(2) 0.0283(6) Uani 1 1 d . . . . .
H71 H -0.313524 -0.210380 0.207367 0.034 Uiso 1 1 calc R . . . .
C73 C 1.0629(4) 0.2195(3) 0.3445(3) 0.0435(8) Uani 1 1 d . . . . .
H73A H 1.153759 0.274908 0.372160 0.052 Uiso 1 1 calc R . . . .
H73B H 1.066805 0.160214 0.297349 0.052 Uiso 1 1 calc R . . . .
C74 C 0.3731(3) -0.0110(3) 0.1907(2) 0.0380(7) Uani 1 1 d . . . . .
H74 H 0.440272 -0.016380 0.164857 0.046 Uiso 1 1 calc R . . . .
C76 C -0.0295(3) -0.3033(3) 0.3945(3) 0.0402(8) Uani 1 1 d . . . . .
H76 H -0.045126 -0.241587 0.423643 0.048 Uiso 1 1 calc R . . . .
C77 C 0.9618(4) 0.2626(3) 0.3019(2) 0.0367(7) Uani 1 1 d . . . . .
H77A H 0.985075 0.278819 0.253209 0.044 Uiso 1 1 calc R . . . .
H77B H 0.968523 0.328874 0.346771 0.044 Uiso 1 1 calc R . . . .
C78 C -0.3170(3) -0.1222(3) 0.0925(2) 0.0360(7) Uani 1 1 d . . . . .
H78A H -0.273538 -0.078560 0.064389 0.043 Uiso 1 1 calc R . . . .
H78B H -0.316142 -0.075058 0.149544 0.043 Uiso 1 1 calc R . . . .
C79 C -0.4627(4) -0.1911(3) 0.0310(3) 0.0425(8) Uani 1 1 d . . . . .
H79A H -0.462539 -0.230350 -0.028378 0.051 Uiso 1 1 calc R . . . .
H79B H -0.516416 -0.145469 0.023823 0.051 Uiso 1 1 calc R . . . .
C80 C 0.2377(4) -0.0707(3) 0.1404(2) 0.0419(8) Uani 1 1 d . . . . .
H80 H 0.213779 -0.116029 0.080248 0.050 Uiso 1 1 calc R . . . .
C83 C -0.0096(4) -0.1277(3) 0.1193(2) 0.0415(8) Uani 1 1 d . . . . .
H83A H -0.042050 -0.090429 0.082074 0.050 Uiso 1 1 calc R . . . .
H83B H -0.015679 -0.196635 0.078778 0.050 Uiso 1 1 calc R . . . .
C84 C 0.7025(4) -0.0229(3) 0.6289(2) 0.0397(8) Uani 1 1 d . . . . .
H84 H 0.681028 0.023369 0.672450 0.048 Uiso 1 1 calc R . . . .
C87 C -0.5307(3) -0.2697(3) 0.0666(3) 0.0409(8) Uani 1 1 d . . . . .
H87A H -0.547384 -0.230572 0.119794 0.049 Uiso 1 1 calc R . . . .
H87B H -0.619563 -0.317827 0.020788 0.049 Uiso 1 1 calc R . . . .
C89 C -0.2166(4) -0.3330(4) 0.2569(3) 0.0461(9) Uani 1 1 d . . . . .
H89A H -0.301397 -0.394242 0.233059 0.055 Uiso 1 1 calc R . . . .
H89B H -0.227164 -0.274924 0.301304 0.055 Uiso 1 1 calc R . . . .
C90 C -0.0748(4) -0.2130(4) 0.2153(4) 0.0681(16) Uani 1 1 d . . . . .
H90A H -0.045999 -0.173181 0.280137 0.082 Uiso 1 1 calc R . . . .
H90B H -0.002306 -0.238697 0.203479 0.082 Uiso 1 1 calc R . . . .
C2AA C 0.3751(17) -0.2362(14) 0.2938(10) 0.029(2) Uani 0.173(3) 1 d D U P C 3
H2AA H 0.442919 -0.171495 0.297786 0.035 Uiso 0.173(3) 1 calc R . P C 3
C0AA C 0.179(5) -0.361(3) 0.146(3) 0.034(4) Uani 0.173(3) 1 d D U P C 3
H0AA H 0.177978 -0.379006 0.084697 0.052 Uiso 0.173(3) 1 calc GR . P C 3
H0AB H 0.088621 -0.362704 0.146299 0.052 Uiso 0.173(3) 1 calc GR . P C 3
H0AC H 0.203526 -0.412010 0.168645 0.052 Uiso 0.173(3) 1 calc GR . P C 3
C1AA C 0.286(2) -0.2472(18) 0.2065(13) 0.054(4) Uani 0.173(3) 1 d D U P C 3
H1AA H 0.342903 -0.225740 0.173333 0.065 Uiso 0.173(3) 1 calc R . P C 3
H1AB H 0.236039 -0.197889 0.217066 0.065 Uiso 0.173(3) 1 calc R . P C 3
C1B C 0.356(4) -0.172(4) 0.379(2) 0.048(7) Uani 0.173(3) 1 d D U P C 3
H1BA H 0.388670 -0.097664 0.389547 0.073 Uiso 0.173(3) 1 calc GR . P C 3
H1BB H 0.408256 -0.183816 0.429633 0.073 Uiso 0.173(3) 1 calc GR . P C 3
H1BC H 0.260245 -0.195565 0.371402 0.073 Uiso 0.173(3) 1 calc GR . P C 3
Cl3A Cl 0.4900(5) -0.2946(4) 0.2994(3) 0.0336(12) Uani 0.173(3) 1 d D U P C 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C96 1.559(15) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C91 C100 1.466(13) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C92 C101 1.580(16) . ?
C96 H96 1.0000 . ?
C96 C98 1.531(12) . ?
C96 C99 2.00(3) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C1 1.58(3) . ?
Cl2 C97 1.769(12) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C93 C97 1.624(9) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C94 C95 1.471(11) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C97 1.499(12) . ?
C97 H97 1.0000 . ?
Cl3B C101 1.613(11) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 C101 1.471(10) . ?
C101 H101 1.0000 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
Cl4 C105 1.86(2) . ?
C103 H10C 0.9800 . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 C104 1.595(18) . ?
C104 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C104 C105 1.518(16) . ?
C105 H105 1.0000 . ?
C105 C106 1.72(2) . ?
C106 H10H 0.9800 . ?
C106 H10I 0.9800 . ?
C106 H10J 0.9800 . ?
N1 C37 1.462(4) . ?
N1 C57 1.459(4) . ?
N1 C72 1.470(4) . ?
N4 C21 1.465(4) . ?
N4 C59 1.457(4) . ?
N4 C88 1.469(5) . ?
N5 C48 1.459(4) . ?
N5 C53 1.468(4) . ?
N5 C85 1.466(4) . ?
N6 C18 1.451(4) . ?
N6 C49 1.467(4) . ?
