#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/75/7157509.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_7157509
loop_
_publ_author_name
'Banerjee, Indrani'
'Sagar, Shweta'
'Panda, Tarun K.'
_publ_section_title
;
 Calcium mediated efficient synthesis of N-arylamidines from organic
 nitriles and amines.
;
_journal_issue                   22
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              4231
_journal_page_last               4237
_journal_paper_doi               10.1039/d0ob00805b
_journal_volume                  18
_journal_year                    2020
_chemical_formula_moiety         'C27 H30 Cl N3 O2'
_chemical_formula_sum            'C27 H30 Cl N3 O2'
_chemical_formula_weight         464.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-04-18 deposited with the CCDC.	2020-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 115.4934(14)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            16
_cell_length_a                   18.7816(14)
_cell_length_b                   29.0379(17)
_cell_length_c                   19.9928(15)
_cell_measurement_reflns_used    16113
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.00
_cell_volume                     9842.0(12)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_molecular_graphics    'CrystalStructure 4.2.4'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2016/4 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            148562
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.543
_diffrn_reflns_theta_min         3.024
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4182.00
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.99
_refine_diff_density_min         -1.05
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     1221
_refine_ls_number_reflns         22653
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0641P)²+3.5977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1228
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16665
_reflns_number_total             22653
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d0ob00805b2.cif
_cod_data_source_block           4c
_cod_depositor_comments
'Adding full bibliography for 7157506--7157509.cif.'
_cod_database_code               7157509
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
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 1.26676(2) 0.16670(2) 0.88774(3) 0.03114(11) Uani 1 1 d . . . . .
CL2 Cl 0.41555(2) 0.17225(2) 0.10032(3) 0.03684(12) Uani 1 1 d . . . . .
CL3 Cl 1.17861(2) 0.39468(2) 0.62340(3) 0.03540(12) Uani 1 1 d . . . . .
CL4 Cl 0.31437(3) 0.41706(2) -0.12864(3) 0.03766(12) Uani 1 1 d . . . . .
O1 O 0.44569(6) 0.24710(4) 0.42128(6) 0.0226(3) Uani 1 1 d . . . . .
O2 O 0.92501(6) 0.19419(4) 0.56802(6) 0.0214(3) Uani 1 1 d . . . . .
O3 O 1.23594(6) 0.22466(4) 0.58237(6) 0.0225(3) Uani 1 1 d . . . . .
O4 O 0.75059(6) 0.19866(4) 0.42089(6) 0.0214(3) Uani 1 1 d . . . . .
O5 O 0.36073(7) 0.48828(5) 0.18410(7) 0.0326(3) Uani 1 1 d . . . . .
O6 O 0.84082(6) 0.44863(4) 0.32829(6) 0.0197(2) Uani 1 1 d . . . . .
O7 O 1.12833(7) 0.53152(5) 0.30764(7) 0.0353(3) Uani 1 1 d . . . . .
O8 O 0.66023(6) 0.45302(4) 0.18459(6) 0.0234(3) Uani 1 1 d . . . . .
N1 N 0.81542(7) 0.21760(5) 0.57948(7) 0.0146(3) Uani 1 1 d . . . . .
N2 N 0.93458(7) 0.20899(5) 0.68415(7) 0.0165(3) Uani 1 1 d . . . . .
N3 N 0.80129(7) 0.23555(4) 0.68579(7) 0.0132(3) Uani 1 1 d . . . . .
N4 N 0.86441(7) 0.21770(5) 0.41429(7) 0.0157(3) Uani 1 1 d . . . . .
N5 N 0.74784(7) 0.21238(5) 0.30664(7) 0.0158(3) Uani 1 1 d . . . . .
N6 N 0.88528(7) 0.24100(4) 0.31320(7) 0.0136(3) Uani 1 1 d . . . . .
N7 N 0.73082(8) 0.46869(5) 0.34158(8) 0.0176(3) Uani 1 1 d . . . . .
N8 N 0.84876(8) 0.45534(5) 0.44564(7) 0.0191(3) Uani 1 1 d . . . . .
N9 N 0.71804(7) 0.48810(5) 0.44820(7) 0.0169(3) Uani 1 1 d . . . . .
N10 N 0.77111(7) 0.46615(5) 0.16875(7) 0.0151(3) Uani 1 1 d . . . . .
N11 N 0.65115(8) 0.45435(5) 0.06649(7) 0.0176(3) Uani 1 1 d . . . . .
N12 N 0.78851(7) 0.46286(5) 0.06080(7) 0.0149(3) Uani 1 1 d . . . . .
C1 C 0.76903(8) 0.22948(5) 0.61524(8) 0.0125(3) Uani 1 1 d . . . . .
C2 C 0.68338(8) 0.23406(5) 0.56516(8) 0.0129(3) Uani 1 1 d . . . . .
C3 C 0.64533(9) 0.20393(6) 0.50553(8) 0.0158(3) Uani 1 1 d . . . . .
H3 H 0.674450 0.179844 0.496699 0.019 Uiso 1 1 calc R U . . .
C4 C 0.56617(9) 0.20883(6) 0.45956(9) 0.0185(3) Uani 1 1 d . . . . .
H4 H 0.540953 0.187803 0.419896 0.022 Uiso 1 1 calc R U . . .
C5 C 0.52303(8) 0.24439(6) 0.47094(8) 0.0152(3) Uani 1 1 d . . . . .
C6 C 0.55938(9) 0.27458(5) 0.52987(8) 0.0159(3) Uani 1 1 d . . . . .
H6 H 0.530119 0.298799 0.538170 0.019 Uiso 1 1 calc R U . . .
C7 C 0.63893(9) 0.26899(5) 0.57651(8) 0.0146(3) Uani 1 1 d . . . . .
H7 H 0.663598 0.289466 0.617087 0.017 Uiso 1 1 calc R U . . .
C8 C 0.39881(9) 0.28231(7) 0.43237(10) 0.0263(4) Uani 1 1 d . . . . .
H8A H 0.344828 0.280527 0.393204 0.032 Uiso 1 1 calc R U . . .
H8B H 0.398135 0.278035 0.480720 0.032 Uiso 1 1 calc R U . . .
H8C H 0.421284 0.312523 0.430809 0.032 Uiso 1 1 calc R U . . .
C9 C 0.89559(9) 0.20605(6) 0.60954(8) 0.0152(3) Uani 1 1 d . . . . .
C10 C 1.01447(8) 0.19833(5) 0.72901(8) 0.0149(3) Uani 1 1 d . . . . .
C11 C 1.04589(9) 0.21453(6) 0.80179(9) 0.0192(3) Uani 1 1 d . . . . .
H11 H 1.013834 0.232195 0.818169 0.023 Uiso 1 1 calc R U . . .
C12 C 1.12353(9) 0.20510(6) 0.85050(9) 0.0218(4) Uani 1 1 d . . . . .
H12 H 1.144814 0.216366 0.899897 0.026 Uiso 1 1 calc R U . . .
C13 C 1.16947(9) 0.17911(6) 0.82623(9) 0.0196(3) Uani 1 1 d . . . . .
C14 C 1.13926(9) 0.16281(6) 0.75409(9) 0.0200(3) Uani 1 1 d . . . . .
H14 H 1.171535 0.145024 0.738125 0.024 Uiso 1 1 calc R U . . .
C15 C 1.06172(9) 0.17251(6) 0.70515(9) 0.0183(3) Uani 1 1 d . . . . .
H15 H 1.040984 0.161562 0.655587 0.022 Uiso 1 1 calc R U . . .
C16 C 0.75790(8) 0.23942(5) 0.72886(8) 0.0133(3) Uani 1 1 d . . . . .
C17 C 0.75445(9) 0.28260(6) 0.75984(8) 0.0156(3) Uani 1 1 d . . . . .
C18 C 0.71808(9) 0.28455(6) 0.80779(9) 0.0194(3) Uani 1 1 d . . . . .
H18 H 0.714700 0.313300 0.828933 0.023 Uiso 1 1 calc R U . . .
C19 C 0.68683(9) 0.24567(6) 0.82531(9) 0.0216(4) Uani 1 1 d . . . . .
H19 H 0.663029 0.247750 0.858600 0.026 Uiso 1 1 calc R U . . .
C20 C 0.69054(9) 0.20376(6) 0.79393(9) 0.0196(3) Uani 1 1 d . . . . .
H20 H 0.668616 0.177219 0.805720 0.024 Uiso 1 1 calc R U . . .
