#------------------------------------------------------------------------------
#$Date: 2024-03-04 05:30:18 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290049 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/82/7248267.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_7248267
loop_
_publ_author_name
'Nalawade, Sachin A.'
'Kumar, Mothukuri Ganesh'
'Puneeth Kumar, DRGKoppalu R.'
'Singh, Manjeet'
'Dey, Sanjit'
'Gopi, Hosahudya N.'
_publ_section_title
;
 Crystal structure analysis of helix--turn--helix type motifs in
 α,γ-hybrid peptides
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              913
_journal_page_last               917
_journal_paper_doi               10.1039/D3CE01236K
_journal_volume                  26
_journal_year                    2024
_chemical_absolute_configuration (7R,15S,E,E)
_chemical_formula_moiety         'C45 H72 N8 O8'
_chemical_formula_sum            'C45 H72 N8 O8'
_chemical_formula_weight         853.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-01-10 deposited with the CCDC.	2024-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.42(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.73(10)
_cell_length_b                   10.52(6)
_cell_length_c                   28.85(16)
_cell_measurement_reflns_used    22799
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.333
_cell_measurement_theta_min      1.987
_cell_volume                     5309(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  microfocus
_diffrn_measurement_method       APEXIII
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1393
_diffrn_reflns_av_unetI/netI     0.2435
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            66655
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.333
_diffrn_reflns_theta_min         1.987
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,2008
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_description       needle
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.949
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.2(18)
_refine_ls_extinction_coef       0.0125(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1109
_refine_ls_number_reflns         22799
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.2139
_refine_ls_R_factor_gt           0.1070
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1405P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2415
_refine_ls_wR_factor_ref         0.2902
_reflns_Friedel_coverage         0.904
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                11295
_reflns_number_total             22799
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce01236k2.cif
_cod_data_source_block           P3
_cod_original_cell_volume        5309(50)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7248267
_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   0.992
_shelx_estimated_absorpt_t_max   0.995
_exptl_absorpt_special_details   multi-scan
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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
C1 C 0.3126(4) 0.9638(8) 0.9456(3) 0.0299(19) Uani 1 1 d . . . . .
N1 N 0.3506(4) 0.8901(6) 0.9807(2) 0.0337(17) Uani 1 1 d . . . . .
H1A H 0.3313 0.8773 1.0065 0.040 Uiso 1 1 calc R U . . .
H1B H 0.3946 0.8552 0.9775 0.040 Uiso 1 1 calc R U . . .
O1 O 0.2517(3) 1.0152(5) 0.94737(18) 0.0362(14) Uani 1 1 d . . . . .
C2 C 0.3576(4) 0.9932(8) 0.9045(3) 0.034(2) Uani 1 1 d . . . . .
N2 N 0.3862(4) 0.8701(6) 0.8860(2) 0.0312(16) Uani 1 1 d . . . . .
H2 H 0.4343 0.8651 0.8822 0.037 Uiso 1 1 calc R U . . .
O2 O 0.2735(3) 0.7661(5) 0.88199(18) 0.0352(14) Uani 1 1 d . . . . .
C3 C 0.4260(5) 1.0760(8) 0.9225(3) 0.042(2) Uani 1 1 d . . . . .
H3A H 0.4607 1.0298 0.9467 0.063 Uiso 1 1 calc R U . . .
H3B H 0.4086 1.1540 0.9360 0.063 Uiso 1 1 calc R U . . .
H3C H 0.4528 1.0978 0.8965 0.063 Uiso 1 1 calc R U . . .
N3 N 0.5225(3) 0.6402(6) 0.9250(2) 0.0280(15) Uani 1 1 d . . . . .
H3 H 0.5500 0.6065 0.9054 0.034 Uiso 1 1 calc R U . . .
O3 O 0.5119(3) 0.8057(5) 0.97487(18) 0.0322(13) Uani 1 1 d . . . . .
C4 C 0.3059(5) 1.0616(9) 0.8658(3) 0.049(3) Uani 1 1 d . . . . .
H4A H 0.3336 1.0779 0.8396 0.074 Uiso 1 1 calc R U . . .
H4B H 0.2896 1.1425 0.8777 0.074 Uiso 1 1 calc R U . . .
H4C H 0.2609 1.0089 0.8548 0.074 Uiso 1 1 calc R U . . .
N4 N 0.6385(4) 0.7762(7) 0.8906(2) 0.0382(18) Uani 1 1 d . . . . .
H4 H 0.6782 0.7291 0.8871 0.046 Uiso 1 1 calc R U . . .
O4 O 0.5316(3) 0.8734(6) 0.85345(18) 0.0401(15) Uani 1 1 d . . . . .
C5 C 0.3411(4) 0.7693(9) 0.8754(3) 0.034(2) Uani 1 1 d . . . . .
N5 N 0.6718(3) 0.8139(6) 0.6329(2) 0.0268(15) Uani 1 1 d . . . . .
H5 H 0.6743 0.7304 0.6335 0.032 Uiso 1 1 calc R U . . .
O5 O 0.7373(3) 0.9982(5) 0.63381(18) 0.0325(13) Uani 1 1 d . . . . .
C6 C 0.3770(5) 0.6567(7) 0.8537(3) 0.032(2) Uani 1 1 d . . . . .
H6A H 0.4238 0.6867 0.8424 0.038 Uiso 1 1 calc R U . . .
H6B H 0.3409 0.6274 0.8260 0.038 Uiso 1 1 calc R U . . .
N6 N 0.8152(3) 0.6859(6) 0.6550(2) 0.0255(14) Uani 1 1 d . . . . .
H6 H 0.8199 0.6130 0.6408 0.031 Uiso 1 1 calc R U . . .
O6 O 0.8031(3) 0.7839(5) 0.72346(17) 0.0312(13) Uani 1 1 d . . . . .
C7 C 0.3991(4) 0.5393(8) 0.8873(3) 0.034(2) Uani 1 1 d . . . . .
N7 N 0.7076(3) 0.4030(6) 0.6734(2) 0.0297(15) Uani 1 1 d . . . . .
H7 H 0.7329 0.3315 0.6796 0.036 Uiso 1 1 calc R U . . .
O7 O 0.6540(3) 0.5375(5) 0.61486(19) 0.0351(13) Uani 1 1 d . . . . .
C8 C 0.3270(4) 0.4799(9) 0.9016(3) 0.038(2) Uani 1 1 d . . . . .
H8A H 0.3413 0.4047 0.9212 0.057 Uiso 1 1 calc R U . . .
H8B H 0.2915 0.4549 0.8734 0.057 Uiso 1 1 calc R U . . .
H8C H 0.3022 0.5421 0.9194 0.057 Uiso 1 1 calc R U . . .
N8 N 0.7734(3) 0.2662(6) 0.6088(2) 0.0338(16) Uani 1 1 d . . . . .
H8 H 0.7732 0.1830 0.6119 0.041 Uiso 1 1 calc R U . . .
O8 O 0.8461(3) 0.4469(5) 0.61351(19) 0.0385(14) Uani 1 1 d . . . . .
C9 C 0.4366(5) 0.4402(9) 0.8586(3) 0.049(2) Uani 1 1 d . . . . .
H9C H 0.4761 0.4816 0.8438 0.073 Uiso 1 1 calc R U . . .
H9D H 0.3976 0.4037 0.8342 0.073 Uiso 1 1 calc R U . . .
H9E H 0.4598 0.3725 0.8795 0.073 Uiso 1 1 calc R U . . .
N9 N -0.1562(4) 0.5004(6) 0.9778(2) 0.0351(17) Uani 1 1 d . . . . .
H9A H -0.1793 0.5162 1.0019 0.042 Uiso 1 1 calc R U . . .
H9B H -0.1109 0.5335 0.9767 0.042 Uiso 1 1 calc R U . . .
O9 O -0.2536(3) 0.3775(5) 0.94295(18) 0.0354(14) Uani 1 1 d . . . . .
C10 C 0.4529(4) 0.5749(8) 0.9320(3) 0.0272(18) Uani 1 1 d . . . . .
H10A H 0.4249 0.6300 0.9512 0.033 Uiso 1 1 calc R U . . .