N6 C72 1.481(4) . ?
N7 C16 1.465(4) . ?
N7 C82 1.455(4) . ?
N7 C88 1.456(5) . ?
N11 C51 1.468(4) . ?
N11 C64 1.450(4) . ?
N11 C85 1.462(4) . ?
C2 C5 1.387(4) . ?
C2 C17 1.397(5) . ?
C2 C64 1.517(4) . ?
C3 H3 0.9500 . ?
C3 C11 1.380(4) . ?
C3 C56 1.393(5) . ?
C5 H5 0.9500 . ?
C5 C54 1.392(4) . ?
C7 C15 1.392(4) . ?
C7 C18 1.517(4) . ?
C7 C28 1.389(4) . ?
C9 C42 1.388(5) . ?
C9 C56 1.389(5) . ?
C9 C57 1.515(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(4) . ?
C10 C42 1.391(5) . ?
C11 C48 1.514(4) . ?
C15 H15 0.9500 . ?
C15 C38 1.389(4) . ?
C16 H16 1.0000 . ?
C16 C21 1.517(4) . ?
C16 C32 1.520(4) . ?
C17 H17 0.9500 . ?
C17 C29 1.384(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C21 H21 1.0000 . ?
C21 C35 1.522(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C49 1.521(4) . ?
C22 C63 1.545(5) . ?
C24 C29 1.384(5) . ?
C24 C54 1.386(4) . ?
C24 C82 1.517(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C37 1.522(4) . ?
C27 C60 1.536(5) . ?
C28 H28 0.9500 . ?
C28 C41 1.393(4) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C53 1.519(4) . ?
C30 C86 1.538(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C81 1.538(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C39 1.538(4) . ?
C37 H37 1.0000 . ?
C37 C49 1.517(4) . ?
C38 H38 0.9500 . ?
C38 C47 1.388(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C81 1.534(5) . ?
C41 H41 0.9500 . ?
C41 C47 1.388(5) . ?
C42 H42 0.9500 . ?
C47 C59 1.516(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49 1.0000 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.520(4) . ?
C50 C75 1.547(4) . ?
C51 H51 1.0000 . ?
C51 C53 1.511(4) . ?
C53 H53 1.0000 . ?
C54 H54 0.9500 . ?
C56 H56 0.9500 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C63 1.534(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C86 1.531(5) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
N2 C6 1.473(4) . ?
N2 C23 1.460(4) . ?
N2 C58 1.468(4) . ?
N3 C8 1.460(4) . ?
N3 C12 1.478(4) . ?
N3 C45 1.466(4) . ?
N8 C12 1.475(4) . ?
N8 C52 1.465(4) . ?
N8 C61 1.459(4) . ?
N9 C6 1.474(4) . ?
N9 C36 1.468(4) . ?
N9 C40 1.457(4) . ?
N10 C25 1.477(4) . ?
N10 C83 1.438(4) . ?
N10 C90 1.458(5) . ?
N12 C71 1.470(4) . ?
N12 C89 1.444(4) . ?
N12 C90 1.468(5) . ?
C4 H4 0.9500 . ?
C4 C19 1.384(4) . ?
C4 C20 1.396(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C13 1.510(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C34 1.390(5) . ?
C13 C84 1.393(4) . ?
C14 H14 0.9500 . ?
C14 C1A 1.389(4) . ?
C14 C34 1.393(4) . ?
C19 H19 0.9500 . ?
C19 C26 1.385(4) . ?
C1A C40 1.518(4) . ?
C1A C70 1.384(5) . ?
C20 C80 1.390(5) . ?
C20 C83 1.506(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C26 1.515(4) . ?
C25 H25 1.0000 . ?
C25 C71 1.509(4) . ?
C25 C78 1.504(4) . ?
C26 C74 1.387(5) . ?
C31 C43 1.388(5) . ?
C31 C61 1.518(4) . ?
C31 C67 1.392(5) . ?
C33 H33 0.9500 . ?
C33 C46 1.384(5) . ?
C33 C67 1.399(5) . ?
C34 H34 0.9500 . ?
C36 H36 1.0000 . ?
C36 C58 1.510(4) . ?
C36 C69 1.526(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C43 H43 0.9500 . ?
C43 C76 1.391(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.514(4) . ?
C44 C65 1.547(4) . ?
C45 H45 1.0000 . ?
C45 C52 1.512(4) . ?
C46 C76 1.392(5) . ?
C46 C89 1.514(5) . ?
C52 H52 1.0000 . ?
C52 C68 1.518(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C58 1.517(4) . ?
C55 C77 1.532(5) . ?
C58 H58 1.0000 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C71 1.524(4) . ?
C62 C87 1.533(5) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.525(5) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C68 1.542(5) . ?
C67 H67 0.9500 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C73 1.547(5) . ?
C70 H70 0.9500 . ?
C70 C84 1.394(5) . ?
C71 H71 1.0000 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C77 1.518(5) . ?
C74 H74 0.9500 . ?
C74 C80 1.391(5) . ?
C76 H76 0.9500 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.532(5) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C87 1.544(5) . ?
C80 H80 0.9500 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84 0.9500 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C2AA H2AA 1.0000 . ?
C2AA C1AA 1.483(17) . ?
C2AA C1B 1.54(2) . ?
C2AA Cl3A 1.666(16) . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C0AA C1AA 1.58(3) . ?
C1AA H1AA 0.9900 . ?
C1AA H1AB 0.9900 . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C100 C91 H91A 109.5 . . ?
C100 C91 H91B 109.5 . . ?
C100 C91 H91C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C101 C92 H92A 109.5 . . ?
C101 C92 H92B 109.5 . . ?
C101 C92 H92C 109.5 . . ?
Cl1 C96 H96 106.4 . . ?
Cl1 C96 C99 107.5(12) . . ?
C98 C96 Cl1 128.2(12) . . ?
C98 C96 H96 106.4 . . ?
C98 C96 C99 100.2(10) . . ?
C99 C96 H96 106.4 . . ?
C96 C98 H98A 109.7 . . ?
C96 C98 H98B 109.7 . . ?
C96 C98 C1 110(2) . . ?
H98A C98 H98B 108.2 . . ?
C1 C98 H98A 109.7 . . ?
C1 C98 H98B 109.7 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C97 C93 H93A 109.5 . . ?
C97 C93 H93B 109.5 . . ?
C97 C93 H93C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C95 C94 H94A 109.5 . . ?
C95 C94 H94B 109.5 . . ?
C95 C94 H94C 109.5 . . ?
C94 C95 H95A 107.9 . . ?
C94 C95 H95B 107.9 . . ?
C94 C95 C97 117.5(8) . . ?
H95A C95 H95B 107.2 . . ?
C97 C95 H95A 107.9 . . ?
C97 C95 H95B 107.9 . . ?
Cl2 C97 H97 111.3 . . ?
C93 C97 Cl2 101.2(5) . . ?
C93 C97 H97 111.3 . . ?
