#------------------------------------------------------------------------------
#$Date: 2021-09-12 03:02:05 +0300 (Sun, 12 Sep 2021) $
#$Revision: 269105 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/09/7060948.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_7060948
loop_
_publ_author_name
'Linet, Amrutham'
'Joseph, Manu M.'
'Mambatta, Haritha'
'k, Shamna'
'varughese, Sunil'
'Devi, Parukuttyamma Sujatha'
'Suresch, CH'
'Maiti, Kaustabh'
'Neogi, Ishita'
_publ_section_title
;
 Design and Synthesis of De Novo Boomerang Shaped Molecules and their In
 Silico & SERS-based Interactions with SARS-CoV-2 Spike Protein and
 ACE2
;
_journal_name_full               'New Journal of Chemistry'
_journal_paper_doi               10.1039/D1NJ02955J
_journal_year                    2021
_chemical_formula_moiety         'C29 H32 N8 O4,C29 H32 N8 O4'
_chemical_formula_sum            'C58 H59 N16 O8'
_chemical_formula_weight         1108.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-16 deposited with the CCDC.	2021-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.875(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.312(4)
_cell_length_b                   34.200(12)
_cell_length_c                   13.951(5)
_cell_measurement_reflns_used    4671
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     5677(3)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      301(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1138
_diffrn_reflns_av_unetI/netI     0.1275
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            40910
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         3.022
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2332
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.863
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     756
_refine_ls_number_reflns         10481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.863
_refine_ls_R_factor_all          0.2025
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0957P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1643
_refine_ls_wR_factor_ref         0.2176
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3649
_reflns_number_total             10481
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj02955j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Empirical' was
changed to 'empirical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7060948
_shelx_shelxl_version_number     2018/3
_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   0.978
_shelx_estimated_absorpt_t_max   0.982
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
O18 O 0.0590(3) 0.51199(12) 1.1911(2) 0.0954(11) Uani 1 1 d . . . . .
O21 O 0.1113(3) 0.52791(11) 1.0529(3) 0.0977(12) Uani 1 1 d . . . . .
O37 O 0.4587(4) 0.67354(12) 0.1456(3) 0.1139(14) Uani 1 1 d . . . . .
O39 O 0.6316(3) 0.64903(11) 0.1790(2) 0.0931(11) Uani 1 1 d . . . . .
N1 N 0.2529(3) 0.75602(11) 0.7388(2) 0.0695(11) Uani 1 1 d . . . . .
N3 N 0.0836(4) 0.75343(13) 0.6062(3) 0.0816(12) Uani 1 1 d . . . . .
N12 N -0.0424(3) 0.63672(13) 0.9389(3) 0.0827(12) Uani 1 1 d . . . . .
N13 N -0.0599(3) 0.61068(14) 1.0032(3) 0.0872(13) Uani 1 1 d . . . . .
N14 N 0.0397(3) 0.60484(11) 1.0678(2) 0.0656(10) Uani 1 1 d . . . . .
N33 N 0.4166(3) 0.63203(11) 0.3028(3) 0.0643(10) Uani 1 1 d . . . . .
N34 N 0.3155(4) 0.61732(12) 0.2608(3) 0.0773(12) Uani 1 1 d . . . . .
N35 N 0.2453(3) 0.63122(12) 0.3081(3) 0.0781(12) Uani 1 1 d . . . . .
C2 C 0.1656(5) 0.77795(15) 0.6713(4) 0.0866(16) Uani 1 1 d . . . . .
H2A H 0.127822 0.794341 0.709483 0.104 Uiso 1 1 calc R U . . .
H2B H 0.199687 0.794967 0.631645 0.104 Uiso 1 1 calc R U . . .
C4 C 0.0188(4) 0.73322(16) 0.6663(3) 0.0832(15) Uani 1 1 d . . . . .
H4A H -0.022357 0.711759 0.628125 0.100 Uiso 1 1 calc R U . . .
H4B H -0.035468 0.751258 0.681071 0.100 Uiso 1 1 calc R U . . .
C5 C 0.0919(4) 0.71755(13) 0.7618(3) 0.0603(12) Uani 1 1 d . . . . .
C6 C 0.2045(4) 0.72771(13) 0.7940(3) 0.0593(12) Uani 1 1 d . . . . .
C7 C 0.2723(3) 0.71213(13) 0.8804(3) 0.0576(11) Uani 1 1 d . . . . .
C8 C 0.2259(4) 0.68577(13) 0.9336(3) 0.0586(12) Uani 1 1 d . . . . .
H8 H 0.271241 0.674962 0.991231 0.070 Uiso 1 1 calc R U . . .
C9 C 0.1135(4) 0.67493(13) 0.9034(3) 0.0568(11) Uani 1 1 d . . . . .
C10 C 0.0466(4) 0.69098(14) 0.8181(3) 0.0661(13) Uani 1 1 d . . . . .
H10 H -0.028984 0.684211 0.797537 0.079 Uiso 1 1 calc R U . . .
C11 C 0.0670(4) 0.64637(13) 0.9613(3) 0.0568(11) Uani 1 1 d . . . . .
C15 C 0.1198(4) 0.62622(13) 1.0441(3) 0.0632(12) Uani 1 1 d . . . . .
H15 H 0.195686 0.627109 1.077187 0.076 Uiso 1 1 calc R U . . .
C16 C 0.0492(4) 0.57688(16) 1.1486(3) 0.0758(14) Uani 1 1 d . . . . .
H16A H -0.021042 0.576416 1.167872 0.091 Uiso 1 1 calc R U . . .
