#------------------------------------------------------------------------------
#$Date: 2024-09-06 02:54:22 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294480 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/20/1572059.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1572059
loop_
_publ_author_name
'Cheng, Jun'
'Yang, Liuqing'
'Wang, Ruiyao'
'Wisner, James A.'
'Ding, Zhifeng'
'Wang, Hong-Bo'
_publ_section_title
;
 Intensified electrochemiluminescence and photoluminescence via
 supramolecular anion recognition interactions.
;
_journal_issue                   31
_journal_name_full               'Chemical science'
_journal_page_first              12291
_journal_page_last               12300
_journal_paper_doi               10.1039/d4sc03338h
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C28.75 H27.5 Cl1.5 N4 O2'
_chemical_formula_weight         514.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2024-05-22 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.9050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   20.4511(4)
_cell_length_b                   20.4148(4)
_cell_length_c                   25.8502(6)
_cell_measurement_reflns_used    9721
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      74.57
_cell_measurement_theta_min      3.07
_cell_volume                     10714.3(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker PHOTON II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            124927
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.884
_diffrn_reflns_theta_min         3.390
_exptl_absorpt_coefficient_mu    1.981
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.5563
_exptl_absorpt_correction_type   'Empirical (Bruker SADABS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       block
_exptl_crystal_F_000             4312
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.22(3)
_refine_ls_extinction_coef       0.00015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1304
_refine_ls_number_reflns         21774
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0585
_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)+(0.0951P)²+8.0058P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1557
_refine_ls_wR_factor_ref         0.1731
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                18081
_reflns_number_total             21774
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc03338h2.cif
_cod_data_source_block           rw2132
_cod_depositor_comments          'Adding full bibliography for 1572059.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C28.75 H27.50 Cl1.50 N4 O2'
_cod_database_code               1572059
_shelx_shelxl_version_number     2016/6
_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. 
;
_shelx_estimated_absorpt_t_min   0.755
_shelx_estimated_absorpt_t_max   0.827
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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 0.53201(13) 0.85713(16) 0.03895(13) 0.0490(7) Uani 1 1 d . . . . .
O2 O 0.34977(16) 0.91420(17) -0.07428(14) 0.0573(8) Uani 1 1 d . . . . .
O3 O 0.28308(15) 0.39256(14) 0.53658(13) 0.0463(7) Uani 1 1 d . . . . .
O4 O 0.32356(17) 0.56210(16) 0.42781(14) 0.0565(8) Uani 1 1 d . . . . .
O5 O 0.71016(15) 0.45429(14) 0.45579(13) 0.0481(7) Uani 1 1 d . . . . .
O6 O 0.66584(17) 0.28939(17) 0.56807(14) 0.0554(8) Uani 1 1 d . . . . .
O7 O 0.64503(17) 0.76208(17) 0.56742(14) 0.0555(8) Uani 1 1 d . . . . .
O8 O 0.45940(14) 0.70241(15) 0.45878(12) 0.0467(7) Uani 1 1 d . . . . .
N1 N 0.44742(17) 0.89923(18) -0.01990(15) 0.0453(8) Uani 1 1 d . . . . .
N2 N 0.35145(15) 0.72468(16) 0.01706(14) 0.0393(7) Uani 1 1 d . . . . .
H2A H 0.331298 0.689816 0.025059 0.047 Uiso 1 1 calc R U . . .
N3 N 0.51415(16) 0.72245(18) 0.09798(15) 0.0447(8) Uani 1 1 d . . . . .
H3A H 0.535702 0.754613 0.086797 0.054 Uiso 1 1 calc R U . . .
N4 N 0.24329(17) 0.81407(17) -0.08529(14) 0.0434(8) Uani 1 1 d . . . . .
H4A H 0.266978 0.847207 -0.091742 0.052 Uiso 1 1 calc R U . . .
N5 N 0.31638(17) 0.47033(17) 0.47965(15) 0.0445(8) Uani 1 1 d . . . . .
N6 N 0.14901(16) 0.57059(16) 0.52063(14) 0.0407(7) Uani 1 1 d . . . . .
H6A H 0.115670 0.591678 0.529446 0.049 Uiso 1 1 calc R U . . .
N7 N 0.16285(19) 0.41733(18) 0.59899(15) 0.0470(8) Uani 1 1 d . . . . .
H7A H 0.192537 0.394585 0.586311 0.056 Uiso 1 1 calc R U . . .
N8 N 0.2178(2) 0.66628(19) 0.41820(17) 0.0553(9) Uani 1 1 d . . . . .
H8B H 0.249851 0.642205 0.410738 0.066 Uiso 1 1 calc R U . . .
N9 N 0.67534(17) 0.37961(17) 0.51467(15) 0.0443(8) Uani 1 1 d . . . . .
N10 N 0.84209(16) 0.27411(16) 0.47765(14) 0.0392(7) Uani 1 1 d . . . . .
H10M H 0.875349 0.252174 0.469650 0.047 Uiso 1 1 calc R U . . .
N11 N 0.83374(19) 0.42565(17) 0.39695(15) 0.0480(8) Uani 1 1 d . . . . .
H11I H 0.804018 0.449459 0.408566 0.058 Uiso 1 1 calc R U . . .
N12 N 0.76634(17) 0.18269(17) 0.57951(15) 0.0436(8) Uani 1 1 d . . . . .
H12B H 0.734093 0.207547 0.585377 0.052 Uiso 1 1 calc R U . . .
N13 N 0.54547(17) 0.74623(17) 0.51517(15) 0.0438(8) Uani 1 1 d . . . . .
N14 N 0.64328(15) 0.57452(16) 0.47353(13) 0.0379(7) Uani 1 1 d . . . . .
H14A H 0.663770 0.540461 0.464324 0.045 Uiso 1 1 calc R U . . .
N15 N 0.75254(17) 0.66260(18) 0.57543(15) 0.0448(8) Uani 1 1 d . . . . .
H15A H 0.729388 0.696423 0.581135 0.054 Uiso 1 1 calc R U . . .
N16 N 0.47819(17) 0.56961(19) 0.39645(15) 0.0466(8) Uani 1 1 d . . . . .
H16B H 0.455234 0.598246 0.410713 0.056 Uiso 1 1 calc R U . . .
C1 C 0.47645(19) 0.8526(2) 0.01478(17) 0.0413(9) Uani 1 1 d . . . . .
C2 C 0.42764(18) 0.80075(19) 0.01488(17) 0.0399(8) Uani 1 1 d . . . . .
C3 C 0.41414(18) 0.74233(19) 0.03892(16) 0.0371(8) Uani 1 1 d . . . . .
C4 C 0.3844(2) 0.8810(2) -0.04301(17) 0.0438(9) Uani 1 1 d . . . . .
C5 C 0.37282(18) 0.8176(2) -0.02054(17) 0.0400(8) Uani 1 1 d . . . . .
C6 C 0.32562(18) 0.76994(19) -0.01900(16) 0.0381(8) Uani 1 1 d . . . . .
C7 C 0.45108(19) 0.7047(2) 0.07892(17) 0.0396(8) Uani 1 1 d . . . . .
C8 C 0.4331(2) 0.6508(2) 0.1060(2) 0.0487(10) Uani 1 1 d . . . . .
H8A H 0.393072 0.628846 0.100535 0.058 Uiso 1 1 calc R U . . .
C9 C 0.4871(2) 0.6350(2) 0.14376(18) 0.0463(9) Uani 1 1 d . . . . .
C10 C 0.4989(3) 0.5866(2) 0.1827(2) 0.0595(12) Uani 1 1 d . . . . .
H10A H 0.466716 0.555895 0.187679 0.071 Uiso 1 1 calc R U . . .
C11 C 0.5579(3) 0.5855(3) 0.2129(2) 0.0648(13) Uani 1 1 d . . . . .
H11A H 0.565855 0.553851 0.238762 0.078 Uiso 1 1 calc R U . . .
C12 C 0.6070(3) 0.6311(3) 0.2059(2) 0.0671(14) Uani 1 1 d . . . . .
H12A H 0.646861 0.629157 0.227329 0.081 Uiso 1 1 calc R U . . .
C13 C 0.5981(2) 0.6788(3) 0.16819(19) 0.0567(12) Uani 1 1 d . . . . .
H13A H 0.631302 0.708452 0.163257 0.068 Uiso 1 1 calc R U . . .
C14 C 0.5374(2) 0.6807(2) 0.13780(17) 0.0433(9) Uani 1 1 d . . . . .
C15 C 0.26173(18) 0.7657(2) -0.04907(17) 0.0400(8) Uani 1 1 d . . . . .
C16 C 0.2112(2) 0.7204(2) -0.04966(18) 0.0423(9) Uani 1 1 d . . . . .
H16A H 0.211001 0.682933 -0.029248 0.051 Uiso 1 1 calc R U . . .
C17 C 0.15969(19) 0.7424(2) -0.08750(17) 0.0427(9) Uani 1 1 d . . . . .
C18 C 0.0957(2) 0.7201(2) -0.1049(2) 0.0524(11) Uani 1 1 d . . . . .
H18A H 0.080076 0.681381 -0.091920 0.063 Uiso 1 1 calc R U . . .
C19 C 0.0567(2) 0.7563(3) -0.1413(2) 0.0603(13) Uani 1 1 d . . . . .
H19A H 0.014113 0.742094 -0.152290 0.072 Uiso 1 1 calc R U . . .
C20 C 0.0793(2) 0.8139(3) -0.1621(2) 0.0600(13) Uani 1 1 d . . . . .
H20A H 0.051723 0.836960 -0.186924 0.072 Uiso 1 1 calc R U . . .
C21 C 0.1420(2) 0.8372(3) -0.14660(19) 0.0513(10) Uani 1 1 d . . . . .
H21A H 0.157253 0.875496 -0.160477 0.062 Uiso 1 1 calc R U . . .
C22 C 0.1813(2) 0.8009(2) -0.10924(17) 0.0424(9) Uani 1 1 d . . . . .
C23 C 0.4813(2) 0.9582(2) -0.0356(2) 0.0522(11) Uani 1 1 d . . . . .
H23A H 0.511326 0.973809 -0.006300 0.063 Uiso 1 1 calc R U . . .
H23B H 0.449051 0.992303 -0.045046 0.063 Uiso 1 1 calc R U . . .
C24 C 0.5193(2) 0.9449(3) -0.0811(2) 0.0575(12) Uani 1 1 d . . . . .
H24A H 0.488268 0.935383 -0.111604 0.069 Uiso 1 1 calc R U . . .
H24B H 0.546301 0.906239 -0.073493 0.069 Uiso 1 1 calc R U . . .
C25 C 0.5634(3) 1.0013(3) -0.0940(2) 0.0677(15) Uani 1 1 d . . . . .
H25A H 0.592921 1.012859 -0.063081 0.081 Uiso 1 1 calc R U . . .