C21 C 0.72586(9) 0.19963(6) 0.74527(8) 0.0168(3) Uani 1 1 d . . . . .
C22 C 0.78787(9) 0.32531(6) 0.73972(9) 0.0186(3) Uani 1 1 d . . . . .
H22 H 0.779440 0.321656 0.687093 0.022 Uiso 1 1 calc R U . . .
C23 C 0.87703(10) 0.32985(6) 0.78713(10) 0.0250(4) Uani 1 1 d . . . . .
H23A H 0.896388 0.357685 0.772615 0.030 Uiso 1 1 calc R U . . .
H23B H 0.887762 0.331958 0.839537 0.030 Uiso 1 1 calc R U . . .
H23C H 0.903908 0.302813 0.779523 0.030 Uiso 1 1 calc R U . . .
C24 C 0.74645(12) 0.36962(6) 0.74405(11) 0.0299(4) Uani 1 1 d . . . . .
H24A H 0.770452 0.395831 0.730546 0.036 Uiso 1 1 calc R U . . .
H24B H 0.690399 0.367724 0.709712 0.036 Uiso 1 1 calc R U . . .
H24C H 0.751883 0.373761 0.794675 0.036 Uiso 1 1 calc R U . . .
C25 C 0.73075(11) 0.15308(6) 0.71279(10) 0.0261(4) Uani 1 1 d . . . . .
H25 H 0.732924 0.159077 0.664453 0.031 Uiso 1 1 calc R U . . .
C26 C 0.6616(3) 0.12322(13) 0.6970(3) 0.137(2) Uani 1 1 d . . . . .
H26A H 0.668663 0.093921 0.676282 0.164 Uiso 1 1 calc R U . . .
H26B H 0.656431 0.117416 0.742997 0.164 Uiso 1 1 calc R U . . .
H26C H 0.613884 0.138535 0.661258 0.164 Uiso 1 1 calc R U . . .
C27 C 0.8077(3) 0.12906(11) 0.76295(16) 0.1211(19) Uani 1 1 d . . . . .
H27A H 0.852212 0.149751 0.772270 0.145 Uiso 1 1 calc R U . . .
H27B H 0.806538 0.121022 0.810073 0.145 Uiso 1 1 calc R U . . .
H27C H 0.813746 0.100979 0.738674 0.145 Uiso 1 1 calc R U . . .
C28 C 0.91399(8) 0.23012(5) 0.38225(8) 0.0127(3) Uani 1 1 d . . . . .
C29 C 0.99910(8) 0.22929(5) 0.43477(8) 0.0135(3) Uani 1 1 d . . . . .
C30 C 1.03143(9) 0.19180(6) 0.48225(8) 0.0164(3) Uani 1 1 d . . . . .
H30 H 0.998757 0.166624 0.481397 0.020 Uiso 1 1 calc R U . . .
C31 C 1.11077(9) 0.19127(6) 0.53041(9) 0.0178(3) Uani 1 1 d . . . . .
H31 H 1.132556 0.165567 0.562078 0.021 Uiso 1 1 calc R U . . .
C32 C 1.15889(9) 0.22838(6) 0.53260(8) 0.0157(3) Uani 1 1 d . . . . .
C33 C 1.12720(9) 0.26591(6) 0.48607(8) 0.0166(3) Uani 1 1 d . . . . .
H33 H 1.159648 0.291401 0.487769 0.020 Uiso 1 1 calc R U . . .
C34 C 1.04771(9) 0.26589(5) 0.43707(8) 0.0155(3) Uani 1 1 d . . . . .
H34 H 1.026269 0.291302 0.404620 0.019 Uiso 1 1 calc R U . . .
C35 C 1.28723(10) 0.26159(7) 0.58483(10) 0.0272(4) Uani 1 1 d . . . . .
H35A H 1.340693 0.255024 0.622470 0.033 Uiso 1 1 calc R U . . .
H35B H 1.287892 0.264814 0.536309 0.033 Uiso 1 1 calc R U . . .
H35C H 1.268305 0.290278 0.597408 0.033 Uiso 1 1 calc R U . . .
C36 C 0.78346(9) 0.20887(6) 0.38096(8) 0.0156(3) Uani 1 1 d . . . . .
C37 C 0.66828(9) 0.20220(5) 0.25978(8) 0.0154(3) Uani 1 1 d . . . . .
C38 C 0.63613(9) 0.22113(6) 0.18882(9) 0.0188(3) Uani 1 1 d . . . . .
H38 H 0.667552 0.240574 0.174129 0.023 Uiso 1 1 calc R U . . .
C39 C 0.55873(9) 0.21188(6) 0.13940(9) 0.0231(4) Uani 1 1 d . . . . .
H39 H 0.536984 0.224932 0.091128 0.028 Uiso 1 1 calc R U . . .
C40 C 0.51378(9) 0.18347(6) 0.16133(9) 0.0229(4) Uani 1 1 d . . . . .
C41 C 0.54487(10) 0.16385(6) 0.23092(10) 0.0257(4) Uani 1 1 d . . . . .
H41 H 0.513284 0.144119 0.244966 0.031 Uiso 1 1 calc R U . . .
C42 C 0.62236(10) 0.17293(6) 0.28042(9) 0.0226(4) Uani 1 1 d . . . . .
H42 H 0.644034 0.159233 0.328229 0.027 Uiso 1 1 calc R U . . .
C43 C 0.93296(8) 0.24804(5) 0.27461(8) 0.0135(3) Uani 1 1 d . . . . .
C44 C 0.96339(8) 0.20990(5) 0.25191(8) 0.0148(3) Uani 1 1 d . . . . .
C45 C 0.99759(9) 0.21765(6) 0.20299(8) 0.0180(3) Uani 1 1 d . . . . .
H45 H 1.017774 0.192257 0.186565 0.022 Uiso 1 1 calc R U . . .
C46 C 1.00272(9) 0.26145(6) 0.17797(9) 0.0192(3) Uani 1 1 d . . . . .
H46 H 1.024760 0.265891 0.143682 0.023 Uiso 1 1 calc R U . . .
C47 C 0.97541(9) 0.29866(6) 0.20342(8) 0.0176(3) Uani 1 1 d . . . . .
H47 H 0.980527 0.328779 0.187446 0.021 Uiso 1 1 calc R U . . .
C48 C 0.94048(8) 0.29300(5) 0.25208(8) 0.0139(3) Uani 1 1 d . . . . .
C49 C 0.95812(9) 0.16118(6) 0.27723(9) 0.0182(3) Uani 1 1 d . . . . .
H49 H 0.942236 0.163550 0.318856 0.022 Uiso 1 1 calc R U . . .
C50 C 0.89435(12) 0.13357(7) 0.21543(11) 0.0379(5) Uani 1 1 d . . . . .
H50A H 0.892171 0.102368 0.233140 0.045 Uiso 1 1 calc R U . . .
H50B H 0.843164 0.148679 0.200826 0.045 Uiso 1 1 calc R U . . .
H50C H 0.906780 0.131935 0.172641 0.045 Uiso 1 1 calc R U . . .
C51 C 1.03810(11) 0.13718(7) 0.30737(12) 0.0362(5) Uani 1 1 d . . . . .
H51A H 1.032938 0.105918 0.323236 0.043 Uiso 1 1 calc R U . . .
H51B H 1.056656 0.135652 0.268501 0.043 Uiso 1 1 calc R U . . .
H51C H 1.076092 0.154537 0.349731 0.043 Uiso 1 1 calc R U . . .
C52 C 0.91073(9) 0.33439(5) 0.27929(8) 0.0165(3) Uani 1 1 d . . . . .
H52 H 0.906240 0.324862 0.325385 0.020 Uiso 1 1 calc R U . . .
C53 C 0.96831(10) 0.37488(6) 0.29945(10) 0.0251(4) Uani 1 1 d . . . . .
H53A H 0.947063 0.400760 0.316652 0.030 Uiso 1 1 calc R U . . .
H53B H 1.019202 0.365535 0.338895 0.030 Uiso 1 1 calc R U . . .
H53C H 0.975562 0.384294 0.255709 0.030 Uiso 1 1 calc R U . . .
C54 C 0.82836(10) 0.34873(6) 0.22243(9) 0.0255(4) Uani 1 1 d . . . . .
H54A H 0.810518 0.375393 0.241178 0.031 Uiso 1 1 calc R U . . .
