#------------------------------------------------------------------------------
#$Date: 2022-05-13 00:56:00 +0300 (Fri, 13 May 2022) $
#$Revision: 275373 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/00/7130076.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_7130076
loop_
_publ_author_name
'Misra, Rajkumar'
'Vijayakanth, Thangavel'
'Shimon, Linda J. W.'
'Adler-Abramovich, Lihi'
_publ_section_title
;
 Atomic insight into short helical peptide comprised of consecutive
 multiple aromatic residues
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC01038K
_journal_year                    2022
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C60 H66 N8 O8'
_chemical_formula_sum            'C60 H66 N8 O8'
_chemical_formula_weight         1027.20
_space_group_crystal_system      hexagonal
_space_group_IT_number           169
_space_group_name_Hall           'P 61'
_space_group_name_H-M_alt        'P 61'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2022-01-04 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   11.9093(2)
_cell_length_b                   11.9093(2)
_cell_length_c                   68.9715(10)
_cell_measurement_reflns_used    18827
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.6890
_cell_measurement_theta_min      3.8570
_cell_volume                     8471.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.111a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.111a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.111a (Rigaku OD, 2021)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy R, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       67
_diffrn_reflns_limit_l_min       -81
_diffrn_reflns_number            45992
_diffrn_reflns_point_group_measured_fraction_full 0.868
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.890
_diffrn_reflns_theta_min         3.845
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.111a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_description       needle
_exptl_crystal_F_000             3276
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Flack x determined using 2694 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(13)
_refine_ls_extinction_coef       0.00055(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         9676
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0972P)²+4.0523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1627
_refine_ls_wR_factor_ref         0.1751
_reflns_Friedel_coverage         0.686
_reflns_Friedel_fraction_full    0.737
_reflns_Friedel_fraction_max     0.685
_reflns_number_gt                7985
_reflns_number_total             9676
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc01038k2.cif
_cod_data_source_block           lihi20
_cod_original_cell_volume        8471.7(3)
_cod_database_code               7130076
_shelx_shelxl_version_number     2016/4
_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   0.880
_shelx_estimated_absorpt_t_max   0.987
_oxdiff_exptl_absorpt_empirical_full_min 0.475
_oxdiff_exptl_absorpt_empirical_full_max 1.440
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.2223(3) 0.7389(3) 0.44695(5) 0.0358(7) Uani 1 1 d . . . . .
O2 O 0.3125(3) 1.0304(3) 0.46308(4) 0.0312(7) Uani 1 1 d . . . . .
O3 O 0.0379(3) 0.8796(3) 0.49804(5) 0.0335(7) Uani 1 1 d . . . . .
O4 O 0.1873(3) 0.7319(3) 0.52014(5) 0.0349(7) Uani 1 1 d . . . . .
O5 O 0.4811(3) 1.0130(3) 0.52763(5) 0.0413(8) Uani 1 1 d . . . . .
O6 O 0.3634(3) 1.1888(3) 0.54717(5) 0.0414(8) Uani 1 1 d . . . . .
O7 O 0.1607(3) 0.9282(3) 0.58413(5) 0.0378(8) Uani 1 1 d . . . . .
N8 N 0.4295(5) 0.8378(4) 0.55987(7) 0.0450(11) Uani 1 1 d . . . . .
H8A H 0.507833 0.847623 0.559765 0.054 Uiso 1 1 calc R U . . .
H8B H 0.412493 0.889078 0.552817 0.054 Uiso 1 1 calc R U . . .
O9 O 0.3570(5) 0.6711(4) 0.58083(6) 0.0551(11) Uani 1 1 d . . . . .
N1 N 0.2424(3) 0.8537(4) 0.41984(6) 0.0301(8) Uani 1 1 d . . . . .
H1 H 0.221343 0.850946 0.407545 0.036 Uiso 1 1 calc R U . . .
N2 N 0.1205(4) 0.9329(4) 0.44761(6) 0.0291(8) Uani 1 1 d . . . . .
H2 H 0.076272 0.896557 0.436985 0.035 Uiso 1 1 calc R U . . .
N3 N 0.0494(4) 0.7445(3) 0.47632(6) 0.0296(8) Uani 1 1 d . . . . .
H3 H 0.046992 0.723301 0.464035 0.036 Uiso 1 1 calc R U . . .
N4 N 0.2920(4) 0.7899(4) 0.49151(6) 0.0312(8) Uani 1 1 d . . . . .
H4 H 0.287919 0.783937 0.478780 0.037 Uiso 1 1 calc R U . . .