H25B H 0.536432 1.039258 -0.104241 0.081 Uiso 1 1 calc R U . . .
C26 C 0.6039(3) 0.9834(4) -0.1378(3) 0.085(2) Uani 1 1 d . . . . .
H26A H 0.627470 0.942955 -0.128742 0.102 Uiso 1 1 calc R U . . .
H26B H 0.574236 0.975525 -0.169332 0.102 Uiso 1 1 calc R U . . .
C27 C 0.6527(4) 1.0351(5) -0.1486(4) 0.112(3) Uani 1 1 d . . . . .
H27A H 0.680422 1.046026 -0.116650 0.135 Uiso 1 1 calc R U . . .
H27B H 0.629416 1.074476 -0.161297 0.135 Uiso 1 1 calc R U . . .
C28 C 0.6961(5) 1.0102(7) -0.1899(5) 0.152(3) Uani 1 1 d . . . . .
H28A H 0.727060 1.043593 -0.196577 0.228 Uiso 1 1 calc R U . . .
H28B H 0.719476 0.971577 -0.177106 0.228 Uiso 1 1 calc R U . . .
H28C H 0.668577 0.999968 -0.221658 0.228 Uiso 1 1 calc R U . . .
C29 C 0.27544(19) 0.44517(19) 0.51419(16) 0.0387(8) Uani 1 1 d . . . . .
C30 C 0.22401(19) 0.49398(18) 0.51601(16) 0.0386(8) Uani 1 1 d . . . . .
C31 C 0.16980(19) 0.51037(19) 0.54111(17) 0.0389(8) Uani 1 1 d . . . . .
C32 C 0.2948(2) 0.5310(2) 0.45826(17) 0.0423(9) Uani 1 1 d . . . . .
C33 C 0.23516(19) 0.54505(19) 0.48179(17) 0.0393(8) Uani 1 1 d . . . . .
C34 C 0.18807(19) 0.59264(18) 0.48452(17) 0.0396(8) Uani 1 1 d . . . . .
C35 C 0.14018(19) 0.4776(2) 0.58105(17) 0.0416(9) Uani 1 1 d . . . . .
C36 C 0.0916(2) 0.4979(2) 0.6100(2) 0.0535(11) Uani 1 1 d . . . . .
H36A H 0.067256 0.536381 0.605405 0.064 Uiso 1 1 calc R U . . .
C37 C 0.0855(2) 0.4493(2) 0.6482(2) 0.0545(11) Uani 1 1 d . . . . .
C38 C 0.0461(3) 0.4420(3) 0.6887(3) 0.0788(18) Uani 1 1 d . . . . .
H38A H 0.015049 0.473705 0.694208 0.095 Uiso 1 1 calc R U . . .
C39 C 0.0538(4) 0.3883(4) 0.7197(3) 0.087(2) Uani 1 1 d . . . . .
H39A H 0.028213 0.384094 0.746916 0.104 Uiso 1 1 calc R U . . .
C40 C 0.0991(4) 0.3391(3) 0.7120(2) 0.0811(18) Uani 1 1 d . . . . .
H40A H 0.103440 0.303123 0.734208 0.097 Uiso 1 1 calc R U . . .
C41 C 0.1377(3) 0.3432(3) 0.6716(2) 0.0643(13) Uani 1 1 d . . . . .
H41A H 0.167060 0.310166 0.665484 0.077 Uiso 1 1 calc R U . . .
C42 C 0.1304(2) 0.3992(2) 0.64051(18) 0.0479(10) Uani 1 1 d . . . . .
C43 C 0.1778(2) 0.6523(2) 0.45577(18) 0.0444(9) Uani 1 1 d . . . . .
C44 C 0.1319(2) 0.7014(2) 0.4563(2) 0.0569(12) Uani 1 1 d . . . . .
H44A H 0.098681 0.703795 0.477837 0.068 Uiso 1 1 calc R U . . .
C45 C 0.1447(3) 0.7473(2) 0.4182(3) 0.0704(17) Uani 1 1 d . . . . .
C46 C 0.1174(4) 0.8082(3) 0.4001(3) 0.0935(16) Uani 1 1 d . . . . .
H46A H 0.081891 0.826756 0.414087 0.112 Uiso 1 1 calc R U . . .
C47 C 0.1469(5) 0.8396(3) 0.3596(4) 0.105(3) Uani 1 1 d . . . . .
H47A H 0.128795 0.878905 0.346465 0.126 Uiso 1 1 calc R U . . .
C48 C 0.1998(7) 0.8156(4) 0.3392(4) 0.125(4) Uani 1 1 d . . . . .
H48A H 0.217576 0.839328 0.313481 0.149 Uiso 1 1 calc R U . . .
C49 C 0.2276(5) 0.7572(3) 0.3555(3) 0.0935(16) Uani 1 1 d . . . . .
H49A H 0.263855 0.740159 0.341510 0.112 Uiso 1 1 calc R U . . .
C50 C 0.1988(3) 0.7245(2) 0.3943(2) 0.0678(15) Uani 1 1 d . . . . .
C51 C 0.3736(2) 0.4351(2) 0.4638(2) 0.0493(11) Uani 1 1 d . . . . .
H51A H 0.393444 0.408653 0.492683 0.059 Uiso 1 1 calc R U . . .
H51B H 0.406197 0.466592 0.455280 0.059 Uiso 1 1 calc R U . . .
C52 C 0.3540(3) 0.3913(2) 0.4170(2) 0.0549(12) Uani 1 1 d . . . . .
H52A H 0.317915 0.363287 0.424281 0.066 Uiso 1 1 calc R U . . .
H52B H 0.338356 0.418460 0.387219 0.066 Uiso 1 1 calc R U . . .
C53 C 0.4103(3) 0.3491(3) 0.4033(3) 0.0701(15) Uani 1 1 d . . . . .
H53A H 0.427811 0.323955 0.433649 0.084 Uiso 1 1 calc R U . . .
H53B H 0.445217 0.377059 0.393627 0.084 Uiso 1 1 calc R U . . .
C54 C 0.3883(4) 0.3020(4) 0.3581(3) 0.094(2) Uani 1 1 d . . . . .
H54A H 0.350056 0.277672 0.366155 0.113 Uiso 1 1 calc R U . . .
H54B H 0.375341 0.327308 0.326766 0.113 Uiso 1 1 calc R U . . .
C55 C 0.4420(6) 0.2540(6) 0.3477(6) 0.166(6) Uani 1 1 d . . . . .
H55A H 0.478557 0.278241 0.336446 0.200 Uiso 1 1 calc R U . . .
H55B H 0.457868 0.231800 0.379927 0.200 Uiso 1 1 calc R U . . .
C56 C 0.4198(9) 0.2053(8) 0.3083(9) 0.225(9) Uani 1 1 d . . . . .
H56A H 0.455652 0.176499 0.303424 0.337 Uiso 1 1 calc R U . . .
H56B H 0.384279 0.180461 0.319562 0.337 Uiso 1 1 calc R U . . .
H56C H 0.404977 0.226920 0.276063 0.337 Uiso 1 1 calc R U . . .
C57 C 0.7173(2) 0.40162(19) 0.47984(17) 0.0400(9) Uani 1 1 d . . . . .
C58 C 0.76788(19) 0.35219(19) 0.47974(17) 0.0384(8) Uani 1 1 d . . . . .
C59 C 0.82224(19) 0.33440(19) 0.45591(16) 0.0374(8) Uani 1 1 d . . . . .
C60 C 0.6957(2) 0.31883(19) 0.53724(17) 0.0401(8) Uani 1 1 d . . . . .
C61 C 0.7551(2) 0.30244(19) 0.51508(17) 0.0403(8) Uani 1 1 d . . . . .
C62 C 0.80170(19) 0.25410(19) 0.51357(16) 0.0374(8) Uani 1 1 d . . . . .
C63 C 0.85387(19) 0.36457(19) 0.41542(16) 0.0394(8) Uani 1 1 d . . . . .
C64 C 0.9019(2) 0.3423(2) 0.38824(19) 0.0499(10) Uani 1 1 d . . . . .
H64A H 0.924043 0.302612 0.393354 0.060 Uiso 1 1 calc R U . . .
C65 C 0.9126(2) 0.3904(2) 0.35059(18) 0.0499(10) Uani 1 1 d . . . . .
C66 C 0.9537(3) 0.3945(3) 0.3107(2) 0.0693(14) Uani 1 1 d . . . . .
H66A H 0.981971 0.360260 0.305067 0.083 Uiso 1 1 calc R U . . .
C67 C 0.9515(4) 0.4493(3) 0.2807(2) 0.0806(18) Uani 1 1 d . . . . .
H67A H 0.978863 0.452760 0.254579 0.097 Uiso 1 1 calc R U . . .
C68 C 0.9087(4) 0.5002(3) 0.2885(2) 0.0803(19) Uani 1 1 d . . . . .
H68A H 0.907989 0.537039 0.267239 0.096 Uiso 1 1 calc R U . . .
C69 C 0.8675(3) 0.4981(3) 0.3264(2) 0.0694(15) Uani 1 1 d . . . . .
H69A H 0.839509 0.532810 0.331488 0.083 Uiso 1 1 calc R U . . .
C70 C 0.8689(2) 0.4420(2) 0.35713(18) 0.0488(10) Uani 1 1 d . . . . .
C71 C 0.81019(19) 0.19506(19) 0.54383(17) 0.0388(8) Uani 1 1 d . . . . .
C72 C 0.8543(2) 0.1443(2) 0.54515(18) 0.0431(9) Uani 1 1 d . . . . .
H72A H 0.888641 0.140471 0.524825 0.052 Uiso 1 1 calc R U . . .
C73 C 0.8380(2) 0.0984(2) 0.58339(18) 0.0440(9) Uani 1 1 d . . . . .
C74 C 0.8622(2) 0.0373(2) 0.60158(19) 0.0517(10) Uani 1 1 d . . . . .
H74A H 0.898789 0.018881 0.588971 0.062 Uiso 1 1 calc R U . . .
C75 C 0.8313(3) 0.0052(2) 0.6381(2) 0.0582(12) Uani 1 1 d . . . . .
H75A H 0.847405 -0.035320 0.650133 0.070 Uiso 1 1 calc R U . . .
C76 C 0.7760(3) 0.0312(3) 0.6580(2) 0.0587(12) Uani 1 1 d . . . . .
H76A H 0.756227 0.007851 0.682821 0.070 Uiso 1 1 calc R U . . .
C77 C 0.7508(2) 0.0913(2) 0.64106(18) 0.0517(10) Uani 1 1 d . . . . .
H77A H 0.714032 0.109072 0.653841 0.062 Uiso 1 1 calc R U . . .
C78 C 0.7827(2) 0.12437(19) 0.60395(17) 0.0420(8) Uani 1 1 d . . . . .