H16B H 0.107573 0.585629 1.205390 0.091 Uiso 1 1 calc R U . . .
C17 C 0.0761(4) 0.53645(16) 1.1220(4) 0.0709(14) Uani 1 1 d . . . . .
C19 C 0.0801(6) 0.47084(18) 1.1781(4) 0.121(2) Uani 1 1 d . . . . .
H19A H 0.041426 0.462484 1.111678 0.146 Uiso 1 1 calc R U . . .
H19B H 0.159948 0.466308 1.187795 0.146 Uiso 1 1 calc R U . . .
C20 C 0.0392(7) 0.4494(2) 1.2505(6) 0.185(4) Uani 1 1 d . . . . .
H20A H 0.090002 0.452672 1.314838 0.278 Uiso 1 1 calc R U . . .
H20B H 0.033978 0.422106 1.233377 0.278 Uiso 1 1 calc R U . . .
H20C H -0.033798 0.458952 1.251582 0.278 Uiso 1 1 calc R U . . .
C22 C 0.3947(3) 0.72396(14) 0.9181(3) 0.0731(13) Uani 1 1 d . . . . .
H22A H 0.440408 0.707282 0.889221 0.110 Uiso 1 1 calc R U . . .
H22B H 0.417301 0.721488 0.988991 0.110 Uiso 1 1 calc R U . . .
H22C H 0.403650 0.750612 0.899907 0.110 Uiso 1 1 calc R U . . .
C23 C 0.3221(4) 0.73783(14) 0.6800(3) 0.0722(13) Uani 1 1 d . . . . .
H23A H 0.368818 0.717793 0.719509 0.087 Uiso 1 1 calc R U . . .
H23B H 0.371369 0.757426 0.663596 0.087 Uiso 1 1 calc R U . . .
C24 C 0.2521(4) 0.71973(13) 0.5855(3) 0.0593(12) Uani 1 1 d . . . . .
C25 C 0.1382(4) 0.72701(15) 0.5529(3) 0.0710(14) Uani 1 1 d . . . . .
C26 C 0.0751(4) 0.70932(16) 0.4654(3) 0.0805(15) Uani 1 1 d . . . . .
C27 C 0.1300(4) 0.68557(15) 0.4128(3) 0.0745(14) Uani 1 1 d . . . . .
H27 H 0.088660 0.673818 0.354693 0.089 Uiso 1 1 calc R U . . .
C28 C 0.2451(4) 0.67869(14) 0.4439(3) 0.0641(12) Uani 1 1 d . . . . .
C29 C 0.3053(4) 0.69586(13) 0.5296(3) 0.0650(12) Uani 1 1 d . . . . .
H29 H 0.382406 0.691666 0.551078 0.078 Uiso 1 1 calc R U . . .
C30 C -0.0493(4) 0.7177(2) 0.4257(3) 0.122(2) Uani 1 1 d . . . . .
H30A H -0.068560 0.717446 0.354547 0.182 Uiso 1 1 calc R U . . .
H30B H -0.066085 0.742973 0.448417 0.182 Uiso 1 1 calc R U . . .
H30C H -0.091991 0.698111 0.449143 0.182 Uiso 1 1 calc R U . . .
C31 C 0.3026(4) 0.65552(14) 0.3806(3) 0.0611(12) Uani 1 1 d . . . . .
C32 C 0.4112(4) 0.65637(13) 0.3772(3) 0.0653(12) Uani 1 1 d . . . . .
H32 H 0.469532 0.670668 0.417578 0.078 Uiso 1 1 calc R U . . .
C36 C 0.5135(4) 0.62300(15) 0.2648(3) 0.0736(14) Uani 1 1 d . . . . .
H36A H 0.503843 0.597173 0.235073 0.088 Uiso 1 1 calc R U . . .
H36B H 0.580449 0.622475 0.319606 0.088 Uiso 1 1 calc R U . . .
C38 C 0.5294(5) 0.65171(17) 0.1902(3) 0.0751(14) Uani 1 1 d . . . . .
C40 C 0.6596(6) 0.6738(2) 0.1027(4) 0.120(2) Uani 1 1 d . . . . .
H40A H 0.621257 0.664353 0.037199 0.144 Uiso 1 1 calc R U . . .
H40B H 0.635678 0.700494 0.109154 0.144 Uiso 1 1 calc R U . . .
C41 C 0.7791(6) 0.6725(3) 0.1157(5) 0.169(3) Uani 1 1 d . . . . .
H41A H 0.816383 0.680298 0.182055 0.254 Uiso 1 1 calc R U . . .
H41B H 0.799555 0.689990 0.069355 0.254 Uiso 1 1 calc R U . . .
H41C H 0.801227 0.646364 0.104191 0.254 Uiso 1 1 calc R U . . .
O59 O 0.6750(2) 0.72430(11) 0.8722(2) 0.0810(10) Uani 1 1 d . . . . .
O62 O 0.6297(4) 0.72072(12) 0.7072(3) 0.1283(16) Uani 1 1 d . . . . .
O78 O 0.2328(4) 0.57686(14) -0.4019(3) 0.1456(19) Uani 1 1 d . . . . .
O80 O 0.0682(3) 0.60572(13) -0.4552(3) 0.1130(13) Uani 1 1 d . . . . .
N42 N 0.4521(3) 0.49519(11) 0.2824(2) 0.0638(10) Uani 1 1 d . . . . .
N44 N 0.6202(3) 0.49826(11) 0.2208(2) 0.0627(10) Uani 1 1 d . . . . .