N5 N 0.3678(4) 1.0399(3) 0.50383(5) 0.0282(8) Uani 1 1 d . . . . .
H5 H 0.326631 1.012662 0.492710 0.034 Uiso 1 1 calc R U . . .
N6 N 0.1901(3) 1.0138(3) 0.53425(5) 0.0280(8) Uani 1 1 d . . . . .
H6 H 0.154502 0.965399 0.523934 0.034 Uiso 1 1 calc R U . . .
N7 N 0.1887(4) 0.8235(4) 0.55873(6) 0.0363(9) Uani 1 1 d . . . . .
H7 H 0.200238 0.825129 0.546111 0.044 Uiso 1 1 calc R U . . .
C1 C 0.1401(6) 0.6207(5) 0.41718(9) 0.0484(13) Uani 1 1 d . . . . .
H1A H 0.180164 0.567759 0.419834 0.073 Uiso 1 1 calc R U . . .
H1B H 0.149247 0.643185 0.403380 0.073 Uiso 1 1 calc R U . . .
H1C H 0.047840 0.571645 0.420569 0.073 Uiso 1 1 calc R U . . .
C2 C 0.2059(5) 0.7428(5) 0.42910(7) 0.0328(10) Uani 1 1 d . . . . .
C3 C 0.3160(4) 0.9799(4) 0.42928(7) 0.0299(9) Uani 1 1 d . . . . .
C4 C 0.3177(5) 1.0832(5) 0.41582(7) 0.0385(11) Uani 1 1 d . . . . .
H4A H 0.355956 1.081252 0.403331 0.058 Uiso 1 1 calc R U . . .
H4B H 0.369383 1.168952 0.421738 0.058 Uiso 1 1 calc R U . . .
H4C H 0.228806 1.065328 0.413779 0.058 Uiso 1 1 calc R U . . .
C5 C 0.4545(4) 1.0108(5) 0.43288(7) 0.0360(11) Uani 1 1 d . . . . .
H5A H 0.454001 0.944977 0.441476 0.054 Uiso 1 1 calc R U . . .
H5B H 0.503685 1.096293 0.438974 0.054 Uiso 1 1 calc R U . . .
H5C H 0.495154 1.010910 0.420520 0.054 Uiso 1 1 calc R U . . .
C6 C 0.2501(4) 0.9813(4) 0.44819(7) 0.0278(9) Uani 1 1 d . . . . .
C7 C 0.0557(4) 0.9421(5) 0.46490(7) 0.0310(10) Uani 1 1 d . . . . .
H7A H 0.108678 1.032710 0.469900 0.037 Uiso 1 1 calc R U . . .
C8 C 0.0473(4) 0.8520(4) 0.48109(6) 0.0278(9) Uani 1 1 d . . . . .
C9 C -0.0775(6) 0.9219(7) 0.46008(9) 0.0525(15) Uani 1 1 d . . . . .
H9A H -0.129304 0.900199 0.472145 0.063 Uiso 1 1 calc R U . . .
H9B H -0.121847 0.846970 0.451184 0.063 Uiso 1 1 calc R U . . .
C10 C -0.0738(7) 1.0438(9) 0.45039(9) 0.0639(18) Uani 1 1 d . . . . .
C11 C 0.0354(13) 1.1705(8) 0.45052(16) 0.110(4) Uani 1 1 d . . . . .
H11 H 0.112554 1.183237 0.456591 0.132 Uiso 1 1 calc R U . . .
C12 C 0.0359(13) 1.2761(9) 0.44231(16) 0.109(4) Uani 1 1 d . . . . .
H12 H 0.112139 1.358996 0.442178 0.131 Uiso 1 1 calc R U . . .
C13 C -0.0766(12) 1.2574(12) 0.43443(14) 0.102(3) Uani 1 1 d . . . . .
H13 H -0.079401 1.329943 0.429278 0.123 Uiso 1 1 calc R U . . .
C14 C -0.1859(9) 1.1382(15) 0.43362(18) 0.135(4) Uani 1 1 d . . . . .
H14 H -0.264426 1.128846 0.428623 0.162 Uiso 1 1 calc R U . . .
C15 C -0.1801(9) 1.0219(15) 0.44076(17) 0.135(4) Uani 1 1 d . . . . .
H15 H -0.249355 0.936294 0.438518 0.162 Uiso 1 1 calc R U . . .
C16 C 0.0557(5) 0.6618(4) 0.49142(7) 0.0326(10) Uani 1 1 d . . . . .
H16 H -0.015687 0.640908 0.500898 0.039 Uiso 1 1 calc R U . . .