H10B H 0.4673 0.4964 0.9503 0.033 Uiso 1 1 calc R U . . .
N10 N -0.1152(3) 0.5193(6) 0.8850(2) 0.0324(9) Uani 1 1 d . . . . .
H10 H -0.0666 0.5237 0.8822 0.039 Uiso 1 1 calc R U . . .
O10 O -0.2282(3) 0.6276(5) 0.87638(18) 0.0320(13) Uani 1 1 d . . . . .
C11 C 0.5475(4) 0.7503(8) 0.9471(3) 0.0288(19) Uani 1 1 d . . . . .
N11 N 0.0215(3) 0.7526(7) 0.9278(2) 0.0331(17) Uani 1 1 d . . . . .
H11 H 0.0514 0.7871 0.9097 0.040 Uiso 1 1 calc R U . . .
O11 O 0.0056(3) 0.5898(5) 0.97674(18) 0.0352(13) Uani 1 1 d . . . . .
C12 C 0.6244(4) 0.8033(8) 0.9392(3) 0.032(2) Uani 1 1 d . . . . .
N12 N 0.1403(3) 0.6183(7) 0.8982(2) 0.0325(17) Uani 1 1 d . . . . .
H12 H 0.1813 0.6627 0.8952 0.039 Uiso 1 1 calc R U . . .
O12 O 0.0336(3) 0.5204(6) 0.85933(18) 0.0408(15) Uani 1 1 d . . . . .
C13 C 0.6854(4) 0.7222(8) 0.9727(3) 0.033(2) Uani 1 1 d . . . . .
H13A H 0.6802 0.6324 0.9637 0.049 Uiso 1 1 calc R U . . .
H13B H 0.6771 0.7322 1.0052 0.049 Uiso 1 1 calc R U . . .
H13C H 0.7369 0.7517 0.9699 0.049 Uiso 1 1 calc R U . . .
N13 N 0.1472(3) 0.6085(6) 0.6383(2) 0.0252(14) Uani 1 1 d . . . . .
H13 H 0.1534 0.5258 0.6414 0.030 Uiso 1 1 calc R U . . .
O13 O 0.2064(3) 0.7947(5) 0.6313(2) 0.0450(15) Uani 1 1 d . . . . .
C14 C 0.6330(4) 0.9411(9) 0.9515(3) 0.042(2) Uani 1 1 d . . . . .
H14A H 0.6848 0.9691 0.9487 0.062 Uiso 1 1 calc R U . . .
H14B H 0.6242 0.9539 0.9838 0.062 Uiso 1 1 calc R U . . .
H14C H 0.5956 0.9906 0.9300 0.062 Uiso 1 1 calc R U . . .
N14 N 0.2893(4) 0.4887(7) 0.6540(2) 0.0415(18) Uani 1 1 d . . . . .
H14 H 0.2922 0.4131 0.6414 0.050 Uiso 1 1 calc R U . . .
O14 O 0.2894(3) 0.5999(7) 0.7230(2) 0.0594(18) Uani 1 1 d . . . . .
C15 C 0.5937(4) 0.8201(9) 0.8521(3) 0.035(2) Uani 1 1 d . . . . .
N15 N 0.1874(4) 0.2097(7) 0.6924(2) 0.046(2) Uani 1 1 d . . . . .
H15 H 0.2121 0.1373 0.6977 0.056 Uiso 1 1 calc R U . . .
O15 O 0.1208(3) 0.3361(5) 0.63636(18) 0.0375(13) Uani 1 1 d . . . . .
C16 C 0.6249(4) 0.8057(8) 0.8075(3) 0.032(2) Uani 1 1 d . . . . .
H16A H 0.6738 0.7681 0.8083 0.038 Uiso 1 1 calc R U . . .
N16 N 0.2336(4) 0.0617(7) 0.6214(3) 0.0450(19) Uani 1 1 d . . . . .
H16 H 0.2330 -0.0213 0.6251 0.054 Uiso 1 1 calc R U . . .
O16 O 0.3093(3) 0.2362(6) 0.6207(2) 0.0480(16) Uani 1 1 d . . . . .
C17 C 0.5853(4) 0.8447(8) 0.7659(3) 0.034(2) Uani 1 1 d . . . . .
H17 H 0.5360 0.8802 0.7655 0.040 Uiso 1 1 calc R U . . .
C18 C 0.6146(5) 0.8351(8) 0.7212(3) 0.038(2) Uani 1 1 d . . . . .
H18 H 0.6638 0.7996 0.7210 0.045 Uiso 1 1 calc R U . . .
C19 C 0.5725(4) 0.8763(8) 0.6800(3) 0.036(2) Uani 1 1 d . . . . .
H19 H 0.5232 0.9099 0.6814 0.043 Uiso 1 1 calc R U . . .
C20 C 0.5976(4) 0.8731(7) 0.6325(2) 0.0240(17) Uani 1 1 d . . . . .
H20A H 0.6015 0.9630 0.6219 0.029 Uiso 1 1 calc R U . . .
C21 C 0.5374(4) 0.8053(8) 0.5959(3) 0.033(2) Uani 1 1 d . . . . .
H21A H 0.5382 0.7134 0.6034 0.040 Uiso 1 1 calc R U . . .
H21B H 0.4862 0.8382 0.5990 0.040 Uiso 1 1 calc R U . . .
C22 C 0.5494(4) 0.8216(7) 0.5449(3) 0.0270(18) Uani 1 1 d . . . . .
C23 C 0.5241(4) 0.9313(8) 0.5196(3) 0.0294(19) Uani 1 1 d . . . . .
H23 H 0.4990 0.9964 0.5341 0.035 Uiso 1 1 calc R U . . .
C24 C 0.5356(4) 0.9453(9) 0.4739(3) 0.042(2) Uani 1 1 d . . . . .
H24 H 0.5164 1.0183 0.4565 0.051 Uiso 1 1 calc R U . . .
C25 C 0.5756(4) 0.8521(9) 0.4529(3) 0.039(2) Uani 1 1 d . . . . .
H25 H 0.5850 0.8628 0.4217 0.047 Uiso 1 1 calc R U . . .
C26 C 0.6009(5) 0.7451(8) 0.4783(3) 0.037(2) Uani 1 1 d . . . . .
H26 H 0.6277 0.6809 0.4644 0.045 Uiso 1 1 calc R U . . .
C27 C 0.5875(4) 0.7309(8) 0.5241(3) 0.035(2) Uani 1 1 d . . . . .
H27 H 0.6051 0.6566 0.5412 0.042 Uiso 1 1 calc R U . . .
C28 C 0.7365(4) 0.8790(8) 0.6325(3) 0.0324(9) Uani 1 1 d . . . . .
C29 C 0.8072(4) 0.8042(7) 0.6266(3) 0.0295(19) Uani 1 1 d . . . . .
C30 C 0.7977(4) 0.7652(8) 0.5741(3) 0.0310(19) Uani 1 1 d . . . . .
H30A H 0.7566 0.7023 0.5672 0.046 Uiso 1 1 calc R U . . .
H30B H 0.8456 0.7283 0.5675 0.046 Uiso 1 1 calc R U . . .
H30C H 0.7849 0.8403 0.5543 0.046 Uiso 1 1 calc R U . . .
C31 C 0.8797(4) 0.8857(7) 0.6394(3) 0.0331(19) Uani 1 1 d . . . . .
H31A H 0.8759 0.9609 0.6192 0.050 Uiso 1 1 calc R U . . .
H31B H 0.9246 0.8356 0.6350 0.050 Uiso 1 1 calc R U . . .
H31C H 0.8847 0.9124 0.6723 0.050 Uiso 1 1 calc R U . . .
C32 C 0.8157(4) 0.6862(8) 0.7021(3) 0.0299(19) Uani 1 1 d . . . . .
C33 C 0.8337(4) 0.5594(7) 0.7267(3) 0.0277(18) Uani 1 1 d . . . . .
H33A H 0.8789 0.5694 0.7515 0.033 Uiso 1 1 calc R U . . .
H33B H 0.8467 0.4965 0.7037 0.033 Uiso 1 1 calc R U . . .
C34 C 0.7665(4) 0.5090(8) 0.7487(3) 0.0308(18) Uani 1 1 d . . . . .