N54 N 0.6871(3) 0.64175(12) 0.7159(2) 0.0749(11) Uani 1 1 d . . . . .
N55 N 0.7735(3) 0.64373(14) 0.6742(3) 0.0985(15) Uani 1 1 d . . . . .
N56 N 0.7458(4) 0.62050(15) 0.5948(3) 0.0958(14) Uani 1 1 d . . . . .
N73 N 0.4522(3) 0.62109(12) -0.1464(3) 0.0744(11) Uani 1 1 d . . . . .
N74 N 0.3809(4) 0.63504(12) -0.2250(3) 0.0761(11) Uani 1 1 d . . . . .
N75 N 0.2799(3) 0.61912(11) -0.2289(2) 0.0661(10) Uani 1 1 d . . . . .
C43 C 0.5409(4) 0.47308(14) 0.2527(3) 0.0738(14) Uani 1 1 d . . . . .
H43A H 0.581325 0.457316 0.308210 0.089 Uiso 1 1 calc R U . . .
H43B H 0.506355 0.455490 0.198940 0.089 Uiso 1 1 calc R U . . .
C45 C 0.6854(3) 0.51833(14) 0.3110(3) 0.0685(13) Uani 1 1 d . . . . .
H45A H 0.727132 0.539696 0.291721 0.082 Uiso 1 1 calc R U . . .
H45B H 0.739377 0.500108 0.350093 0.082 Uiso 1 1 calc R U . . .
C46 C 0.6129(4) 0.53426(13) 0.3743(3) 0.0597(12) Uani 1 1 d . . . . .
C47 C 0.5006(4) 0.52365(12) 0.3571(3) 0.0567(11) Uani 1 1 d . . . . .
C48 C 0.4325(4) 0.53896(13) 0.4151(3) 0.0609(12) Uani 1 1 d . . . . .
C49 C 0.4822(4) 0.56525(13) 0.4896(3) 0.0636(13) Uani 1 1 d . . . . .
H49 H 0.438397 0.575739 0.528491 0.076 Uiso 1 1 calc R U . . .
C50 C 0.5941(4) 0.57659(13) 0.5087(3) 0.0615(12) Uani 1 1 d . . . . .
C51 C 0.6579(3) 0.56059(13) 0.4501(3) 0.0609(12) Uani 1 1 d . . . . .
H51 H 0.733154 0.567650 0.461710 0.073 Uiso 1 1 calc R U . . .
C52 C 0.6428(4) 0.60424(14) 0.5878(3) 0.0655(13) Uani 1 1 d . . . . .
C53 C 0.6057(4) 0.61885(15) 0.6636(3) 0.0726(14) Uani 1 1 d . . . . .
H53 H 0.536708 0.613876 0.676840 0.087 Uiso 1 1 calc R U . . .
C57 C 0.6909(4) 0.66330(16) 0.8062(3) 0.0760(14) Uani 1 1 d . . . . .
H57A H 0.765679 0.661157 0.850448 0.091 Uiso 1 1 calc R U . . .
H57B H 0.638394 0.651707 0.839250 0.091 Uiso 1 1 calc R U . . .
C58 C 0.6625(4) 0.70564(17) 0.7868(4) 0.0768(14) Uani 1 1 d . . . . .
C60 C 0.6539(4) 0.76593(16) 0.8695(3) 0.0845(15) Uani 1 1 d . . . . .
H60A H 0.577791 0.771373 0.831190 0.101 Uiso 1 1 calc R U . . .
H60B H 0.705656 0.779409 0.838935 0.101 Uiso 1 1 calc R U . . .
C61 C 0.6699(4) 0.77953(17) 0.9742(4) 0.1032(19) Uani 1 1 d . . . . .
H61A H 0.742219 0.771261 1.013306 0.155 Uiso 1 1 calc R U . . .
H61B H 0.612267 0.768510 1.001055 0.155 Uiso 1 1 calc R U . . .
H61C H 0.665371 0.807542 0.975405 0.155 Uiso 1 1 calc R U . . .
C63 C 0.3139(4) 0.52695(14) 0.4001(3) 0.0772(14) Uani 1 1 d . . . . .
H63A H 0.267460 0.541657 0.346338 0.116 Uiso 1 1 calc R U . . .
H63B H 0.290515 0.531847 0.459553 0.116 Uiso 1 1 calc R U . . .
H63C H 0.306675 0.499572 0.384621 0.116 Uiso 1 1 calc R U . . .
C64 C 0.3811(3) 0.51288(13) 0.1906(3) 0.0624(12) Uani 1 1 d . . . . .
H64A H 0.333549 0.532755 0.208459 0.075 Uiso 1 1 calc R U . . .
H64B H 0.332515 0.492869 0.152911 0.075 Uiso 1 1 calc R U . . .
C65 C 0.4487(3) 0.53111(13) 0.1260(3) 0.0531(11) Uani 1 1 d . . . . .
C66 C 0.5645(4) 0.52458(13) 0.1445(3) 0.0561(11) Uani 1 1 d . . . . .
C67 C 0.6267(4) 0.54252(14) 0.0849(3) 0.0636(12) Uani 1 1 d . . . . .
C68 C 0.5696(4) 0.56650(14) 0.0090(3) 0.0647(12) Uani 1 1 d . . . . .
H68 H 0.610309 0.579127 -0.029568 0.078 Uiso 1 1 calc R U . . .
C69 C 0.4543(4) 0.57269(12) -0.0125(3) 0.0547(11) Uani 1 1 d . . . . .