C95 C97 Cl2 110.5(8) . . ?
C95 C97 C93 110.9(7) . . ?
C95 C97 H97 111.3 . . ?
C96 C99 H99A 109.5 . . ?
C96 C99 H99B 109.5 . . ?
C96 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C91 C100 H10A 107.6 . . ?
C91 C100 H10B 107.6 . . ?
C91 C100 C101 118.9(10) . . ?
H10A C100 H10B 107.0 . . ?
C101 C100 H10A 107.6 . . ?
C101 C100 H10B 107.6 . . ?
C92 C101 Cl3B 124.0(10) . . ?
C92 C101 H101 100.6 . . ?
Cl3B C101 H101 100.6 . . ?
C100 C101 C92 110.5(11) . . ?
C100 C101 Cl3B 115.4(8) . . ?
C100 C101 H101 100.6 . . ?
C98 C1 H1A 109.5 . . ?
C98 C1 H1B 109.5 . . ?
C98 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
H10C C103 H10D 109.5 . . ?
H10C C103 H10E 109.5 . . ?
H10D C103 H10E 109.5 . . ?
C104 C103 H10C 109.5 . . ?
C104 C103 H10D 109.5 . . ?
C104 C103 H10E 109.5 . . ?
C103 C104 H10F 112.7 . . ?
C103 C104 H10G 112.7 . . ?
H10F C104 H10G 110.2 . . ?
C105 C104 C103 95.4(15) . . ?
C105 C104 H10F 112.7 . . ?
C105 C104 H10G 112.7 . . ?
Cl4 C105 H105 104.7 . . ?
C104 C105 Cl4 106.9(12) . . ?
C104 C105 H105 104.7 . . ?
C104 C105 C106 134(2) . . ?
C106 C105 Cl4 99.0(11) . . ?
C106 C105 H105 104.7 . . ?
C105 C106 H10H 109.5 . . ?
C105 C106 H10I 109.5 . . ?
C105 C106 H10J 109.5 . . ?
H10H C106 H10I 109.5 . . ?
H10H C106 H10J 109.5 . . ?
H10I C106 H10J 109.5 . . ?
C37 N1 C72 105.1(2) . . ?
C57 N1 C37 113.5(2) . . ?
C57 N1 C72 112.1(3) . . ?
C21 N4 C88 105.3(3) . . ?
C59 N4 C21 112.3(3) . . ?
C59 N4 C88 113.5(4) . . ?
C48 N5 C53 111.9(2) . . ?
C48 N5 C85 112.2(3) . . ?
C85 N5 C53 102.5(3) . . ?
C18 N6 C49 114.5(2) . . ?
C18 N6 C72 112.2(3) . . ?
C49 N6 C72 105.5(2) . . ?
C82 N7 C16 111.9(3) . . ?
C82 N7 C88 112.4(4) . . ?
C88 N7 C16 104.1(3) . . ?
C64 N11 C51 113.3(2) . . ?
C64 N11 C85 112.9(3) . . ?
C85 N11 C51 106.1(2) . . ?
C5 C2 C17 118.3(3) . . ?
C5 C2 C64 120.2(3) . . ?
C17 C2 C64 121.5(3) . . ?
C11 C3 H3 119.7 . . ?
C11 C3 C56 120.5(3) . . ?
C56 C3 H3 119.7 . . ?
C2 C5 H5 119.5 . . ?
C2 C5 C54 120.9(3) . . ?
C54 C5 H5 119.5 . . ?
C15 C7 C18 121.2(3) . . ?
C28 C7 C15 118.4(3) . . ?
C28 C7 C18 120.4(3) . . ?
C42 C9 C56 118.0(3) . . ?
C42 C9 C57 120.3(3) . . ?
C56 C9 C57 121.7(3) . . ?
C11 C10 H10 119.5 . . ?
C42 C10 H10 119.5 . . ?
C42 C10 C11 121.1(3) . . ?
C3 C11 C10 118.3(3) . . ?
C3 C11 C48 123.9(3) . . ?
C10 C11 C48 117.7(3) . . ?
C7 C15 H15 119.9 . . ?
C38 C15 C7 120.2(3) . . ?
C38 C15 H15 119.9 . . ?
N7 C16 H16 108.8 . . ?
N7 C16 C21 101.9(2) . . ?
N7 C16 C32 117.5(3) . . ?
C21 C16 H16 108.8 . . ?
C21 C16 C32 110.6(2) . . ?
C32 C16 H16 108.8 . . ?
C2 C17 H17 119.8 . . ?
C29 C17 C2 120.4(3) . . ?
C29 C17 H17 119.8 . . ?
N6 C18 C7 113.1(2) . . ?
N6 C18 H18A 108.9 . . ?
N6 C18 H18B 108.9 . . ?
C7 C18 H18A 108.9 . . ?
C7 C18 H18B 108.9 . . ?
H18A C18 H18B 107.8 . . ?
N4 C21 C16 101.7(2) . . ?
N4 C21 H21 109.1 . . ?
N4 C21 C35 117.1(3) . . ?
C16 C21 H21 109.1 . . ?
C16 C21 C35 110.4(3) . . ?
C35 C21 H21 109.1 . . ?
H22A C22 H22B 108.5 . . ?
C49 C22 H22A 110.3 . . ?
C49 C22 H22B 110.3 . . ?
C49 C22 C63 107.3(3) . . ?
C63 C22 H22A 110.3 . . ?
C63 C22 H22B 110.3 . . ?
C29 C24 C54 118.4(3) . . ?
C29 C24 C82 120.1(3) . . ?
C54 C24 C82 121.5(3) . . ?
H27A C27 H27B 108.4 . . ?
C37 C27 H27A 110.1 . . ?
C37 C27 H27B 110.1 . . ?
C37 C27 C60 108.2(3) . . ?
C60 C27 H27A 110.1 . . ?
C60 C27 H27B 110.1 . . ?
C7 C28 H28 119.5 . . ?
C7 C28 C41 121.0(3) . . ?
C41 C28 H28 119.5 . . ?
C17 C29 H29 119.3 . . ?
C24 C29 C17 121.3(3) . . ?
C24 C29 H29 119.3 . . ?
H30A C30 H30B 108.5 . . ?
C53 C30 H30A 110.1 . . ?
C53 C30 H30B 110.1 . . ?
C53 C30 C86 107.8(2) . . ?
C86 C30 H30A 110.1 . . ?
C86 C30 H30B 110.1 . . ?
C16 C32 H32A 110.2 . . ?
C16 C32 H32B 110.2 . . ?
C16 C32 C81 107.5(3) . . ?
H32A C32 H32B 108.5 . . ?
C81 C32 H32A 110.2 . . ?
C81 C32 H32B 110.2 . . ?
C21 C35 H35A 110.2 . . ?
C21 C35 H35B 110.2 . . ?
C21 C35 C39 107.5(3) . . ?
H35A C35 H35B 108.5 . . ?