H54B H 0.830288 0.356869 0.175670 0.031 Uiso 1 1 calc R U . . .
H54C H 0.791551 0.323092 0.214060 0.031 Uiso 1 1 calc R U . . .
C55 C 0.68516(9) 0.48067(5) 0.37783(8) 0.0149(3) Uani 1 1 d . . . . .
C56 C 0.59930(9) 0.48347(6) 0.32794(8) 0.0154(3) Uani 1 1 d . . . . .
C57 C 0.56215(9) 0.44839(6) 0.27689(9) 0.0209(3) Uani 1 1 d . . . . .
H57 H 0.591989 0.422666 0.274069 0.025 Uiso 1 1 calc R U . . .
C58 C 0.48260(10) 0.45072(6) 0.23054(10) 0.0249(4) Uani 1 1 d . . . . .
H58 H 0.457791 0.426384 0.196727 0.030 Uiso 1 1 calc R U . . .
C59 C 0.43864(9) 0.48867(6) 0.23324(9) 0.0213(4) Uani 1 1 d . . . . .
C60 C 0.47454(9) 0.52382(6) 0.28371(9) 0.0187(3) Uani 1 1 d . . . . .
H60 H 0.444741 0.549736 0.285906 0.022 Uiso 1 1 calc R U . . .
C61 C 0.55442(9) 0.52076(6) 0.33096(8) 0.0167(3) Uani 1 1 d . . . . .
H61 H 0.578779 0.544597 0.365968 0.020 Uiso 1 1 calc R U . . .
C62 C 0.31392(10) 0.52692(7) 0.18474(11) 0.0348(5) Uani 1 1 d . . . . .
H62A H 0.259592 0.522533 0.147277 0.042 Uiso 1 1 calc R U . . .
H62B H 0.314384 0.529713 0.233773 0.042 Uiso 1 1 calc R U . . .
H62C H 0.335672 0.555015 0.173598 0.042 Uiso 1 1 calc R U . . .
C63 C 0.81072(9) 0.45680(6) 0.37097(8) 0.0165(3) Uani 1 1 d . . . . .
C64 C 0.92785(9) 0.44045(6) 0.48617(8) 0.0176(3) Uani 1 1 d . . . . .
C65 C 0.97705(10) 0.46572(6) 0.54765(9) 0.0224(4) Uani 1 1 d . . . . .
H65 H 0.957763 0.492751 0.561029 0.027 Uiso 1 1 calc R U . . .
C66 C 1.05439(10) 0.45171(7) 0.58976(9) 0.0240(4) Uani 1 1 d . . . . .
H66 H 1.088210 0.469165 0.631596 0.029 Uiso 1 1 calc R U . . .
C67 C 1.08137(9) 0.41232(6) 0.57020(9) 0.0225(4) Uani 1 1 d . . . . .
C68 C 1.03295(10) 0.38642(6) 0.50971(10) 0.0237(4) Uani 1 1 d . . . . .
H68 H 1.052250 0.359065 0.497239 0.028 Uiso 1 1 calc R U . . .
C69 C 0.95588(9) 0.40064(6) 0.46725(9) 0.0209(3) Uani 1 1 d . . . . .
H69 H 0.922390 0.383152 0.425312 0.025 Uiso 1 1 calc R U . . .
C70 C 0.67298(8) 0.49580(6) 0.48915(8) 0.0150(3) Uani 1 1 d . . . . .
C71 C 0.67558(9) 0.54010(6) 0.51909(8) 0.0177(3) Uani 1 1 d . . . . .
C72 C 0.63648(9) 0.54698(6) 0.56380(9) 0.0215(4) Uani 1 1 d . . . . .
H72 H 0.636524 0.576746 0.583538 0.026 Uiso 1 1 calc R U . . .
C73 C 0.59756(10) 0.51124(7) 0.58001(9) 0.0242(4) Uani 1 1 d . . . . .
H73 H 0.571597 0.516495 0.610920 0.029 Uiso 1 1 calc R U . . .
C74 C 0.59666(9) 0.46792(6) 0.55104(9) 0.0224(4) Uani 1 1 d . . . . .
H74 H 0.570248 0.443545 0.562776 0.027 Uiso 1 1 calc R U . . .
C75 C 0.63385(9) 0.45909(6) 0.50465(8) 0.0176(3) Uani 1 1 d . . . . .
C76 C 0.72124(10) 0.57827(6) 0.50324(9) 0.0244(4) Uani 1 1 d . . . . .
H76 H 0.716769 0.573187 0.452112 0.029 Uiso 1 1 calc R U . . .
C77 C 0.80901(11) 0.57590(8) 0.55682(11) 0.0370(5) Uani 1 1 d . . . . .
H77A H 0.837332 0.600830 0.545594 0.044 Uiso 1 1 calc R U . . .
H77B H 0.815216 0.579173 0.607828 0.044 Uiso 1 1 calc R U . . .
H77C H 0.830583 0.546166 0.551279 0.044 Uiso 1 1 calc R U . . .
C78 C 0.68913(14) 0.62621(7) 0.50509(12) 0.0406(5) Uani 1 1 d . . . . .
H78A H 0.721010 0.649247 0.494474 0.049 Uiso 1 1 calc R U . . .
H78B H 0.634290 0.628235 0.467695 0.049 Uiso 1 1 calc R U . . .
H78C H 0.691443 0.631977 0.554279 0.049 Uiso 1 1 calc R U . . .
C79 C 0.63406(10) 0.41076(6) 0.47592(10) 0.0235(4) Uani 1 1 d . . . . .
H79 H 0.651048 0.413229 0.435022 0.028 Uiso 1 1 calc R U . . .
C80 C 0.55226(12) 0.38866(7) 0.44328(13) 0.0388(5) Uani 1 1 d . . . . .
H80A H 0.555486 0.357618 0.425564 0.047 Uiso 1 1 calc R U . . .
H80B H 0.532832 0.386818 0.481516 0.047 Uiso 1 1 calc R U . . .
H80C H 0.515990 0.407387 0.401831 0.047 Uiso 1 1 calc R U . . .
C81 C 0.69528(13) 0.38111(7) 0.53689(12) 0.0390(5) Uani 1 1 d . . . . .
H81A H 0.695012 0.349973 0.517871 0.047 Uiso 1 1 calc R U . . .
H81B H 0.747723 0.394766 0.552487 0.047 Uiso 1 1 calc R U . . .
H81C H 0.682287 0.379600 0.579353 0.047 Uiso 1 1 calc R U . . .
C82 C 0.81811(9) 0.47020(5) 0.13100(8) 0.0136(3) Uani 1 1 d . . . . .
C83 C 0.90082(9) 0.48439(5) 0.17839(8) 0.0151(3) Uani 1 1 d . . . . .
C84 C 0.91613(9) 0.52156(6) 0.22742(9) 0.0196(3) Uani 1 1 d . . . . .
H84 H 0.873592 0.536610 0.232112 0.024 Uiso 1 1 calc R U . . .
C85 C 0.99245(10) 0.53650(6) 0.26899(9) 0.0236(4) Uani 1 1 d . . . . .
H85 H 1.002062 0.562122 0.301272 0.028 Uiso 1 1 calc R U . . .
C86 C 1.05539(9) 0.51402(6) 0.26364(9) 0.0225(4) Uani 1 1 d . . . . .
C87 C 1.04134(9) 0.47699(6) 0.21592(9) 0.0207(3) Uani 1 1 d . . . . .
H87 H 1.084152 0.461430 0.212502 0.025 Uiso 1 1 calc R U . . .
C88 C 0.96441(9) 0.46271(6) 0.17313(8) 0.0175(3) Uani 1 1 d . . . . .
H88 H 0.954955 0.437732 0.139692 0.021 Uiso 1 1 calc R U . . .
C89 C 1.19373(11) 0.51107(8) 0.30262(11) 0.0360(5) Uani 1 1 d . . . . .
H89A H 1.242114 0.526614 0.336658 0.043 Uiso 1 1 calc R U . . .
H89B H 1.196395 0.478423 0.315905 0.043 Uiso 1 1 calc R U . . .
H89C H 1.188249 0.513927 0.251779 0.043 Uiso 1 1 calc R U . . .
C90 C 0.69041(9) 0.45723(6) 0.14100(8) 0.0161(3) Uani 1 1 d . . . . .
C91 C 0.56970(9) 0.44633(6) 0.02390(9) 0.0169(3) Uani 1 1 d . . . . .