C70 C 0.3954(3) 0.55475(13) 0.0472(3) 0.0561(11) Uani 1 1 d . . . . .
H70 H 0.318174 0.558600 0.034187 0.067 Uiso 1 1 calc R U . . .
C71 C 0.7497(4) 0.53425(16) 0.0996(3) 0.0894(17) Uani 1 1 d . . . . .
H71A H 0.771242 0.540544 0.039958 0.134 Uiso 1 1 calc R U . . .
H71B H 0.763943 0.507056 0.114782 0.134 Uiso 1 1 calc R U . . .
H71C H 0.792466 0.549855 0.153296 0.134 Uiso 1 1 calc R U . . .
C72 C 0.3967(4) 0.59575(13) -0.0991(3) 0.0580(11) Uani 1 1 d . . . . .
C76 C 0.2884(4) 0.59488(13) -0.1522(3) 0.0628(12) Uani 1 1 d . . . . .
H76 H 0.230751 0.580225 -0.138179 0.075 Uiso 1 1 calc R U . . .
C77 C 0.1834(4) 0.62826(14) -0.3099(3) 0.0716(13) Uani 1 1 d . . . . .
H77A H 0.193422 0.654072 -0.335208 0.086 Uiso 1 1 calc R U . . .
H77B H 0.116779 0.628998 -0.284996 0.086 Uiso 1 1 calc R U . . .
C79 C 0.1656(5) 0.59987(18) -0.3919(4) 0.0841(16) Uani 1 1 d . . . . .
C81 C 0.0424(8) 0.5824(3) -0.5487(6) 0.163(3) Uani 1 1 d . . . . .
C82 C 0.0117(16) 0.5456(7) -0.5365(15) 0.147(10) Uani 0.400(18) 1 d . . P A 2
C83 C -0.0620(12) 0.5981(5) -0.6108(8) 0.176(9) Uani 0.600(18) 1 d . . P A 1
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'
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
C17 O18 C19 116.9(4) . . ?
C38 O39 C40 117.2(4) . . ?
C2 N1 C6 110.6(4) . . ?
C2 N1 C23 107.4(3) . . ?
C6 N1 C23 112.9(3) . . ?
C25 N3 C2 110.2(4) . . ?
C25 N3 C4 113.1(4) . . ?
C2 N3 C4 108.0(4) . . ?
N13 N12 C11 109.6(4) . . ?
N12 N13 N14 106.2(3) . . ?
C15 N14 N13 111.0(4) . . ?
C15 N14 C16 129.2(4) . . ?
N13 N14 C16 119.8(4) . . ?
N34 N33 C32 110.3(4) . . ?
N34 N33 C36 121.4(4) . . ?
C32 N33 C36 128.3(4) . . ?
N35 N34 N33 107.8(4) . . ?
N34 N35 C31 108.4(4) . . ?
N3 C2 N1 113.1(4) . . ?
N3 C2 H2A 109.0 . . ?
N1 C2 H2A 109.0 . . ?
N3 C2 H2B 109.0 . . ?
N1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
N3 C4 C5 112.7(4) . . ?
N3 C4 H4A 109.1 . . ?
C5 C4 H4A 109.1 . . ?
N3 C4 H4B 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C6 C5 C10 119.2(4) . . ?
C6 C5 C4 121.2(4) . . ?
C10 C5 C4 119.6(4) . . ?
C7 C6 C5 121.0(4) . . ?
C7 C6 N1 118.6(4) . . ?
C5 C6 N1 120.4(4) . . ?
C8 C7 C6 118.6(4) . . ?
C8 C7 C22 119.9(4) . . ?
C6 C7 C22 121.5(4) . . ?
C7 C8 C9 121.9(4) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C10 C9 C8 118.9(4) . . ?
C10 C9 C11 120.5(4) . . ?
C8 C9 C11 120.5(4) . . ?
C9 C10 C5 120.4(4) . . ?
C9 C10 H10 119.8 . . ?
C5 C10 H10 119.8 . . ?
N12 C11 C15 107.8(4) . . ?
N12 C11 C9 122.8(4) . . ?
C15 C11 C9 129.3(4) . . ?
N14 C15 C11 105.4(4) . . ?
N14 C15 H15 127.3 . . ?
C11 C15 H15 127.3 . . ?
N14 C16 C17 113.3(4) . . ?
N14 C16 H16A 108.9 . . ?
C17 C16 H16A 108.9 . . ?
N14 C16 H16B 108.9 . . ?
C17 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
O21 C17 O18 126.1(6) . . ?
O21 C17 C16 125.4(5) . . ?
O18 C17 C16 108.5(5) . . ?
C20 C19 O18 107.6(6) . . ?
C20 C19 H19A 110.2 . . ?
O18 C19 H19A 110.2 . . ?
C20 C19 H19B 110.2 . . ?
O18 C19 H19B 110.2 . . ?
H19A C19 H19B 108.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C7 C22 H22A 109.5 . . ?
C7 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C7 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 C24 112.3(4) . . ?
N1 C23 H23A 109.1 . . ?
C24 C23 H23A 109.1 . . ?
N1 C23 H23B 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
C25 C24 C29 120.1(4) . . ?
C25 C24 C23 121.1(4) . . ?
C29 C24 C23 118.7(4) . . ?
C24 C25 C26 119.8(5) . . ?
C24 C25 N3 120.8(4) . . ?
C26 C25 N3 119.4(5) . . ?
C27 C26 C25 118.6(5) . . ?
C27 C26 C30 120.2(5) . . ?