H34A H 0.7541 0.5729 0.7715 0.037 Uiso 1 1 calc R U . . .
H34B H 0.7835 0.4310 0.7666 0.037 Uiso 1 1 calc R U . . .
C35 C 0.6904(4) 0.4770(8) 0.7135(3) 0.035(2) Uani 1 1 d . . . . .
H35 H 0.6659 0.5587 0.7014 0.041 Uiso 1 1 calc R U . . .
C36 C 0.6355(4) 0.4062(9) 0.7388(3) 0.043(2) Uani 1 1 d . . . . .
H36A H 0.6245 0.4598 0.7651 0.051 Uiso 1 1 calc R U . . .
H36B H 0.6612 0.3282 0.7526 0.051 Uiso 1 1 calc R U . . .
C37 C 0.5599(6) 0.3681(11) 0.7092(4) 0.068(3) Uani 1 1 d . . . . .
H37 H 0.5707 0.3290 0.6794 0.081 Uiso 1 1 calc R U . . .
C38 C 0.5214(7) 0.2674(12) 0.7362(5) 0.092(4) Uani 1 1 d . U . . .
H38A H 0.5562 0.1953 0.7440 0.138 Uiso 1 1 calc R U . . .
H38B H 0.4742 0.2378 0.7166 0.138 Uiso 1 1 calc R U . . .
H38C H 0.5092 0.3048 0.7652 0.138 Uiso 1 1 calc R U . . .
C39 C 0.5102(6) 0.4778(15) 0.6973(5) 0.095(5) Uani 1 1 d . . . . .
H39A H 0.5026 0.5215 0.7262 0.143 Uiso 1 1 calc R U . . .
H39B H 0.4607 0.4493 0.6803 0.143 Uiso 1 1 calc R U . . .
H39C H 0.5339 0.5362 0.6775 0.143 Uiso 1 1 calc R U . . .
C40 C 0.6878(4) 0.4355(7) 0.6280(3) 0.0271(18) Uani 1 1 d . . . . .
C41 C 0.7017(4) 0.3342(7) 0.5919(3) 0.0311(19) Uani 1 1 d . . . . .
C42 C 0.6367(5) 0.2337(8) 0.5883(3) 0.040(2) Uani 1 1 d . . . . .
H42A H 0.6435 0.1705 0.5644 0.059 Uiso 1 1 calc R U . . .
H42B H 0.5871 0.2759 0.5795 0.059 Uiso 1 1 calc R U . . .
H42C H 0.6385 0.1914 0.6187 0.059 Uiso 1 1 calc R U . . .
C43 C 0.7010(5) 0.3932(9) 0.5420(3) 0.048(2) Uani 1 1 d . . . . .
H43A H 0.7427 0.4550 0.5433 0.072 Uiso 1 1 calc R U . . .
H43B H 0.6520 0.4359 0.5317 0.072 Uiso 1 1 calc R U . . .
H43C H 0.7079 0.3257 0.5197 0.072 Uiso 1 1 calc R U . . .
C44 C 0.8391(4) 0.3305(8) 0.6194(3) 0.0304(19) Uani 1 1 d . . . . .
C45 C 0.9103(4) 0.2567(8) 0.6414(3) 0.041(2) Uani 1 1 d . . . . .
H45A H 0.8968 0.1674 0.6451 0.061 Uiso 1 1 calc R U . . .
H45B H 0.9305 0.2930 0.6722 0.061 Uiso 1 1 calc R U . . .
H45C H 0.9492 0.2624 0.6209 0.061 Uiso 1 1 calc R U . . .
C46 C -0.1897(4) 0.4264(8) 0.9429(3) 0.0301(19) Uani 1 1 d . . . . .
C47 C -0.1438(4) 0.4002(7) 0.9033(3) 0.0306(19) Uani 1 1 d . . . . .
C48 C -0.0737(4) 0.3186(8) 0.9226(3) 0.0302(19) Uani 1 1 d . . . . .
H48A H -0.0397 0.3667 0.9465 0.045 Uiso 1 1 calc R U . . .
H48B H -0.0461 0.2963 0.8969 0.045 Uiso 1 1 calc R U . . .
H48C H -0.0904 0.2408 0.9365 0.045 Uiso 1 1 calc R U . . .
C49 C -0.1942(5) 0.3248(8) 0.8626(3) 0.036(2) Uani 1 1 d . . . . .
H49A H -0.2144 0.2480 0.8754 0.054 Uiso 1 1 calc R U . . .
H49B H -0.1629 0.3007 0.8389 0.054 Uiso 1 1 calc R U . . .
H49C H -0.2367 0.3785 0.8480 0.054 Uiso 1 1 calc R U . . .
C50 C -0.1605(4) 0.6225(8) 0.8722(3) 0.0306(19) Uani 1 1 d . . . . .
C51 C -0.1194(4) 0.7286(8) 0.8515(3) 0.0309(19) Uani 1 1 d . . . . .
H51A H -0.1507 0.7547 0.8214 0.037 Uiso 1 1 calc R U . . .
H51B H -0.0706 0.6946 0.8443 0.037 Uiso 1 1 calc R U . . .
C52 C -0.1011(4) 0.8513(8) 0.8833(3) 0.0322(19) Uani 1 1 d . . . . .
C53 C -0.1733(5) 0.9134(8) 0.8943(3) 0.043(2) Uani 1 1 d . . . . .
H53A H -0.2107 0.9208 0.8654 0.065 Uiso 1 1 calc R U . . .
H53B H -0.1611 0.9982 0.9074 0.065 Uiso 1 1 calc R U . . .
H53C H -0.1948 0.8614 0.9171 0.065 Uiso 1 1 calc R U . . .
C54 C -0.0602(4) 0.9450(8) 0.8554(3) 0.036(2) Uani 1 1 d . . . . .
H54A H -0.0896 0.9550 0.8238 0.054 Uiso 1 1 calc R U . . .
H54B H -0.0091 0.9125 0.8532 0.054 Uiso 1 1 calc R U . . .
H54C H -0.0556 1.0275 0.8714 0.054 Uiso 1 1 calc R U . . .
C55 C -0.0506(4) 0.8157(8) 0.9313(3) 0.034(2) Uani 1 1 d . . . . .
H55A H -0.0392 0.8944 0.9500 0.041 Uiso 1 1 calc R U . . .
H55B H -0.0807 0.7595 0.9489 0.041 Uiso 1 1 calc R U . . .
C56 C 0.0448(4) 0.6429(9) 0.9509(3) 0.035(2) Uani 1 1 d . . . . .
C57 C 0.1245(4) 0.5927(8) 0.9455(3) 0.037(2) Uani 1 1 d . . . . .
C58 C 0.1337(5) 0.4533(9) 0.9568(3) 0.041(2) Uani 1 1 d . . . . .
H58A H 0.0968 0.4044 0.9347 0.061 Uiso 1 1 calc R U . . .
H58B H 0.1247 0.4381 0.9889 0.061 Uiso 1 1 calc R U . . .
H58C H 0.1857 0.4265 0.9540 0.061 Uiso 1 1 calc R U . . .
C59 C 0.1835(4) 0.6728(8) 0.9804(3) 0.035(2) Uani 1 1 d . . . . .
H59A H 0.2353 0.6406 0.9799 0.052 Uiso 1 1 calc R U . . .
H59B H 0.1715 0.6655 1.0122 0.052 Uiso 1 1 calc R U . . .
H59C H 0.1806 0.7621 0.9707 0.052 Uiso 1 1 calc R U . . .
C60 C 0.0947(4) 0.5767(8) 0.8585(3) 0.0324(9) Uani 1 1 d . . . . .
C61 C 0.1219(5) 0.6084(9) 0.8143(3) 0.040(2) Uani 1 1 d . . . . .
H61 H 0.1741 0.6298 0.8150 0.049 Uiso 1 1 calc R U . . .
C62 C 0.0744(5) 0.6075(9) 0.7733(3) 0.044(2) Uani 1 1 d . . . . .
H62 H 0.0223 0.5879 0.7742 0.053 Uiso 1 1 calc R U . . .