C79 C 0.6170(2) 0.4145(2) 0.5272(2) 0.0497(10) Uani 1 1 d . . . . .
H79A H 0.584367 0.382863 0.535354 0.060 Uiso 1 1 calc R U . . .
H79B H 0.598333 0.439045 0.496821 0.060 Uiso 1 1 calc R U . . .
C80 C 0.6319(2) 0.4611(2) 0.5728(2) 0.0517(10) Uani 1 1 d . . . . .
H80A H 0.669148 0.488372 0.566943 0.062 Uiso 1 1 calc R U . . .
H80B H 0.644215 0.435897 0.604267 0.062 Uiso 1 1 calc R U . . .
C81 C 0.5736(2) 0.5051(2) 0.5809(2) 0.0549(11) Uani 1 1 d . . . . .
H81A H 0.558969 0.527677 0.548576 0.066 Uiso 1 1 calc R U . . .
H81B H 0.537466 0.478027 0.589590 0.066 Uiso 1 1 calc R U . . .
C82 C 0.5900(3) 0.5550(3) 0.6235(2) 0.0645(13) Uani 1 1 d . . . . .
H82A H 0.626986 0.581065 0.615018 0.077 Uiso 1 1 calc R U . . .
H82B H 0.604042 0.532070 0.655754 0.077 Uiso 1 1 calc R U . . .
C83 C 0.5340(4) 0.6010(3) 0.6324(3) 0.0824(19) Uani 1 1 d . . . . .
H83A H 0.519116 0.622883 0.599812 0.099 Uiso 1 1 calc R U . . .
H83B H 0.497609 0.575014 0.641900 0.099 Uiso 1 1 calc R U . . .
C84 C 0.5504(6) 0.6515(4) 0.6730(4) 0.114(3) Uani 1 1 d . . . . .
H84A H 0.512368 0.678098 0.675983 0.170 Uiso 1 1 calc R U . . .
H84B H 0.564019 0.630548 0.705834 0.170 Uiso 1 1 calc R U . . .
H84C H 0.585571 0.678518 0.663657 0.170 Uiso 1 1 calc R U . . .
C85 C 0.6098(2) 0.7284(2) 0.53679(17) 0.0411(9) Uani 1 1 d . . . . .
C86 C 0.62136(19) 0.66551(19) 0.51274(16) 0.0379(8) Uani 1 1 d . . . . .
C87 C 0.66966(18) 0.61924(19) 0.51031(16) 0.0369(8) Uani 1 1 d . . . . .
C88 C 0.51610(18) 0.69949(19) 0.48054(16) 0.0373(8) Uani 1 1 d . . . . .
C89 C 0.56593(18) 0.64848(18) 0.47821(16) 0.0366(8) Uani 1 1 d . . . . .
C90 C 0.57971(18) 0.59134(18) 0.45328(16) 0.0376(8) Uani 1 1 d . . . . .
C91 C 0.73373(19) 0.61390(19) 0.53980(16) 0.0388(8) Uani 1 1 d . . . . .
C92 C 0.7825(2) 0.5683(2) 0.54130(19) 0.0459(9) Uani 1 1 d . . . . .
H92A H 0.781927 0.530480 0.521181 0.055 Uiso 1 1 calc R U . . .
C93 C 0.8345(2) 0.5891(2) 0.57930(18) 0.0463(9) Uani 1 1 d . . . . .
C94 C 0.8972(2) 0.5643(3) 0.5983(2) 0.0597(12) Uani 1 1 d . . . . .
H94A H 0.912182 0.525124 0.585746 0.072 Uiso 1 1 calc R U . . .
C95 C 0.9356(3) 0.5994(3) 0.6358(2) 0.0677(14) Uani 1 1 d . . . . .
H95A H 0.977081 0.583472 0.648290 0.081 Uiso 1 1 calc R U . . .
C96 C 0.9141(3) 0.6585(3) 0.6559(2) 0.0694(15) Uani 1 1 d . . . . .
H96A H 0.941369 0.681000 0.681379 0.083 Uiso 1 1 calc R U . . .
C97 C 0.8531(3) 0.6833(3) 0.6382(2) 0.0606(13) Uani 1 1 d . . . . .
H97A H 0.838445 0.722331 0.651261 0.073 Uiso 1 1 calc R U . . .
C98 C 0.8140(2) 0.6486(2) 0.60036(18) 0.0469(10) Uani 1 1 d . . . . .
C99 C 0.54297(19) 0.55487(19) 0.41219(17) 0.0395(8) Uani 1 1 d . . . . .
C100 C 0.5629(2) 0.5072(2) 0.3804(2) 0.0521(11) Uani 1 1 d . . . . .
H10B H 0.604482 0.488109 0.382868 0.063 Uiso 1 1 calc R U . . .
C101 C 0.5083(2) 0.4922(2) 0.34273(19) 0.0503(10) Uani 1 1 d . . . . .
C102 C 0.4981(3) 0.4496(3) 0.2995(2) 0.0699(15) Uani 1 1 d . . . . .
H10C H 0.532199 0.423263 0.290674 0.084 Uiso 1 1 calc R U . . .
C103 C 0.4374(4) 0.4475(3) 0.2706(2) 0.0758(16) Uani 1 1 d . . . . .
H10D H 0.430316 0.419833 0.241844 0.091 Uiso 1 1 calc R U . . .
C104 C 0.3862(3) 0.4864(4) 0.2840(2) 0.0777(18) Uani 1 1 d . . . . .
H10E H 0.345181 0.483439 0.264291 0.093 Uiso 1 1 calc R U . . .
C105 C 0.3940(3) 0.5293(3) 0.3255(2) 0.0655(14) Uani 1 1 d . . . . .
H10F H 0.359547 0.555510 0.333706 0.079 Uiso 1 1 calc R U . . .
C106 C 0.4559(2) 0.5316(2) 0.35450(18) 0.0481(10) Uani 1 1 d . . . . .
C107 C 0.5126(2) 0.8052(2) 0.5307(2) 0.0497(10) Uani 1 1 d . . . . .
H10G H 0.481897 0.820360 0.501595 0.060 Uiso 1 1 calc R U . . .
H10H H 0.545168 0.839359 0.538968 0.060 Uiso 1 1 calc R U . . .
C108 C 0.4757(2) 0.7942(2) 0.5773(2) 0.0538(11) Uani 1 1 d . . . . .
H10I H 0.448461 0.755362 0.571216 0.065 Uiso 1 1 calc R U . . .
H10J H 0.507238 0.786024 0.607726 0.065 Uiso 1 1 calc R U . . .
C109 C 0.4324(3) 0.8513(3) 0.5886(2) 0.0637(14) Uani 1 1 d . . . . .
H10K H 0.460068 0.889067 0.598035 0.076 Uiso 1 1 calc R U . . .
H10L H 0.403685 0.862197 0.557123 0.076 Uiso 1 1 calc R U . . .
C110 C 0.3908(3) 0.8375(4) 0.6318(3) 0.0819(19) Uani 1 1 d . . . . .
H11B H 0.419775 0.830444 0.663922 0.098 Uiso 1 1 calc R U . . .
H11C H 0.366492 0.797204 0.623826 0.098 Uiso 1 1 calc R U . . .
C111 C 0.3416(5) 0.8922(5) 0.6409(4) 0.121(3) Uani 1 1 d . . . . .
H11D H 0.366038 0.930651 0.654122 0.145 Uiso 1 1 calc R U . . .
H11E H 0.316958 0.903825 0.607779 0.145 Uiso 1 1 calc R U . . .
C112 C 0.2947(5) 0.8740(8) 0.6778(5) 0.152(3) Uani 1 1 d . . . . .
H11F H 0.265632 0.910119 0.681707 0.228 Uiso 1 1 calc R U . . .
H11G H 0.269514 0.836665 0.664658 0.228 Uiso 1 1 calc R U . . .
H11H H 0.318635 0.863514 0.711040 0.228 Uiso 1 1 calc R U . . .
C113 C 0.8792(12) 0.1674(9) 0.2409(8) 0.132(3) Uani 0.674(7) 1 d . . P A 1
H11I H 0.901352 0.175016 0.210297 0.159 Uiso 0.674(7) 1 calc R U P A 1
H11J H 0.900495 0.130610 0.259761 0.159 Uiso 0.674(7) 1 calc R U P A 1
Cl1A Cl 0.8867(3) 0.2369(3) 0.2806(3) 0.153(2) Uani 0.674(7) 1 d . . P A 1
Cl2A Cl 0.7971(3) 0.1483(6) 0.2215(6) 0.158(3) Uani 0.674(7) 1 d . . P A 1
C114 C 0.8916(17) 0.184(2) 0.2437(11) 0.132(3) Uani 0.326(7) 1 d D . P A 2
H11K H 0.899345 0.225464 0.226606 0.159 Uiso 0.326(7) 1 calc R U P A 2
H11L H 0.927771 0.154886 0.239328 0.159 Uiso 0.326(7) 1 calc R U P A 2
Cl1B Cl 0.8868(6) 0.1978(7) 0.3107(5) 0.153(2) Uani 0.326(7) 1 d D . P A 2
Cl2B Cl 0.8201(9) 0.1514(15) 0.2173(14) 0.158(3) Uani 0.326(7) 1 d D . P A 2
C115 C 0.720(3) 0.5124(19) 0.2272(14) 0.132(3) Uani 0.243(5) 1 d D . P B 1
H11M H 0.678687 0.518030 0.205271 0.159 Uiso 0.243(5) 1 calc R U P B 1
H11N H 0.740864 0.555226 0.230475 0.159 Uiso 0.243(5) 1 calc R U P B 1
Cl3A Cl 0.7011(9) 0.4910(10) 0.2892(8) 0.184(3) Uani 0.243(5) 1 d D . P B 1
Cl4A Cl 0.7666(11) 0.4668(12) 0.1943(9) 0.215(3) Uani 0.243(5) 1 d D . P B 1
C116 C 0.7576(8) 0.4113(6) 0.2194(6) 0.132(3) Uani 0.757(5) 1 d D . P B 2
H11O H 0.764023 0.429224 0.185579 0.159 Uiso 0.757(5) 1 calc R U P B 2
H11P H 0.800613 0.407949 0.239603 0.159 Uiso 0.757(5) 1 calc R U P B 2
Cl3B Cl 0.7089(3) 0.4675(3) 0.2512(3) 0.184(3) Uani 0.757(5) 1 d D . P B 2
Cl4B Cl 0.7270(4) 0.3381(4) 0.2109(3) 0.215(3) Uani 0.757(5) 1 d D . P B 2
C117 C 0.6516(6) 0.1937(5) 0.7642(4) 0.132(3) Uani 1 1 d D . . . .
H11Q H 0.657679 0.170361 0.797072 0.159 Uiso 1 1 calc R U . . .