C17 C 0.1831(4) 0.7310(4) 0.50223(7) 0.0297(9) Uani 1 1 d . . . . .
C18 C 0.0353(5) 0.5337(4) 0.48291(8) 0.0383(11) Uani 1 1 d . . . . .
H18A H 0.082749 0.551181 0.470481 0.046 Uiso 1 1 calc R U . . .
H18B H 0.071017 0.494855 0.491940 0.046 Uiso 1 1 calc R U . . .
C19 C -0.1070(5) 0.4391(4) 0.47952(7) 0.0359(11) Uani 1 1 d . . . . .
C20 C -0.3008(5) 0.3519(5) 0.46032(8) 0.0407(12) Uani 1 1 d . . . . .
H20 H -0.343140 0.352241 0.448674 0.049 Uiso 1 1 calc R U . . .
C21 C -0.1693(5) 0.4399(5) 0.46279(8) 0.0392(11) Uani 1 1 d . . . . .
H21 H -0.122420 0.500850 0.452854 0.047 Uiso 1 1 calc R U . . .
C22 C -0.3691(5) 0.2647(5) 0.47468(8) 0.0447(13) Uani 1 1 d . . . . .
H22 H -0.458866 0.204785 0.472982 0.054 Uiso 1 1 calc R U . . .
C23 C -0.3083(6) 0.2638(5) 0.49145(9) 0.0522(15) Uani 1 1 d . . . . .
H23 H -0.355948 0.203875 0.501449 0.063 Uiso 1 1 calc R U . . .
C24 C -0.1776(5) 0.3502(5) 0.49383(8) 0.0448(13) Uani 1 1 d . . . . .
H24 H -0.135598 0.348429 0.505448 0.054 Uiso 1 1 calc R U . . .
C25 C 0.4157(4) 0.8630(4) 0.50115(8) 0.0337(10) Uani 1 1 d . . . . .
H25 H 0.422639 0.804635 0.510892 0.040 Uiso 1 1 calc R U . . .
C26 C 0.4245(4) 0.9785(4) 0.51203(7) 0.0316(10) Uani 1 1 d . . . . .
C27 C 0.5282(5) 0.9053(5) 0.48659(9) 0.0421(12) Uani 1 1 d . . . . .
H27A H 0.510784 0.943031 0.474973 0.050 Uiso 1 1 calc R U . . .
H27B H 0.609505 0.973352 0.492584 0.050 Uiso 1 1 calc R U . . .
C28 C 0.5457(7) 0.7921(7) 0.48047(11) 0.064(2) Uani 1 1 d . . . . .
C29 C 0.6357(8) 0.7723(10) 0.49029(15) 0.092(3) Uani 1 1 d . . . . .
H29 H 0.684587 0.828055 0.500630 0.110 Uiso 1 1 calc R U . . .
C30 C 0.6543(11) 0.6664(13) 0.48468(19) 0.107(4) Uani 1 1 d . . . . .
H30 H 0.717453 0.652496 0.490925 0.129 Uiso 1 1 calc R U . . .
C31 C 0.5798(16) 0.5873(15) 0.4703(2) 0.131(5) Uani 1 1 d . . . . .
H31 H 0.591146 0.516759 0.466595 0.157 Uiso 1 1 calc R U . . .
C32 C 0.4887(17) 0.6048(13) 0.46090(18) 0.145(6) Uani 1 1 d . . . . .
H32 H 0.436273 0.545869 0.451076 0.174 Uiso 1 1 calc R U . . .
C33 C 0.4734(11) 0.7095(9) 0.46582(13) 0.090(3) Uani 1 1 d . . . . .
H33 H 0.412487 0.723962 0.459001 0.108 Uiso 1 1 calc R U . . .
C34 C 0.3753(5) 1.1520(4) 0.51353(7) 0.0339(10) Uani 1 1 d . . . . .
H34 H 0.468972 1.216941 0.515598 0.041 Uiso 1 1 calc R U . . .
C35 C 0.3098(5) 1.1181(4) 0.53308(7) 0.0303(9) Uani 1 1 d . . . . .
C36 C 0.3174(7) 1.2146(5) 0.50064(8) 0.0505(15) Uani 1 1 d . . . . .
H36A H 0.367493 1.244123 0.488422 0.061 Uiso 1 1 calc R U . . .
H36B H 0.226962 1.149161 0.497314 0.061 Uiso 1 1 calc R U . . .
C37 C 0.3186(7) 1.3279(6) 0.51041(8) 0.0509(15) Uani 1 1 d . . . . .
C38 C 0.4327(8) 1.4374(6) 0.51516(12) 0.073(2) Uani 1 1 d . . . . .
