#------------------------------------------------------------------------------
#$Date: 2022-07-06 10:54:38 +0300 (Wed, 06 Jul 2022) $
#$Revision: 276591 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/70/1567012.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_1567012
loop_
_publ_author_name
'Liu, Fengbo'
'Yang, Hai'
'Sun, Dongdong'
'Gao, Fang'
'Zhang, Xiongzhi'
'Zhao, Zhiyong'
'Han, Xie'
'Liu, Simin'
_publ_section_title
;
 Red aqueous room-temperature phosphorescence modulated by anion--π and
 intermolecular electronic coupling interactions
;
_journal_issue                   24
_journal_name_full               'Chemical Science'
_journal_page_first              7247
_journal_page_last               7255
_journal_paper_doi               10.1039/D1SC06503C
_journal_volume                  13
_journal_year                    2022
_chemical_formula_sum            'C72 H108 Br2 I2 N36 O36'
_chemical_formula_weight         2467.56
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-07-30 deposited with the CCDC.	2022-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.151(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.3431(18)
_cell_length_b                   16.633(2)
_cell_length_c                   20.226(3)
_cell_measurement_reflns_used    9660
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      56.92
_cell_measurement_theta_min      3.56
_cell_volume                     4787.8(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            65954
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.422
_diffrn_reflns_theta_min         1.648
_exptl_absorpt_coefficient_mu    1.597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_description       Block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         0.989
_refine_diff_density_min         -1.241
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         9738
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0249P)²+9.5936P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0867
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9313
_reflns_number_total             9738
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc06503c2.cif
_cod_data_source_block           1_a
_cod_depositor_comments
'Adding full bibliography for 1567012--1567013.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1567012
_shelx_shelxl_version_number     2014/7
_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   0.741
_shelx_estimated_absorpt_t_max   0.741
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Br1 Br 0.54699(2) 0.97470(2) 0.28945(2) 0.02717(8) Uani 1 1 d . . . . .
C1 C 0.66446(18) 0.77931(14) 0.49139(12) 0.0141(5) Uani 1 1 d . . . . .
C2 C 0.81377(17) 0.73925(14) 0.54060(12) 0.0131(5) Uani 1 1 d . . . . .
H2 H 0.8627 0.7786 0.5595 0.016 Uiso 1 1 calc R U . . .
C3 C 0.80907(17) 0.73279(14) 0.46363(12) 0.0136(5) Uani 1 1 d . . . . .
H3 H 0.8550 0.7698 0.4459 0.016 Uiso 1 1 calc R U . . .
C4 C 0.85445(17) 0.60845(15) 0.51204(13) 0.0156(5) Uani 1 1 d . . . . .
C5 C 0.87494(18) 0.64196(15) 0.63201(13) 0.0156(5) Uani 1 1 d . . . . .
H5A H 0.9233 0.6828 0.6466 0.019 Uiso 1 1 calc R U . . .
H5B H 0.9059 0.5887 0.6344 0.019 Uiso 1 1 calc R U . . .
C6 C 0.6855(2) 0.78213(15) 0.37222(13) 0.0171(5) Uani 1 1 d . . . . .
H6A H 0.6280 0.8153 0.3711 0.020 Uiso 1 1 calc R U . . .
H6B H 0.7358 0.8166 0.3583 0.020 Uiso 1 1 calc R U . . .
C7 C 0.86124(18) 0.62098(16) 0.39110(13) 0.0168(5) Uani 1 1 d . . . . .
H7A H 0.8957 0.5697 0.3996 0.020 Uiso 1 1 calc R U . . .
H7B H 0.9052 0.6606 0.3756 0.020 Uiso 1 1 calc R U . . .
C8 C 0.58224(18) 0.70799(15) 0.28671(12) 0.0152(5) Uani 1 1 d . . . . .
C9 C 0.74220(18) 0.67427(15) 0.29765(12) 0.0137(5) Uani 1 1 d . . . . .
H9 H 0.7911 0.7120 0.2848 0.016 Uiso 1 1 calc R U . . .
C10 C 0.68986(17) 0.63047(14) 0.23613(12) 0.0129(5) Uani 1 1 d . . . . .
H10 H 0.7126 0.6486 0.1938 0.016 Uiso 1 1 calc R U . . .
C11 C 0.76964(17) 0.53535(14) 0.30724(13) 0.0133(5) Uani 1 1 d . . . . .
C12 C 0.52453(18) 0.64257(14) 0.18069(12) 0.0149(5) Uani 1 1 d . . . . .
H12A H 0.5552 0.6515 0.1401 0.018 Uiso 1 1 calc R U . . .
H12B H 0.4753 0.6841 0.1818 0.018 Uiso 1 1 calc R U . . .
C13 C 0.69123(17) 0.48419(15) 0.19938(12) 0.0141(5) Uani 1 1 d . . . . .
H13A H 0.7346 0.4386 0.2108 0.017 Uiso 1 1 calc R U . . .
H13B H 0.7041 0.5057 0.1558 0.017 Uiso 1 1 calc R U . . .
C14 C 0.39598(18) 0.55155(15) 0.19908(12) 0.0130(5) Uani 1 1 d . . . . .
C15 C 0.51893(18) 0.49248(15) 0.15016(12) 0.0136(5) Uani 1 1 d . . . . .
H15 H 0.5356 0.5014 0.1042 0.016 Uiso 1 1 calc R U . . .
C16 C 0.43753(18) 0.43100(14) 0.15063(12) 0.0131(5) Uani 1 1 d . . . . .