H11R H 0.628104 0.233915 0.769630 0.159 Uiso 1 1 calc R U . . .
Cl5 Cl 0.72698(19) 0.2134(2) 0.74719(17) 0.1797(15) Uani 1 1 d D . . . .
Cl6 Cl 0.60449(16) 0.14741(19) 0.72007(17) 0.1599(12) Uani 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C4 113.0(3) . . ?
C1 N1 C23 124.0(4) . . ?
C4 N1 C23 122.6(4) . . ?
C6 N2 C3 111.3(3) . . ?
C6 N2 H2A 124.3 . . ?
C3 N2 H2A 124.3 . . ?
C7 N3 C14 109.3(3) . . ?
C7 N3 H3A 125.3 . . ?
C14 N3 H3A 125.3 . . ?
C22 N4 C15 109.2(3) . . ?
C22 N4 H4A 125.4 . . ?
C15 N4 H4A 125.4 . . ?
C29 N5 C32 113.1(3) . . ?
C29 N5 C51 123.9(3) . . ?
C32 N5 C51 122.9(4) . . ?
C34 N6 C31 111.9(3) . . ?
C34 N6 H6A 124.0 . . ?
C31 N6 H6A 124.0 . . ?
C35 N7 C42 109.2(3) . . ?
C35 N7 H7A 125.4 . . ?
C42 N7 H7A 125.4 . . ?
C43 N8 C50 109.7(4) . . ?
C43 N8 H8B 125.1 . . ?
C50 N8 H8B 125.1 . . ?
C57 N9 C60 112.1(3) . . ?
C57 N9 C79 124.8(3) . . ?
C60 N9 C79 123.1(4) . . ?
C62 N10 C59 111.4(3) . . ?
C62 N10 H10M 124.3 . . ?
C59 N10 H10M 124.3 . . ?
C70 N11 C63 108.6(4) . . ?
C70 N11 H11I 125.7 . . ?
C63 N11 H11I 125.7 . . ?
C78 N12 C71 108.9(3) . . ?
C78 N12 H12B 125.6 . . ?
C71 N12 H12B 125.6 . . ?
C88 N13 C85 112.7(3) . . ?
C88 N13 C107 124.4(3) . . ?
C85 N13 C107 122.8(4) . . ?
C87 N14 C90 111.6(3) . . ?
C87 N14 H14A 124.2 . . ?
C90 N14 H14A 124.2 . . ?
C98 N15 C91 109.3(3) . . ?
C98 N15 H15A 125.4 . . ?
C91 N15 H15A 125.4 . . ?
C106 N16 C99 109.2(4) . . ?
C106 N16 H16B 125.4 . . ?
C99 N16 H16B 125.4 . . ?
O1 C1 N1 124.8(4) . . ?
O1 C1 C2 130.2(4) . . ?
N1 C1 C2 105.0(3) . . ?
C3 C2 C5 108.5(3) . . ?
C3 C2 C1 143.1(4) . . ?
C5 C2 C1 108.4(3) . . ?
N2 C3 C2 105.4(3) . . ?
N2 C3 C7 122.5(3) . . ?
C2 C3 C7 132.1(3) . . ?
O2 C4 N1 124.5(4) . . ?
O2 C4 C5 130.9(4) . . ?
N1 C4 C5 104.6(3) . . ?
C6 C5 C2 108.5(4) . . ?
C6 C5 C4 142.4(4) . . ?
C2 C5 C4 108.9(3) . . ?
N2 C6 C5 106.4(3) . . ?
N2 C6 C15 125.2(3) . . ?
C5 C6 C15 128.4(4) . . ?
N3 C7 C8 109.0(4) . . ?
N3 C7 C3 120.6(4) . . ?
C8 C7 C3 130.4(4) . . ?
C7 C8 C9 107.4(4) . . ?
C7 C8 H8A 126.3 . . ?
C9 C8 H8A 126.3 . . ?
C10 C9 C14 118.4(4) . . ?
C10 C9 C8 134.7(4) . . ?
C14 C9 C8 106.9(4) . . ?
C11 C10 C9 119.2(5) . . ?
C11 C10 H10A 120.4 . . ?
C9 C10 H10A 120.4 . . ?
C10 C11 C12 121.2(5) . . ?
C10 C11 H11A 119.4 . . ?
C12 C11 H11A 119.4 . . ?
C13 C12 C11 121.9(5) . . ?
C13 C12 H12A 119.0 . . ?
C11 C12 H12A 119.0 . . ?
C12 C13 C14 117.1(5) . . ?
C12 C13 H13A 121.5 . . ?
C14 C13 H13A 121.5 . . ?
N3 C14 C13 130.3(4) . . ?
N3 C14 C9 107.4(4) . . ?
C13 C14 C9 122.2(4) . . ?
N4 C15 C16 109.1(4) . . ?
N4 C15 C6 118.6(3) . . ?
C16 C15 C6 132.3(4) . . ?
C15 C16 C17 106.7(4) . . ?
C15 C16 H16A 126.7 . . ?
C17 C16 H16A 126.7 . . ?
C18 C17 C22 118.1(4) . . ?
C18 C17 C16 134.5(4) . . ?
C22 C17 C16 107.4(3) . . ?
C19 C18 C17 119.0(5) . . ?
C19 C18 H18A 120.5 . . ?
C17 C18 H18A 120.5 . . ?
C18 C19 C20 121.7(4) . . ?
C18 C19 H19A 119.1 . . ?
C20 C19 H19A 119.1 . . ?
C21 C20 C19 121.2(5) . . ?
C21 C20 H20A 119.4 . . ?
C19 C20 H20A 119.4 . . ?
C20 C21 C22 117.2(5) . . ?
C20 C21 H21A 121.4 . . ?
C22 C21 H21A 121.4 . . ?
N4 C22 C21 129.4(4) . . ?
N4 C22 C17 107.7(4) . . ?
C21 C22 C17 122.8(4) . . ?
N1 C23 C24 111.8(4) . . ?
N1 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
N1 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 C25 114.1(5) . . ?
C23 C24 H24A 108.7 . . ?
C25 C24 H24A 108.7 . . ?
C23 C24 H24B 108.7 . . ?
C25 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C24 C25 C26 111.7(6) . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C27 C26 C25 113.7(7) . . ?
C27 C26 H26A 108.8 . . ?
C25 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
C25 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C26 C27 C28 110.1(10) . . ?
C26 C27 H27A 109.6 . . ?
C28 C27 H27A 109.6 . . ?
C26 C27 H27B 109.6 . . ?
C28 C27 H27B 109.6 . . ?
H27A C27 H27B 108.2 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O3 C29 N5 125.1(3) . . ?
O3 C29 C30 129.8(4) . . ?
N5 C29 C30 105.1(3) . . ?
C31 C30 C33 108.3(3) . . ?
C31 C30 C29 143.2(4) . . ?
C33 C30 C29 108.4(3) . . ?
N6 C31 C30 105.1(3) . . ?
N6 C31 C35 123.8(3) . . ?
C30 C31 C35 131.1(4) . . ?
O4 C32 N5 124.1(4) . . ?
O4 C32 C33 131.5(4) . . ?
N5 C32 C33 104.4(3) . . ?
C34 C33 C30 108.9(4) . . ?
C34 C33 C32 142.0(4) . . ?
C30 C33 C32 109.0(3) . . ?
N6 C34 C33 105.7(3) . . ?
N6 C34 C43 124.8(4) . . ?
C33 C34 C43 129.5(4) . . ?
N7 C35 C36 108.7(4) . . ?
N7 C35 C31 120.6(3) . . ?
C36 C35 C31 130.6(4) . . ?
C35 C36 C37 107.3(4) . . ?
C35 C36 H36A 126.3 . . ?
C37 C36 H36A 126.3 . . ?
C38 C37 C42 118.1(5) . . ?
C38 C37 C36 134.4(5) . . ?
C42 C37 C36 107.4(4) . . ?
C39 C38 C37 119.4(6) . . ?
C39 C38 H38A 120.3 . . ?
C37 C38 H38A 120.3 . . ?
C38 C39 C40 121.9(6) . . ?
C38 C39 H39A 119.1 . . ?
C40 C39 H39A 119.1 . . ?
C41 C40 C39 120.8(6) . . ?
C41 C40 H40A 119.6 . . ?
C39 C40 H40A 119.6 . . ?
C40 C41 C42 117.0(6) . . ?
C40 C41 H41A 121.5 . . ?
C42 C41 H41A 121.5 . . ?
N7 C42 C41 129.9(5) . . ?
N7 C42 C37 107.3(4) . . ?
C41 C42 C37 122.8(5) . . ?
N8 C43 C44 108.8(4) . . ?
N8 C43 C34 118.8(4) . . ?
C44 C43 C34 132.4(5) . . ?
C43 C44 C45 107.1(5) . . ?
C43 C44 H44A 126.4 . . ?
C45 C44 H44A 126.4 . . ?
C44 C45 C50 108.0(4) . . ?
C44 C45 C46 135.7(7) . . ?
C50 C45 C46 116.3(7) . . ?
C45 C46 C47 117.0(8) . . ?
C45 C46 H46A 121.5 . . ?
C47 C46 H46A 121.5 . . ?
C48 C47 C46 123.7(7) . . ?
C48 C47 H47A 118.2 . . ?
C46 C47 H47A 118.2 . . ?
C47 C48 C49 121.2(9) . . ?
C47 C48 H48A 119.4 . . ?
C49 C48 H48A 119.4 . . ?
C48 C49 C50 116.4(9) . . ?
C48 C49 H49A 121.8 . . ?
C50 C49 H49A 121.8 . . ?
N8 C50 C49 128.1(6) . . ?
N8 C50 C45 106.4(5) . . ?
C49 C50 C45 125.5(6) . . ?
N5 C51 C52 111.5(4) . . ?
N5 C51 H51A 109.3 . . ?
C52 C51 H51A 109.3 . . ?
N5 C51 H51B 109.3 . . ?
C52 C51 H51B 109.3 . . ?
H51A C51 H51B 108.0 . . ?
C53 C52 C51 112.7(5) . . ?
C53 C52 H52A 109.1 . . ?
C51 C52 H52A 109.1 . . ?
C53 C52 H52B 109.1 . . ?
C51 C52 H52B 109.1 . . ?
H52A C52 H52B 107.8 . . ?
C52 C53 C54 111.9(6) . . ?
C52 C53 H53A 109.2 . . ?
C54 C53 H53A 109.2 . . ?
C52 C53 H53B 109.2 . . ?
C54 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
C55 C54 C53 112.7(8) . . ?
C55 C54 H54A 109.1 . . ?
C53 C54 H54A 109.1 . . ?
C55 C54 H54B 109.1 . . ?
C53 C54 H54B 109.1 . . ?