C92 C 0.53898(9) 0.45786(6) -0.05106(9) 0.0216(4) Uani 1 1 d . . . . .
H92 H 0.572226 0.471581 -0.070266 0.026 Uiso 1 1 calc R U . . .
C93 C 0.46049(10) 0.44951(6) -0.09776(9) 0.0246(4) Uani 1 1 d . . . . .
H93 H 0.439702 0.457727 -0.148650 0.030 Uiso 1 1 calc R U . . .
C94 C 0.41275(9) 0.42910(6) -0.06953(10) 0.0244(4) Uani 1 1 d . . . . .
C95 C 0.44200(10) 0.41771(6) 0.00484(10) 0.0245(4) Uani 1 1 d . . . . .
H95 H 0.408443 0.403949 0.023662 0.029 Uiso 1 1 calc R U . . .
C96 C 0.52051(9) 0.42645(6) 0.05181(9) 0.0210(3) Uani 1 1 d . . . . .
H96 H 0.540668 0.418890 0.102915 0.025 Uiso 1 1 calc R U . . .
C97 C 0.83272(8) 0.46834(5) 0.01848(8) 0.0140(3) Uani 1 1 d . . . . .
C98 C 0.85337(9) 0.42789(6) -0.00831(8) 0.0157(3) Uani 1 1 d . . . . .
C99 C 0.89241(9) 0.43249(6) -0.05335(8) 0.0178(3) Uani 1 1 d . . . . .
H99 H 0.907391 0.405657 -0.071330 0.021 Uiso 1 1 calc R U . . .
C100 C 0.90993(9) 0.47563(6) -0.07256(9) 0.0189(3) Uani 1 1 d . . . . .
H100 H 0.936397 0.478207 -0.103578 0.023 Uiso 1 1 calc R U . . .
C101 C 0.88851(9) 0.51477(6) -0.04616(8) 0.0181(3) Uani 1 1 d . . . . .
H101 H 0.900459 0.544150 -0.059619 0.022 Uiso 1 1 calc R U . . .
C102 C 0.84977(9) 0.51223(6) -0.00021(8) 0.0161(3) Uani 1 1 d . . . . .
C103 C 0.83272(10) 0.38107(6) 0.01256(9) 0.0207(3) Uani 1 1 d . . . . .
H103 H 0.841351 0.382891 0.065464 0.025 Uiso 1 1 calc R U . . .
C104 C 0.88381(12) 0.34165(6) 0.00674(11) 0.0311(4) Uani 1 1 d . . . . .
H10A H 0.867308 0.312674 0.020932 0.037 Uiso 1 1 calc R U . . .
H10B H 0.877609 0.339360 -0.044392 0.037 Uiso 1 1 calc R U . . .
H10C H 0.939252 0.347673 0.039941 0.037 Uiso 1 1 calc R U . . .
C105 C 0.74491(11) 0.37053(7) -0.03432(10) 0.0291(4) Uani 1 1 d . . . . .
H10D H 0.732228 0.340317 -0.020444 0.035 Uiso 1 1 calc R U . . .
H10E H 0.712747 0.394207 -0.025492 0.035 Uiso 1 1 calc R U . . .
H10F H 0.733750 0.370355 -0.086928 0.035 Uiso 1 1 calc R U . . .
C106 C 0.82729(9) 0.55605(6) 0.02767(9) 0.0188(3) Uani 1 1 d . . . . .
H106 H 0.806833 0.546959 0.064417 0.023 Uiso 1 1 calc R U . . .
C107 C 0.89932(10) 0.58710(6) 0.06767(10) 0.0242(4) Uani 1 1 d . . . . .
H10G H 0.883188 0.615024 0.085027 0.029 Uiso 1 1 calc R U . . .
H10H H 0.938878 0.570560 0.110137 0.029 Uiso 1 1 calc R U . . .
H10I H 0.921941 0.595552 0.033408 0.029 Uiso 1 1 calc R U . . .
C108 C 0.76114(10) 0.58195(6) -0.03558(10) 0.0276(4) Uani 1 1 d . . . . .
H10J H 0.747876 0.609981 -0.016057 0.033 Uiso 1 1 calc R U . . .
H10K H 0.778875 0.590238 -0.073480 0.033 Uiso 1 1 calc R U . . .
H10L H 0.714436 0.562182 -0.057569 0.033 Uiso 1 1 calc R U . . .
H4A H 0.8869(11) 0.2141(6) 0.4605(11) 0.020(5) Uiso 1 1 d . . . . .
H5 H 0.7788(11) 0.2230(7) 0.2861(11) 0.027(5) Uiso 1 1 d . . . . .
H1 H 0.7942(12) 0.2162(7) 0.5337(12) 0.027(5) Uiso 1 1 d . . . . .
H2 H 0.9069(11) 0.2198(7) 0.7064(11) 0.025(5) Uiso 1 1 d . . . . .
H8 H 0.8231(12) 0.4663(7) 0.4712(11) 0.031(5) Uiso 1 1 d . . . . .
H7A H 0.7088(12) 0.4669(7) 0.2959(12) 0.030(6) Uiso 1 1 d . . . . .
H11A H 0.6807(11) 0.4577(7) 0.0438(11) 0.025(5) Uiso 1 1 d . . . . .
H10 H 0.7947(12) 0.4661(7) 0.2168(12) 0.033(6) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(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
C5 O1 C8 117.60(12) . . ?
C32 O3 C35 117.01(13) . . ?
C59 O5 C62 117.36(14) . . ?
C86 O7 C89 117.45(15) . . ?
C1 N1 C9 129.48(13) . . ?
C1 N1 H1 118.2(14) . . ?
C9 N1 H1 112.3(14) . . ?
C9 N2 C10 127.58(13) . . ?
C9 N2 H2 115.2(12) . . ?
C10 N2 H2 117.2(12) . . ?
C1 N3 C16 123.57(12) . . ?
C28 N4 C36 129.59(13) . . ?
C28 N4 H4A 114.9(12) . . ?
C36 N4 H4A 115.5(12) . . ?
C36 N5 C37 126.74(13) . . ?
C36 N5 H5 114.8(12) . . ?
C37 N5 H5 118.5(12) . . ?
C28 N6 C43 123.02(12) . . ?
C55 N7 C63 129.51(14) . . ?
C55 N7 H7A 117.9(14) . . ?
C63 N7 H7A 112.6(14) . . ?
C63 N8 C64 124.51(13) . . ?
C63 N8 H8 117.4(13) . . ?
C64 N8 H8 118.0(13) . . ?
C55 N9 C70 121.97(13) . . ?
C82 N10 C90 129.34(13) . . ?
C82 N10 H10 117.4(13) . . ?
C90 N10 H10 112.9(13) . . ?
C90 N11 C91 127.60(14) . . ?
C90 N11 H11A 113.9(13) . . ?
C91 N11 H11A 118.5(13) . . ?
C82 N12 C97 122.71(13) . . ?
N3 C1 N1 119.70(13) . . ?
N3 C1 C2 125.99(13) . . ?
N1 C1 C2 114.31(12) . . ?
C7 C2 C3 118.12(13) . . ?
C7 C2 C1 120.32(13) . . ?
C3 C2 C1 121.56(13) . . ?
C4 C3 C2 120.77(14) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 120.33(14) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
O1 C5 C6 124.15(14) . . ?
O1 C5 C4 115.91(14) . . ?
C6 C5 C4 119.95(14) . . ?
C7 C6 C5 119.31(14) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C2 121.51(14) . . ?
C6 C7 H7 119.2 . . ?
C2 C7 H7 119.2 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C9 N2 125.16(14) . . ?
O2 C9 N1 119.37(13) . . ?
N2 C9 N1 115.47(13) . . ?
C15 C10 C11 119.50(14) . . ?
C15 C10 N2 124.05(14) . . ?
C11 C10 N2 116.45(14) . . ?
C12 C11 C10 120.66(15) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 C11 119.18(15) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 120.93(14) . . ?
C12 C13 CL1 119.20(13) . . ?
C14 C13 CL1 119.87(13) . . ?
C13 C14 C15 119.92(15) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C10 119.80(15) . . ?
C14 C15 H15 120.1 . . ?
C10 C15 H15 120.1 . . ?
C21 C16 C17 121.51(14) . . ?
C21 C16 N3 119.41(14) . . ?
C17 C16 N3 118.82(14) . . ?