H16 H 0.4094 0.4169 0.1044 0.016 Uiso 1 1 calc R U . . .
C17 C 0.57491(18) 0.37569(15) 0.20726(12) 0.0143(5) Uani 1 1 d . . . . .
C18 C 0.27201(18) 0.45138(15) 0.17853(13) 0.0160(5) Uani 1 1 d . . . . .
H18A H 0.2341 0.5010 0.1796 0.019 Uiso 1 1 calc R U . . .
H18B H 0.2558 0.4262 0.1342 0.019 Uiso 1 1 calc R U . . .
C19 C 0.43329(19) 0.28894(15) 0.19663(13) 0.0166(5) Uani 1 1 d . . . . .
H19A H 0.4802 0.2463 0.2098 0.020 Uiso 1 1 calc R U . . .
H19B H 0.3958 0.2719 0.1545 0.020 Uiso 1 1 calc R U . . .
C20 C 0.20579(17) 0.42261(15) 0.28226(13) 0.0145(5) Uani 1 1 d . . . . .
C21 C 0.27130(18) 0.31262(14) 0.23127(12) 0.0142(5) Uani 1 1 d . . . . .
H21 H 0.2443 0.2837 0.1899 0.017 Uiso 1 1 calc R U . . .
C22 C 0.22770(17) 0.28278(15) 0.29361(12) 0.0135(5) Uani 1 1 d . . . . .
H22 H 0.1746 0.2445 0.2814 0.016 Uiso 1 1 calc R U . . .
C23 C 0.38795(18) 0.25048(14) 0.30552(12) 0.0142(5) Uani 1 1 d . . . . .
C24 C 0.29657(19) 0.19228(15) 0.38926(12) 0.0146(5) Uani 1 1 d . . . . .
H24A H 0.2440 0.1545 0.3767 0.018 Uiso 1 1 calc R U . . .
H24B H 0.3547 0.1601 0.3990 0.018 Uiso 1 1 calc R U . . .
C25 C 0.53220(17) 1.02925(15) 0.49164(13) 0.0139(5) Uani 1 1 d . . . . .
C26 C 0.55748(17) 1.03498(15) 0.42597(13) 0.0147(5) Uani 1 1 d . . . . .
C27 C 0.51870(18) 0.98033(16) 0.37829(13) 0.0163(5) Uani 1 1 d . . . . .
C28 C 0.45456(18) 0.92175(16) 0.39447(13) 0.0165(5) Uani 1 1 d . . . . .
H28 H 0.4287 0.8847 0.3614 0.020 Uiso 1 1 calc R U . . .
C29 C 0.42898(17) 0.91753(15) 0.45760(13) 0.0146(5) Uani 1 1 d . . . . .
C30 C 0.36303(18) 0.85356(16) 0.47200(13) 0.0172(5) Uani 1 1 d . . . . .
C31 C 0.37575(18) 0.90133(16) 0.58896(13) 0.0166(5) Uani 1 1 d . . . . .
C32 C 0.28046(18) 0.78367(16) 0.55504(14) 0.0189(5) Uani 1 1 d . . . . .
H32A H 0.2534 0.7561 0.5137 0.023 Uiso 1 1 calc R U . . .
H32B H 0.2283 0.8101 0.5745 0.023 Uiso 1 1 calc R U . . .
C33 C 0.32547(19) 0.72104(16) 0.60416(13) 0.0181(5) Uani 1 1 d . . . . .
H33A H 0.3769 0.7471 0.6337 0.022 Uiso 1 1 calc R U . . .
H33B H 0.2779 0.7030 0.6324 0.022 Uiso 1 1 calc R U . . .
C34 C 0.4362(2) 0.67087(19) 0.52845(15) 0.0274(6) Uani 1 1 d . . . . .
H34A H 0.4839 0.7053 0.5530 0.041 Uiso 1 1 calc R U . . .
H34B H 0.4053 0.7001 0.4897 0.041 Uiso 1 1 calc R U . . .
H34C H 0.4660 0.6223 0.5135 0.041 Uiso 1 1 calc R U . . .
C35 C 0.2870(2) 0.59973(19) 0.53454(16) 0.0306(7) Uani 1 1 d . . . . .
H35A H 0.2560 0.6323 0.4978 0.046 Uiso 1 1 calc R U . . .
H35B H 0.2411 0.5844 0.5643 0.046 Uiso 1 1 calc R U . . .
H35C H 0.3134 0.5512 0.5166 0.046 Uiso 1 1 calc R U . . .
C36 C 0.4111(2) 0.59657(17) 0.62851(14) 0.0243(6) Uani 1 1 d . . . . .
H36A H 0.4333 0.5466 0.6102 0.036 Uiso 1 1 calc R U . . .
H36B H 0.3658 0.5839 0.6595 0.036 Uiso 1 1 calc R U . . .
H36C H 0.4645 0.6257 0.6522 0.036 Uiso 1 1 calc R U . . .
I1 I 0.19042(2) 0.03549(2) 0.50250(2) 0.01922(6) Uani 1 1 d . . . . .
N1 N 0.72041(15) 0.76510(13) 0.55094(10) 0.0139(4) Uani 1 1 d . . . . .
N2 N 0.71327(15) 0.75468(13) 0.44001(10) 0.0140(4) Uani 1 1 d . . . . .
N3 N 0.83639(15) 0.65815(13) 0.56359(11) 0.0148(4) Uani 1 1 d . . . . .
N4 N 0.83135(15) 0.64931(13) 0.45291(11) 0.0158(4) Uani 1 1 d . . . . .