H54A C54 H54B 107.8 . . ?
C56 C55 C54 113.2(12) . . ?
C56 C55 H55A 108.9 . . ?
C54 C55 H55A 108.9 . . ?
C56 C55 H55B 108.9 . . ?
C54 C55 H55B 108.9 . . ?
H55A C55 H55B 107.8 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O5 C57 N9 124.0(4) . . ?
O5 C57 C58 130.2(4) . . ?
N9 C57 C58 105.8(3) . . ?
C59 C58 C61 108.7(3) . . ?
C59 C58 C57 142.9(4) . . ?
C61 C58 C57 108.3(4) . . ?
C58 C59 N10 105.3(3) . . ?
C58 C59 C63 132.0(4) . . ?
N10 C59 C63 122.6(3) . . ?
O6 C60 N9 123.9(4) . . ?
O6 C60 C61 131.0(4) . . ?
N9 C60 C61 105.1(3) . . ?
C62 C61 C58 108.4(4) . . ?
C62 C61 C60 142.8(4) . . ?
C58 C61 C60 108.7(3) . . ?
C61 C62 N10 106.3(3) . . ?
C61 C62 C71 128.7(4) . . ?
N10 C62 C71 125.0(3) . . ?
C64 C63 N11 109.2(4) . . ?
C64 C63 C59 130.9(4) . . ?
N11 C63 C59 119.9(3) . . ?
C63 C64 C65 107.8(4) . . ?
C63 C64 H64A 126.1 . . ?
C65 C64 H64A 126.1 . . ?
C70 C65 C66 119.2(5) . . ?
C70 C65 C64 106.5(4) . . ?
C66 C65 C64 134.3(5) . . ?
C67 C66 C65 119.0(6) . . ?
C67 C66 H66A 120.5 . . ?
C65 C66 H66A 120.5 . . ?
C66 C67 C68 120.7(6) . . ?
C66 C67 H67A 119.6 . . ?
C68 C67 H67A 119.6 . . ?
C69 C68 C67 122.2(5) . . ?
C69 C68 H68A 118.9 . . ?
C67 C68 H68A 118.9 . . ?
C68 C69 C70 117.5(6) . . ?
C68 C69 H69A 121.2 . . ?
C70 C69 H69A 121.2 . . ?
N11 C70 C69 130.8(5) . . ?
N11 C70 C65 108.0(4) . . ?
C69 C70 C65 121.2(5) . . ?
C72 C71 N12 108.8(4) . . ?
C72 C71 C62 133.1(4) . . ?
N12 C71 C62 118.1(3) . . ?
C71 C72 C73 107.8(4) . . ?
C71 C72 H72A 126.1 . . ?
C73 C72 H72A 126.1 . . ?
C74 C73 C78 118.4(4) . . ?
C74 C73 C72 135.4(4) . . ?
C78 C73 C72 106.1(4) . . ?
C75 C74 C73 118.9(4) . . ?
C75 C74 H74A 120.5 . . ?
C73 C74 H74A 120.5 . . ?
C74 C75 C76 122.3(4) . . ?
C74 C75 H75A 118.9 . . ?
C76 C75 H75A 118.9 . . ?
C77 C76 C75 120.5(5) . . ?
C77 C76 H76A 119.8 . . ?
C75 C76 H76A 119.8 . . ?
C76 C77 C78 117.3(4) . . ?
C76 C77 H77A 121.3 . . ?
C78 C77 H77A 121.3 . . ?
N12 C78 C77 128.9(4) . . ?
N12 C78 C73 108.4(4) . . ?
C77 C78 C73 122.7(4) . . ?
N9 C79 C80 112.7(4) . . ?
N9 C79 H79A 109.1 . . ?
C80 C79 H79A 109.1 . . ?
N9 C79 H79B 109.1 . . ?
C80 C79 H79B 109.1 . . ?
H79A C79 H79B 107.8 . . ?
C79 C80 C81 112.9(4) . . ?
C79 C80 H80A 109.0 . . ?
C81 C80 H80A 109.0 . . ?
C79 C80 H80B 109.0 . . ?
C81 C80 H80B 109.0 . . ?
H80A C80 H80B 107.8 . . ?
C82 C81 C80 112.8(5) . . ?
C82 C81 H81A 109.0 . . ?
C80 C81 H81A 109.0 . . ?
C82 C81 H81B 109.0 . . ?
C80 C81 H81B 109.0 . . ?
H81A C81 H81B 107.8 . . ?
C81 C82 C83 115.0(5) . . ?
C81 C82 H82A 108.5 . . ?
C83 C82 H82A 108.5 . . ?
C81 C82 H82B 108.5 . . ?
C83 C82 H82B 108.5 . . ?
H82A C82 H82B 107.5 . . ?
C84 C83 C82 115.3(7) . . ?
C84 C83 H83A 108.5 . . ?
C82 C83 H83A 108.5 . . ?
C84 C83 H83B 108.5 . . ?
C82 C83 H83B 108.5 . . ?
H83A C83 H83B 107.5 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O7 C85 N13 124.2(4) . . ?
O7 C85 C86 131.3(4) . . ?
N13 C85 C86 104.4(3) . . ?
C87 C86 C89 109.4(3) . . ?
C87 C86 C85 141.2(4) . . ?
C89 C86 C85 109.3(3) . . ?
C86 C87 N14 105.2(3) . . ?
C86 C87 C91 129.9(4) . . ?
N14 C87 C91 124.8(3) . . ?
O8 C88 N13 124.8(3) . . ?
O8 C88 C89 129.8(4) . . ?
N13 C88 C89 105.4(3) . . ?
C90 C89 C86 108.2(3) . . ?
C90 C89 C88 143.5(4) . . ?
C86 C89 C88 108.2(3) . . ?
C89 C90 N14 105.6(3) . . ?
C89 C90 C99 131.9(3) . . ?
N14 C90 C99 122.4(3) . . ?
C92 C91 N15 109.2(4) . . ?
C92 C91 C87 133.2(4) . . ?
N15 C91 C87 117.6(3) . . ?
C91 C92 C93 107.5(4) . . ?
C91 C92 H92A 126.3 . . ?
C93 C92 H92A 126.3 . . ?
C94 C93 C98 118.2(5) . . ?
C94 C93 C92 134.9(5) . . ?
C98 C93 C92 106.8(4) . . ?
C95 C94 C93 118.6(5) . . ?
C95 C94 H94A 120.7 . . ?
C93 C94 H94A 120.7 . . ?
C94 C95 C96 122.1(5) . . ?
C94 C95 H95A 118.9 . . ?
C96 C95 H95A 118.9 . . ?
C97 C96 C95 120.2(5) . . ?
C97 C96 H96A 119.9 . . ?
C95 C96 H96A 119.9 . . ?
C96 C97 C98 118.3(5) . . ?
C96 C97 H97A 120.8 . . ?
C98 C97 H97A 120.8 . . ?
N15 C98 C97 130.2(5) . . ?
N15 C98 C93 107.2(4) . . ?
C97 C98 C93 122.6(4) . . ?
C100 C99 N16 109.0(4) . . ?
C100 C99 C90 130.3(4) . . ?
N16 C99 C90 120.5(4) . . ?
C99 C100 C101 107.3(4) . . ?
C99 C100 H10B 126.3 . . ?
C101 C100 H10B 126.3 . . ?
C106 C101 C102 118.7(5) . . ?
C106 C101 C100 106.6(4) . . ?
C102 C101 C100 134.7(5) . . ?
C103 C102 C101 119.3(6) . . ?
C103 C102 H10C 120.4 . . ?
C101 C102 H10C 120.4 . . ?
C102 C103 C104 120.3(5) . . ?
C102 C103 H10D 119.8 . . ?
C104 C103 H10D 119.8 . . ?
C105 C104 C103 122.5(5) . . ?
C105 C104 H10E 118.8 . . ?
C103 C104 H10E 118.8 . . ?
C104 C105 C106 117.0(5) . . ?
C104 C105 H10F 121.5 . . ?
C106 C105 H10F 121.5 . . ?
N16 C106 C105 129.9(5) . . ?
N16 C106 C101 107.9(4) . . ?
C105 C106 C101 122.2(5) . . ?
N13 C107 C108 112.7(4) . . ?
N13 C107 H10G 109.1 . . ?
C108 C107 H10G 109.1 . . ?
N13 C107 H10H 109.1 . . ?
C108 C107 H10H 109.1 . . ?
H10G C107 H10H 107.8 . . ?
C109 C108 C107 113.4(5) . . ?
C109 C108 H10I 108.9 . . ?
C107 C108 H10I 108.9 . . ?
C109 C108 H10J 108.9 . . ?
C107 C108 H10J 108.9 . . ?
H10I C108 H10J 107.7 . . ?
C110 C109 C108 113.1(5) . . ?
C110 C109 H10K 109.0 . . ?
C108 C109 H10K 109.0 . . ?
C110 C109 H10L 109.0 . . ?
C108 C109 H10L 109.0 . . ?
H10K C109 H10L 107.8 . . ?
C109 C110 C111 114.4(7) . . ?
C109 C110 H11B 108.7 . . ?
C111 C110 H11B 108.7 . . ?
C109 C110 H11C 108.7 . . ?
C111 C110 H11C 108.7 . . ?
H11B C110 H11C 107.6 . . ?
C112 C111 C110 113.7(10) . . ?
C112 C111 H11D 108.8 . . ?
C110 C111 H11D 108.8 . . ?
C112 C111 H11E 108.8 . . ?
C110 C111 H11E 108.8 . . ?
H11D C111 H11E 107.7 . . ?
C111 C112 H11F 109.5 . . ?
C111 C112 H11G 109.5 . . ?
H11F C112 H11G 109.5 . . ?
C111 C112 H11H 109.5 . . ?
H11F C112 H11H 109.5 . . ?
H11G C112 H11H 109.5 . . ?
Cl2A C113 Cl1A 111.5(13) . . ?
Cl2A C113 H11I 109.3 . . ?
Cl1A C113 H11I 109.3 . . ?
Cl2A C113 H11J 109.3 . . ?
Cl1A C113 H11J 109.3 . . ?
H11I C113 H11J 108.0 . . ?
Cl2B C114 Cl1B 108(2) . . ?
Cl2B C114 H11K 110.1 . . ?
Cl1B C114 H11K 110.1 . . ?
Cl2B C114 H11L 110.1 . . ?
Cl1B C114 H11L 110.1 . . ?
H11K C114 H11L 108.4 . . ?
Cl4A C115 Cl3A 123(2) . . ?
Cl4A C115 H11M 106.7 . . ?
Cl3A C115 H11M 106.7 . . ?
Cl4A C115 H11N 106.7 . . ?
Cl3A C115 H11N 106.7 . . ?
H11M C115 H11N 106.6 . . ?
Cl4B C116 Cl3B 115.2(9) . . ?