C63 C 0.0952(4) 0.6340(9) 0.7267(3) 0.039(2) Uani 1 1 d . . . . .
H63 H 0.1478 0.6466 0.7253 0.047 Uiso 1 1 calc R U . . .
C64 C 0.0465(5) 0.6416(8) 0.6867(3) 0.036(2) Uani 1 1 d . . . . .
H64 H -0.0066 0.6346 0.6878 0.043 Uiso 1 1 calc R U . . .
C65 C 0.0712(4) 0.6609(8) 0.6395(3) 0.0315(19) Uani 1 1 d . . . . .
H65 H 0.0730 0.7544 0.6334 0.038 Uiso 1 1 calc R U . . .
C66 C 0.0127(4) 0.6009(8) 0.6001(3) 0.037(2) Uani 1 1 d . . . . .
H66A H 0.0049 0.5108 0.6080 0.044 Uiso 1 1 calc R U . . .
H66B H -0.0368 0.6454 0.5985 0.044 Uiso 1 1 calc R U . . .
C67 C 0.0383(5) 0.6079(9) 0.5522(3) 0.040(2) Uani 1 1 d . . . . .
C68 C 0.0430(5) 0.4922(9) 0.5272(3) 0.045(2) Uani 1 1 d . . . . .
H68 H 0.0247 0.4160 0.5391 0.054 Uiso 1 1 calc R U . . .
C69 C 0.0739(6) 0.4875(10) 0.4856(3) 0.052(3) Uani 1 1 d . . . . .
H69 H 0.0767 0.4102 0.4689 0.062 Uiso 1 1 calc R U . . .
C70 C 0.0998(6) 0.6000(10) 0.4700(3) 0.054(3) Uani 1 1 d . . . . .
H70 H 0.1213 0.5992 0.4420 0.065 Uiso 1 1 calc R U . . .
C71 C 0.0962(6) 0.7130(10) 0.4928(3) 0.064(3) Uani 1 1 d . . . . .
H71 H 0.1163 0.7885 0.4814 0.076 Uiso 1 1 calc R U . . .
C72 C 0.0619(6) 0.7150(10) 0.5337(3) 0.059(3) Uani 1 1 d . . . . .
H72 H 0.0555 0.7940 0.5485 0.071 Uiso 1 1 calc R U . . .
C73 C 0.2064(5) 0.6778(8) 0.6331(3) 0.0338(19) Uani 1 1 d . . . . .
C74 C 0.2757(5) 0.5990(8) 0.6217(3) 0.041(2) Uani 1 1 d . . . . .
C75 C 0.2577(5) 0.5493(10) 0.5720(3) 0.050(3) Uani 1 1 d . . . . .
H75A H 0.2997 0.4952 0.5655 0.075 Uiso 1 1 calc R U . . .
H75B H 0.2513 0.6209 0.5500 0.075 Uiso 1 1 calc R U . . .
H75C H 0.2104 0.4995 0.5683 0.075 Uiso 1 1 calc R U . . .
C76 C 0.3469(4) 0.6804(8) 0.6276(3) 0.0324(9) Uani 1 1 d . . . . .
H76A H 0.3536 0.7223 0.6584 0.049 Uiso 1 1 calc R U . . .
H76B H 0.3417 0.7448 0.6028 0.049 Uiso 1 1 calc R U . . .
H76C H 0.3914 0.6268 0.6256 0.049 Uiso 1 1 calc R U . . .
C77 C 0.2976(4) 0.4955(9) 0.7018(3) 0.043(2) Uani 1 1 d . . . . .
C78 C 0.3175(5) 0.3751(9) 0.7289(3) 0.047(2) Uani 1 1 d . . . . .
H78A H 0.3227 0.3056 0.7065 0.056 Uiso 1 1 calc R U . . .
H78B H 0.3678 0.3862 0.7492 0.056 Uiso 1 1 calc R U . . .
C79 C 0.2602(5) 0.3362(11) 0.7590(3) 0.054(3) Uani 1 1 d . . . . .
H79A H 0.2525 0.4086 0.7796 0.065 Uiso 1 1 calc R U . . .
H79B H 0.2823 0.2655 0.7795 0.065 Uiso 1 1 calc R U . . .
C80 C 0.1814(5) 0.2937(9) 0.7329(3) 0.047(2) Uani 1 1 d . . . . .
H80 H 0.1518 0.3712 0.7209 0.057 Uiso 1 1 calc R U . . .
C81 C 0.1368(6) 0.2230(12) 0.7671(4) 0.068(3) Uani 1 1 d . . . . .
H81A H 0.1651 0.1442 0.7776 0.081 Uiso 1 1 calc R U . . .
H81B H 0.1373 0.2771 0.7953 0.081 Uiso 1 1 calc R U . . .
C82 C 0.0559(6) 0.1876(14) 0.7492(4) 0.084(4) Uani 1 1 d . . . . .
H82 H 0.0466 0.2089 0.7150 0.101 Uiso 1 1 calc R U . . .
C83 C -0.0033(10) 0.252(2) 0.7696(6) 0.150(7) Uani 1 1 d . U . . .
H83A H -0.0179 0.3305 0.7523 0.225 Uiso 1 1 calc R U . . .
H83B H 0.0161 0.2721 0.8026 0.225 Uiso 1 1 calc R U . . .
H83C H -0.0480 0.1962 0.7678 0.225 Uiso 1 1 calc R U . . .
C84 C 0.0423(10) 0.0319(19) 0.7529(7) 0.158(8) Uani 1 1 d . . . . .
H84A H 0.0522 0.0059 0.7859 0.236 Uiso 1 1 calc R U . . .
H84B H 0.0772 -0.0132 0.7356 0.236 Uiso 1 1 calc R U . . .
H84C H -0.0107 0.0113 0.7393 0.236 Uiso 1 1 calc R U . . .
C85 C 0.1562(4) 0.2394(8) 0.6474(3) 0.036(2) Uani 1 1 d . . . . .
C86 C 0.1605(5) 0.1308(8) 0.6112(3) 0.044(2) Uani 1 1 d . . . . .
C87 C 0.0978(5) 0.0390(9) 0.6150(4) 0.058(3) Uani 1 1 d . . . . .
H87A H 0.0946 -0.0237 0.5896 0.087 Uiso 1 1 calc R U . . .
H87B H 0.0492 0.0848 0.6125 0.087 Uiso 1 1 calc R U . . .
H87C H 0.1084 -0.0046 0.6454 0.087 Uiso 1 1 calc R U . . .
C88 C 0.1485(6) 0.1879(11) 0.5606(3) 0.064(3) Uani 1 1 d . . . . .
H88A H 0.1859 0.2558 0.5591 0.095 Uiso 1 1 calc R U . . .
H88B H 0.0967 0.2227 0.5530 0.095 Uiso 1 1 calc R U . . .
H88C H 0.1554 0.1211 0.5380 0.095 Uiso 1 1 calc R U . . .
C89 C 0.3016(5) 0.1224(8) 0.6252(3) 0.042(2) Uani 1 1 d . . . . .
C90 C 0.3710(5) 0.0347(10) 0.6336(4) 0.060(3) Uani 1 1 d . . . . .
H90A H 0.3849 0.0097 0.6034 0.090 Uiso 1 1 calc R U . . .
H90B H 0.3587 -0.0413 0.6505 0.090 Uiso 1 1 calc R U . . .
H90C H 0.4141 0.0794 0.6523 0.090 Uiso 1 1 calc R 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'
O O 0.0106 0.0060 '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'
H H 0.0000 0.0000 '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 123.9(7) . . ?
O1 C1 C2 120.6(7) . . ?
N1 C1 C2 115.0(7) . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C4 C2 C3 109.6(8) . . ?
C4 C2 N2 110.2(7) . . ?
C3 C2 N2 108.5(7) . . ?
C4 C2 C1 109.4(7) . . ?
C3 C2 C1 109.4(7) . . ?
N2 C2 C1 109.8(7) . . ?
C5 N2 C2 122.5(7) . . ?
C5 N2 H2 118.8 . . ?
C2 N2 H2 118.8 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C11 N3 C10 123.7(6) . . ?
C11 N3 H3 118.1 . . ?