C18 C17 C16 117.72(15) . . ?
C18 C17 C22 121.86(14) . . ?
C16 C17 C22 120.41(13) . . ?
C19 C18 C17 121.72(15) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C20 C19 C18 119.50(15) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 121.46(15) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C20 C21 C16 118.09(15) . . ?
C20 C21 C25 120.50(15) . . ?
C16 C21 C25 121.40(14) . . ?
C17 C22 C24 113.23(14) . . ?
C17 C22 C23 111.83(13) . . ?
C24 C22 C23 109.89(14) . . ?
C17 C22 H22 107.2 . . ?
C24 C22 H22 107.2 . . ?
C23 C22 H22 107.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C21 113.82(18) . . ?
C26 C25 C27 111.6(3) . . ?
C21 C25 C27 109.88(17) . . ?
C26 C25 H25 107.1 . . ?
C21 C25 H25 107.1 . . ?
C27 C25 H25 107.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N6 C28 N4 120.34(13) . . ?
N6 C28 C29 126.02(13) . . ?
N4 C28 C29 113.65(12) . . ?
C34 C29 C30 119.05(14) . . ?
C34 C29 C28 120.14(13) . . ?
C30 C29 C28 120.81(14) . . ?
C31 C30 C29 120.26(14) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 120.17(15) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
O3 C32 C33 124.43(14) . . ?
O3 C32 C31 115.58(14) . . ?
C33 C32 C31 119.99(14) . . ?
C34 C33 C32 119.51(15) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C29 121.01(14) . . ?
C33 C34 H34 119.5 . . ?
C29 C34 H34 119.5 . . ?
O3 C35 H35A 109.5 . . ?
O3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O4 C36 N5 125.57(14) . . ?
O4 C36 N4 118.64(13) . . ?
N5 C36 N4 115.79(13) . . ?
C38 C37 C42 119.33(14) . . ?
C38 C37 N5 117.63(14) . . ?
C42 C37 N5 122.99(14) . . ?
C39 C38 C37 120.70(15) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C40 C39 C38 119.09(15) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
C41 C40 C39 121.08(15) . . ?
C41 C40 CL2 119.20(13) . . ?
C39 C40 CL2 119.72(13) . . ?
C40 C41 C42 119.96(16) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C37 119.81(16) . . ?
C41 C42 H42 120.1 . . ?
C37 C42 H42 120.1 . . ?
C48 C43 C44 121.05(13) . . ?
C48 C43 N6 118.62(13) . . ?
C44 C43 N6 119.87(14) . . ?
C45 C44 C43 118.07(14) . . ?
C45 C44 C49 119.83(14) . . ?
C43 C44 C49 122.08(13) . . ?
C46 C45 C44 121.60(15) . . ?
C46 C45 H45 119.2 . . ?
C44 C45 H45 119.2 . . ?
C47 C46 C45 119.34(14) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C46 C47 C48 121.56(15) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 H47 119.2 . . ?
C47 C48 C43 118.27(14) . . ?
C47 C48 C52 120.70(14) . . ?
C43 C48 C52 121.02(13) . . ?
C44 C49 C51 111.27(14) . . ?
C44 C49 C50 111.10(14) . . ?
C51 C49 C50 112.08(16) . . ?
C44 C49 H49 107.4 . . ?
C51 C49 H49 107.4 . . ?
C50 C49 H49 107.4 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 C53 112.00(13) . . ?
C48 C52 C54 111.01(13) . . ?
C53 C52 C54 111.14(14) . . ?
C48 C52 H52 107.5 . . ?
C53 C52 H52 107.5 . . ?
C54 C52 H52 107.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N9 C55 N7 120.00(14) . . ?
N9 C55 C56 126.47(13) . . ?
N7 C55 C56 113.53(13) . . ?
C61 C56 C57 118.57(14) . . ?
C61 C56 C55 121.04(14) . . ?
C57 C56 C55 120.39(14) . . ?
C58 C57 C56 120.71(15) . . ?
C58 C57 H57 119.6 . . ?
C56 C57 H57 119.6 . . ?
C57 C58 C59 120.12(16) . . ?
C57 C58 H58 119.9 . . ?
C59 C58 H58 119.9 . . ?
O5 C59 C60 124.25(15) . . ?
O5 C59 C58 115.78(15) . . ?
C60 C59 C58 119.97(15) . . ?
C59 C60 C61 119.43(15) . . ?
C59 C60 H60 120.3 . . ?
C61 C60 H60 120.3 . . ?
C60 C61 C56 121.19(15) . . ?
C60 C61 H61 119.4 . . ?
C56 C61 H61 119.4 . . ?
O5 C62 H62A 109.5 . . ?
O5 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
O5 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O6 C63 N8 125.27(14) . . ?
O6 C63 N7 119.04(14) . . ?
N8 C63 N7 115.70(13) . . ?
C65 C64 C69 119.69(15) . . ?
C65 C64 N8 118.63(15) . . ?
C69 C64 N8 121.64(14) . . ?
C64 C65 C66 120.40(16) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C67 C66 C65 119.23(16) . . ?
C67 C66 H66 120.4 . . ?
C65 C66 H66 120.4 . . ?
C66 C67 C68 121.19(15) . . ?
C66 C67 CL3 119.16(13) . . ?
C68 C67 CL3 119.66(14) . . ?
C67 C68 C69 119.58(16) . . ?
C67 C68 H68 120.2 . . ?
C69 C68 H68 120.2 . . ?
C68 C69 C64 119.91(15) . . ?
C68 C69 H69 120.0 . . ?
C64 C69 H69 120.0 . . ?
C75 C70 C71 121.66(14) . . ?
C75 C70 N9 120.29(14) . . ?
C71 C70 N9 117.77(14) . . ?
C72 C71 C70 118.11(15) . . ?
C72 C71 C76 122.05(15) . . ?
C70 C71 C76 119.83(14) . . ?
C73 C72 C71 121.27(16) . . ?
C73 C72 H72 119.4 . . ?
C71 C72 H72 119.4 . . ?
C74 C73 C72 119.75(15) . . ?
C74 C73 H73 120.1 . . ?
C72 C73 H73 120.1 . . ?
C73 C74 C75 121.55(16) . . ?
C73 C74 H74 119.2 . . ?
C75 C74 H74 119.2 . . ?
C70 C75 C74 117.64(15) . . ?
C70 C75 C79 122.16(14) . . ?
C74 C75 C79 120.14(15) . . ?
C71 C76 C78 113.42(15) . . ?
C71 C76 C77 110.86(15) . . ?
C78 C76 C77 110.00(16) . . ?
C71 C76 H76 107.4 . . ?
C78 C76 H76 107.4 . . ?
C77 C76 H76 107.4 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C75 C79 C80 112.59(14) . . ?
C75 C79 C81 110.02(15) . . ?
C80 C79 C81 112.11(16) . . ?
C75 C79 H79 107.3 . . ?
C80 C79 H79 107.3 . . ?
C81 C79 H79 107.3 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N12 C82 N10 120.06(13) . . ?
N12 C82 C83 125.70(13) . . ?
N10 C82 C83 114.22(13) . . ?
C88 C83 C84 118.43(14) . . ?
C88 C83 C82 121.37(14) . . ?
C84 C83 C82 120.15(14) . . ?
C85 C84 C83 120.65(15) . . ?
C85 C84 H84 119.7 . . ?
C83 C84 H84 119.7 . . ?
C84 C85 C86 120.10(16) . . ?
C84 C85 H85 120.0 . . ?
C86 C85 H85 120.0 . . ?
O7 C86 C87 124.91(16) . . ?
O7 C86 C85 115.11(16) . . ?
C87 C86 C85 119.98(15) . . ?
C86 C87 C88 119.69(15) . . ?
C86 C87 H87 120.2 . . ?
C88 C87 H87 120.2 . . ?
C87 C88 C83 121.14(15) . . ?
C87 C88 H88 119.4 . . ?
C83 C88 H88 119.4 . . ?
O7 C89 H89A 109.5 . . ?
O7 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
O7 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
O8 C90 N11 125.06(14) . . ?
O8 C90 N10 119.23(14) . . ?
N11 C90 N10 115.71(13) . . ?
C96 C91 C92 119.38(14) . . ?
C96 C91 N11 123.99(14) . . ?
C92 C91 N11 116.58(14) . . ?
C93 C92 C91 120.67(16) . . ?
C93 C92 H92 119.7 . . ?