Cl4B C116 H11O 108.5 . . ?
Cl3B C116 H11O 108.5 . . ?
Cl4B C116 H11P 108.5 . . ?
Cl3B C116 H11P 108.5 . . ?
H11O C116 H11P 107.5 . . ?
Cl6 C117 Cl5 114.8(6) . . ?
Cl6 C117 H11Q 108.6 . . ?
Cl5 C117 H11Q 108.6 . . ?
Cl6 C117 H11R 108.6 . . ?
Cl5 C117 H11R 108.6 . . ?
H11Q C117 H11R 107.5 . . ?
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 C1 1.233(5) . ?
O2 C4 1.215(5) . ?
O3 C29 1.221(5) . ?
O4 C32 1.217(5) . ?
O5 C57 1.242(5) . ?
O6 C60 1.219(5) . ?
O7 C85 1.217(5) . ?
O8 C88 1.228(5) . ?
N1 C1 1.391(5) . ?
N1 C4 1.405(5) . ?
N1 C23 1.469(5) . ?
N2 C6 1.372(5) . ?
N2 C3 1.385(5) . ?
N2 H2A 0.8600 . ?
N3 C7 1.373(5) . ?
N3 C14 1.376(6) . ?
N3 H3A 0.8600 . ?
N4 C22 1.369(5) . ?
N4 C15 1.382(6) . ?
N4 H4A 0.8600 . ?
N5 C29 1.393(5) . ?
N5 C32 1.406(5) . ?
N5 C51 1.472(5) . ?
N6 C34 1.375(6) . ?
N6 C31 1.385(5) . ?
N6 H6A 0.8600 . ?
N7 C35 1.376(5) . ?
N7 C42 1.379(6) . ?
N7 H7A 0.8600 . ?
N8 C43 1.373(6) . ?
N8 C50 1.374(6) . ?
N8 H8B 0.8600 . ?
N9 C57 1.392(6) . ?
N9 C60 1.412(5) . ?
N9 C79 1.458(5) . ?
N10 C62 1.377(5) . ?
N10 C59 1.393(5) . ?
N10 H10M 0.8600 . ?
N11 C70 1.366(6) . ?
N11 C63 1.380(5) . ?
N11 H11I 0.8600 . ?
N12 C78 1.370(5) . ?
N12 C71 1.385(5) . ?
N12 H12B 0.8600 . ?
N13 C88 1.394(5) . ?
N13 C85 1.413(5) . ?
N13 C107 1.459(5) . ?
N14 C87 1.380(5) . ?
N14 C90 1.385(5) . ?
N14 H14A 0.8600 . ?
N15 C98 1.372(5) . ?
N15 C91 1.378(6) . ?
N15 H15A 0.8600 . ?
N16 C106 1.367(6) . ?
N16 C99 1.372(5) . ?
N16 H16B 0.8600 . ?
C1 C2 1.455(5) . ?
C2 C3 1.388(5) . ?
C2 C5 1.402(6) . ?
C3 C7 1.429(6) . ?
C4 C5 1.450(6) . ?
C5 C6 1.374(5) . ?
C6 C15 1.440(5) . ?
C7 C8 1.376(6) . ?
C8 C9 1.419(6) . ?
C8 H8A 0.9300 . ?
C9 C10 1.410(6) . ?
C9 C14 1.413(6) . ?
C10 C11 1.356(8) . ?
C10 H10A 0.9300 . ?
C11 C12 1.397(9) . ?
C11 H11A 0.9300 . ?
C12 C13 1.374(8) . ?
C12 H12A 0.9300 . ?
C13 C14 1.387(6) . ?
C13 H13A 0.9300 . ?
C15 C16 1.385(6) . ?
C16 C17 1.421(6) . ?
C16 H16A 0.9300 . ?
C17 C18 1.407(6) . ?
C17 C22 1.413(6) . ?
C18 C19 1.374(7) . ?
C18 H18A 0.9300 . ?
C19 C20 1.395(8) . ?
C19 H19A 0.9300 . ?
C20 C21 1.380(7) . ?
C20 H20A 0.9300 . ?
C21 C22 1.394(6) . ?
C21 H21A 0.9300 . ?
C23 C24 1.511(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.524(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.526(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.501(10) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.555(14) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.454(5) . ?
C30 C31 1.391(5) . ?
C30 C33 1.403(6) . ?
C31 C35 1.425(6) . ?
C32 C33 1.455(6) . ?
C33 C34 1.376(5) . ?
C34 C43 1.429(6) . ?
C35 C36 1.379(6) . ?
C36 C37 1.414(7) . ?
C36 H36A 0.9300 . ?
C37 C38 1.404(7) . ?
C37 C42 1.405(7) . ?
C38 C39 1.356(10) . ?
C38 H38A 0.9300 . ?
C39 C40 1.397(11) . ?
C39 H39A 0.9300 . ?
C40 C41 1.384(9) . ?
C40 H40A 0.9300 . ?
C41 C42 1.394(7) . ?
C41 H41A 0.9300 . ?
C43 C44 1.373(6) . ?
C44 C45 1.407(9) . ?
C44 H44A 0.9300 . ?
C45 C50 1.409(10) . ?
C45 C46 1.420(8) . ?
C46 C47 1.422(13) . ?
C46 H46A 0.9300 . ?
C47 C48 1.352(15) . ?
C47 H47A 0.9300 . ?
C48 C49 1.367(11) . ?
C48 H48A 0.9300 . ?
C49 C50 1.394(10) . ?
C49 H49A 0.9300 . ?
C51 C52 1.520(7) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.515(7) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.538(10) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.519(12) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.455(18) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58 1.445(5) . ?
C58 C59 1.383(5) . ?
C58 C61 1.411(6) . ?
C59 C63 1.434(6) . ?
C60 C61 1.444(5) . ?
C61 C62 1.375(5) . ?
C62 C71 1.436(6) . ?
C63 C64 1.354(6) . ?
C64 C65 1.417(7) . ?
C64 H64A 0.9300 . ?
C65 C70 1.403(7) . ?
C65 C66 1.408(7) . ?
C66 C67 1.360(9) . ?
C66 H66A 0.9300 . ?
C67 C68 1.389(10) . ?
C67 H67A 0.9300 . ?
C68 C69 1.368(9) . ?
C68 H68A 0.9300 . ?
C69 C70 1.392(7) . ?
C69 H69A 0.9300 . ?
C71 C72 1.371(6) . ?
C72 C73 1.431(6) . ?
C72 H72A 0.9300 . ?
C73 C74 1.403(6) . ?
C73 C78 1.409(6) . ?
C74 C75 1.365(7) . ?
C74 H74A 0.9300 . ?
C75 C76 1.401(8) . ?
C75 H75A 0.9300 . ?
C76 C77 1.382(7) . ?
C76 H76A 0.9300 . ?
C77 C78 1.397(6) . ?
C77 H77A 0.9300 . ?
C79 C80 1.519(7) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C80 C81 1.527(6) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C81 C82 1.508(8) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 C83 1.519(8) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C83 C84 1.481(11) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 C86 1.459(5) . ?
C86 C87 1.374(5) . ?
C86 C89 1.400(6) . ?
C87 C91 1.439(5) . ?
C88 C89 1.463(5) . ?
C89 C90 1.378(5) . ?
C90 C99 1.434(6) . ?
C91 C92 1.362(6) . ?
C92 C93 1.424(7) . ?
C92 H92A 0.9300 . ?
C93 C94 1.409(6) . ?
C93 C98 1.416(7) . ?
C94 C95 1.372(8) . ?
C94 H94A 0.9300 . ?
C95 C96 1.406(9) . ?
C95 H95A 0.9300 . ?
C96 C97 1.374(8) . ?
C96 H96A 0.9300 . ?
C97 C98 1.381(7) . ?
C97 H97A 0.9300 . ?
C99 C100 1.368(6) . ?
C100 C101 1.423(7) . ?
C100 H10B 0.9300 . ?
C101 C106 1.402(7) . ?
C101 C102 1.412(7) . ?
C102 C103 1.371(9) . ?
C102 H10C 0.9300 . ?
C103 C104 1.391(10) . ?
C103 H10D 0.9300 . ?
C104 C105 1.378(9) . ?
C104 H10E 0.9300 . ?
C105 C106 1.392(7) . ?
C105 H10F 0.9300 . ?
C107 C108 1.514(7) . ?
C107 H10G 0.9700 . ?
C107 H10H 0.9700 . ?
C108 C109 1.513(7) . ?
C108 H10I 0.9700 . ?
C108 H10J 0.9700 . ?
C109 C110 1.511(9) . ?
C109 H10K 0.9700 . ?
C109 H10L 0.9700 . ?
C110 C111 1.540(11) . ?
C110 H11B 0.9700 . ?
C110 H11C 0.9700 . ?
C111 C112 1.479(13) . ?
C111 H11D 0.9700 . ?
C111 H11E 0.9700 . ?
C112 H11F 0.9600 . ?
C112 H11G 0.9600 . ?
C112 H11H 0.9600 . ?
C113 Cl2A 1.74(2) . ?
C113 Cl1A 1.747(19) . ?
C113 H11I 0.9700 . ?
C113 H11J 0.9700 . ?
C114 Cl2B 1.68(2) . ?
C114 Cl1B 1.77(2) . ?
C114 H11K 0.9700 . ?
C114 H11L 0.9700 . ?
C115 Cl4A 1.64(2) . ?
C115 Cl3A 1.75(2) . ?
C115 H11M 0.9700 . ?
C115 H11N 0.9700 . ?
C116 Cl4B 1.625(14) . ?
C116 Cl3B 1.785(13) . ?
C116 H11O 0.9700 . ?
C116 H11P 0.9700 . ?
C117 Cl6 1.691(12) . ?
C117 Cl5 1.700(11) . ?
C117 H11Q 0.9700 . ?
C117 H11R 0.9700 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A O3 0.86 1.99 2.847(4) 174.7 2_564
N3 H3A O1 0.86 2.43 3.187(5) 147.5 .
N4 H4A O2 0.86 2.18 2.975(5) 153.4 .
N6 H6A O1 0.86 2.04 2.898(4) 171.6 4_465
N7 H7A O3 0.86 2.38 3.140(5) 147.9 .
N8 H8B O4 0.86 2.23 3.023(5) 152.8 .
N10 H10M O8 0.86 2.05 2.901(4) 173.6 3_545
N11 H11I O5 0.86 2.40 3.157(5) 147.5 .
N12 H12B O6 0.86 2.19 2.985(5) 153.9 .
N14 H14A O5 0.86 2.02 2.873(4) 169.6 .
N15 H15A O7 0.86 2.18 2.982(5) 155.1 .
N16 H16B O8 0.86 2.46 3.200(5) 144.8 .