N5 N 0.66769(16) 0.71662(13) 0.32536(11) 0.0163(4) Uani 1 1 d . . . . .
N6 N 0.59323(15) 0.65194(12) 0.23818(10) 0.0137(4) Uani 1 1 d . . . . .
N7 N 0.78370(15) 0.60852(12) 0.33887(11) 0.0155(4) Uani 1 1 d . . . . .
N8 N 0.71060(15) 0.54631(12) 0.24935(11) 0.0141(4) Uani 1 1 d . . . . .
N9 N 0.48069(15) 0.56411(12) 0.17678(11) 0.0142(4) Uani 1 1 d . . . . .
N10 N 0.37044(15) 0.47292(12) 0.18657(11) 0.0133(4) Uani 1 1 d . . . . .
N11 N 0.59513(15) 0.45462(12) 0.19299(11) 0.0146(4) Uani 1 1 d . . . . .
N12 N 0.48233(15) 0.36245(12) 0.18468(11) 0.0156(4) Uani 1 1 d . . . . .
N13 N 0.24692(15) 0.39698(12) 0.22879(11) 0.0151(4) Uani 1 1 d . . . . .
N14 N 0.19635(15) 0.35702(12) 0.32303(11) 0.0146(4) Uani 1 1 d . . . . .
N15 N 0.37089(15) 0.29597(12) 0.24816(10) 0.0139(4) Uani 1 1 d . . . . .
N16 N 0.30606(15) 0.24479(13) 0.33318(11) 0.0153(4) Uani 1 1 d . . . . .
N17 N 0.36469(16) 0.64787(14) 0.57285(11) 0.0188(5) Uani 1 1 d . . . . .
N18 N 0.34687(15) 0.84573(13) 0.53806(11) 0.0157(4) Uani 1 1 d . . . . .
O1 O 0.58569(13) 0.80715(12) 0.48543(9) 0.0202(4) Uani 1 1 d . . . . .
O2 O 0.88344(15) 0.53981(11) 0.51740(10) 0.0235(4) Uani 1 1 d . . . . .
O3 O 0.50939(13) 0.74224(12) 0.29501(10) 0.0214(4) Uani 1 1 d . . . . .
O4 O 0.80400(14) 0.47130(11) 0.32795(10) 0.0189(4) Uani 1 1 d . . . . .
O5 O 0.35003(13) 0.60202(11) 0.22456(9) 0.0186(4) Uani 1 1 d . . . . .
O6 O 0.63040(13) 0.32685(11) 0.23418(10) 0.0192(4) Uani 1 1 d . . . . .
O7 O 0.18022(14) 0.49097(11) 0.29273(10) 0.0208(4) Uani 1 1 d . . . . .
O8 O 0.46302(13) 0.22060(11) 0.32790(10) 0.0199(4) Uani 1 1 d . . . . .
O9 O 0.32443(15) 0.80951(12) 0.42857(10) 0.0255(4) Uani 1 1 d . . . . .
O10 O 0.34535(14) 0.89413(12) 0.64199(10) 0.0218(4) Uani 1 1 d . . . . .
O11 O 0.96725(18) 0.12616(14) 0.49327(13) 0.0345(5) Uani 1 1 d D . . . .
H11D H 1.0210(14) 0.106(2) 0.499(2) 0.052 Uiso 1 1 d D U . . .
H11E H 0.928(2) 0.0889(19) 0.492(2) 0.052 Uiso 1 1 d D U . . .
O12 O 0.9632(2) 0.28805(15) 0.46455(16) 0.0451(6) Uani 1 1 d D . . . .
H12D H 0.964(4) 0.2425(15) 0.483(2) 0.068 Uiso 1 1 d D U . . .
H12E H 0.949(4) 0.313(3) 0.4982(16) 0.068 Uiso 1 1 d D U . . .
O13 O 0.92110(18) 0.38353(14) 0.56732(15) 0.0413(6) Uani 1 1 d D . . . .
H13D H 0.876(2) 0.373(3) 0.589(2) 0.062 Uiso 1 1 d D U . . .
H13E H 0.916(3) 0.4328(9) 0.559(2) 0.062 Uiso 1 1 d D U . . .
O14 O 0.78836(19) 0.35559(14) 0.65340(15) 0.0412(6) Uani 1 1 d D . . . .
H14D H 0.803(3) 0.393(2) 0.6808(19) 0.062 Uiso 1 1 d D U . . .
H14E H 0.7310(11) 0.356(3) 0.638(2) 0.062 Uiso 1 1 d D U . . .
O15 O 0.87665(19) 0.30774(14) 0.33418(15) 0.0424(6) Uani 1 1 d D . . . .
H15D H 0.904(3) 0.310(3) 0.3733(11) 0.064 Uiso 1 1 d D U . . .
H15E H 0.859(3) 0.3551(12) 0.326(2) 0.064 Uiso 1 1 d D U . . .
O16 O 0.5946(2) 0.41142(19) 0.63128(13) 0.0497(7) Uani 1 1 d D . . . .
H16D H 0.6040 0.4020 0.6814 0.075 Uiso 1 1 d DR U . . .
H16E H 0.5364 0.4024 0.6211 0.075 Uiso 1 1 d DR U . . .
O17 O 0.3658(2) 0.4404(2) 0.42764(15) 0.0508(7) Uani 1 1 d D . . . .
H17D H 0.379(4) 0.480(2) 0.404(2) 0.076 Uiso 1 1 d D U . . .
H17E H 0.314(2) 0.424(3) 0.408(2) 0.076 Uiso 1 1 d D U . . .