C10 N3 H3 118.1 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C15 N4 C12 123.1(7) . . ?
C15 N4 H4 118.4 . . ?
C12 N4 H4 118.4 . . ?
O2 C5 N2 122.9(8) . . ?
O2 C5 C6 121.2(8) . . ?
N2 C5 C6 115.9(7) . . ?
C28 N5 C20 123.8(7) . . ?
C28 N5 H5 118.1 . . ?
C20 N5 H5 118.1 . . ?
C5 C6 C7 115.7(7) . . ?
C5 C6 H6A 108.4 . . ?
C7 C6 H6A 108.4 . . ?
C5 C6 H6B 108.4 . . ?
C7 C6 H6B 108.4 . . ?
H6A C6 H6B 107.4 . . ?
C32 N6 C29 122.4(7) . . ?
C32 N6 H6 118.8 . . ?
C29 N6 H6 118.8 . . ?
C10 C7 C8 107.8(7) . . ?
C10 C7 C9 110.8(7) . . ?
C8 C7 C9 108.6(7) . . ?
C10 C7 C6 112.7(7) . . ?
C8 C7 C6 110.5(7) . . ?
C9 C7 C6 106.5(8) . . ?
C40 N7 C35 125.4(7) . . ?
C40 N7 H7 117.3 . . ?
C35 N7 H7 117.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C44 N8 C41 120.2(7) . . ?
C44 N8 H8 119.9 . . ?
C41 N8 H8 119.9 . . ?
C7 C9 H9C 109.5 . . ?
C7 C9 H9D 109.5 . . ?
H9C C9 H9D 109.5 . . ?
C7 C9 H9E 109.5 . . ?
H9C C9 H9E 109.5 . . ?
H9D C9 H9E 109.5 . . ?
C46 N9 H9A 120.0 . . ?
C46 N9 H9B 120.0 . . ?
H9A N9 H9B 120.0 . . ?
N3 C10 C7 115.2(7) . . ?
N3 C10 H10A 108.5 . . ?
C7 C10 H10A 108.5 . . ?
N3 C10 H10B 108.5 . . ?
C7 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C50 N10 C47 123.2(7) . . ?
C50 N10 H10 118.4 . . ?
C47 N10 H10 118.4 . . ?
O3 C11 N3 122.7(7) . . ?
O3 C11 C12 119.1(8) . . ?
N3 C11 C12 118.2(7) . . ?
C56 N11 C55 123.3(6) . . ?
C56 N11 H11 118.4 . . ?
C55 N11 H11 118.4 . . ?
N4 C12 C14 112.5(7) . . ?
N4 C12 C11 111.3(6) . . ?
C14 C12 C11 112.3(7) . . ?
N4 C12 C13 105.6(7) . . ?
C14 C12 C13 110.2(7) . . ?
C11 C12 C13 104.5(7) . . ?
C60 N12 C57 123.2(7) . . ?
C60 N12 H12 118.4 . . ?
C57 N12 H12 118.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C73 N13 C65 123.6(7) . . ?
C73 N13 H13 118.2 . . ?
C65 N13 H13 118.2 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C77 N14 C74 125.0(8) . . ?
C77 N14 H14 117.5 . . ?
C74 N14 H14 117.5 . . ?
O4 C15 N4 122.6(7) . . ?
O4 C15 C16 121.9(7) . . ?
N4 C15 C16 115.4(8) . . ?
C85 N15 C80 123.0(8) . . ?
C85 N15 H15 118.5 . . ?
C80 N15 H15 118.5 . . ?
C17 C16 C15 121.7(8) . . ?
C17 C16 H16A 119.2 . . ?
C15 C16 H16A 119.2 . . ?
C89 N16 C86 121.8(8) . . ?
C89 N16 H16 119.1 . . ?
C86 N16 H16 119.1 . . ?
C16 C17 C18 123.5(8) . . ?
C16 C17 H17 118.3 . . ?
C18 C17 H17 118.3 . . ?
C19 C18 C17 121.3(8) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 125.6(7) . . ?
C18 C19 H19 117.2 . . ?
C20 C19 H19 117.2 . . ?
N5 C20 C19 113.8(6) . . ?
N5 C20 C21 109.3(6) . . ?
C19 C20 C21 110.9(7) . . ?
N5 C20 H20A 107.5 . . ?
C19 C20 H20A 107.5 . . ?
C21 C20 H20A 107.5 . . ?
C22 C21 C20 114.5(7) . . ?
C22 C21 H21A 108.6 . . ?
C20 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
C20 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C27 C22 C23 119.2(8) . . ?
C27 C22 C21 120.1(7) . . ?
C23 C22 C21 120.7(7) . . ?
C24 C23 C22 120.2(8) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.3(8) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 119.0(9) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C25 C26 C27 120.1(8) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C22 C27 C26 121.2(8) . . ?
C22 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
O5 C28 N5 121.1(7) . . ?
O5 C28 C29 121.2(7) . . ?
N5 C28 C29 117.6(8) . . ?
N6 C29 C28 112.3(6) . . ?
N6 C29 C31 109.4(6) . . ?
C28 C29 C31 110.9(8) . . ?
N6 C29 C30 107.7(7) . . ?
C28 C29 C30 106.7(6) . . ?
C31 C29 C30 109.7(6) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O6 C32 N6 121.9(7) . . ?
O6 C32 C33 122.5(8) . . ?
N6 C32 C33 115.5(7) . . ?
C32 C33 C34 112.2(7) . . ?
C32 C33 H33A 109.2 . . ?
C34 C33 H33A 109.2 . . ?
C32 C33 H33B 109.2 . . ?
C34 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C33 C34 C35 116.4(7) . . ?
C33 C34 H34A 108.2 . . ?
C35 C34 H34A 108.2 . . ?
C33 C34 H34B 108.2 . . ?
C35 C34 H34B 108.2 . . ?
H34A C34 H34B 107.3 . . ?
N7 C35 C36 110.7(7) . . ?
N7 C35 C34 110.7(7) . . ?
C36 C35 C34 110.1(7) . . ?
N7 C35 H35 108.4 . . ?
C36 C35 H35 108.4 . . ?
C34 C35 H35 108.4 . . ?
C35 C36 C37 116.0(8) . . ?
C35 C36 H36A 108.3 . . ?
C37 C36 H36A 108.3 . . ?
C35 C36 H36B 108.3 . . ?
C37 C36 H36B 108.3 . . ?
H36A C36 H36B 107.4 . . ?
C39 C37 C36 111.5(10) . . ?
C39 C37 C38 111.3(9) . . ?
C36 C37 C38 108.7(10) . . ?
C39 C37 H37 108.4 . . ?
C36 C37 H37 108.4 . . ?
C38 C37 H37 108.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O7 C40 N7 123.1(7) . . ?
O7 C40 C41 120.6(8) . . ?
N7 C40 C41 116.1(7) . . ?
N8 C41 C40 109.8(7) . . ?
N8 C41 C42 106.5(7) . . ?
C40 C41 C42 108.5(7) . . ?
N8 C41 C43 111.9(6) . . ?
C40 C41 C43 111.7(7) . . ?
C42 C41 C43 108.3(7) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O8 C44 N8 124.6(7) . . ?
O8 C44 C45 117.6(7) . . ?
N8 C44 C45 117.8(8) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O9 C46 N9 122.3(7) . . ?
O9 C46 C47 121.4(7) . . ?
N9 C46 C47 116.3(7) . . ?
N10 C47 C46 111.6(7) . . ?
N10 C47 C48 107.3(7) . . ?
C46 C47 C48 109.0(7) . . ?
N10 C47 C49 110.3(7) . . ?
C46 C47 C49 110.0(7) . . ?
C48 C47 C49 108.4(7) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O10 C50 N10 123.4(8) . . ?
O10 C50 C51 123.4(7) . . ?
N10 C50 C51 113.2(7) . . ?
C50 C51 C52 116.1(7) . . ?
C50 C51 H51A 108.3 . . ?
C52 C51 H51A 108.3 . . ?
C50 C51 H51B 108.3 . . ?
C52 C51 H51B 108.3 . . ?
H51A C51 H51B 107.4 . . ?
C53 C52 C54 108.7(7) . . ?