C13 H13A O6 0.93 2.64 3.147(6) 114.8 2_564
C16 H16A O3 0.93 2.62 3.415(5) 144.4 2_564
C44 H44A O1 0.93 2.53 3.349(7) 146.5 4_465
C49 H49A Cl1B 0.93 2.86 3.784(16) 171.5 3_455
C69 H69A O2 0.93 2.65 3.186(7) 117.3 4_565
C92 H92A O5 0.93 2.61 3.421(6) 145.5 .
C105 H10F O4 0.93 2.63 3.231(6) 123.0 .
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
C4 N1 C1 O1 178.6(4) . . . . ?
C23 N1 C1 O1 5.0(7) . . . . ?
C4 N1 C1 C2 -1.3(5) . . . . ?
C23 N1 C1 C2 -174.8(4) . . . . ?
O1 C1 C2 C3 6.2(10) . . . . ?
N1 C1 C2 C3 -174.0(6) . . . . ?
O1 C1 C2 C5 -178.2(5) . . . . ?
N1 C1 C2 C5 1.7(5) . . . . ?
C6 N2 C3 C2 -0.5(5) . . . . ?
C6 N2 C3 C7 177.7(4) . . . . ?
C5 C2 C3 N2 0.6(5) . . . . ?
C1 C2 C3 N2 176.2(6) . . . . ?
C5 C2 C3 C7 -177.5(4) . . . . ?
C1 C2 C3 C7 -1.8(10) . . . . ?
C1 N1 C4 O2 179.7(4) . . . . ?
C23 N1 C4 O2 -6.7(7) . . . . ?
C1 N1 C4 C5 0.4(5) . . . . ?
C23 N1 C4 C5 174.0(4) . . . . ?
C3 C2 C5 C6 -0.4(5) . . . . ?
C1 C2 C5 C6 -177.7(4) . . . . ?
C3 C2 C5 C4 175.7(4) . . . . ?
C1 C2 C5 C4 -1.5(5) . . . . ?
O2 C4 C5 C6 -4.5(10) . . . . ?
N1 C4 C5 C6 174.7(6) . . . . ?
O2 C4 C5 C2 -178.5(5) . . . . ?
N1 C4 C5 C2 0.7(5) . . . . ?
C3 N2 C6 C5 0.3(5) . . . . ?
C3 N2 C6 C15 179.3(4) . . . . ?
C2 C5 C6 N2 0.1(5) . . . . ?
C4 C5 C6 N2 -174.0(6) . . . . ?
C2 C5 C6 C15 -178.9(4) . . . . ?
C4 C5 C6 C15 7.1(9) . . . . ?
C14 N3 C7 C8 -0.5(5) . . . . ?
C14 N3 C7 C3 176.8(4) . . . . ?
N2 C3 C7 N3 177.3(4) . . . . ?
C2 C3 C7 N3 -5.0(7) . . . . ?
N2 C3 C7 C8 -6.1(7) . . . . ?
C2 C3 C7 C8 171.6(5) . . . . ?
N3 C7 C8 C9 0.6(5) . . . . ?
C3 C7 C8 C9 -176.3(4) . . . . ?
C7 C8 C9 C10 179.4(5) . . . . ?
C7 C8 C9 C14 -0.5(5) . . . . ?
C14 C9 C10 C11 -0.2(7) . . . . ?
C8 C9 C10 C11 180.0(5) . . . . ?
C9 C10 C11 C12 -0.3(8) . . . . ?
C10 C11 C12 C13 -0.3(9) . . . . ?
C11 C12 C13 C14 1.3(8) . . . . ?
C7 N3 C14 C13 179.1(5) . . . . ?
C7 N3 C14 C9 0.2(5) . . . . ?
C12 C13 C14 N3 179.4(5) . . . . ?
C12 C13 C14 C9 -1.8(7) . . . . ?
C10 C9 C14 N3 -179.7(4) . . . . ?
C8 C9 C14 N3 0.2(5) . . . . ?
C10 C9 C14 C13 1.3(7) . . . . ?
C8 C9 C14 C13 -178.8(4) . . . . ?
C22 N4 C15 C16 0.2(5) . . . . ?
C22 N4 C15 C6 -179.8(4) . . . . ?
N2 C6 C15 N4 -177.8(4) . . . . ?
C5 C6 C15 N4 1.0(6) . . . . ?
N2 C6 C15 C16 2.1(7) . . . . ?
C5 C6 C15 C16 -179.1(5) . . . . ?
N4 C15 C16 C17 -0.4(5) . . . . ?
C6 C15 C16 C17 179.6(4) . . . . ?
C15 C16 C17 C18 -177.2(5) . . . . ?
C15 C16 C17 C22 0.5(5) . . . . ?
C22 C17 C18 C19 -1.2(7) . . . . ?
C16 C17 C18 C19 176.4(5) . . . . ?
C17 C18 C19 C20 1.3(8) . . . . ?
C18 C19 C20 C21 -0.6(8) . . . . ?
C19 C20 C21 C22 -0.2(8) . . . . ?
C15 N4 C22 C21 177.2(4) . . . . ?
C15 N4 C22 C17 0.1(5) . . . . ?
C20 C21 C22 N4 -176.5(5) . . . . ?
C20 C21 C22 C17 0.2(7) . . . . ?
C18 C17 C22 N4 177.8(4) . . . . ?
C16 C17 C22 N4 -0.4(5) . . . . ?
C18 C17 C22 C21 0.5(7) . . . . ?
C16 C17 C22 C21 -177.7(4) . . . . ?
C1 N1 C23 C24 86.4(6) . . . . ?
C4 N1 C23 C24 -86.5(5) . . . . ?
N1 C23 C24 C25 -171.4(4) . . . . ?
C23 C24 C25 C26 176.2(5) . . . . ?
C24 C25 C26 C27 -174.8(6) . . . . ?
C25 C26 C27 C28 174.7(7) . . . . ?
C32 N5 C29 O3 178.1(4) . . . . ?
C51 N5 C29 O3 2.5(7) . . . . ?
C32 N5 C29 C30 -1.1(5) . . . . ?
C51 N5 C29 C30 -176.7(4) . . . . ?
O3 C29 C30 C31 7.1(9) . . . . ?
N5 C29 C30 C31 -173.7(6) . . . . ?
O3 C29 C30 C33 -177.6(4) . . . . ?
N5 C29 C30 C33 1.5(5) . . . . ?
C34 N6 C31 C30 -0.6(5) . . . . ?
C34 N6 C31 C35 176.9(4) . . . . ?
C33 C30 C31 N6 1.0(5) . . . . ?
C29 C30 C31 N6 176.2(5) . . . . ?
C33 C30 C31 C35 -176.4(4) . . . . ?
C29 C30 C31 C35 -1.1(9) . . . . ?
C29 N5 C32 O4 179.0(4) . . . . ?
C51 N5 C32 O4 -5.4(7) . . . . ?
C29 N5 C32 C33 0.3(5) . . . . ?
C51 N5 C32 C33 175.9(4) . . . . ?
C31 C30 C33 C34 -0.9(5) . . . . ?
C29 C30 C33 C34 -178.0(4) . . . . ?
C31 C30 C33 C32 175.6(4) . . . . ?
C29 C30 C33 C32 -1.4(5) . . . . ?
O4 C32 C33 C34 -3.1(10) . . . . ?
N5 C32 C33 C34 175.4(6) . . . . ?
O4 C32 C33 C30 -177.8(5) . . . . ?
N5 C32 C33 C30 0.7(5) . . . . ?
C31 N6 C34 C33 0.1(5) . . . . ?
C31 N6 C34 C43 178.2(4) . . . . ?
C30 C33 C34 N6 0.5(5) . . . . ?
C32 C33 C34 N6 -174.2(6) . . . . ?
C30 C33 C34 C43 -177.5(4) . . . . ?
C32 C33 C34 C43 7.8(9) . . . . ?
C42 N7 C35 C36 -1.7(5) . . . . ?
C42 N7 C35 C31 174.5(4) . . . . ?
N6 C31 C35 N7 179.0(4) . . . . ?
C30 C31 C35 N7 -4.1(7) . . . . ?
N6 C31 C35 C36 -5.8(7) . . . . ?
C30 C31 C35 C36 171.1(5) . . . . ?
N7 C35 C36 C37 1.8(5) . . . . ?
C31 C35 C36 C37 -173.8(4) . . . . ?
C35 C36 C37 C38 179.1(6) . . . . ?
C35 C36 C37 C42 -1.3(6) . . . . ?
C42 C37 C38 C39 1.8(9) . . . . ?
C36 C37 C38 C39 -178.7(7) . . . . ?
C37 C38 C39 C40 -1.2(12) . . . . ?
C38 C39 C40 C41 -0.7(12) . . . . ?
C39 C40 C41 C42 1.9(10) . . . . ?
C35 N7 C42 C41 -178.7(5) . . . . ?
C35 N7 C42 C37 0.9(5) . . . . ?
C40 C41 C42 N7 178.2(5) . . . . ?
C40 C41 C42 C37 -1.3(8) . . . . ?
C38 C37 C42 N7 179.9(5) . . . . ?
C36 C37 C42 N7 0.3(5) . . . . ?
C38 C37 C42 C41 -0.5(8) . . . . ?
C36 C37 C42 C41 179.8(5) . . . . ?
C50 N8 C43 C44 0.5(6) . . . . ?
C50 N8 C43 C34 178.4(4) . . . . ?
N6 C34 C43 N8 -175.5(4) . . . . ?
C33 C34 C43 N8 2.2(7) . . . . ?
N6 C34 C43 C44 1.9(8) . . . . ?
C33 C34 C43 C44 179.6(5) . . . . ?
N8 C43 C44 C45 -0.6(5) . . . . ?
C34 C43 C44 C45 -178.2(5) . . . . ?
C43 C44 C45 C50 0.6(6) . . . . ?
C43 C44 C45 C46 -178.4(7) . . . . ?
C44 C45 C46 C47 179.4(6) . . . . ?
C50 C45 C46 C47 0.5(9) . . . . ?
C45 C46 C47 C48 -2.1(12) . . . . ?
C46 C47 C48 C49 2.0(15) . . . . ?
C47 C48 C49 C50 -0.4(13) . . . . ?
C43 N8 C50 C49 177.7(6) . . . . ?
C43 N8 C50 C45 -0.1(6) . . . . ?
C48 C49 C50 N8 -178.5(7) . . . . ?
C48 C49 C50 C45 -1.1(10) . . . . ?
C44 C45 C50 N8 -0.3(6) . . . . ?
C46 C45 C50 N8 178.9(5) . . . . ?
C44 C45 C50 C49 -178.2(6) . . . . ?
C46 C45 C50 C49 1.0(9) . . . . ?
C29 N5 C51 C52 87.7(5) . . . . ?
C32 N5 C51 C52 -87.5(5) . . . . ?