O18 O 0.40905(18) 0.40898(15) 0.56522(14) 0.0402(6) Uani 1 1 d D . . . .
H18D H 0.368(2) 0.378(2) 0.579(2) 0.060 Uiso 1 1 d D U . . .
H18E H 0.399(3) 0.422(3) 0.5242(8) 0.060 Uiso 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
O1 C1 N1 125.8(2) . . ?
O1 C1 N2 126.1(2) . . ?
N1 C1 N2 108.1(2) . . ?
N1 C2 N3 113.9(2) . . ?
N1 C2 C3 103.89(19) . . ?
N3 C2 C3 103.72(19) . . ?
N1 C2 H2 111.6 . . ?
N3 C2 H2 111.6 . . ?
C3 C2 H2 111.6 . . ?
N2 C3 N4 114.3(2) . . ?
N2 C3 C2 103.58(19) . . ?
N4 C3 C2 103.51(19) . . ?
N2 C3 H3 111.6 . . ?
N4 C3 H3 111.6 . . ?
C2 C3 H3 111.6 . . ?
O2 C4 N4 125.6(2) . . ?
O2 C4 N3 126.1(2) . . ?
N4 C4 N3 108.2(2) . . ?
N3 C5 N14 112.4(2) . 3_666 ?
N3 C5 H5A 109.1 . . ?
N14 C5 H5A 109.1 3_666 . ?
N3 C5 H5B 109.1 . . ?
N14 C5 H5B 109.1 3_666 . ?
H5A C5 H5B 107.9 . . ?
N5 C6 N2 112.8(2) . . ?
N5 C6 H6A 109.0 . . ?
N2 C6 H6A 109.0 . . ?
N5 C6 H6B 109.0 . . ?
N2 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
N4 C7 N7 113.1(2) . . ?
N4 C7 H7A 109.0 . . ?
N7 C7 H7A 109.0 . . ?
N4 C7 H7B 109.0 . . ?
N7 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
O3 C8 N5 126.2(2) . . ?
O3 C8 N6 126.2(2) . . ?
N5 C8 N6 107.6(2) . . ?
N5 C9 N7 114.3(2) . . ?
N5 C9 C10 103.4(2) . . ?
N7 C9 C10 103.22(19) . . ?
N5 C9 H9 111.8 . . ?
N7 C9 H9 111.8 . . ?
C10 C9 H9 111.8 . . ?
N6 C10 N8 114.3(2) . . ?
N6 C10 C9 103.43(19) . . ?
N8 C10 C9 103.76(19) . . ?
N6 C10 H10 111.6 . . ?
N8 C10 H10 111.6 . . ?
C9 C10 H10 111.6 . . ?
O4 C11 N8 126.0(2) . . ?
O4 C11 N7 125.4(2) . . ?
N8 C11 N7 108.6(2) . . ?
N6 C12 N9 113.1(2) . . ?
N6 C12 H12A 109.0 . . ?
N9 C12 H12A 109.0 . . ?
N6 C12 H12B 109.0 . . ?
N9 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
N8 C13 N11 113.6(2) . . ?
N8 C13 H13A 108.8 . . ?
N11 C13 H13A 108.8 . . ?
N8 C13 H13B 108.8 . . ?
N11 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
O5 C14 N9 125.8(2) . . ?
O5 C14 N10 126.0(2) . . ?
N9 C14 N10 108.3(2) . . ?
N9 C15 N11 115.4(2) . . ?
N9 C15 C16 102.7(2) . . ?
N11 C15 C16 102.80(19) . . ?
N9 C15 H15 111.7 . . ?
N11 C15 H15 111.7 . . ?
C16 C15 H15 111.7 . . ?
N12 C16 N10 115.1(2) . . ?
N12 C16 C15 103.5(2) . . ?
N10 C16 C15 103.42(19) . . ?
N12 C16 H16 111.4 . . ?
N10 C16 H16 111.4 . . ?
C15 C16 H16 111.4 . . ?
O6 C17 N12 126.6(2) . . ?
O6 C17 N11 125.8(2) . . ?
N12 C17 N11 107.7(2) . . ?
N13 C18 N10 113.8(2) . . ?
N13 C18 H18A 108.8 . . ?
N10 C18 H18A 108.8 . . ?
N13 C18 H18B 108.8 . . ?
N10 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
N12 C19 N15 113.9(2) . . ?
N12 C19 H19A 108.8 . . ?
N15 C19 H19A 108.8 . . ?
N12 C19 H19B 108.8 . . ?
N15 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
O7 C20 N13 126.7(2) . . ?
O7 C20 N14 125.2(2) . . ?
N13 C20 N14 108.1(2) . . ?
N13 C21 N15 114.8(2) . . ?
N13 C21 C22 102.58(19) . . ?
N15 C21 C22 103.36(19) . . ?
N13 C21 H21 111.8 . . ?
N15 C21 H21 111.8 . . ?
C22 C21 H21 111.8 . . ?
N16 C22 N14 113.7(2) . . ?
N16 C22 C21 103.02(19) . . ?
N14 C22 C21 103.58(19) . . ?
N16 C22 H22 112.0 . . ?
N14 C22 H22 112.0 . . ?
C21 C22 H22 112.0 . . ?
O8 C23 N16 125.7(2) . . ?
O8 C23 N15 126.2(2) . . ?
N16 C23 N15 108.1(2) . . ?
N1 C24 N16 113.6(2) 3_666 . ?
N1 C24 H24A 108.9 3_666 . ?
N16 C24 H24A 108.9 . . ?
N1 C24 H24B 108.9 3_666 . ?