C91 C92 H92 119.7 . . ?
C94 C93 C92 119.28(16) . . ?
C94 C93 H93 120.4 . . ?
C92 C93 H93 120.4 . . ?
C93 C94 C95 120.90(15) . . ?
C93 C94 CL4 119.52(14) . . ?
C95 C94 CL4 119.57(14) . . ?
C94 C95 C96 119.82(16) . . ?
C94 C95 H95 120.1 . . ?
C96 C95 H95 120.1 . . ?
C95 C96 C91 119.93(16) . . ?
C95 C96 H96 120.0 . . ?
C91 C96 H96 120.0 . . ?
C102 C97 C98 121.51(13) . . ?
C102 C97 N12 121.14(14) . . ?
C98 C97 N12 117.19(13) . . ?
C99 C98 C97 118.23(14) . . ?
C99 C98 C103 122.10(14) . . ?
C97 C98 C103 119.68(13) . . ?
C100 C99 C98 121.24(15) . . ?
C100 C99 H99 119.4 . . ?
C98 C99 H99 119.4 . . ?
C101 C100 C99 119.49(14) . . ?
C101 C100 H100 120.3 . . ?
C99 C100 H100 120.3 . . ?
C100 C101 C102 121.75(15) . . ?
C100 C101 H101 119.1 . . ?
C102 C101 H101 119.1 . . ?
C101 C102 C97 117.78(14) . . ?
C101 C102 C106 120.14(14) . . ?
C97 C102 C106 122.08(13) . . ?
C98 C103 C104 113.92(14) . . ?
C98 C103 C105 110.13(14) . . ?
C104 C103 C105 110.38(15) . . ?
C98 C103 H103 107.4 . . ?
C104 C103 H103 107.4 . . ?
C105 C103 H103 107.4 . . ?
C103 C104 H10A 109.5 . . ?
C103 C104 H10B 109.5 . . ?
H10A C104 H10B 109.5 . . ?
C103 C104 H10C 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C103 C105 H10D 109.5 . . ?
C103 C105 H10E 109.5 . . ?
H10D C105 H10E 109.5 . . ?
C103 C105 H10F 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
C102 C106 C107 111.19(13) . . ?
C102 C106 C108 111.24(13) . . ?
C107 C106 C108 111.16(14) . . ?
C102 C106 H106 107.7 . . ?
C107 C106 H106 107.7 . . ?
C108 C106 H106 107.7 . . ?
C106 C107 H10G 109.5 . . ?
C106 C107 H10H 109.5 . . ?
H10G C107 H10H 109.5 . . ?
C106 C107 H10I 109.5 . . ?
H10G C107 H10I 109.5 . . ?
H10H C107 H10I 109.5 . . ?
C106 C108 H10J 109.5 . . ?
C106 C108 H10K 109.5 . . ?
H10J C108 H10K 109.5 . . ?
C106 C108 H10L 109.5 . . ?
H10J C108 H10L 109.5 . . ?
H10K C108 H10L 109.5 . . ?
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
CL1 C13 1.7456(16) . ?
CL2 C40 1.7495(16) . ?
CL3 C67 1.7485(16) . ?
CL4 C94 1.7474(17) . ?
O1 C5 1.3640(17) . ?
O1 C8 1.427(2) . ?
O2 C9 1.2279(18) . ?
O3 C32 1.3625(17) . ?
O3 C35 1.428(2) . ?
O4 C36 1.2373(18) . ?
O5 C59 1.3672(19) . ?
O5 C62 1.429(2) . ?
O6 C63 1.2325(18) . ?
O7 C86 1.3679(19) . ?
O7 C89 1.406(2) . ?
O8 C90 1.2332(18) . ?
N1 C1 1.3877(19) . ?
N1 C9 1.4007(19) . ?
N1 H1 0.83(2) . ?
N2 C9 1.352(2) . ?
N2 C10 1.4117(19) . ?
N2 H2 0.88(2) . ?
N3 C1 1.2853(19) . ?
N3 C16 1.4222(19) . ?
N4 C28 1.3861(19) . ?
N4 C36 1.3960(19) . ?
N4 H4A 0.841(19) . ?
N5 C36 1.3453(19) . ?
N5 C37 1.4118(19) . ?
N5 H5 0.90(2) . ?
N6 C28 1.2867(19) . ?
N6 C43 1.4260(18) . ?
N7 C55 1.3846(19) . ?
N7 C63 1.3990(19) . ?
N7 H7A 0.83(2) . ?
N8 C63 1.350(2) . ?
N8 C64 1.4190(19) . ?
N8 H8 0.90(2) . ?
N9 C55 1.288(2) . ?
N9 C70 1.4258(19) . ?
N10 C82 1.3915(19) . ?
N10 C90 1.3958(19) . ?
N10 H10 0.87(2) . ?
N11 C90 1.351(2) . ?
N11 C91 1.4136(19) . ?
N11 H11A 0.86(2) . ?
N12 C82 1.2855(19) . ?
N12 C97 1.4266(19) . ?
C1 C2 1.4904(19) . ?
C2 C7 1.393(2) . ?
C2 C3 1.402(2) . ?
C3 C4 1.378(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(2) . ?
C6 C7 1.389(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 C15 1.394(2) . ?
C10 C11 1.396(2) . ?
C11 C12 1.388(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(2) . ?
C14 C15 1.390(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.405(2) . ?
C16 C17 1.412(2) . ?
C17 C18 1.397(2) . ?
C17 C22 1.520(2) . ?
C18 C19 1.385(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.399(2) . ?
C20 H20 0.9500 . ?
C21 C25 1.519(2) . ?
C22 C24 1.525(2) . ?
C22 C23 1.534(2) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.478(3) . ?
C25 C27 1.528(3) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.488(2) . ?
C29 C34 1.389(2) . ?
C29 C30 1.399(2) . ?
C30 C31 1.383(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.395(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.389(2) . ?
C33 C34 1.389(2) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C37 C38 1.394(2) . ?
C37 C42 1.394(2) . ?
C38 C39 1.387(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.380(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.379(3) . ?
C41 C42 1.388(2) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.408(2) . ?
C43 C44 1.408(2) . ?
C44 C45 1.400(2) . ?
C44 C49 1.520(2) . ?
C45 C46 1.385(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.384(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.397(2) . ?
C47 H47 0.9500 . ?
C48 C52 1.521(2) . ?
C49 C51 1.525(2) . ?
C49 C50 1.526(2) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.529(2) . ?
C52 C54 1.531(2) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.489(2) . ?
C56 C61 1.390(2) . ?
C56 C57 1.397(2) . ?
C57 C58 1.380(2) . ?
C57 H57 0.9500 . ?
C58 C59 1.392(2) . ?
C58 H58 0.9500 . ?
C59 C60 1.389(2) . ?
C60 C61 1.390(2) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C64 C65 1.388(2) . ?
C64 C69 1.389(2) . ?
C65 C66 1.390(2) . ?
C65 H65 0.9500 . ?
C66 C67 1.374(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.381(2) . ?
C68 C69 1.389(2) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C75 1.403(2) . ?
C70 C71 1.411(2) . ?
C71 C72 1.394(2) . ?
C71 C76 1.516(2) . ?
C72 C73 1.386(2) . ?
C72 H72 0.9500 . ?
C73 C74 1.382(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.404(2) . ?
C74 H74 0.9500 . ?
C75 C79 1.517(2) . ?
C76 C78 1.524(3) . ?
C76 C77 1.533(3) . ?
C76 H76 1.0000 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.528(3) . ?
C79 C81 1.531(3) . ?
C79 H79 1.0000 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.488(2) . ?
C83 C88 1.394(2) . ?
C83 C84 1.402(2) . ?
C84 C85 1.381(2) . ?
C84 H84 0.9500 . ?
C85 C86 1.394(2) . ?
C85 H85 0.9500 . ?
C86 C87 1.386(3) . ?
C87 C88 1.388(2) . ?
C87 H87 0.9500 . ?
C88 H88 0.9500 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C91 C96 1.393(2) . ?
C91 C92 1.395(2) . ?
C92 C93 1.385(2) . ?
C92 H92 0.9500 . ?
C93 C94 1.382(3) . ?
C93 H93 0.9500 . ?
C94 C95 1.385(3) . ?
C95 C96 1.389(2) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C97 C102 1.403(2) . ?
C97 C98 1.413(2) . ?
C98 C99 1.391(2) . ?