N5 C51 C52 C53 -173.9(4) . . . . ?
C51 C52 C53 C54 176.3(5) . . . . ?
C52 C53 C54 C55 -173.6(8) . . . . ?
C53 C54 C55 C56 174.6(12) . . . . ?
C60 N9 C57 O5 -178.9(4) . . . . ?
C79 N9 C57 O5 0.9(7) . . . . ?
C60 N9 C57 C58 0.1(5) . . . . ?
C79 N9 C57 C58 179.9(4) . . . . ?
O5 C57 C58 C59 -6.3(10) . . . . ?
N9 C57 C58 C59 174.8(6) . . . . ?
O5 C57 C58 C61 178.1(4) . . . . ?
N9 C57 C58 C61 -0.8(5) . . . . ?
C61 C58 C59 N10 -0.5(5) . . . . ?
C57 C58 C59 N10 -176.2(6) . . . . ?
C61 C58 C59 C63 176.1(4) . . . . ?
C57 C58 C59 C63 0.5(10) . . . . ?
C62 N10 C59 C58 0.4(5) . . . . ?
C62 N10 C59 C63 -176.6(4) . . . . ?
C57 N9 C60 O6 -178.5(4) . . . . ?
C79 N9 C60 O6 1.7(7) . . . . ?
C57 N9 C60 C61 0.7(5) . . . . ?
C79 N9 C60 C61 -179.1(4) . . . . ?
C59 C58 C61 C62 0.5(5) . . . . ?
C57 C58 C61 C62 177.7(4) . . . . ?
C59 C58 C61 C60 -176.0(4) . . . . ?
C57 C58 C61 C60 1.2(5) . . . . ?
O6 C60 C61 C62 3.4(10) . . . . ?
N9 C60 C61 C62 -175.6(6) . . . . ?
O6 C60 C61 C58 177.9(5) . . . . ?
N9 C60 C61 C58 -1.1(5) . . . . ?
C58 C61 C62 N10 -0.2(5) . . . . ?
C60 C61 C62 N10 174.3(6) . . . . ?
C58 C61 C62 C71 177.7(4) . . . . ?
C60 C61 C62 C71 -7.8(9) . . . . ?
C59 N10 C62 C61 -0.2(5) . . . . ?
C59 N10 C62 C71 -178.1(4) . . . . ?
C70 N11 C63 C64 0.8(5) . . . . ?
C70 N11 C63 C59 -177.0(4) . . . . ?
C58 C59 C63 C64 -170.7(5) . . . . ?
N10 C59 C63 C64 5.5(7) . . . . ?
C58 C59 C63 N11 6.5(7) . . . . ?
N10 C59 C63 N11 -177.3(4) . . . . ?
N11 C63 C64 C65 -0.7(5) . . . . ?
C59 C63 C64 C65 176.7(4) . . . . ?
C63 C64 C65 C70 0.4(6) . . . . ?
C63 C64 C65 C66 -177.6(6) . . . . ?
C70 C65 C66 C67 2.0(9) . . . . ?
C64 C65 C66 C67 179.8(6) . . . . ?
C65 C66 C67 C68 -0.9(10) . . . . ?
C66 C67 C68 C69 0.3(11) . . . . ?
C67 C68 C69 C70 -0.9(10) . . . . ?
C63 N11 C70 C69 -179.3(5) . . . . ?
C63 N11 C70 C65 -0.5(5) . . . . ?
C68 C69 C70 N11 -179.3(6) . . . . ?
C68 C69 C70 C65 2.0(8) . . . . ?
C66 C65 C70 N11 178.4(5) . . . . ?
C64 C65 C70 N11 0.1(5) . . . . ?
C66 C65 C70 C69 -2.6(8) . . . . ?
C64 C65 C70 C69 179.0(5) . . . . ?
C78 N12 C71 C72 0.5(5) . . . . ?
C78 N12 C71 C62 179.8(4) . . . . ?
C61 C62 C71 C72 179.8(5) . . . . ?
N10 C62 C71 C72 -2.8(7) . . . . ?
C61 C62 C71 N12 0.7(7) . . . . ?
N10 C62 C71 N12 178.2(4) . . . . ?
N12 C71 C72 C73 -0.4(5) . . . . ?
C62 C71 C72 C73 -179.5(4) . . . . ?
C71 C72 C73 C74 177.7(5) . . . . ?
C71 C72 C73 C78 0.2(5) . . . . ?
C78 C73 C74 C75 0.4(7) . . . . ?
C72 C73 C74 C75 -176.8(5) . . . . ?
C73 C74 C75 C76 0.0(8) . . . . ?
C74 C75 C76 C77 -0.1(8) . . . . ?
C75 C76 C77 C78 -0.3(7) . . . . ?
C71 N12 C78 C77 -177.1(4) . . . . ?
C71 N12 C78 C73 -0.4(5) . . . . ?
C76 C77 C78 N12 177.2(5) . . . . ?
C76 C77 C78 C73 0.8(7) . . . . ?
C74 C73 C78 N12 -177.9(4) . . . . ?
C72 C73 C78 N12 0.1(5) . . . . ?
C74 C73 C78 C77 -0.9(7) . . . . ?
C72 C73 C78 C77 177.1(4) . . . . ?
C57 N9 C79 C80 -89.9(5) . . . . ?
C60 N9 C79 C80 89.9(5) . . . . ?
N9 C79 C80 C81 171.4(4) . . . . ?
C79 C80 C81 C82 -175.4(4) . . . . ?
C80 C81 C82 C83 178.8(5) . . . . ?
C81 C82 C83 C84 -178.2(6) . . . . ?
C88 N13 C85 O7 179.1(4) . . . . ?
C107 N13 C85 O7 -4.9(7) . . . . ?
C88 N13 C85 C86 0.8(5) . . . . ?
C107 N13 C85 C86 176.9(4) . . . . ?
O7 C85 C86 C87 -2.5(10) . . . . ?
N13 C85 C86 C87 175.5(5) . . . . ?
O7 C85 C86 C89 -177.4(5) . . . . ?
N13 C85 C86 C89 0.7(5) . . . . ?
C89 C86 C87 N14 0.7(4) . . . . ?
C85 C86 C87 N14 -174.1(5) . . . . ?
C89 C86 C87 C91 -177.0(4) . . . . ?
C85 C86 C87 C91 8.2(9) . . . . ?
C90 N14 C87 C86 -0.5(4) . . . . ?
C90 N14 C87 C91 177.4(4) . . . . ?
C85 N13 C88 O8 176.4(4) . . . . ?
C107 N13 C88 O8 0.4(7) . . . . ?
C85 N13 C88 C89 -1.9(5) . . . . ?
C107 N13 C88 C89 -177.9(4) . . . . ?
C87 C86 C89 C90 -0.7(5) . . . . ?
C85 C86 C89 C90 175.8(4) . . . . ?
C87 C86 C89 C88 -178.4(3) . . . . ?
C85 C86 C89 C88 -1.9(5) . . . . ?
O8 C88 C89 C90 7.8(9) . . . . ?
N13 C88 C89 C90 -174.0(6) . . . . ?
O8 C88 C89 C86 -175.9(4) . . . . ?
N13 C88 C89 C86 2.3(4) . . . . ?
C86 C89 C90 N14 0.4(4) . . . . ?
C88 C89 C90 N14 176.7(5) . . . . ?
C86 C89 C90 C99 -175.2(4) . . . . ?
C88 C89 C90 C99 1.0(9) . . . . ?
C87 N14 C90 C89 0.0(4) . . . . ?
C87 N14 C90 C99 176.2(4) . . . . ?
C98 N15 C91 C92 0.0(5) . . . . ?
C98 N15 C91 C87 178.8(4) . . . . ?
C86 C87 C91 C92 176.3(5) . . . . ?
N14 C87 C91 C92 -1.0(7) . . . . ?
C86 C87 C91 N15 -2.1(6) . . . . ?
N14 C87 C91 N15 -179.5(4) . . . . ?
N15 C91 C92 C93 -0.3(5) . . . . ?
C87 C91 C92 C93 -178.8(4) . . . . ?
C91 C92 C93 C94 -179.3(5) . . . . ?
C91 C92 C93 C98 0.5(5) . . . . ?
C98 C93 C94 C95 -0.8(7) . . . . ?
C92 C93 C94 C95 179.0(5) . . . . ?
C93 C94 C95 C96 0.5(9) . . . . ?
C94 C95 C96 C97 -0.1(9) . . . . ?
C95 C96 C97 C98 -0.1(9) . . . . ?
C91 N15 C98 C97 178.9(5) . . . . ?
C91 N15 C98 C93 0.3(5) . . . . ?
C96 C97 C98 N15 -178.6(5) . . . . ?
C96 C97 C98 C93 -0.2(8) . . . . ?
C94 C93 C98 N15 179.3(4) . . . . ?
C92 C93 C98 N15 -0.5(5) . . . . ?
C94 C93 C98 C97 0.6(7) . . . . ?
C92 C93 C98 C97 -179.2(5) . . . . ?
C106 N16 C99 C100 0.1(5) . . . . ?
C106 N16 C99 C90 175.4(4) . . . . ?
C89 C90 C99 C100 163.4(5) . . . . ?
N14 C90 C99 C100 -11.6(7) . . . . ?
C89 C90 C99 N16 -10.8(7) . . . . ?
N14 C90 C99 N16 174.2(4) . . . . ?
N16 C99 C100 C101 0.8(5) . . . . ?
C90 C99 C100 C101 -174.0(4) . . . . ?
C99 C100 C101 C106 -1.3(5) . . . . ?
C99 C100 C101 C102 178.0(6) . . . . ?
C106 C101 C102 C103 -0.6(8) . . . . ?
C100 C101 C102 C103 -179.8(6) . . . . ?
C101 C102 C103 C104 -0.6(10) . . . . ?
C102 C103 C104 C105 1.4(11) . . . . ?
C103 C104 C105 C106 -1.0(10) . . . . ?
C99 N16 C106 C105 -179.9(5) . . . . ?
C99 N16 C106 C101 -0.9(5) . . . . ?
C104 C105 C106 N16 178.6(5) . . . . ?
C104 C105 C106 C101 -0.2(8) . . . . ?
C102 C101 C106 N16 -178.1(5) . . . . ?
C100 C101 C106 N16 1.3(5) . . . . ?
C102 C101 C106 C105 1.0(8) . . . . ?
C100 C101 C106 C105 -179.6(5) . . . . ?
C88 N13 C107 C108 88.0(5) . . . . ?
C85 N13 C107 C108 -87.6(5) . . . . ?
N13 C107 C108 C109 -170.7(4) . . . . ?
C107 C108 C109 C110 174.5(5) . . . . ?
C108 C109 C110 C111 -174.7(6) . . . . ?
C109 C110 C111 C112 171.5(9) . . . . ?