N16 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C25 C25 C29 117.9(3) 3_676 3_676 ?
C25 C25 C26 121.3(3) 3_676 . ?
C29 C25 C26 120.8(2) 3_676 . ?
C27 C26 C25 118.5(2) . . ?
C27 C26 C31 122.6(2) . 3_676 ?
C25 C26 C31 118.9(2) . 3_676 ?
C26 C27 C28 120.6(2) . . ?
C26 C27 Br1 125.2(2) . . ?
C28 C27 Br1 114.23(19) . . ?
C29 C28 C27 120.7(2) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C25 121.0(2) . 3_676 ?
C28 C29 C30 118.2(2) . . ?
C25 C29 C30 120.7(2) 3_676 . ?
O9 C30 N18 121.3(2) . . ?
O9 C30 C29 122.3(2) . . ?
N18 C30 C29 116.4(2) . . ?
O10 C31 N18 118.5(2) . . ?
O10 C31 C26 124.2(2) . 3_676 ?
N18 C31 C26 117.3(2) . 3_676 ?
N18 C32 C33 113.4(2) . . ?
N18 C32 H32A 108.9 . . ?
C33 C32 H32A 108.9 . . ?
N18 C32 H32B 108.9 . . ?
C33 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
N17 C33 C32 115.2(2) . . ?
N17 C33 H33A 108.5 . . ?
C32 C33 H33A 108.5 . . ?
N17 C33 H33B 108.5 . . ?
C32 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
N17 C34 H34A 109.5 . . ?
N17 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N17 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N17 C35 H35A 109.5 . . ?
N17 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N17 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N17 C36 H36A 109.5 . . ?
N17 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N17 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C1 N1 C2 111.9(2) . . ?
C1 N1 C24 120.3(2) . 3_666 ?
C2 N1 C24 121.4(2) . 3_666 ?
C1 N2 C3 112.0(2) . . ?
C1 N2 C6 120.7(2) . . ?
C3 N2 C6 121.9(2) . . ?
C4 N3 C5 121.6(2) . . ?
C4 N3 C2 111.7(2) . . ?
C5 N3 C2 121.5(2) . . ?
C4 N4 C3 112.1(2) . . ?
C4 N4 C7 121.5(2) . . ?
C3 N4 C7 122.4(2) . . ?
C8 N5 C6 121.5(2) . . ?
C8 N5 C9 112.1(2) . . ?
C6 N5 C9 122.8(2) . . ?
C8 N6 C12 121.5(2) . . ?
C8 N6 C10 112.7(2) . . ?
C12 N6 C10 121.1(2) . . ?
C11 N7 C7 121.3(2) . . ?
C11 N7 C9 111.8(2) . . ?
C7 N7 C9 122.1(2) . . ?
C11 N8 C13 123.1(2) . . ?
C11 N8 C10 112.2(2) . . ?
C13 N8 C10 122.9(2) . . ?
C14 N9 C15 113.1(2) . . ?
C14 N9 C12 121.3(2) . . ?
C15 N9 C12 125.6(2) . . ?
C14 N10 C18 119.4(2) . . ?
C14 N10 C16 111.8(2) . . ?
C18 N10 C16 121.5(2) . . ?
C17 N11 C15 112.0(2) . . ?
C17 N11 C13 121.6(2) . . ?
C15 N11 C13 122.8(2) . . ?
C17 N12 C16 112.9(2) . . ?
C17 N12 C19 123.6(2) . . ?
C16 N12 C19 123.5(2) . . ?
C20 N13 C18 122.3(2) . . ?
C20 N13 C21 113.8(2) . . ?
C18 N13 C21 123.6(2) . . ?
C20 N14 C5 119.5(2) . 3_666 ?
C20 N14 C22 111.4(2) . . ?
C5 N14 C22 122.7(2) 3_666 . ?
C23 N15 C21 111.6(2) . . ?
C23 N15 C19 119.7(2) . . ?
C21 N15 C19 121.3(2) . . ?
C23 N16 C22 113.1(2) . . ?
C23 N16 C24 122.1(2) . . ?
C22 N16 C24 123.7(2) . . ?
C34 N17 C36 108.8(2) . . ?
C34 N17 C35 110.2(2) . . ?
C36 N17 C35 108.3(2) . . ?
C34 N17 C33 111.4(2) . . ?
C36 N17 C33 107.3(2) . . ?
C35 N17 C33 110.7(2) . . ?
C30 N18 C31 124.9(2) . . ?
C30 N18 C32 118.6(2) . . ?
C31 N18 C32 115.4(2) . . ?
H11D O11 H11E 108(4) . . ?
H12D O12 H12E 94(5) . . ?
H13D O13 H13E 105(5) . . ?
H14D O14 H14E 113(5) . . ?
H15D O15 H15E 103(5) . . ?
H16D O16 H16E 102.7 . . ?
H17D O17 H17E 104(5) . . ?
H18D O18 H18E 115(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
Br1 C27 1.893(3) . ?
C1 O1 1.213(3) . ?
C1 N1 1.382(3) . ?
C1 N2 1.385(3) . ?
C2 N1 1.446(3) . ?
C2 N3 1.450(3) . ?
C2 C3 1.554(3) . ?
C2 H2 1.0000 . ?
C3 N2 1.444(3) . ?
C3 N4 1.447(3) . ?
C3 H3 1.0000 . ?
C4 O2 1.215(3) . ?
C4 N4 1.380(3) . ?
C4 N3 1.380(3) . ?
C5 N3 1.450(3) . ?
C5 N14 1.451(3) 3_666 ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N5 1.446(3) . ?