C39 C35 H35A 110.2 . . ?
C39 C35 H35B 110.2 . . ?
N1 C37 C27 117.5(2) . . ?
N1 C37 H37 109.0 . . ?
N1 C37 C49 101.2(2) . . ?
C27 C37 H37 109.0 . . ?
C49 C37 C27 110.6(3) . . ?
C49 C37 H37 109.0 . . ?
C15 C38 H38 119.2 . . ?
C47 C38 C15 121.7(3) . . ?
C47 C38 H38 119.2 . . ?
C35 C39 H39A 108.9 . . ?
C35 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C81 C39 C35 113.4(3) . . ?
C81 C39 H39A 108.9 . . ?
C81 C39 H39B 108.9 . . ?
C28 C41 H41 119.6 . . ?
C47 C41 C28 120.8(3) . . ?
C47 C41 H41 119.6 . . ?
C9 C42 C10 120.6(3) . . ?
C9 C42 H42 119.7 . . ?
C10 C42 H42 119.7 . . ?
C38 C47 C41 117.9(3) . . ?
C38 C47 C59 120.3(3) . . ?
C41 C47 C59 121.7(3) . . ?
N5 C48 C11 115.3(3) . . ?
N5 C48 H48A 108.4 . . ?
N5 C48 H48B 108.4 . . ?
C11 C48 H48A 108.4 . . ?
C11 C48 H48B 108.4 . . ?
H48A C48 H48B 107.5 . . ?
N6 C49 C22 117.2(3) . . ?
N6 C49 C37 101.4(2) . . ?
N6 C49 H49 109.2 . . ?
C22 C49 H49 109.2 . . ?
C37 C49 C22 110.3(3) . . ?
C37 C49 H49 109.2 . . ?
H50A C50 H50B 108.5 . . ?
C51 C50 H50A 110.2 . . ?
C51 C50 H50B 110.2 . . ?
C51 C50 C75 107.5(2) . . ?
C75 C50 H50A 110.2 . . ?
C75 C50 H50B 110.2 . . ?
N11 C51 C50 117.6(2) . . ?
N11 C51 H51 108.6 . . ?
N11 C51 C53 101.9(2) . . ?
C50 C51 H51 108.6 . . ?
C53 C51 C50 111.2(2) . . ?
C53 C51 H51 108.6 . . ?
N5 C53 C30 117.7(2) . . ?
N5 C53 C51 101.3(2) . . ?
N5 C53 H53 108.8 . . ?
C30 C53 H53 108.8 . . ?
C51 C53 C30 110.9(2) . . ?
C51 C53 H53 108.8 . . ?
C5 C54 H54 119.7 . . ?
C24 C54 C5 120.7(3) . . ?
C24 C54 H54 119.7 . . ?
C3 C56 H56 119.3 . . ?
C9 C56 C3 121.4(3) . . ?
C9 C56 H56 119.3 . . ?
N1 C57 C9 112.2(3) . . ?
N1 C57 H57A 109.2 . . ?
N1 C57 H57B 109.2 . . ?
C9 C57 H57A 109.2 . . ?
C9 C57 H57B 109.2 . . ?
H57A C57 H57B 107.9 . . ?
N4 C59 C47 113.7(3) . . ?
N4 C59 H59A 108.8 . . ?
N4 C59 H59B 108.8 . . ?
C47 C59 H59A 108.8 . . ?
C47 C59 H59B 108.8 . . ?
H59A C59 H59B 107.7 . . ?
C27 C60 H60A 109.1 . . ?
C27 C60 H60B 109.1 . . ?
H60A C60 H60B 107.8 . . ?
C63 C60 C27 112.6(3) . . ?
C63 C60 H60A 109.1 . . ?
C63 C60 H60B 109.1 . . ?
C22 C63 H63A 109.2 . . ?
C22 C63 H63B 109.2 . . ?
C60 C63 C22 112.0(3) . . ?
C60 C63 H63A 109.2 . . ?
C60 C63 H63B 109.2 . . ?
H63A C63 H63B 107.9 . . ?
N11 C64 C2 113.2(3) . . ?
N11 C64 H64A 108.9 . . ?
N11 C64 H64B 108.9 . . ?
C2 C64 H64A 108.9 . . ?
C2 C64 H64B 108.9 . . ?
H64A C64 H64B 107.7 . . ?
N1 C72 N6 106.3(2) . . ?
N1 C72 H72A 110.5 . . ?
N1 C72 H72B 110.5 . . ?
N6 C72 H72A 110.5 . . ?
N6 C72 H72B 110.5 . . ?
H72A C72 H72B 108.7 . . ?
C50 C75 H75A 109.1 . . ?
C50 C75 H75B 109.1 . . ?
H75A C75 H75B 107.9 . . ?
C86 C75 C50 112.3(3) . . ?
C86 C75 H75A 109.1 . . ?
C86 C75 H75B 109.1 . . ?
C32 C81 H81A 109.0 . . ?
C32 C81 H81B 109.0 . . ?
C39 C81 C32 112.8(3) . . ?
C39 C81 H81A 109.0 . . ?
C39 C81 H81B 109.0 . . ?
H81A C81 H81B 107.8 . . ?
N7 C82 C24 113.7(3) . . ?
N7 C82 H82A 108.8 . . ?
N7 C82 H82B 108.8 . . ?
C24 C82 H82A 108.8 . . ?
C24 C82 H82B 108.8 . . ?
H82A C82 H82B 107.7 . . ?
N5 C85 H85A 110.3 . . ?
N5 C85 H85B 110.3 . . ?
N11 C85 N5 107.2(3) . . ?
N11 C85 H85A 110.3 . . ?
N11 C85 H85B 110.3 . . ?
H85A C85 H85B 108.5 . . ?
C30 C86 H86A 108.9 . . ?
C30 C86 H86B 108.9 . . ?
C75 C86 C30 113.4(3) . . ?
C75 C86 H86A 108.9 . . ?
C75 C86 H86B 108.9 . . ?
H86A C86 H86B 107.7 . . ?
N4 C88 H88A 110.1 . . ?
N4 C88 H88B 110.1 . . ?
N7 C88 N4 108.0(3) . . ?
N7 C88 H88A 110.1 . . ?
N7 C88 H88B 110.1 . . ?
H88A C88 H88B 108.4 . . ?
C23 N2 C6 113.1(3) . . ?
C23 N2 C58 112.3(2) . . ?
C58 N2 C6 105.7(2) . . ?
C8 N3 C12 112.5(2) . . ?
C8 N3 C45 113.2(2) . . ?
C45 N3 C12 103.6(2) . . ?
C52 N8 C12 106.2(2) . . ?
C61 N8 C12 114.5(3) . . ?
C61 N8 C52 115.9(2) . . ?
C36 N9 C6 101.6(2) . . ?
C40 N9 C6 112.2(2) . . ?
C40 N9 C36 114.2(2) . . ?
C83 N10 C25 112.0(3) . . ?