C25 C26 C30 121.1(5) . . ?
C26 C27 C28 122.1(4) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C29 C28 C27 118.7(4) . . ?
C29 C28 C31 120.8(4) . . ?
C27 C28 C31 120.3(4) . . ?
C28 C29 C24 120.7(4) . . ?
C28 C29 H29 119.7 . . ?
C24 C29 H29 119.7 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 N35 108.4(4) . . ?
C32 C31 C28 129.3(4) . . ?
N35 C31 C28 122.1(4) . . ?
N33 C32 C31 105.1(4) . . ?
N33 C32 H32 127.5 . . ?
C31 C32 H32 127.5 . . ?
N33 C36 C38 112.6(4) . . ?
N33 C36 H36A 109.1 . . ?
C38 C36 H36A 109.1 . . ?
N33 C36 H36B 109.1 . . ?
C38 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
O37 C38 O39 125.2(5) . . ?
O37 C38 C36 124.8(5) . . ?
O39 C38 C36 110.0(5) . . ?
C41 C40 O39 108.3(5) . . ?
C41 C40 H40A 110.0 . . ?
O39 C40 H40A 110.0 . . ?
C41 C40 H40B 110.0 . . ?
O39 C40 H40B 110.0 . . ?
H40A C40 H40B 108.4 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C58 O59 C60 118.2(4) . . ?
C79 O80 C81 117.3(5) . . ?
C47 N42 C43 110.6(3) . . ?
C47 N42 C64 113.1(3) . . ?
C43 N42 C64 106.4(3) . . ?
C66 N44 C43 111.7(3) . . ?
C66 N44 C45 113.2(3) . . ?
C43 N44 C45 106.0(3) . . ?
C53 N54 N55 111.3(4) . . ?
C53 N54 C57 128.8(4) . . ?
N55 N54 C57 120.0(4) . . ?
N56 N55 N54 105.5(4) . . ?
N55 N56 C52 109.7(4) . . ?
N74 N73 C72 108.9(4) . . ?
N73 N74 N75 107.5(4) . . ?
C76 N75 N74 109.7(4) . . ?
C76 N75 C77 129.7(4) . . ?
N74 N75 C77 120.5(4) . . ?
N44 C43 N42 112.8(4) . . ?
N44 C43 H43A 109.0 . . ?
N42 C43 H43A 109.0 . . ?
N44 C43 H43B 109.0 . . ?
N42 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?
N44 C45 C46 113.1(3) . . ?
N44 C45 H45A 109.0 . . ?
C46 C45 H45A 109.0 . . ?
N44 C45 H45B 109.0 . . ?
C46 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
C47 C46 C51 119.1(4) . . ?
C47 C46 C45 121.1(4) . . ?
C51 C46 C45 119.8(4) . . ?
C46 C47 C48 121.1(4) . . ?
C46 C47 N42 120.8(4) . . ?
C48 C47 N42 118.1(4) . . ?
C49 C48 C47 117.2(4) . . ?
C49 C48 C63 120.9(4) . . ?
C47 C48 C63 121.8(4) . . ?
C50 C49 C48 123.2(4) . . ?
C50 C49 H49 118.4 . . ?
C48 C49 H49 118.4 . . ?
C51 C50 C49 117.5(4) . . ?
C51 C50 C52 121.1(4) . . ?
C49 C50 C52 121.4(4) . . ?
C50 C51 C46 121.9(4) . . ?
C50 C51 H51 119.1 . . ?
C46 C51 H51 119.1 . . ?
C53 C52 N56 106.7(4) . . ?
C53 C52 C50 132.5(5) . . ?
N56 C52 C50 120.8(4) . . ?
N54 C53 C52 106.7(4) . . ?
N54 C53 H53 126.6 . . ?
C52 C53 H53 126.6 . . ?
N54 C57 C58 112.3(4) . . ?
N54 C57 H57A 109.1 . . ?
C58 C57 H57A 109.1 . . ?
N54 C57 H57B 109.1 . . ?
C58 C57 H57B 109.1 . . ?
H57A C57 H57B 107.9 . . ?
O62 C58 O59 124.1(5) . . ?
O62 C58 C57 126.3(5) . . ?
O59 C58 C57 109.6(4) . . ?
O59 C60 C61 107.6(4) . . ?
O59 C60 H60A 110.2 . . ?
C61 C60 H60A 110.2 . . ?
O59 C60 H60B 110.2 . . ?
C61 C60 H60B 110.2 . . ?
H60A C60 H60B 108.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C48 C63 H63A 109.5 . . ?
C48 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C48 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N42 C64 C65 113.0(3) . . ?
N42 C64 H64A 109.0 . . ?
C65 C64 H64A 109.0 . . ?
N42 C64 H64B 109.0 . . ?
C65 C64 H64B 109.0 . . ?
H64A C64 H64B 107.8 . . ?
C70 C65 C66 119.4(4) . . ?
C70 C65 C64 119.5(4) . . ?
C66 C65 C64 121.1(4) . . ?
C65 C66 C67 120.3(4) . . ?
C65 C66 N44 120.6(4) . . ?
C67 C66 N44 119.0(4) . . ?
C68 C67 C66 117.7(4) . . ?
C68 C67 C71 120.9(4) . . ?
C66 C67 C71 121.4(4) . . ?
C67 C68 C69 123.1(4) . . ?
C67 C68 H68 118.4 . . ?
C69 C68 H68 118.4 . . ?
C70 C69 C68 117.9(4) . . ?
C70 C69 C72 121.2(4) . . ?