C98 C103 1.521(2) . ?
C99 C100 1.390(2) . ?
C99 H99 0.9500 . ?
C100 C101 1.384(2) . ?
C100 H100 0.9500 . ?
C101 C102 1.398(2) . ?
C101 H101 0.9500 . ?
C102 C106 1.520(2) . ?
C103 C104 1.530(2) . ?
C103 C105 1.537(2) . ?
C103 H103 1.0000 . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?
C106 C107 1.533(2) . ?
C106 C108 1.535(2) . ?
C106 H106 1.0000 . ?
C107 H10G 0.9800 . ?
C107 H10H 0.9800 . ?
C107 H10I 0.9800 . ?
C108 H10J 0.9800 . ?
C108 H10K 0.9800 . ?
C108 H10L 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1 O4 . . . 2.9180(17) 0.83(2) 2.10(2) 168.0(19) no
N2 H2 N3 . . . 2.633(2) 0.88(2) 1.90(2) 140.2(15) no
N4 H4A O2 . . . 2.8630(17) 0.841(19) 2.04(2) 167.9(18) no
N5 H5 N6 . . . 2.661(2) 0.90(2) 1.91(2) 140.3(15) no
N7 H7A O8 . . . 2.8695(18) 0.83(2) 2.05(2) 172(2) no
N8 H8 N9 . . . 2.654(2) 0.90(3) 1.93(2) 136.5(15) no
N10 H10 O6 . . . 2.9244(17) 0.87(2) 2.08(2) 165.3(19) no
N11 H11A N12 . . . 2.642(2) 0.86(3) 1.91(2) 142.2(15) no
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
C16 N3 C1 N1 -168.11(14) . . . . ?
C16 N3 C1 C2 12.0(2) . . . . ?
C9 N1 C1 N3 7.2(2) . . . . ?
C9 N1 C1 C2 -172.90(15) . . . . ?
N3 C1 C2 C7 39.0(2) . . . . ?
N1 C1 C2 C7 -140.87(14) . . . . ?
N3 C1 C2 C3 -141.36(16) . . . . ?
N1 C1 C2 C3 38.8(2) . . . . ?
C7 C2 C3 C4 0.0(2) . . . . ?
C1 C2 C3 C4 -179.66(14) . . . . ?
C2 C3 C4 C5 1.1(2) . . . . ?
C8 O1 C5 C6 -2.2(2) . . . . ?
C8 O1 C5 C4 178.16(15) . . . . ?
C3 C4 C5 O1 178.23(14) . . . . ?
C3 C4 C5 C6 -1.4(2) . . . . ?
O1 C5 C6 C7 -179.08(14) . . . . ?
C4 C5 C6 C7 0.5(2) . . . . ?
C5 C6 C7 C2 0.6(2) . . . . ?
C3 C2 C7 C6 -0.9(2) . . . . ?
C1 C2 C7 C6 178.77(14) . . . . ?
C10 N2 C9 O2 -1.6(3) . . . . ?
C10 N2 C9 N1 178.19(14) . . . . ?
C1 N1 C9 O2 176.26(15) . . . . ?
C1 N1 C9 N2 -3.5(2) . . . . ?
C9 N2 C10 C15 -16.2(3) . . . . ?
C9 N2 C10 C11 164.90(16) . . . . ?
C15 C10 C11 C12 -0.1(2) . . . . ?
N2 C10 C11 C12 178.86(15) . . . . ?
C10 C11 C12 C13 -0.4(3) . . . . ?
C11 C12 C13 C14 0.5(3) . . . . ?
C11 C12 C13 CL1 -179.30(13) . . . . ?
C12 C13 C14 C15 -0.1(3) . . . . ?
CL1 C13 C14 C15 179.74(13) . . . . ?
C13 C14 C15 C10 -0.5(2) . . . . ?
C11 C10 C15 C14 0.6(2) . . . . ?
N2 C10 C15 C14 -178.33(15) . . . . ?
C1 N3 C16 C21 76.05(19) . . . . ?
C1 N3 C16 C17 -109.82(17) . . . . ?
C21 C16 C17 C18 0.1(2) . . . . ?
N3 C16 C17 C18 -173.87(13) . . . . ?
C21 C16 C17 C22 -178.55(13) . . . . ?
N3 C16 C17 C22 7.4(2) . . . . ?
C16 C17 C18 C19 0.5(2) . . . . ?
C22 C17 C18 C19 179.20(14) . . . . ?
C17 C18 C19 C20 -0.9(2) . . . . ?
C18 C19 C20 C21 0.6(2) . . . . ?
C19 C20 C21 C16 0.1(2) . . . . ?
C19 C20 C21 C25 178.71(15) . . . . ?
C17 C16 C21 C20 -0.4(2) . . . . ?
N3 C16 C21 C20 173.55(13) . . . . ?
C17 C16 C21 C25 -179.05(14) . . . . ?
N3 C16 C21 C25 -5.1(2) . . . . ?
C18 C17 C22 C24 -27.3(2) . . . . ?
C16 C17 C22 C24 151.28(14) . . . . ?
C18 C17 C22 C23 97.45(17) . . . . ?
C16 C17 C22 C23 -83.92(17) . . . . ?
C20 C21 C25 C26 35.4(3) . . . . ?
C16 C21 C25 C26 -146.0(3) . . . . ?
C20 C21 C25 C27 -90.6(3) . . . . ?
C16 C21 C25 C27 88.0(3) . . . . ?
C43 N6 C28 N4 -171.31(14) . . . . ?
C43 N6 C28 C29 8.7(2) . . . . ?
C36 N4 C28 N6 9.2(3) . . . . ?
C36 N4 C28 C29 -170.80(15) . . . . ?
N6 C28 C29 C34 46.5(2) . . . . ?
N4 C28 C29 C34 -133.50(15) . . . . ?
N6 C28 C29 C30 -133.32(17) . . . . ?
N4 C28 C29 C30 46.70(19) . . . . ?
C34 C29 C30 C31 -0.3(2) . . . . ?
C28 C29 C30 C31 179.48(14) . . . . ?
C29 C30 C31 C32 0.8(2) . . . . ?
C35 O3 C32 C33 -1.7(2) . . . . ?
C35 O3 C32 C31 178.59(14) . . . . ?
C30 C31 C32 O3 179.44(14) . . . . ?
C30 C31 C32 C33 -0.3(2) . . . . ?
O3 C32 C33 C34 179.62(14) . . . . ?
C31 C32 C33 C34 -0.7(2) . . . . ?
C32 C33 C34 C29 1.2(2) . . . . ?
C30 C29 C34 C33 -0.7(2) . . . . ?
C28 C29 C34 C33 179.54(14) . . . . ?
C37 N5 C36 O4 -4.7(3) . . . . ?
C37 N5 C36 N4 175.36(14) . . . . ?
C28 N4 C36 O4 -179.22(15) . . . . ?
C28 N4 C36 N5 0.8(2) . . . . ?
C36 N5 C37 C38 160.29(16) . . . . ?
C36 N5 C37 C42 -22.3(3) . . . . ?
C42 C37 C38 C39 1.3(2) . . . . ?
N5 C37 C38 C39 178.84(15) . . . . ?
C37 C38 C39 C40 -0.2(3) . . . . ?
C38 C39 C40 C41 -0.8(3) . . . . ?
C38 C39 C40 CL2 178.88(13) . . . . ?
C39 C40 C41 C42 0.6(3) . . . . ?
CL2 C40 C41 C42 -179.05(14) . . . . ?
C40 C41 C42 C37 0.5(3) . . . . ?
C38 C37 C42 C41 -1.5(3) . . . . ?
N5 C37 C42 C41 -178.86(15) . . . . ?
C28 N6 C43 C48 -110.40(17) . . . . ?
C28 N6 C43 C44 77.34(19) . . . . ?
C48 C43 C44 C45 -3.4(2) . . . . ?
N6 C43 C44 C45 168.68(13) . . . . ?
C48 C43 C44 C49 178.22(13) . . . . ?
N6 C43 C44 C49 -9.7(2) . . . . ?
C43 C44 C45 C46 0.8(2) . . . . ?
C49 C44 C45 C46 179.27(14) . . . . ?
C44 C45 C46 C47 1.8(2) . . . . ?
C45 C46 C47 C48 -2.0(2) . . . . ?
C46 C47 C48 C43 -0.5(2) . . . . ?
C46 C47 C48 C52 -179.90(14) . . . . ?