C83 N10 C90 114.4(3) . . ?
C90 N10 C25 106.1(3) . . ?
C89 N12 C71 111.4(3) . . ?
C89 N12 C90 111.0(3) . . ?
C90 N12 C71 102.6(3) . . ?
C19 C4 H4 119.8 . . ?
C19 C4 C20 120.4(3) . . ?
C20 C4 H4 119.8 . . ?
N2 C6 N9 106.3(2) . . ?
N2 C6 H6A 110.5 . . ?
N2 C6 H6B 110.5 . . ?
N9 C6 H6A 110.5 . . ?
N9 C6 H6B 110.5 . . ?
H6A C6 H6B 108.7 . . ?
N3 C8 H8A 108.9 . . ?
N3 C8 H8B 108.9 . . ?
N3 C8 C13 113.4(3) . . ?
H8A C8 H8B 107.7 . . ?
C13 C8 H8A 108.9 . . ?
C13 C8 H8B 108.9 . . ?
N3 C12 H12A 110.5 . . ?
N3 C12 H12B 110.5 . . ?
N8 C12 N3 106.0(2) . . ?
N8 C12 H12A 110.5 . . ?
N8 C12 H12B 110.5 . . ?
H12A C12 H12B 108.7 . . ?
C34 C13 C8 121.3(3) . . ?
C34 C13 C84 118.5(3) . . ?
C84 C13 C8 120.2(3) . . ?
C1A C14 H14 119.3 . . ?
C1A C14 C34 121.5(3) . . ?
C34 C14 H14 119.3 . . ?
C4 C19 H19 119.1 . . ?
C4 C19 C26 121.7(3) . . ?
C26 C19 H19 119.1 . . ?
C14 C1A C40 120.6(3) . . ?
C70 C1A C14 117.9(3) . . ?
C70 C1A C40 121.5(3) . . ?
C4 C20 C83 121.8(3) . . ?
C80 C20 C4 117.9(3) . . ?
C80 C20 C83 120.4(3) . . ?
N2 C23 H23A 108.8 . . ?
N2 C23 H23B 108.8 . . ?
N2 C23 C26 114.0(2) . . ?
H23A C23 H23B 107.7 . . ?
C26 C23 H23A 108.8 . . ?
C26 C23 H23B 108.8 . . ?
N10 C25 H25 108.5 . . ?
N10 C25 C71 102.8(2) . . ?
N10 C25 C78 117.4(3) . . ?
C71 C25 H25 108.5 . . ?
C78 C25 H25 108.5 . . ?
C78 C25 C71 110.8(3) . . ?
C19 C26 C23 120.9(3) . . ?
C19 C26 C74 118.1(3) . . ?
C74 C26 C23 120.9(3) . . ?
C43 C31 C61 120.9(3) . . ?
C43 C31 C67 117.6(3) . . ?
C67 C31 C61 121.4(3) . . ?
C46 C33 H33 119.7 . . ?
C46 C33 C67 120.6(3) . . ?
C67 C33 H33 119.7 . . ?
C13 C34 C14 120.3(3) . . ?
C13 C34 H34 119.8 . . ?
C14 C34 H34 119.8 . . ?
N9 C36 H36 109.2 . . ?
N9 C36 C58 100.3(2) . . ?
N9 C36 C69 118.1(3) . . ?
C58 C36 H36 109.2 . . ?
C58 C36 C69 110.4(2) . . ?
C69 C36 H36 109.2 . . ?
N9 C40 C1A 112.1(3) . . ?
N9 C40 H40A 109.2 . . ?
N9 C40 H40B 109.2 . . ?
C1A C40 H40A 109.2 . . ?
C1A C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C31 C43 H43 119.5 . . ?
C31 C43 C76 121.0(3) . . ?
C76 C43 H43 119.5 . . ?
H44A C44 H44B 108.6 . . ?
C45 C44 H44A 110.3 . . ?
C45 C44 H44B 110.3 . . ?
C45 C44 C65 106.9(3) . . ?
C65 C44 H44A 110.3 . . ?
C65 C44 H44B 110.3 . . ?
N3 C45 C44 117.9(2) . . ?
N3 C45 H45 108.6 . . ?
N3 C45 C52 101.1(2) . . ?
C44 C45 H45 108.6 . . ?
C52 C45 C44 111.4(2) . . ?
C52 C45 H45 108.6 . . ?
C33 C46 C76 117.9(3) . . ?
C33 C46 C89 122.6(4) . . ?
C76 C46 C89 119.4(4) . . ?
N8 C52 C45 100.7(2) . . ?
N8 C52 H52 109.4 . . ?
N8 C52 C68 116.5(3) . . ?
C45 C52 H52 109.4 . . ?
C45 C52 C68 111.1(3) . . ?
C68 C52 H52 109.4 . . ?
H55A C55 H55B 108.5 . . ?
C58 C55 H55A 110.2 . . ?
C58 C55 H55B 110.2 . . ?
C58 C55 C77 107.5(3) . . ?
C77 C55 H55A 110.2 . . ?
C77 C55 H55B 110.2 . . ?
N2 C58 C36 102.9(2) . . ?
N2 C58 C55 117.0(3) . . ?
N2 C58 H58 108.3 . . ?
C36 C58 C55 111.7(3) . . ?
C36 C58 H58 108.3 . . ?
C55 C58 H58 108.3 . . ?
N8 C61 C31 112.6(3) . . ?
N8 C61 H61A 109.1 . . ?
N8 C61 H61B 109.1 . . ?
C31 C61 H61A 109.1 . . ?
C31 C61 H61B 109.1 . . ?
H61A C61 H61B 107.8 . . ?
H62A C62 H62B 108.5 . . ?
C71 C62 H62A 110.2 . . ?
C71 C62 H62B 110.2 . . ?
C71 C62 C87 107.8(3) . . ?
C87 C62 H62A 110.2 . . ?
C87 C62 H62B 110.2 . . ?
C44 C65 H65A 109.1 . . ?
C44 C65 H65B 109.1 . . ?
H65A C65 H65B 107.9 . . ?
C66 C65 C44 112.3(3) . . ?
C66 C65 H65A 109.1 . . ?
C66 C65 H65B 109.1 . . ?
C65 C66 H66A 109.0 . . ?
C65 C66 H66B 109.0 . . ?
C65 C66 C68 112.8(3) . . ?
H66A C66 H66B 107.8 . . ?
C68 C66 H66A 109.0 . . ?
C68 C66 H66B 109.0 . . ?
C31 C67 C33 121.4(3) . . ?
C31 C67 H67 119.3 . . ?
C33 C67 H67 119.3 . . ?
C52 C68 C66 108.7(3) . . ?
C52 C68 H68A 110.0 . . ?
C52 C68 H68B 110.0 . . ?
C66 C68 H68A 110.0 . . ?
C66 C68 H68B 110.0 . . ?
H68A C68 H68B 108.3 . . ?