C68 C69 C72 120.8(4) . . ?
C69 C70 C65 121.5(4) . . ?
C69 C70 H70 119.3 . . ?
C65 C70 H70 119.3 . . ?
C67 C71 H71A 109.5 . . ?
C67 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C67 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C76 C72 N73 107.0(4) . . ?
C76 C72 C69 130.0(4) . . ?
N73 C72 C69 122.8(4) . . ?
N75 C76 C72 106.9(4) . . ?
N75 C76 H76 126.6 . . ?
C72 C76 H76 126.6 . . ?
N75 C77 C79 113.1(4) . . ?
N75 C77 H77A 109.0 . . ?
C79 C77 H77A 109.0 . . ?
N75 C77 H77B 109.0 . . ?
C79 C77 H77B 109.0 . . ?
H77A C77 H77B 107.8 . . ?
O78 C79 O80 125.0(5) . . ?
O78 C79 C77 124.4(5) . . ?
O80 C79 C77 110.5(5) . . ?
C82 C81 O80 113.3(11) . . ?
C83 C81 O80 106.2(9) . . ?
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
O18 C17 1.332(5) . ?
O18 C19 1.451(6) . ?
O21 C17 1.191(5) . ?
O37 C38 1.194(5) . ?
O39 C38 1.310(6) . ?
O39 C40 1.469(6) . ?
N1 C2 1.444(6) . ?
N1 C6 1.457(5) . ?
N1 C23 1.463(5) . ?
N3 C25 1.442(6) . ?
N3 C2 1.441(6) . ?
N3 C4 1.469(5) . ?
N12 N13 1.320(5) . ?
N12 C11 1.344(5) . ?
N13 N14 1.338(4) . ?
N14 C15 1.336(5) . ?
N14 C16 1.460(5) . ?
N33 N34 1.331(5) . ?
N33 C32 1.346(5) . ?
N33 C36 1.457(5) . ?
N34 N35 1.304(5) . ?
N35 C31 1.358(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C4 C5 1.502(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.388(6) . ?
C5 C10 1.406(5) . ?
C6 C7 1.385(5) . ?
C7 C8 1.380(5) . ?
C7 C22 1.517(5) . ?
C8 C9 1.389(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.376(5) . ?
C9 C11 1.474(5) . ?
C10 H10 0.9300 . ?
C11 C15 1.358(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.490(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C19 C20 1.441(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.510(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.381(6) . ?
C24 C29 1.402(6) . ?
C25 C26 1.405(6) . ?
C26 C27 1.381(6) . ?
C26 C30 1.517(6) . ?
C27 C28 1.391(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.368(5) . ?
C28 C31 1.493(6) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.350(5) . ?
C32 H32 0.9300 . ?
C36 C38 1.480(6) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C40 C41 1.437(7) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
O59 C58 1.326(5) . ?
O59 C60 1.446(5) . ?
O62 C58 1.197(5) . ?
O78 C79 1.175(5) . ?
O80 C79 1.309(6) . ?
O80 C81 1.493(7) . ?
N42 C47 1.438(5) . ?
N42 C43 1.473(5) . ?
N42 C64 1.482(5) . ?
N44 C66 1.428(5) . ?
N44 C43 1.454(5) . ?
N44 C45 1.477(5) . ?
N54 C53 1.332(5) . ?
N54 N55 1.339(5) . ?
N54 C57 1.451(5) . ?
N55 N56 1.334(5) . ?
N56 C52 1.365(5) . ?
N73 N74 1.305(5) . ?
N73 C72 1.373(5) . ?
N74 N75 1.347(5) . ?
N75 C76 1.336(5) . ?
N75 C77 1.448(5) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C45 C46 1.511(5) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.389(5) . ?
C46 C51 1.391(5) . ?
C47 C48 1.407(5) . ?
C48 C49 1.392(6) . ?
C48 C63 1.480(6) . ?
C49 C50 1.389(6) . ?
C49 H49 0.9300 . ?
C50 C51 1.384(5) . ?
C50 C52 1.460(6) . ?
C51 H51 0.9300 . ?
C52 C53 1.351(5) . ?
C53 H53 0.9300 . ?
C57 C58 1.498(6) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C60 C61 1.497(6) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 C65 1.509(5) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 C70 1.387(5) . ?
C65 C66 1.400(5) . ?
C66 C67 1.407(5) . ?
C67 C68 1.381(6) . ?
C67 C71 1.501(5) . ?
C68 C69 1.390(5) . ?
C68 H68 0.9300 . ?
C69 C70 1.381(5) . ?
C69 C72 1.464(6) . ?
C70 H70 0.9300 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 C76 1.350(5) . ?
C76 H76 0.9300 . ?
C77 C79 1.473(6) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C81 C82 1.34(2) . ?
C81 C83 1.456(15) . ?
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
C11 N12 N13 N14 1.5(5) . . . . ?
N12 N13 N14 C15 -1.2(5) . . . . ?
N12 N13 N14 C16 -179.2(4) . . . . ?
C32 N33 N34 N35 -1.1(5) . . . . ?
C36 N33 N34 N35 -178.1(4) . . . . ?
N33 N34 N35 C31 0.7(5) . . . . ?
C25 N3 C2 N1 -55.1(5) . . . . ?
C4 N3 C2 N1 68.9(5) . . . . ?
C6 N1 C2 N3 -53.9(5) . . . . ?
C23 N1 C2 N3 69.8(5) . . . . ?
C25 N3 C4 C5 78.5(5) . . . . ?
C2 N3 C4 C5 -43.8(5) . . . . ?