C44 C43 C48 C47 3.2(2) . . . . ?
N6 C43 C48 C47 -168.96(13) . . . . ?
C44 C43 C48 C52 -177.35(13) . . . . ?
N6 C43 C48 C52 10.5(2) . . . . ?
C45 C44 C49 C51 51.7(2) . . . . ?
C43 C44 C49 C51 -129.93(16) . . . . ?
C45 C44 C49 C50 -73.93(19) . . . . ?
C43 C44 C49 C50 104.43(18) . . . . ?
C47 C48 C52 C53 -42.38(19) . . . . ?
C43 C48 C52 C53 138.20(15) . . . . ?
C47 C48 C52 C54 82.50(18) . . . . ?
C43 C48 C52 C54 -96.92(17) . . . . ?
C70 N9 C55 N7 -173.35(14) . . . . ?
C70 N9 C55 C56 6.5(3) . . . . ?
C63 N7 C55 N9 9.5(3) . . . . ?
C63 N7 C55 C56 -170.37(15) . . . . ?
N9 C55 C56 C61 47.0(2) . . . . ?
N7 C55 C56 C61 -133.11(15) . . . . ?
N9 C55 C56 C57 -132.97(18) . . . . ?
N7 C55 C56 C57 46.9(2) . . . . ?
C61 C56 C57 C58 -0.1(2) . . . . ?
C55 C56 C57 C58 179.93(15) . . . . ?
C56 C57 C58 C59 1.2(3) . . . . ?
C62 O5 C59 C60 0.6(3) . . . . ?
C62 O5 C59 C58 -179.37(17) . . . . ?
C57 C58 C59 O5 178.65(16) . . . . ?
C57 C58 C59 C60 -1.3(3) . . . . ?
O5 C59 C60 C61 -179.70(15) . . . . ?
C58 C59 C60 C61 0.3(2) . . . . ?
C59 C60 C61 C56 0.9(2) . . . . ?
C57 C56 C61 C60 -1.0(2) . . . . ?
C55 C56 C61 C60 179.00(14) . . . . ?
C64 N8 C63 O6 -5.4(3) . . . . ?
C64 N8 C63 N7 174.61(15) . . . . ?
C55 N7 C63 O6 -177.67(16) . . . . ?
C55 N7 C63 N8 2.3(3) . . . . ?
C63 N8 C64 C65 136.56(17) . . . . ?
C63 N8 C64 C69 -45.7(2) . . . . ?
C69 C64 C65 C66 0.8(2) . . . . ?
N8 C64 C65 C66 178.58(15) . . . . ?
C64 C65 C66 C67 -0.6(3) . . . . ?
C65 C66 C67 C68 -0.2(3) . . . . ?
C65 C66 C67 CL3 -179.84(13) . . . . ?
C66 C67 C68 C69 0.8(3) . . . . ?
CL3 C67 C68 C69 -179.60(13) . . . . ?
C67 C68 C69 C64 -0.6(2) . . . . ?
C65 C64 C69 C68 -0.2(2) . . . . ?
N8 C64 C69 C68 -177.95(15) . . . . ?
C55 N9 C70 C75 73.9(2) . . . . ?
C55 N9 C70 C71 -112.07(17) . . . . ?
C75 C70 C71 C72 -1.3(2) . . . . ?
N9 C70 C71 C72 -175.30(13) . . . . ?
C75 C70 C71 C76 177.63(14) . . . . ?
N9 C70 C71 C76 3.7(2) . . . . ?
C70 C71 C72 C73 1.4(2) . . . . ?
C76 C71 C72 C73 -177.49(15) . . . . ?
C71 C72 C73 C74 -0.5(2) . . . . ?
C72 C73 C74 C75 -0.6(3) . . . . ?
C71 C70 C75 C74 0.3(2) . . . . ?
N9 C70 C75 C74 174.12(14) . . . . ?
C71 C70 C75 C79 -176.90(15) . . . . ?
N9 C70 C75 C79 -3.1(2) . . . . ?
C73 C74 C75 C70 0.7(2) . . . . ?
C73 C74 C75 C79 177.93(15) . . . . ?
C72 C71 C76 C78 -28.9(2) . . . . ?
C70 C71 C76 C78 152.14(16) . . . . ?
C72 C71 C76 C77 95.38(19) . . . . ?
C70 C71 C76 C77 -83.54(18) . . . . ?
C70 C75 C79 C80 -134.33(17) . . . . ?
C74 C75 C79 C80 48.5(2) . . . . ?
C70 C75 C79 C81 99.83(18) . . . . ?
C74 C75 C79 C81 -77.3(2) . . . . ?
C97 N12 C82 N10 177.29(14) . . . . ?
C97 N12 C82 C83 -1.0(2) . . . . ?
C90 N10 C82 N12 -4.1(2) . . . . ?
C90 N10 C82 C83 174.39(15) . . . . ?
N12 C82 C83 C88 -46.3(2) . . . . ?
N10 C82 C83 C88 135.31(15) . . . . ?
N12 C82 C83 C84 130.94(17) . . . . ?
N10 C82 C83 C84 -47.5(2) . . . . ?
C88 C83 C84 C85 0.6(2) . . . . ?
C82 C83 C84 C85 -176.76(15) . . . . ?
C83 C84 C85 C86 -1.3(2) . . . . ?
C89 O7 C86 C87 1.7(2) . . . . ?
C89 O7 C86 C85 -177.98(16) . . . . ?
C84 C85 C86 O7 -179.55(15) . . . . ?
C84 C85 C86 C87 0.8(2) . . . . ?
O7 C86 C87 C88 -179.08(15) . . . . ?
C85 C86 C87 C88 0.6(2) . . . . ?
C86 C87 C88 C83 -1.4(2) . . . . ?
C84 C83 C88 C87 0.8(2) . . . . ?
C82 C83 C88 C87 178.08(14) . . . . ?
C91 N11 C90 O8 0.3(3) . . . . ?
C91 N11 C90 N10 -179.07(15) . . . . ?
C82 N10 C90 O8 176.92(15) . . . . ?
C82 N10 C90 N11 -3.7(2) . . . . ?
C90 N11 C91 C96 -20.4(3) . . . . ?
C90 N11 C91 C92 161.99(16) . . . . ?
C96 C91 C92 C93 -0.4(3) . . . . ?
N11 C91 C92 C93 177.40(15) . . . . ?
C91 C92 C93 C94 -0.7(3) . . . . ?
C92 C93 C94 C95 1.2(3) . . . . ?
C92 C93 C94 CL4 -178.30(13) . . . . ?
C93 C94 C95 C96 -0.6(3) . . . . ?
CL4 C94 C95 C96 178.87(13) . . . . ?
C94 C95 C96 C91 -0.5(3) . . . . ?
C92 C91 C96 C95 0.9(2) . . . . ?
N11 C91 C96 C95 -176.65(15) . . . . ?
C82 N12 C97 C102 -75.5(2) . . . . ?
C82 N12 C97 C98 109.08(17) . . . . ?
C102 C97 C98 C99 0.9(2) . . . . ?
N12 C97 C98 C99 176.28(13) . . . . ?
C102 C97 C98 C103 -179.18(14) . . . . ?
N12 C97 C98 C103 -3.8(2) . . . . ?
C97 C98 C99 C100 -0.8(2) . . . . ?
C103 C98 C99 C100 179.21(14) . . . . ?
C98 C99 C100 C101 0.3(2) . . . . ?
C99 C100 C101 C102 0.2(2) . . . . ?
C100 C101 C102 C97 -0.2(2) . . . . ?
C100 C101 C102 C106 179.96(14) . . . . ?
C98 C97 C102 C101 -0.4(2) . . . . ?
N12 C97 C102 C101 -175.58(13) . . . . ?
C98 C97 C102 C106 179.47(14) . . . . ?
N12 C97 C102 C106 4.3(2) . . . . ?
C99 C98 C103 C104 22.5(2) . . . . ?
C97 C98 C103 C104 -157.48(15) . . . . ?
C99 C98 C103 C105 -102.17(17) . . . . ?
C97 C98 C103 C105 77.88(18) . . . . ?
C101 C102 C106 C107 -55.06(19) . . . . ?
C97 C102 C106 C107 125.11(16) . . . . ?
C101 C102 C106 C108 69.42(19) . . . . ?
C97 C102 C106 C108 -110.41(17) . . . . ?
loop_
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1 PubChem 168353407