C36 C69 H69A 110.3 . . ?
C36 C69 H69B 110.3 . . ?
C36 C69 C73 107.0(3) . . ?
H69A C69 H69B 108.6 . . ?
C73 C69 H69A 110.3 . . ?
C73 C69 H69B 110.3 . . ?
C1A C70 H70 119.4 . . ?
C1A C70 C84 121.3(3) . . ?
C84 C70 H70 119.4 . . ?
N12 C71 C25 103.0(2) . . ?
N12 C71 C62 118.8(3) . . ?
N12 C71 H71 108.3 . . ?
C25 C71 C62 109.9(3) . . ?
C25 C71 H71 108.3 . . ?
C62 C71 H71 108.3 . . ?
C69 C73 H73A 108.7 . . ?
C69 C73 H73B 108.7 . . ?
H73A C73 H73B 107.6 . . ?
C77 C73 C69 114.1(3) . . ?
C77 C73 H73A 108.7 . . ?
C77 C73 H73B 108.7 . . ?
C26 C74 H74 119.7 . . ?
C26 C74 C80 120.5(3) . . ?
C80 C74 H74 119.7 . . ?
C43 C76 C46 121.3(3) . . ?
C43 C76 H76 119.3 . . ?
C46 C76 H76 119.3 . . ?
C55 C77 H77A 109.1 . . ?
C55 C77 H77B 109.1 . . ?
C73 C77 C55 112.3(3) . . ?
C73 C77 H77A 109.1 . . ?
C73 C77 H77B 109.1 . . ?
H77A C77 H77B 107.9 . . ?
C25 C78 H78A 110.2 . . ?
C25 C78 H78B 110.2 . . ?
C25 C78 C79 107.4(3) . . ?
H78A C78 H78B 108.5 . . ?
C79 C78 H78A 110.2 . . ?
C79 C78 H78B 110.2 . . ?
C78 C79 H79A 109.1 . . ?
C78 C79 H79B 109.1 . . ?
C78 C79 C87 112.6(3) . . ?
H79A C79 H79B 107.8 . . ?
C87 C79 H79A 109.1 . . ?
C87 C79 H79B 109.1 . . ?
C20 C80 C74 121.4(3) . . ?
C20 C80 H80 119.3 . . ?
C74 C80 H80 119.3 . . ?
N10 C83 C20 115.1(3) . . ?
N10 C83 H83A 108.5 . . ?
N10 C83 H83B 108.5 . . ?
C20 C83 H83A 108.5 . . ?
C20 C83 H83B 108.5 . . ?
H83A C83 H83B 107.5 . . ?
C13 C84 C70 120.6(3) . . ?
C13 C84 H84 119.7 . . ?
C70 C84 H84 119.7 . . ?
C62 C87 C79 113.3(3) . . ?
C62 C87 H87A 108.9 . . ?
C62 C87 H87B 108.9 . . ?
C79 C87 H87A 108.9 . . ?
C79 C87 H87B 108.9 . . ?
H87A C87 H87B 107.7 . . ?
N12 C89 C46 116.1(3) . . ?
N12 C89 H89A 108.3 . . ?
N12 C89 H89B 108.3 . . ?
C46 C89 H89A 108.3 . . ?
C46 C89 H89B 108.3 . . ?
H89A C89 H89B 107.4 . . ?
N10 C90 N12 108.4(3) . . ?
N10 C90 H90A 110.0 . . ?
N10 C90 H90B 110.0 . . ?
N12 C90 H90A 110.0 . . ?
N12 C90 H90B 110.0 . . ?
H90A C90 H90B 108.4 . . ?
C1AA C2AA H2AA 90.6 . . ?
C1AA C2AA C1B 119(2) . . ?
C1AA C2AA Cl3A 120.6(15) . . ?
C1B C2AA H2AA 90.6 . . ?
C1B C2AA Cl3A 120.8(19) . . ?
Cl3A C2AA H2AA 90.6 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C1AA C0AA H0AA 109.5 . . ?
C1AA C0AA H0AB 109.5 . . ?
C1AA C0AA H0AC 109.5 . . ?
C2AA C1AA C0AA 116(2) . . ?
C2AA C1AA H1AA 108.4 . . ?
C2AA C1AA H1AB 108.4 . . ?
C0AA C1AA H1AA 108.4 . . ?
C0AA C1AA H1AB 108.4 . . ?
H1AA C1AA H1AB 107.5 . . ?
C2AA C1B H1BA 109.5 . . ?
C2AA C1B H1BB 109.5 . . ?
C2AA C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 C96 C98 C1 -71(2) . . . . ?
C91 C100 C101 C92 161.3(12) . . . . ?
C91 C100 C101 Cl3B 14.3(15) . . . . ?
C94 C95 C97 Cl2 74.5(10) . . . . ?
C94 C95 C97 C93 -174.1(8) . . . . ?
C99 C96 C98 C1 167(2) . . . . ?
C103 C104 C105 Cl4 -85.6(17) . . . . ?
C103 C104 C105 C106 153(2) . . . . ?
N1 C37 C49 N6 -45.0(3) . . . . ?
N1 C37 C49 C22 -169.9(2) . . . . ?
N4 C21 C35 C39 -175.0(3) . . . . ?
N7 C16 C21 N4 -43.4(3) . . . . ?
N7 C16 C21 C35 -168.4(3) . . . . ?
N7 C16 C32 C81 -176.6(3) . . . . ?
N11 C51 C53 N5 -43.6(3) . . . . ?
N11 C51 C53 C30 -169.3(2) . . . . ?
C2 C5 C54 C24 -0.1(5) . . . . ?
C2 C17 C29 C24 0.0(5) . . . . ?
C3 C11 C48 N5 -16.0(5) . . . . ?
C5 C2 C17 C29 0.8(5) . . . . ?
C5 C2 C64 N11 149.1(3) . . . . ?
C7 C15 C38 C47 1.6(5) . . . . ?
C7 C28 C41 C47 0.2(5) . . . . ?
C10 C11 C48 N5 165.9(3) . . . . ?
C11 C3 C56 C9 0.4(5) . . . . ?
C11 C10 C42 C9 0.6(5) . . . . ?
C15 C7 C18 N6 -26.5(4) . . . . ?
C15 C7 C28 C41 -0.8(5) . . . . ?
C15 C38 C47 C41 -2.2(5) . . . . ?
C15 C38 C47 C59 176.1(3) . . . . ?
C16 N7 C82 C24 176.8(3) . . . . ?
C16 N7 C88 N4 -18.7(6) . . . . ?
C16 C21 C35 C39 -59.3(3) . . . . ?
C16 C32 C81 C39 53.6(4) . . . . ?
C17 C2 C5 C54 -0.7(4) . . . . ?
C17 C2 C64 N11 -33.3(4) . . . . ?
C18 N6 C49 C22 -81.7(4) . . . . ?
C18 N6 C49 C37 158.3(3) . . . . ?