N3 C4 C5 C6 10.3(6) . . . . ?
N3 C4 C5 C10 -167.4(4) . . . . ?
C10 C5 C6 C7 -0.1(6) . . . . ?
C4 C5 C6 C7 -177.8(4) . . . . ?
C10 C5 C6 N1 -178.2(4) . . . . ?
C4 C5 C6 N1 4.1(6) . . . . ?
C2 N1 C6 C7 -161.7(4) . . . . ?
C23 N1 C6 C7 77.8(5) . . . . ?
C2 N1 C6 C5 16.4(5) . . . . ?
C23 N1 C6 C5 -104.0(5) . . . . ?
C5 C6 C7 C8 0.8(6) . . . . ?
N1 C6 C7 C8 179.0(3) . . . . ?
C5 C6 C7 C22 -178.1(4) . . . . ?
N1 C6 C7 C22 0.1(6) . . . . ?
C6 C7 C8 C9 -0.8(6) . . . . ?
C22 C7 C8 C9 178.1(4) . . . . ?
C7 C8 C9 C10 0.0(6) . . . . ?
C7 C8 C9 C11 179.3(4) . . . . ?
C8 C9 C10 C5 0.8(6) . . . . ?
C11 C9 C10 C5 -178.6(4) . . . . ?
C6 C5 C10 C9 -0.7(6) . . . . ?
C4 C5 C10 C9 177.0(4) . . . . ?
N13 N12 C11 C15 -1.3(5) . . . . ?
N13 N12 C11 C9 -179.9(4) . . . . ?
C10 C9 C11 N12 -4.9(6) . . . . ?
C8 C9 C11 N12 175.8(4) . . . . ?
C10 C9 C11 C15 176.8(4) . . . . ?
C8 C9 C11 C15 -2.5(7) . . . . ?
N13 N14 C15 C11 0.4(5) . . . . ?
C16 N14 C15 C11 178.2(4) . . . . ?
N12 C11 C15 N14 0.5(5) . . . . ?
C9 C11 C15 N14 179.0(4) . . . . ?
C15 N14 C16 C17 -87.7(6) . . . . ?
N13 N14 C16 C17 89.9(5) . . . . ?
C19 O18 C17 O21 -3.2(7) . . . . ?
C19 O18 C17 C16 179.7(4) . . . . ?
N14 C16 C17 O21 16.2(7) . . . . ?
N14 C16 C17 O18 -166.7(3) . . . . ?
C17 O18 C19 C20 -170.7(5) . . . . ?
C2 N1 C23 C24 -44.3(5) . . . . ?
C6 N1 C23 C24 78.0(5) . . . . ?
N1 C23 C24 C25 11.6(6) . . . . ?
N1 C23 C24 C29 -169.9(4) . . . . ?
C29 C24 C25 C26 2.3(6) . . . . ?
C23 C24 C25 C26 -179.2(4) . . . . ?
C29 C24 C25 N3 -176.1(4) . . . . ?
C23 C24 C25 N3 2.5(6) . . . . ?
C2 N3 C25 C24 17.9(6) . . . . ?
C4 N3 C25 C24 -103.2(5) . . . . ?
C2 N3 C25 C26 -160.5(4) . . . . ?
C4 N3 C25 C26 78.5(5) . . . . ?
C24 C25 C26 C27 -1.4(7) . . . . ?
N3 C25 C26 C27 176.9(4) . . . . ?
C24 C25 C26 C30 -178.0(4) . . . . ?
N3 C25 C26 C30 0.3(7) . . . . ?
C25 C26 C27 C28 0.1(7) . . . . ?
C30 C26 C27 C28 176.7(4) . . . . ?
C26 C27 C28 C29 0.4(7) . . . . ?
C26 C27 C28 C31 -175.0(4) . . . . ?
C27 C28 C29 C24 0.5(6) . . . . ?
C31 C28 C29 C24 175.8(4) . . . . ?
C25 C24 C29 C28 -1.8(6) . . . . ?
C23 C24 C29 C28 179.6(4) . . . . ?
N34 N35 C31 C32 0.0(5) . . . . ?
N34 N35 C31 C28 175.3(4) . . . . ?
C29 C28 C31 C32 -20.6(7) . . . . ?
C27 C28 C31 C32 154.7(5) . . . . ?
C29 C28 C31 N35 165.2(4) . . . . ?
C27 C28 C31 N35 -19.6(6) . . . . ?
N34 N33 C32 C31 1.1(5) . . . . ?
C36 N33 C32 C31 177.8(4) . . . . ?
N35 C31 C32 N33 -0.6(5) . . . . ?
C28 C31 C32 N33 -175.5(4) . . . . ?
N34 N33 C36 C38 91.4(5) . . . . ?
C32 N33 C36 C38 -85.0(5) . . . . ?
C40 O39 C38 O37 -2.5(8) . . . . ?
C40 O39 C38 C36 176.2(4) . . . . ?
N33 C36 C38 O37 -18.8(7) . . . . ?
N33 C36 C38 O39 162.5(4) . . . . ?
C38 O39 C40 C41 168.6(5) . . . . ?
C53 N54 N55 N56 -1.5(6) . . . . ?
C57 N54 N55 N56 178.8(4) . . . . ?
N54 N55 N56 C52 -0.1(6) . . . . ?
C72 N73 N74 N75 0.2(5) . . . . ?
N73 N74 N75 C76 -0.3(5) . . . . ?
N73 N74 N75 C77 -178.4(3) . . . . ?