C6 N2 1.453(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N4 1.450(3) . ?
C7 N7 1.450(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O3 1.220(3) . ?
C8 N5 1.377(3) . ?
C8 N6 1.377(3) . ?
C9 N5 1.450(3) . ?
C9 N7 1.457(3) . ?
C9 C10 1.552(3) . ?
C9 H9 1.0000 . ?
C10 N6 1.437(3) . ?
C10 N8 1.449(3) . ?
C10 H10 1.0000 . ?
C11 O4 1.225(3) . ?
C11 N8 1.369(3) . ?
C11 N7 1.378(3) . ?
C12 N6 1.436(3) . ?
C12 N9 1.447(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N8 1.448(3) . ?
C13 N11 1.454(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 O5 1.220(3) . ?
C14 N9 1.364(3) . ?
C14 N10 1.373(3) . ?
C15 N9 1.443(3) . ?
C15 N11 1.451(3) . ?
C15 C16 1.553(3) . ?
C15 H15 1.0000 . ?
C16 N12 1.441(3) . ?
C16 N10 1.454(3) . ?
C16 H16 1.0000 . ?
C17 O6 1.217(3) . ?
C17 N12 1.367(3) . ?
C17 N11 1.383(3) . ?
C18 N13 1.440(3) . ?
C18 N10 1.446(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 N12 1.446(3) . ?
C19 N15 1.460(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O7 1.221(3) . ?
C20 N13 1.363(3) . ?
C20 N14 1.384(3) . ?
C21 N13 1.445(3) . ?
C21 N15 1.453(3) . ?
C21 C22 1.557(3) . ?
C21 H21 1.0000 . ?
C22 N16 1.442(3) . ?
C22 N14 1.465(3) . ?
C22 H22 1.0000 . ?
C23 O8 1.221(3) . ?
C23 N16 1.366(3) . ?
C23 N15 1.381(3) . ?
C24 N1 1.448(3) 3_666 ?
C24 N16 1.451(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C25 1.412(5) 3_676 ?
C25 C29 1.416(4) 3_676 ?
C25 C26 1.423(4) . ?
C26 C27 1.390(4) . ?
C26 C31 1.484(4) 3_676 ?
C27 C28 1.406(4) . ?
C28 C29 1.373(4) . ?
C28 H28 0.9500 . ?
C29 C25 1.416(4) 3_676 ?
C29 C30 1.476(4) . ?
C30 O9 1.222(3) . ?
C30 N18 1.390(3) . ?
C31 O10 1.213(3) . ?
C31 N18 1.407(3) . ?
C31 C26 1.484(4) 3_676 ?
C32 N18 1.474(3) . ?
C32 C33 1.526(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 N17 1.512(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 N17 1.494(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 N17 1.506(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 N17 1.501(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
N1 C24 1.448(3) 3_666 ?
N14 C5 1.451(3) 3_666 ?
O11 H11D 0.837(10) . ?
O11 H11E 0.838(10) . ?
O12 H12D 0.842(10) . ?
O12 H12E 0.843(10) . ?
O13 H13D 0.843(10) . ?
O13 H13E 0.839(10) . ?
O14 H14D 0.843(10) . ?
O14 H14E 0.842(10) . ?
O15 H15D 0.841(10) . ?
O15 H15E 0.838(10) . ?
O16 H16D 1.0182 . ?
O16 H16E 0.8475 . ?
O17 H17D 0.849(10) . ?
O17 H17E 0.849(10) . ?
O18 H18D 0.851(10) . ?
O18 H18E 0.853(10) . ?
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
N1 C2 C3 N2 -0.8(2) . . . . ?
N3 C2 C3 N2 118.5(2) . . . . ?
N1 C2 C3 N4 -120.3(2) . . . . ?
N3 C2 C3 N4 -1.0(2) . . . . ?
N5 C9 C10 N6 -1.4(2) . . . . ?
N7 C9 C10 N6 118.0(2) . . . . ?
N5 C9 C10 N8 -121.0(2) . . . . ?
N7 C9 C10 N8 -1.6(2) . . . . ?
N9 C15 C16 N12 -128.5(2) . . . . ?
N11 C15 C16 N12 -8.4(2) . . . . ?
N9 C15 C16 N10 -8.2(2) . . . . ?
N11 C15 C16 N10 111.9(2) . . . . ?
N13 C21 C22 N16 -126.4(2) . . . . ?
N15 C21 C22 N16 -6.7(2) . . . . ?
N13 C21 C22 N14 -7.7(2) . . . . ?
N15 C21 C22 N14 111.9(2) . . . . ?
C25 C25 C26 C27 -1.3(4) 3_676 . . . ?
C29 C25 C26 C27 178.8(2) 3_676 . . . ?
C25 C25 C26 C31 178.9(3) 3_676 . . 3_676 ?
C29 C25 C26 C31 -1.0(4) 3_676 . . 3_676 ?
C25 C26 C27 C28 1.2(4) . . . . ?
C31 C26 C27 C28 -179.0(2) 3_676 . . . ?
C25 C26 C27 Br1 -177.20(18) . . . . ?
C31 C26 C27 Br1 2.6(4) 3_676 . . . ?
C26 C27 C28 C29 0.1(4) . . . . ?
Br1 C27 C28 C29 178.65(19) . . . . ?
C27 C28 C29 C25 -1.3(4) . . . 3_676 ?
C27 C28 C29 C30 -178.6(2) . . . . ?
C28 C29 C30 O9 -6.7(4) . . . . ?
C25 C29 C30 O9 175.9(2) 3_676 . . . ?