C18 N6 C72 N1 -136.6(3) . . . . ?
C18 C7 C15 C38 -177.3(3) . . . . ?
C18 C7 C28 C41 176.4(3) . . . . ?
C21 N4 C59 C47 173.0(3) . . . . ?
C21 N4 C88 N7 -9.1(6) . . . . ?
C21 C16 C32 C81 -60.3(3) . . . . ?
C21 C35 C39 C81 53.1(4) . . . . ?
C27 C37 C49 N6 -170.3(3) . . . . ?
C27 C37 C49 C22 64.9(3) . . . . ?
C27 C60 C63 C22 -54.2(4) . . . . ?
C28 C7 C15 C38 -0.1(5) . . . . ?
C28 C7 C18 N6 156.4(3) . . . . ?
C28 C41 C47 C38 1.3(5) . . . . ?
C28 C41 C47 C59 -177.0(3) . . . . ?
C29 C24 C54 C5 0.9(5) . . . . ?
C29 C24 C82 N7 147.4(3) . . . . ?
C32 C16 C21 N4 -169.1(3) . . . . ?
C32 C16 C21 C35 65.9(3) . . . . ?
C35 C39 C81 C32 -52.3(4) . . . . ?
C37 N1 C57 C9 177.0(3) . . . . ?
C37 N1 C72 N6 -17.6(4) . . . . ?
C37 C27 C60 C63 53.9(4) . . . . ?
C38 C47 C59 N4 147.9(3) . . . . ?
C41 C47 C59 N4 -33.8(5) . . . . ?
C42 C9 C56 C3 -1.3(5) . . . . ?
C42 C9 C57 N1 -55.2(4) . . . . ?
C42 C10 C11 C3 -1.5(5) . . . . ?
C42 C10 C11 C48 176.8(3) . . . . ?
C48 N5 C53 C30 -75.4(3) . . . . ?
C48 N5 C53 C51 163.6(3) . . . . ?
C48 N5 C85 N11 -147.2(3) . . . . ?
C49 N6 C18 C7 165.4(3) . . . . ?
C49 N6 C72 N1 -11.3(4) . . . . ?
C49 C22 C63 C60 55.8(4) . . . . ?
C50 C51 C53 N5 -169.7(2) . . . . ?
C50 C51 C53 C30 64.6(3) . . . . ?
C50 C75 C86 C30 -53.0(4) . . . . ?
C51 N11 C64 C2 167.4(3) . . . . ?
C51 N11 C85 N5 -0.6(4) . . . . ?
C51 C50 C75 C86 53.7(4) . . . . ?
C53 N5 C48 C11 174.3(3) . . . . ?
C53 N5 C85 N11 -27.0(4) . . . . ?
C53 C30 C86 C75 53.4(4) . . . . ?
C54 C24 C29 C17 -0.8(5) . . . . ?
C54 C24 C82 N7 -35.3(5) . . . . ?
C56 C3 C11 C10 0.9(5) . . . . ?
C56 C3 C11 C48 -177.1(3) . . . . ?
C56 C9 C42 C10 0.8(5) . . . . ?
C56 C9 C57 N1 125.5(3) . . . . ?
C57 N1 C37 C27 -78.1(4) . . . . ?
C57 N1 C37 C49 161.4(3) . . . . ?
C57 N1 C72 N6 -141.4(3) . . . . ?
C57 C9 C42 C10 -178.6(3) . . . . ?
C57 C9 C56 C3 178.1(3) . . . . ?
C59 N4 C21 C16 155.9(3) . . . . ?
C59 N4 C21 C35 -83.7(4) . . . . ?
C59 N4 C88 N7 -132.2(4) . . . . ?
C60 C27 C37 N1 -174.3(3) . . . . ?
C60 C27 C37 C49 -58.8(4) . . . . ?
C63 C22 C49 N6 -176.2(3) . . . . ?
C63 C22 C49 C37 -61.0(3) . . . . ?
C64 N11 C51 C50 -86.7(3) . . . . ?
C64 N11 C51 C53 151.5(3) . . . . ?
C64 N11 C85 N5 -125.3(3) . . . . ?
C64 C2 C5 C54 176.9(3) . . . . ?
C64 C2 C17 C29 -176.8(3) . . . . ?
C72 N1 C37 C27 159.0(3) . . . . ?
C72 N1 C37 C49 38.5(3) . . . . ?
C72 N1 C57 C9 -64.0(4) . . . . ?
C72 N6 C18 C7 -74.4(3) . . . . ?
C72 N6 C49 C22 154.5(3) . . . . ?
C72 N6 C49 C37 34.5(3) . . . . ?
C75 C50 C51 N11 -176.4(3) . . . . ?
C75 C50 C51 C53 -59.6(3) . . . . ?
C82 N7 C16 C21 159.6(3) . . . . ?
C82 N7 C16 C32 -79.4(4) . . . . ?
C82 N7 C88 N4 -140.0(4) . . . . ?
C82 C24 C29 C17 176.5(4) . . . . ?
C82 C24 C54 C5 -176.4(3) . . . . ?
C85 N5 C48 C11 -71.2(4) . . . . ?
C85 N5 C53 C30 164.2(3) . . . . ?
C85 N5 C53 C51 43.2(3) . . . . ?
C85 N11 C51 C50 148.9(3) . . . . ?
C85 N11 C51 C53 27.1(3) . . . . ?
C85 N11 C64 C2 -72.0(4) . . . . ?
C86 C30 C53 N5 -174.4(3) . . . . ?
C86 C30 C53 C51 -58.4(3) . . . . ?
C88 N4 C21 C16 31.9(4) . . . . ?
C88 N4 C21 C35 152.3(4) . . . . ?
C88 N4 C59 C47 -67.8(4) . . . . ?
C88 N7 C16 C21 38.0(4) . . . . ?
C88 N7 C16 C32 159.0(4) . . . . ?
C88 N7 C82 C24 -66.5(5) . . . . ?
N2 C23 C26 C19 142.7(3) . . . . ?
N2 C23 C26 C74 -40.6(4) . . . . ?
N3 C8 C13 C34 -28.7(4) . . . . ?
N3 C8 C13 C84 150.8(3) . . . . ?
N3 C45 C52 N8 -46.4(3) . . . . ?
N3 C45 C52 C68 -170.4(3) . . . . ?
N8 C52 C68 C66 -171.0(3) . . . . ?
N9 C36 C58 N2 -43.7(3) . . . . ?
N9 C36 C58 C55 -170.0(2) . . . . ?
N9 C36 C69 C73 -172.4(3) . . . . ?
N10 C25 C71 N12 -39.4(3) . . . . ?
N10 C25 C71 C62 -166.9(3) . . . . ?
N10 C25 C78 C79 -179.2(3) . . . . ?
C4 C19 C26 C23 176.3(3) . . . . ?
C4 C19 C26 C74 -0.5(5) . . . . ?
C4 C20 C80 C74 -1.0(6) . . . . ?