C53 C52 C55 107.4(7) . . ?
C54 C52 C55 111.5(7) . . ?
C53 C52 C51 111.9(7) . . ?
C54 C52 C51 106.9(7) . . ?
C55 C52 C51 110.5(7) . . ?
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 . . ?
N11 C55 C52 115.3(7) . . ?
N11 C55 H55A 108.5 . . ?
C52 C55 H55A 108.5 . . ?
N11 C55 H55B 108.5 . . ?
C52 C55 H55B 108.5 . . ?
H55A C55 H55B 107.5 . . ?
O11 C56 N11 121.6(8) . . ?
O11 C56 C57 121.5(8) . . ?
N11 C56 C57 116.8(7) . . ?
N12 C57 C58 110.5(7) . . ?
N12 C57 C56 110.5(7) . . ?
C58 C57 C56 112.4(7) . . ?
N12 C57 C59 106.8(7) . . ?
C58 C57 C59 110.3(8) . . ?
C56 C57 C59 106.1(7) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O12 C60 N12 122.7(7) . . ?
O12 C60 C61 122.4(8) . . ?
N12 C60 C61 114.9(8) . . ?
C62 C61 C60 121.1(8) . . ?
C62 C61 H61 119.5 . . ?
C60 C61 H61 119.5 . . ?
C61 C62 C63 126.1(8) . . ?
C61 C62 H62 116.9 . . ?
C63 C62 H62 116.9 . . ?
C64 C63 C62 125.5(8) . . ?
C64 C63 H63 117.3 . . ?
C62 C63 H63 117.3 . . ?
C63 C64 C65 123.4(8) . . ?
C63 C64 H64 118.3 . . ?
C65 C64 H64 118.3 . . ?
N13 C65 C64 111.9(6) . . ?
N13 C65 C66 109.9(7) . . ?
C64 C65 C66 110.5(7) . . ?
N13 C65 H65 108.1 . . ?
C64 C65 H65 108.1 . . ?
C66 C65 H65 108.1 . . ?
C67 C66 C65 112.6(7) . . ?
C67 C66 H66A 109.1 . . ?
C65 C66 H66A 109.1 . . ?
C67 C66 H66B 109.1 . . ?
C65 C66 H66B 109.1 . . ?
H66A C66 H66B 107.8 . . ?
C72 C67 C68 117.8(8) . . ?
C72 C67 C66 124.0(8) . . ?
C68 C67 C66 118.0(8) . . ?
C69 C68 C67 122.0(9) . . ?
C69 C68 H68 119.0 . . ?
C67 C68 H68 119.0 . . ?
C70 C69 C68 116.7(9) . . ?
C70 C69 H69 121.7 . . ?
C68 C69 H69 121.7 . . ?
C71 C70 C69 123.4(9) . . ?
C71 C70 H70 118.3 . . ?
C69 C70 H70 118.3 . . ?
C70 C71 C72 118.3(10) . . ?
C70 C71 H71 120.8 . . ?
C72 C71 H71 120.8 . . ?
C67 C72 C71 121.7(9) . . ?
C67 C72 H72 119.2 . . ?
C71 C72 H72 119.2 . . ?
O13 C73 N13 124.5(8) . . ?
O13 C73 C74 121.2(7) . . ?
N13 C73 C74 113.8(8) . . ?
N14 C74 C75 108.2(8) . . ?
N14 C74 C76 109.0(8) . . ?
C75 C74 C76 110.2(7) . . ?
N14 C74 C73 109.7(7) . . ?
C75 C74 C73 109.4(7) . . ?
C76 C74 C73 110.3(8) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O14 C77 N14 121.8(9) . . ?
O14 C77 C78 120.8(9) . . ?
N14 C77 C78 117.4(8) . . ?
C79 C78 C77 114.1(8) . . ?
C79 C78 H78A 108.7 . . ?
C77 C78 H78A 108.7 . . ?
C79 C78 H78B 108.7 . . ?
C77 C78 H78B 108.7 . . ?
H78A C78 H78B 107.6 . . ?
C78 C79 C80 116.3(8) . . ?
C78 C79 H79A 108.2 . . ?
C80 C79 H79A 108.2 . . ?
C78 C79 H79B 108.2 . . ?
C80 C79 H79B 108.2 . . ?
H79A C79 H79B 107.4 . . ?
N15 C80 C79 112.5(7) . . ?
N15 C80 C81 109.0(9) . . ?
C79 C80 C81 110.0(8) . . ?
N15 C80 H80 108.4 . . ?
C79 C80 H80 108.4 . . ?
C81 C80 H80 108.4 . . ?
C82 C81 C80 117.4(9) . . ?
C82 C81 H81A 108.0 . . ?
C80 C81 H81A 108.0 . . ?
C82 C81 H81B 108.0 . . ?
C80 C81 H81B 108.0 . . ?
H81A C81 H81B 107.2 . . ?
C83 C82 C81 117.5(13) . . ?
C83 C82 C84 108.0(13) . . ?
C81 C82 C84 111.5(12) . . ?
C83 C82 H82 106.4 . . ?
C81 C82 H82 106.4 . . ?
C84 C82 H82 106.4 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O15 C85 N15 123.7(8) . . ?
O15 C85 C86 121.4(8) . . ?
N15 C85 C86 114.5(8) . . ?
N16 C86 C87 107.9(8) . . ?
N16 C86 C85 111.5(7) . . ?
C87 C86 C85 107.8(7) . . ?
N16 C86 C88 111.0(7) . . ?
C87 C86 C88 109.2(8) . . ?
C85 C86 C88 109.3(8) . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O16 C89 N16 124.7(8) . . ?
O16 C89 C90 120.8(9) . . ?
N16 C89 C90 114.4(8) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 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
C1 O1 1.216(10) . ?
C1 N1 1.362(11) . ?
C1 C2 1.567(12) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
C2 C4 1.506(13) . ?
C2 C3 1.514(13) . ?
C2 N2 1.519(12) . ?
N2 C5 1.332(12) . ?
N2 H2 0.8800 . ?
O2 C5 1.246(11) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
N3 C11 1.361(12) . ?
N3 C10 1.456(11) . ?
N3 H3 0.8800 . ?
O3 C11 1.244(9) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N4 C15 1.336(11) . ?
N4 C12 1.491(12) . ?
N4 H4 0.8800 . ?
O4 C15 1.242(10) . ?
C5 C6 1.527(12) . ?
N5 C28 1.338(11) . ?
N5 C20 1.453(11) . ?
N5 H5 0.8800 . ?
O5 C28 1.254(12) . ?
C6 C7 1.578(13) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N6 C32 1.357(12) . ?
N6 C29 1.485(12) . ?
N6 H6 0.8800 . ?
O6 C32 1.238(10) . ?
C7 C10 1.521(12) . ?
C7 C8 1.539(12) . ?
C7 C9 1.548(13) . ?
N7 C40 1.345(12) . ?
N7 C35 1.465(11) . ?
N7 H7 0.8800 . ?
O7 C40 1.257(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N8 C44 1.338(11) . ?
N8 C41 1.471(11) . ?
N8 H8 0.8800 . ?
O8 C44 1.244(11) . ?
C9 H9C 0.9800 . ?
C9 H9D 0.9800 . ?
C9 H9E 0.9800 . ?
N9 C46 1.332(11) . ?
N9 H9A 0.8800 . ?
N9 H9B 0.8800 . ?
O9 C46 1.246(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
N10 C50 1.365(11) . ?
N10 C47 1.480(12) . ?
N10 H10 0.8800 . ?
O10 C50 1.226(11) . ?
C11 C12 1.524(13) . ?
N11 C56 1.363(12) . ?
N11 C55 1.458(12) . ?
N11 H11 0.8800 . ?
O11 C56 1.232(10) . ?
C12 C14 1.494(15) . ?
C12 C13 1.578(12) . ?
N12 C60 1.361(11) . ?
N12 C57 1.463(13) . ?
N12 H12 0.8800 . ?
O12 C60 1.237(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
N13 C73 1.308(11) . ?
N13 C65 1.461(11) . ?
N13 H13 0.8800 . ?
O13 C73 1.231(11) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N14 C77 1.364(14) . ?