H38 H 0.512884 1.443183 0.511860 0.087 Uiso 1 1 calc R U . . .
C39 C 0.4327(9) 1.5396(6) 0.52470(13) 0.081(3) Uani 1 1 d . . . . .
H39 H 0.512696 1.614617 0.527875 0.097 Uiso 1 1 calc R U . . .
C40 C 0.3181(8) 1.5335(6) 0.52960(10) 0.0611(18) Uani 1 1 d . . . . .
H40 H 0.318053 1.604676 0.535837 0.073 Uiso 1 1 calc R U . . .
C41 C 0.2036(9) 1.4232(8) 0.52536(12) 0.078(2) Uani 1 1 d . . . . .
H41 H 0.123891 1.416661 0.529194 0.093 Uiso 1 1 calc R U . . .
C42 C 0.2024(8) 1.3219(7) 0.51562(11) 0.068(2) Uani 1 1 d . . . . .
H42 H 0.122116 1.247319 0.512422 0.081 Uiso 1 1 calc R U . . .
C43 C 0.1194(4) 0.9808(4) 0.55243(7) 0.0299(9) Uani 1 1 d . . . . .
H43 H 0.137436 1.063743 0.558744 0.036 Uiso 1 1 calc R U . . .
C44 C 0.1600(5) 0.9093(4) 0.56664(7) 0.0323(10) Uani 1 1 d . . . . .
C45 C -0.0282(5) 0.8997(5) 0.54898(8) 0.0398(11) Uani 1 1 d . . . . .
H45A H -0.045303 0.838218 0.538215 0.048 Uiso 1 1 calc R U . . .
H45B H -0.070344 0.848408 0.560772 0.048 Uiso 1 1 calc R U . . .
C46 C -0.0869(5) 0.9816(6) 0.54418(8) 0.0435(12) Uani 1 1 d . . . . .
C47 C -0.1034(7) 1.0091(8) 0.52520(9) 0.066(2) Uani 1 1 d . . . . .
H47 H -0.079379 0.973181 0.514783 0.079 Uiso 1 1 calc R U . . .
C48 C -0.1551(8) 1.0893(10) 0.52133(10) 0.077(2) Uani 1 1 d . . . . .
H48 H -0.162606 1.110161 0.508282 0.092 Uiso 1 1 calc R U . . .
C49 C -0.1950(7) 1.1381(8) 0.53600(11) 0.0665(19) Uani 1 1 d . . . . .
H49 H -0.234281 1.188791 0.533237 0.080 Uiso 1 1 calc R U . . .
C50 C -0.1771(8) 1.1125(8) 0.55491(11) 0.069(2) Uani 1 1 d . . . . .
H50 H -0.201511 1.148394 0.565266 0.083 Uiso 1 1 calc R U . . .
C51 C -0.1239(7) 1.0351(7) 0.55895(9) 0.0571(16) Uani 1 1 d . . . . .
H51 H -0.112646 1.018278 0.572056 0.069 Uiso 1 1 calc R U . . .
C52 C 0.2015(6) 0.7276(5) 0.57032(8) 0.0414(12) Uani 1 1 d . . . . .
H52 H 0.177862 0.735178 0.583977 0.050 Uiso 1 1 calc R U . . .
C53 C 0.3368(6) 0.7453(5) 0.57069(7) 0.0410(12) Uani 1 1 d . . . . .
C54 C 0.1060(6) 0.5896(5) 0.56338(9) 0.0489(14) Uani 1 1 d . . . . .
H54A H 0.133724 0.577406 0.550395 0.059 Uiso 1 1 calc R U . . .
H54B H 0.111468 0.527386 0.572295 0.059 Uiso 1 1 calc R U . . .
C56 C -0.0332(6) 0.5565(5) 0.56215(8) 0.0493(14) Uani 1 1 d . . . . .
C57 C -0.1001(8) 0.5658(12) 0.57757(12) 0.111(4) Uani 1 1 d . . . . .
H57 H -0.056498 0.597418 0.589586 0.134 Uiso 1 1 calc R U . . .
C58 C -0.2304(9) 0.5300(14) 0.57616(14) 0.136(6) Uani 1 1 d . . . . .
H58 H -0.273263 0.539699 0.587098 0.163 Uiso 1 1 calc R U . . .
C59 C -0.2968(7) 0.4818(8) 0.55948(12) 0.078(2) Uani 1 1 d . . . . .
H59 H -0.387198 0.451068 0.558734 0.093 Uiso 1 1 calc R U . . .
C60 C -0.2285(7) 0.4789(9) 0.54366(11) 0.073(2) Uani 1 1 d . . . . .