C28 C29 C30 N18 173.2(2) . . . . ?
C25 C29 C30 N18 -4.1(4) 3_676 . . . ?
N18 C32 C33 N17 -90.8(3) . . . . ?
O1 C1 N1 C2 -174.2(2) . . . . ?
N2 C1 N1 C2 7.1(3) . . . . ?
O1 C1 N1 C24 -22.0(4) . . . 3_666 ?
N2 C1 N1 C24 159.3(2) . . . 3_666 ?
N3 C2 N1 C1 -115.9(2) . . . . ?
C3 C2 N1 C1 -3.8(3) . . . . ?
N3 C2 N1 C24 92.3(3) . . . 3_666 ?
C3 C2 N1 C24 -155.6(2) . . . 3_666 ?
O1 C1 N2 C3 173.6(2) . . . . ?
N1 C1 N2 C3 -7.7(3) . . . . ?
O1 C1 N2 C6 18.9(4) . . . . ?
N1 C1 N2 C6 -162.3(2) . . . . ?
N4 C3 N2 C1 117.0(2) . . . . ?
C2 C3 N2 C1 5.1(3) . . . . ?
N4 C3 N2 C6 -88.7(3) . . . . ?
C2 C3 N2 C6 159.4(2) . . . . ?
N5 C6 N2 C1 -124.8(2) . . . . ?
N5 C6 N2 C3 83.0(3) . . . . ?
O2 C4 N3 C5 17.9(4) . . . . ?
N4 C4 N3 C5 -163.8(2) . . . . ?
O2 C4 N3 C2 172.8(3) . . . . ?
N4 C4 N3 C2 -8.9(3) . . . . ?
N14 C5 N3 C4 -128.9(2) 3_666 . . . ?
N14 C5 N3 C2 78.6(3) 3_666 . . . ?
N1 C2 N3 C4 118.2(2) . . . . ?
C3 C2 N3 C4 6.0(3) . . . . ?
N1 C2 N3 C5 -86.8(3) . . . . ?
C3 C2 N3 C5 161.0(2) . . . . ?
O2 C4 N4 C3 -173.5(3) . . . . ?
N3 C4 N4 C3 8.1(3) . . . . ?
O2 C4 N4 C7 -15.6(4) . . . . ?
N3 C4 N4 C7 166.1(2) . . . . ?
N2 C3 N4 C4 -116.1(2) . . . . ?
C2 C3 N4 C4 -4.2(3) . . . . ?
N2 C3 N4 C7 86.1(3) . . . . ?
C2 C3 N4 C7 -162.0(2) . . . . ?
N7 C7 N4 C4 123.7(3) . . . . ?
N7 C7 N4 C3 -80.6(3) . . . . ?
O3 C8 N5 C6 -14.4(4) . . . . ?
N6 C8 N5 C6 167.4(2) . . . . ?
O3 C8 N5 C9 -173.6(2) . . . . ?
N6 C8 N5 C9 8.2(3) . . . . ?
N2 C6 N5 C8 122.4(3) . . . . ?
N2 C6 N5 C9 -80.7(3) . . . . ?
N7 C9 N5 C8 -115.5(2) . . . . ?
C10 C9 N5 C8 -4.0(3) . . . . ?
N7 C9 N5 C6 85.6(3) . . . . ?
C10 C9 N5 C6 -162.9(2) . . . . ?
O3 C8 N6 C12 16.5(4) . . . . ?
N5 C8 N6 C12 -165.2(2) . . . . ?
O3 C8 N6 C10 172.5(2) . . . . ?
N5 C8 N6 C10 -9.3(3) . . . . ?
N9 C12 N6 C8 -117.1(2) . . . . ?
N9 C12 N6 C10 89.0(3) . . . . ?
N8 C10 N6 C8 118.6(2) . . . . ?
C9 C10 N6 C8 6.6(3) . . . . ?
N8 C10 N6 C12 -85.3(3) . . . . ?
C9 C10 N6 C12 162.6(2) . . . . ?
O4 C11 N7 C7 17.3(4) . . . . ?
N8 C11 N7 C7 -163.1(2) . . . . ?
O4 C11 N7 C9 173.2(2) . . . . ?
N8 C11 N7 C9 -7.2(3) . . . . ?
N4 C7 N7 C11 -124.2(2) . . . . ?
N4 C7 N7 C9 82.4(3) . . . . ?
N5 C9 N7 C11 116.9(2) . . . . ?
C10 C9 N7 C11 5.4(3) . . . . ?
N5 C9 N7 C7 -87.4(3) . . . . ?
C10 C9 N7 C7 161.0(2) . . . . ?
O4 C11 N8 C13 -9.2(4) . . . . ?
N7 C11 N8 C13 171.2(2) . . . . ?
O4 C11 N8 C10 -174.4(2) . . . . ?
N7 C11 N8 C10 6.0(3) . . . . ?
N11 C13 N8 C11 112.3(3) . . . . ?
N11 C13 N8 C10 -84.2(3) . . . . ?
N6 C10 N8 C11 -114.5(2) . . . . ?
C9 C10 N8 C11 -2.6(3) . . . . ?
N6 C10 N8 C13 80.4(3) . . . . ?
C9 C10 N8 C13 -167.7(2) . . . . ?
O5 C14 N9 C15 178.9(2) . . . . ?
N10 C14 N9 C15 -2.4(3) . . . . ?
O5 C14 N9 C12 -1.1(4) . . . . ?
N10 C14 N9 C12 177.6(2) . . . . ?
N11 C15 N9 C14 -104.2(2) . . . . ?