N14 C74 1.483(12) . ?
N14 H14 0.8800 . ?
O14 C77 1.277(12) . ?
C15 C16 1.490(12) . ?
N15 C85 1.362(12) . ?
N15 C80 1.482(13) . ?
N15 H15 0.8800 . ?
O15 C85 1.209(10) . ?
C16 C17 1.349(12) . ?
C16 H16A 0.9500 . ?
N16 C89 1.353(12) . ?
N16 C86 1.472(12) . ?
N16 H16 0.8800 . ?
O16 C89 1.214(11) . ?
C17 C18 1.470(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.367(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.511(13) . ?
C19 H19 0.9500 . ?
C20 C21 1.547(12) . ?
C20 H20A 1.0000 . ?
C21 C22 1.532(13) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.363(12) . ?
C22 C23 1.400(12) . ?
C23 C24 1.373(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.405(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.378(13) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(13) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.514(12) . ?
C29 C31 1.538(12) . ?
C29 C30 1.551(13) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.521(13) . ?
C33 C34 1.534(12) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.587(12) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.506(12) . ?
C35 H35 1.0000 . ?
C36 C37 1.520(15) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C39 1.458(18) . ?
C37 C38 1.540(16) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.537(12) . ?
C41 C42 1.554(12) . ?
C41 C43 1.568(14) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.529(12) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.533(12) . ?
C47 C48 1.539(12) . ?
C47 C49 1.570(12) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.509(13) . ?
C51 C52 1.586(13) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.516(13) . ?
C52 C54 1.529(12) . ?
C52 C55 1.568(13) . ?
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 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.541(13) . ?
C57 C58 1.505(15) . ?
C57 C59 1.572(12) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.475(13) . ?
C61 C62 1.334(13) . ?
C61 H61 0.9500 . ?
C62 C63 1.477(13) . ?
C62 H62 0.9500 . ?
C63 C64 1.326(12) . ?
C63 H63 0.9500 . ?
C64 C65 1.511(13) . ?
C64 H64 0.9500 . ?
C65 C66 1.541(12) . ?
C65 H65 1.0000 . ?
C66 C67 1.525(13) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C72 1.342(14) . ?
C67 C68 1.425(14) . ?
C68 C69 1.399(14) . ?
C68 H68 0.9500 . ?
C69 C70 1.371(15) . ?
C69 H69 0.9500 . ?
C70 C71 1.365(15) . ?
C70 H70 0.9500 . ?
C71 C72 1.414(14) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.559(13) . ?
C74 C75 1.510(15) . ?
C74 C76 1.512(12) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.500(14) . ?
C78 C79 1.498(13) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.541(14) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.554(13) . ?
C80 H80 1.0000 . ?
C81 C82 1.489(16) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.45(2) . ?
C82 C84 1.66(3) . ?
C82 H82 1.0000 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.559(14) . ?
C86 C87 1.491(14) . ?
C86 C88 1.560(15) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.525(14) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
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
N1 H1A O9 0.88 2.16 3.012(14) 161.9 2_557
N1 H1B O3 0.88 2.16 3.024(17) 168.5 .
N2 H2 O4 0.88 2.03 2.885(16) 162.4 .
C3 H3A O3 0.98 2.61 3.455(17) 144.7 .
N4 H4 O10 0.88 2.04 2.918(14) 176.7 1_655
N5 H5 O7 0.88 2.12 2.962(18) 161.4 .
N6 H6 O8 0.88 2.00 2.876(15) 171.7 .
N8 H8 O5 0.88 2.17 3.006(17) 157.9 1_545
N9 H9A O1 0.88 2.10 2.959(14) 165.6 2_547
N9 H9B O11 0.88 2.15 3.024(17) 172.4 .
N10 H10 O12 0.88 1.99 2.854(16) 165.6 .
N12 H12 O2 0.88 2.05 2.928(14) 174.9 .
N13 H13 O15 0.88 2.08 2.903(17) 156.2 .
N14 H14 O16 0.88 1.99 2.867(16) 172.1 .
C14 H14C O4 0.98 2.62 3.173(17) 116.0 .
N16 H16 O13 0.88 2.01 2.873(17) 167.3 1_545
C31 H31C O6 0.98 2.61 3.153(15) 115.4 .
C33 H33B O8 0.99 2.65 3.51(2) 145.5 .
C42 H42C O5 0.98 2.67 3.206(15) 114.6 1_545
C43 H43A O8 0.98 2.50 3.076(16) 117.3 .
C48 H48A O11 0.98 2.59 3.441(17) 145.9 .
C51 H51B O12 0.99 2.59 3.465(17) 147.6 .
C58 H58A O12 0.98 2.58 3.150(17) 116.8 .
C78 H78A O16 0.99 2.55 3.429(19) 147.2 .
C88 H88A O16 0.98 2.59 3.125(18) 114.3 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C4 -13.8(11) . . . . ?
N1 C1 C2 C4 173.3(7) . . . . ?
O1 C1 C2 C3 106.3(9) . . . . ?
N1 C1 C2 C3 -66.6(9) . . . . ?
O1 C1 C2 N2 -134.9(8) . . . . ?
N1 C1 C2 N2 52.3(9) . . . . ?
C4 C2 N2 C5 -72.0(9) . . . . ?
C3 C2 N2 C5 168.0(7) . . . . ?
C1 C2 N2 C5 48.6(10) . . . . ?
C2 N2 C5 O2 -3.7(11) . . . . ?
C2 N2 C5 C6 175.4(6) . . . . ?
O2 C5 C6 C7 -75.6(10) . . . . ?
N2 C5 C6 C7 105.3(8) . . . . ?
C5 C6 C7 C10 -56.4(10) . . . . ?
C5 C6 C7 C8 64.2(9) . . . . ?
C5 C6 C7 C9 -178.1(7) . . . . ?
C11 N3 C10 C7 129.7(8) . . . . ?
C8 C7 C10 N3 -176.3(6) . . . . ?
C9 C7 C10 N3 65.0(9) . . . . ?
C6 C7 C10 N3 -54.2(9) . . . . ?
C10 N3 C11 O3 -1.1(11) . . . . ?
C10 N3 C11 C12 175.7(7) . . . . ?
C15 N4 C12 C14 -65.3(10) . . . . ?
C15 N4 C12 C11 61.6(11) . . . . ?
C15 N4 C12 C13 174.4(7) . . . . ?
O3 C11 C12 N4 -149.3(7) . . . . ?
N3 C11 C12 N4 33.9(10) . . . . ?
O3 C11 C12 C14 -22.2(10) . . . . ?
N3 C11 C12 C14 160.9(7) . . . . ?
O3 C11 C12 C13 97.2(9) . . . . ?
N3 C11 C12 C13 -79.6(9) . . . . ?
C12 N4 C15 O4 -9.3(13) . . . . ?
C12 N4 C15 C16 168.3(7) . . . . ?
O4 C15 C16 C17 -3.1(13) . . . . ?
N4 C15 C16 C17 179.3(8) . . . . ?
C15 C16 C17 C18 178.5(8) . . . . ?
C16 C17 C18 C19 -179.8(8) . . . . ?
C17 C18 C19 C20 178.8(8) . . . . ?
C28 N5 C20 C19 -101.7(8) . . . . ?
C28 N5 C20 C21 133.8(7) . . . . ?
C18 C19 C20 N5 3.3(12) . . . . ?
C18 C19 C20 C21 127.0(9) . . . . ?
N5 C20 C21 C22 -66.0(8) . . . . ?
C19 C20 C21 C22 167.8(6) . . . . ?
C20 C21 C22 C27 95.8(9) . . . . ?
C20 C21 C22 C23 -81.9(9) . . . . ?
C27 C22 C23 C24 1.9(11) . . . . ?
C21 C22 C23 C24 179.6(7) . . . . ?
C22 C23 C24 C25 -2.7(12) . . . . ?
C23 C24 C25 C26 2.0(12) . . . . ?
C24 C25 C26 C27 -0.5(12) . . . . ?
C23 C22 C27 C26 -0.5(12) . . . . ?
C21 C22 C27 C26 -178.2(7) . . . . ?