C66 N44 C43 N42 -53.8(4) . . . . ?
C45 N44 C43 N42 69.9(4) . . . . ?
C47 N42 C43 N44 -54.5(4) . . . . ?
C64 N42 C43 N44 68.7(4) . . . . ?
C66 N44 C45 C46 77.1(5) . . . . ?
C43 N44 C45 C46 -45.7(5) . . . . ?
N44 C45 C46 C47 11.9(6) . . . . ?
N44 C45 C46 C51 -166.8(4) . . . . ?
C51 C46 C47 C48 -0.3(6) . . . . ?
C45 C46 C47 C48 -179.0(4) . . . . ?
C51 C46 C47 N42 -177.2(4) . . . . ?
C45 C46 C47 N42 4.1(6) . . . . ?
C43 N42 C47 C46 15.8(5) . . . . ?
C64 N42 C47 C46 -103.4(4) . . . . ?
C43 N42 C47 C48 -161.2(4) . . . . ?
C64 N42 C47 C48 79.6(4) . . . . ?
C46 C47 C48 C49 0.5(6) . . . . ?
N42 C47 C48 C49 177.5(4) . . . . ?
C46 C47 C48 C63 -177.8(4) . . . . ?
N42 C47 C48 C63 -0.8(6) . . . . ?
C47 C48 C49 C50 -0.2(6) . . . . ?
C63 C48 C49 C50 178.1(4) . . . . ?
C48 C49 C50 C51 -0.1(6) . . . . ?
C48 C49 C50 C52 -179.9(4) . . . . ?
C49 C50 C51 C46 0.3(6) . . . . ?
C52 C50 C51 C46 -179.9(4) . . . . ?
C47 C46 C51 C50 -0.1(6) . . . . ?
C45 C46 C51 C50 178.6(4) . . . . ?
N55 N56 C52 C53 1.6(6) . . . . ?
N55 N56 C52 C50 -178.2(4) . . . . ?
C51 C50 C52 C53 -167.8(5) . . . . ?
C49 C50 C52 C53 12.0(8) . . . . ?
C51 C50 C52 N56 12.0(7) . . . . ?
C49 C50 C52 N56 -168.2(4) . . . . ?
N55 N54 C53 C52 2.6(6) . . . . ?
C57 N54 C53 C52 -177.8(4) . . . . ?
N56 C52 C53 N54 -2.5(5) . . . . ?
C50 C52 C53 N54 177.3(5) . . . . ?
C53 N54 C57 C58 -99.9(6) . . . . ?
N55 N54 C57 C58 79.7(5) . . . . ?
C60 O59 C58 O62 -3.7(7) . . . . ?
C60 O59 C58 C57 178.7(4) . . . . ?
N54 C57 C58 O62 6.7(8) . . . . ?
N54 C57 C58 O59 -175.7(4) . . . . ?
C58 O59 C60 C61 178.1(4) . . . . ?
C47 N42 C64 C65 77.0(4) . . . . ?
C43 N42 C64 C65 -44.6(5) . . . . ?
N42 C64 C65 C70 -168.5(4) . . . . ?
N42 C64 C65 C66 11.4(6) . . . . ?
C70 C65 C66 C67 1.4(6) . . . . ?
C64 C65 C66 C67 -178.5(4) . . . . ?
C70 C65 C66 N44 -175.6(4) . . . . ?
C64 C65 C66 N44 4.4(6) . . . . ?
C43 N44 C66 C65 15.9(5) . . . . ?
C45 N44 C66 C65 -103.7(4) . . . . ?
C43 N44 C66 C67 -161.2(4) . . . . ?
C45 N44 C66 C67 79.2(4) . . . . ?
C65 C66 C67 C68 0.2(6) . . . . ?
N44 C66 C67 C68 177.2(4) . . . . ?
C65 C66 C67 C71 -176.6(4) . . . . ?
N44 C66 C67 C71 0.5(6) . . . . ?
C66 C67 C68 C69 -1.9(6) . . . . ?
C71 C67 C68 C69 174.8(4) . . . . ?
C67 C68 C69 C70 2.0(6) . . . . ?
C67 C68 C69 C72 -174.8(4) . . . . ?
C68 C69 C70 C65 -0.3(6) . . . . ?
C72 C69 C70 C65 176.4(4) . . . . ?
C66 C65 C70 C69 -1.3(6) . . . . ?
C64 C65 C70 C69 178.6(4) . . . . ?
N74 N73 C72 C76 0.0(5) . . . . ?
N74 N73 C72 C69 175.0(4) . . . . ?
C70 C69 C72 C76 -21.5(7) . . . . ?
C68 C69 C72 C76 155.1(4) . . . . ?
C70 C69 C72 N73 164.6(4) . . . . ?
C68 C69 C72 N73 -18.8(6) . . . . ?
N74 N75 C76 C72 0.3(5) . . . . ?
C77 N75 C76 C72 178.2(4) . . . . ?
N73 C72 C76 N75 -0.1(5) . . . . ?
C69 C72 C76 N75 -174.7(4) . . . . ?
C76 N75 C77 C79 -84.1(5) . . . . ?
N74 N75 C77 C79 93.6(5) . . . . ?
C81 O80 C79 O78 -2.4(10) . . . . ?
C81 O80 C79 C77 173.2(6) . . . . ?
N75 C77 C79 O78 -14.7(8) . . . . ?
N75 C77 C79 O80 169.7(4) . . . . ?
C79 O80 C81 C82 78.0(13) . . . . ?
C79 O80 C81 C83 -172.3(7) . . . . ?