C16 C15 N9 C14 6.8(3) . . . . ?
N11 C15 N9 C12 75.8(3) . . . . ?
C16 C15 N9 C12 -173.2(2) . . . . ?
N6 C12 N9 C14 96.9(3) . . . . ?
N6 C12 N9 C15 -83.0(3) . . . . ?
O5 C14 N10 C18 24.5(4) . . . . ?
N9 C14 N10 C18 -154.2(2) . . . . ?
O5 C14 N10 C16 175.1(2) . . . . ?
N9 C14 N10 C16 -3.6(3) . . . . ?
N13 C18 N10 C14 -116.4(2) . . . . ?
N13 C18 N10 C16 95.9(3) . . . . ?
N12 C16 N10 C14 119.6(2) . . . . ?
C15 C16 N10 C14 7.5(3) . . . . ?
N12 C16 N10 C18 -90.5(3) . . . . ?
C15 C16 N10 C18 157.4(2) . . . . ?
O6 C17 N11 C15 169.4(2) . . . . ?
N12 C17 N11 C15 -9.6(3) . . . . ?
O6 C17 N11 C13 10.3(4) . . . . ?
N12 C17 N11 C13 -168.6(2) . . . . ?
N9 C15 N11 C17 122.2(2) . . . . ?
C16 C15 N11 C17 11.2(3) . . . . ?
N9 C15 N11 C13 -79.1(3) . . . . ?
C16 C15 N11 C13 170.0(2) . . . . ?
N8 C13 N11 C17 -116.6(3) . . . . ?
N8 C13 N11 C15 86.6(3) . . . . ?
O6 C17 N12 C16 -175.6(2) . . . . ?
N11 C17 N12 C16 3.4(3) . . . . ?
O6 C17 N12 C19 7.4(4) . . . . ?
N11 C17 N12 C19 -173.7(2) . . . . ?
N10 C16 N12 C17 -108.6(2) . . . . ?
C15 C16 N12 C17 3.4(3) . . . . ?
N10 C16 N12 C19 68.4(3) . . . . ?
C15 C16 N12 C19 -179.5(2) . . . . ?
N15 C19 N12 C17 103.7(3) . . . . ?
N15 C19 N12 C16 -73.0(3) . . . . ?
O7 C20 N13 C18 4.7(4) . . . . ?
N14 C20 N13 C18 -176.2(2) . . . . ?
O7 C20 N13 C21 178.6(2) . . . . ?
N14 C20 N13 C21 -2.2(3) . . . . ?
N10 C18 N13 C20 99.7(3) . . . . ?
N10 C18 N13 C21 -73.6(3) . . . . ?
N15 C21 N13 C20 -104.9(2) . . . . ?
C22 C21 N13 C20 6.4(3) . . . . ?
N15 C21 N13 C18 68.9(3) . . . . ?
C22 C21 N13 C18 -179.7(2) . . . . ?
O7 C20 N14 C5 23.0(4) . . . 3_666 ?
N13 C20 N14 C5 -156.2(2) . . . 3_666 ?
O7 C20 N14 C22 175.7(2) . . . . ?
N13 C20 N14 C22 -3.4(3) . . . . ?
N16 C22 N14 C20 118.2(2) . . . . ?
C21 C22 N14 C20 7.1(3) . . . . ?
N16 C22 N14 C5 -90.1(3) . . . 3_666 ?
C21 C22 N14 C5 158.8(2) . . . 3_666 ?
O8 C23 N15 C21 172.1(2) . . . . ?
N16 C23 N15 C21 -8.1(3) . . . . ?
O8 C23 N15 C19 21.8(4) . . . . ?
N16 C23 N15 C19 -158.4(2) . . . . ?
N13 C21 N15 C23 120.1(2) . . . . ?
C22 C21 N15 C23 9.2(3) . . . . ?
N13 C21 N15 C19 -90.2(3) . . . . ?
C22 C21 N15 C19 159.0(2) . . . . ?
N12 C19 N15 C23 -117.3(3) . . . . ?
N12 C19 N15 C21 95.4(3) . . . . ?
O8 C23 N16 C22 -176.9(2) . . . . ?
N15 C23 N16 C22 3.2(3) . . . . ?
O8 C23 N16 C24 -8.4(4) . . . . ?
N15 C23 N16 C24 171.8(2) . . . . ?
N14 C22 N16 C23 -108.9(2) . . . . ?
C21 C22 N16 C23 2.4(3) . . . . ?
N14 C22 N16 C24 82.7(3) . . . . ?
C21 C22 N16 C24 -165.9(2) . . . . ?
N1 C24 N16 C23 115.8(3) 3_666 . . . ?
N1 C24 N16 C22 -76.9(3) 3_666 . . . ?
C32 C33 N17 C34 57.3(3) . . . . ?
C32 C33 N17 C36 176.3(2) . . . . ?
C32 C33 N17 C35 -65.7(3) . . . . ?
O9 C30 N18 C31 -169.1(2) . . . . ?
C29 C30 N18 C31 11.0(4) . . . . ?
O9 C30 N18 C32 -1.0(4) . . . . ?
C29 C30 N18 C32 179.0(2) . . . . ?
O10 C31 N18 C30 169.0(2) . . . . ?
C26 C31 N18 C30 -11.5(4) 3_676 . . . ?
O10 C31 N18 C32 0.5(3) . . . . ?
C26 C31 N18 C32 -179.9(2) 3_676 . . . ?
C33 C32 N18 C30 119.1(3) . . . . ?
C33 C32 N18 C31 -71.7(3) . . . . ?