C25 C26 C27 C22 -0.2(12) . . . . ?
C20 N5 C28 O5 3.2(11) . . . . ?
C20 N5 C28 C29 -172.1(6) . . . . ?
C32 N6 C29 C28 -55.0(9) . . . . ?
C32 N6 C29 C31 68.7(8) . . . . ?
C32 N6 C29 C30 -172.2(6) . . . . ?
O5 C28 C29 N6 142.1(7) . . . . ?
N5 C28 C29 N6 -42.5(10) . . . . ?
O5 C28 C29 C31 19.3(10) . . . . ?
N5 C28 C29 C31 -165.3(7) . . . . ?
O5 C28 C29 C30 -100.1(8) . . . . ?
N5 C28 C29 C30 75.3(8) . . . . ?
C29 N6 C32 O6 6.1(10) . . . . ?
C29 N6 C32 C33 -173.0(6) . . . . ?
O6 C32 C33 C34 64.3(9) . . . . ?
N6 C32 C33 C34 -116.6(7) . . . . ?
C32 C33 C34 C35 63.3(9) . . . . ?
C40 N7 C35 C36 113.8(9) . . . . ?
C40 N7 C35 C34 -123.8(7) . . . . ?
C33 C34 C35 N7 46.5(9) . . . . ?
C33 C34 C35 C36 169.3(7) . . . . ?
N7 C35 C36 C37 -56.8(10) . . . . ?
C34 C35 C36 C37 -179.6(8) . . . . ?
C35 C36 C37 C39 -72.4(11) . . . . ?
C35 C36 C37 C38 164.6(8) . . . . ?
C35 N7 C40 O7 2.6(11) . . . . ?
C35 N7 C40 C41 -171.5(6) . . . . ?
C44 N8 C41 C40 -56.7(9) . . . . ?
C44 N8 C41 C42 -174.0(7) . . . . ?
C44 N8 C41 C43 67.9(9) . . . . ?
O7 C40 C41 N8 147.9(7) . . . . ?
N7 C40 C41 N8 -37.9(8) . . . . ?
O7 C40 C41 C42 -96.1(8) . . . . ?
N7 C40 C41 C42 78.1(8) . . . . ?
O7 C40 C41 C43 23.3(10) . . . . ?
N7 C40 C41 C43 -162.6(7) . . . . ?
C41 N8 C44 O8 -4.5(12) . . . . ?
C41 N8 C44 C45 173.9(7) . . . . ?
C50 N10 C47 C46 -49.6(10) . . . . ?
C50 N10 C47 C48 -169.0(7) . . . . ?
C50 N10 C47 C49 73.1(9) . . . . ?
O9 C46 C47 N10 131.2(8) . . . . ?
N9 C46 C47 N10 -51.0(9) . . . . ?
O9 C46 C47 C48 -110.4(9) . . . . ?
N9 C46 C47 C48 67.4(9) . . . . ?
O9 C46 C47 C49 8.4(10) . . . . ?
N9 C46 C47 C49 -173.8(7) . . . . ?
C47 N10 C50 O10 2.8(12) . . . . ?
C47 N10 C50 C51 -176.0(6) . . . . ?
O10 C50 C51 C52 72.6(10) . . . . ?
N10 C50 C51 C52 -108.6(8) . . . . ?
C50 C51 C52 C53 -60.8(9) . . . . ?
C50 C51 C52 C54 -179.7(6) . . . . ?
C50 C51 C52 C55 58.8(9) . . . . ?
C56 N11 C55 C52 -129.9(8) . . . . ?
C53 C52 C55 N11 179.1(7) . . . . ?
C54 C52 C55 N11 -61.8(10) . . . . ?
C51 C52 C55 N11 56.9(8) . . . . ?
C55 N11 C56 O11 0.0(11) . . . . ?
C55 N11 C56 C57 -176.7(7) . . . . ?
C60 N12 C57 C58 67.9(10) . . . . ?
C60 N12 C57 C56 -57.2(11) . . . . ?
C60 N12 C57 C59 -172.1(7) . . . . ?
O11 C56 C57 N12 148.0(7) . . . . ?
N11 C56 C57 N12 -35.4(9) . . . . ?
O11 C56 C57 C58 24.1(11) . . . . ?
N11 C56 C57 C58 -159.3(7) . . . . ?
O11 C56 C57 C59 -96.6(10) . . . . ?
N11 C56 C57 C59 80.1(9) . . . . ?
C57 N12 C60 O12 4.5(12) . . . . ?
C57 N12 C60 C61 -177.9(7) . . . . ?
O12 C60 C61 C62 17.2(13) . . . . ?
N12 C60 C61 C62 -160.4(9) . . . . ?
C60 C61 C62 C63 -178.3(9) . . . . ?
C61 C62 C63 C64 -174.9(10) . . . . ?
C62 C63 C64 C65 -176.1(8) . . . . ?
C73 N13 C65 C64 -115.2(8) . . . . ?
C73 N13 C65 C66 121.6(8) . . . . ?
C63 C64 C65 N13 28.6(11) . . . . ?
C63 C64 C65 C66 151.5(8) . . . . ?
N13 C65 C66 C67 -51.2(9) . . . . ?
C64 C65 C66 C67 -175.2(7) . . . . ?
C65 C66 C67 C72 -51.0(12) . . . . ?
C65 C66 C67 C68 123.9(8) . . . . ?
C72 C67 C68 C69 2.4(14) . . . . ?
C66 C67 C68 C69 -172.7(8) . . . . ?
C67 C68 C69 C70 0.3(14) . . . . ?
C68 C69 C70 C71 -0.4(15) . . . . ?
C69 C70 C71 C72 -2.0(17) . . . . ?
C68 C67 C72 C71 -5.0(15) . . . . ?
C66 C67 C72 C71 169.9(9) . . . . ?
C70 C71 C72 C67 4.9(16) . . . . ?
C65 N13 C73 O13 4.6(12) . . . . ?
C65 N13 C73 C74 -166.9(7) . . . . ?
C77 N14 C74 C75 -171.3(7) . . . . ?
C77 N14 C74 C76 68.8(9) . . . . ?
C77 N14 C74 C73 -52.0(11) . . . . ?
O13 C73 C74 N14 141.7(8) . . . . ?
N13 C73 C74 N14 -46.5(10) . . . . ?
O13 C73 C74 C75 -99.7(10) . . . . ?
N13 C73 C74 C75 72.1(9) . . . . ?
O13 C73 C74 C76 21.7(11) . . . . ?
N13 C73 C74 C76 -166.5(7) . . . . ?
C74 N14 C77 O14 4.4(12) . . . . ?
C74 N14 C77 C78 -175.0(7) . . . . ?
O14 C77 C78 C79 60.0(11) . . . . ?
N14 C77 C78 C79 -120.6(9) . . . . ?
C77 C78 C79 C80 67.8(12) . . . . ?
C85 N15 C80 C79 -119.8(9) . . . . ?
C85 N15 C80 C81 117.9(9) . . . . ?
C78 C79 C80 N15 43.0(12) . . . . ?
C78 C79 C80 C81 164.8(9) . . . . ?
N15 C80 C81 C82 -62.8(13) . . . . ?
C79 C80 C81 C82 173.4(11) . . . . ?
C80 C81 C82 C83 -112.5(15) . . . . ?
C80 C81 C82 C84 122.1(13) . . . . ?
C80 N15 C85 O15 -0.3(12) . . . . ?
C80 N15 C85 C86 -172.9(7) . . . . ?
C89 N16 C86 C87 -173.4(8) . . . . ?
C89 N16 C86 C85 -55.2(11) . . . . ?
C89 N16 C86 C88 66.9(11) . . . . ?
O15 C85 C86 N16 148.6(8) . . . . ?
N15 C85 C86 N16 -38.6(10) . . . . ?
O15 C85 C86 C87 -93.1(10) . . . . ?
N15 C85 C86 C87 79.7(9) . . . . ?
O15 C85 C86 C88 25.6(11) . . . . ?
N15 C85 C86 C88 -161.7(7) . . . . ?
C86 N16 C89 O16 -0.1(14) . . . . ?
C86 N16 C89 C90 -177.3(8) . . . . ?