C4 C20 C83 N10 -21.9(5) . . . . ?
C6 N2 C23 C26 -83.4(3) . . . . ?
C6 N2 C58 C36 23.3(3) . . . . ?
C6 N2 C58 C55 146.2(3) . . . . ?
C6 N9 C36 C58 46.7(3) . . . . ?
C6 N9 C36 C69 166.6(3) . . . . ?
C6 N9 C40 C1A -62.1(4) . . . . ?
C8 N3 C12 N8 -144.4(2) . . . . ?
C8 N3 C45 C44 -74.2(3) . . . . ?
C8 N3 C45 C52 164.1(2) . . . . ?
C8 C13 C34 C14 -179.5(3) . . . . ?
C8 C13 C84 C70 178.5(3) . . . . ?
C12 N3 C8 C13 -64.3(3) . . . . ?
C12 N3 C45 C44 163.7(3) . . . . ?
C12 N3 C45 C52 42.1(3) . . . . ?
C12 N8 C52 C45 33.1(3) . . . . ?
C12 N8 C52 C68 153.4(3) . . . . ?
C12 N8 C61 C31 -80.3(3) . . . . ?
C14 C1A C40 N9 135.9(3) . . . . ?
C14 C1A C70 C84 0.4(5) . . . . ?
C19 C4 C20 C80 1.7(5) . . . . ?
C19 C4 C20 C83 -176.9(3) . . . . ?
C19 C26 C74 C80 1.2(5) . . . . ?
C1A C14 C34 C13 0.7(5) . . . . ?
C1A C70 C84 C13 1.3(6) . . . . ?
C20 C4 C19 C26 -1.0(5) . . . . ?
C23 N2 C6 N9 -117.6(3) . . . . ?
C23 N2 C58 C36 147.1(3) . . . . ?
C23 N2 C58 C55 -90.1(3) . . . . ?
C23 C26 C74 C80 -175.6(3) . . . . ?
C25 N10 C83 C20 172.4(3) . . . . ?
C25 N10 C90 N12 0.7(5) . . . . ?
C25 C78 C79 C87 53.6(4) . . . . ?
C26 C74 C80 C20 -0.5(6) . . . . ?
C31 C43 C76 C46 2.6(5) . . . . ?
C33 C46 C76 C43 -4.4(5) . . . . ?
C33 C46 C89 N12 -64.5(5) . . . . ?
C34 C13 C84 C70 -2.0(5) . . . . ?
C34 C14 C1A C40 179.1(3) . . . . ?
C34 C14 C1A C70 -1.4(5) . . . . ?
C36 N9 C6 N2 -33.2(3) . . . . ?
C36 N9 C40 C1A -177.1(3) . . . . ?
C36 C69 C73 C77 53.5(4) . . . . ?
C40 N9 C6 N2 -155.6(3) . . . . ?
C40 N9 C36 C58 167.8(3) . . . . ?
C40 N9 C36 C69 -72.3(4) . . . . ?
C40 C1A C70 C84 180.0(3) . . . . ?
C43 C31 C61 N8 -15.3(5) . . . . ?
C43 C31 C67 C33 -3.4(5) . . . . ?
C44 C45 C52 N8 -172.5(2) . . . . ?
C44 C45 C52 C68 63.4(3) . . . . ?
C44 C65 C66 C68 -54.0(4) . . . . ?
C45 N3 C8 C13 178.7(3) . . . . ?
C45 N3 C12 N8 -21.8(3) . . . . ?
C45 C44 C65 C66 55.9(4) . . . . ?
C45 C52 C68 C66 -56.5(3) . . . . ?
C46 C33 C67 C31 1.6(5) . . . . ?
C52 N8 C12 N3 -7.8(3) . . . . ?
C52 N8 C61 C31 155.5(3) . . . . ?
C58 N2 C6 N9 5.6(3) . . . . ?
C58 N2 C23 C26 157.1(3) . . . . ?
C58 C36 C69 C73 -57.9(4) . . . . ?
C58 C55 C77 C73 53.6(4) . . . . ?
C61 N8 C12 N3 -136.9(2) . . . . ?
C61 N8 C52 C45 161.5(3) . . . . ?
C61 N8 C52 C68 -78.3(4) . . . . ?
C61 C31 C43 C76 -176.6(3) . . . . ?
C61 C31 C67 C33 174.5(3) . . . . ?
C65 C44 C45 N3 -176.8(2) . . . . ?
C65 C44 C45 C52 -60.5(3) . . . . ?
C65 C66 C68 C52 52.5(4) . . . . ?
C67 C31 C43 C76 1.3(5) . . . . ?
C67 C31 C61 N8 166.8(3) . . . . ?
C67 C33 C46 C76 2.3(5) . . . . ?
C67 C33 C46 C89 -174.7(3) . . . . ?
C69 C36 C58 N2 -169.0(3) . . . . ?
C69 C36 C58 C55 64.7(3) . . . . ?
C69 C73 C77 C55 -53.3(4) . . . . ?
C70 C1A C40 N9 -43.6(4) . . . . ?
C71 N12 C89 C46 -170.2(3) . . . . ?
C71 N12 C90 N10 -25.4(5) . . . . ?
C71 C25 C78 C79 -61.6(4) . . . . ?
C71 C62 C87 C79 52.3(4) . . . . ?
C76 C46 C89 N12 118.6(4) . . . . ?
C77 C55 C58 N2 -178.1(3) . . . . ?
C77 C55 C58 C36 -59.9(3) . . . . ?
C78 C25 C71 N12 -165.7(3) . . . . ?
C78 C25 C71 C62 66.8(3) . . . . ?
C78 C79 C87 C62 -51.4(4) . . . . ?
C80 C20 C83 N10 159.6(3) . . . . ?
C83 N10 C25 C71 149.1(3) . . . . ?
C83 N10 C25 C78 -89.0(4) . . . . ?
C83 N10 C90 N12 -123.2(4) . . . . ?
C83 C20 C80 C74 177.6(4) . . . . ?
C84 C13 C34 C14 1.0(5) . . . . ?
C87 C62 C71 N12 -177.3(3) . . . . ?
C87 C62 C71 C25 -59.2(4) . . . . ?
C89 N12 C71 C25 158.5(3) . . . . ?
C89 N12 C71 C62 -79.9(4) . . . . ?
C89 N12 C90 N10 -144.6(4) . . . . ?
C89 C46 C76 C43 172.7(3) . . . . ?
C90 N10 C25 C71 23.6(4) . . . . ?
C90 N10 C25 C78 145.5(4) . . . . ?
C90 N10 C83 C20 -66.8(5) . . . . ?
C90 N12 C71 C25 39.6(4) . . . . ?
C90 N12 C71 C62 161.2(4) . . . . ?
C90 N12 C89 C46 -56.5(5) . . . . ?
C1B C2AA C1AA C0AA -110(4) . . . . ?
Cl3A C2AA C1AA C0AA 68(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