H60 H -0.271204 0.450539 0.531511 0.087 Uiso 1 1 calc R U . . .
C70 C -0.1000(7) 0.5162(8) 0.54510(10) 0.0650(18) Uani 1 1 d . . . . .
H70 H -0.055567 0.513918 0.533802 0.078 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C2 N1 C3 122.5(4) . . ?
C6 N2 C7 118.7(4) . . ?
C8 N3 C16 120.2(4) . . ?
C17 N4 C25 119.2(4) . . ?
C26 N5 C34 119.3(4) . . ?
C35 N6 C43 120.4(4) . . ?
C44 N7 C52 122.5(4) . . ?
O1 C2 N1 122.0(4) . . ?
O1 C2 C1 121.2(5) . . ?
N1 C2 C1 116.8(5) . . ?
N1 C3 C5 110.0(4) . . ?
N1 C3 C6 110.2(4) . . ?
C5 C3 C6 111.0(4) . . ?
N1 C3 C4 108.4(4) . . ?
C5 C3 C4 109.1(4) . . ?
C6 C3 C4 108.1(4) . . ?
O2 C6 N2 121.1(4) . . ?
O2 C6 C3 121.8(4) . . ?
N2 C6 C3 117.0(4) . . ?
N2 C7 C8 113.6(4) . . ?
N2 C7 C9 111.2(4) . . ?
C8 C7 C9 110.7(4) . . ?
O3 C8 N3 122.4(4) . . ?
O3 C8 C7 119.5(4) . . ?
N3 C8 C7 118.1(4) . . ?
C7 C9 C10 113.6(5) . . ?
C15 C10 C11 119.2(8) . . ?
C15 C10 C9 116.3(9) . . ?
C11 C10 C9 124.4(6) . . ?
C12 C11 C10 123.5(10) . . ?
C13 C12 C11 117.5(11) . . ?
C12 C13 C14 122.4(9) . . ?
C13 C14 C15 119.1(8) . . ?
C10 C15 C14 117.3(12) . . ?
N3 C16 C17 111.1(4) . . ?
N3 C16 C18 111.1(4) . . ?
C17 C16 C18 110.3(4) . . ?
O4 C17 N4 121.4(4) . . ?
O4 C17 C16 121.5(4) . . ?
N4 C17 C16 117.1(4) . . ?
C19 C18 C16 111.2(4) . . ?
C21 C19 C24 118.7(5) . . ?
C21 C19 C18 122.2(4) . . ?
C24 C19 C18 119.1(5) . . ?
C22 C20 C21 120.1(5) . . ?
C19 C21 C20 120.3(5) . . ?
C23 C22 C20 120.1(5) . . ?
C22 C23 C24 119.9(5) . . ?
C23 C24 C19 120.8(5) . . ?
N4 C25 C26 111.1(4) . . ?
N4 C25 C27 110.8(4) . . ?
C26 C25 C27 111.7(4) . . ?
O5 C26 N5 121.9(5) . . ?
O5 C26 C25 120.9(4) . . ?
N5 C26 C25 117.2(4) . . ?
C28 C27 C25 111.9(4) . . ?
C33 C28 C29 120.0(8) . . ?
C33 C28 C27 121.6(6) . . ?
C29 C28 C27 118.4(8) . . ?
C28 C29 C30 119.3(11) . . ?
C31 C30 C29 118.3(10) . . ?
C30 C31 C32 122.5(11) . . ?
C31 C32 C33 119.4(14) . . ?
C28 C33 C32 120.5(11) . . ?
N5 C34 C35 112.2(4) . . ?
N5 C34 C36 110.1(4) . . ?
C35 C34 C36 110.6(4) . . ?
O6 C35 N6 122.0(4) . . ?
O6 C35 C34 120.0(4) . . ?
N6 C35 C34 117.9(4) . . ?
C37 C36 C34 111.9(5) . . ?
C38 C37 C42 118.2(5) . . ?
C38 C37 C36 121.4(6) . . ?
C42 C37 C36 120.3(6) . . ?
C37 C38 C39 120.9(7) . . ?
C40 C39 C38 120.6(8) . . ?
C41 C40 C39 118.9(6) . . ?
C40 C41 C42 120.9(8) . . ?
C41 C42 C37 120.4(7) . . ?
N6 C43 C44 113.8(4) . . ?
N6 C43 C45 111.2(4) . . ?
C44 C43 C45 109.2(4) . . ?
O7 C44 N7 123.9(4) . . ?
O7 C44 C43 120.3(4) . . ?
N7 C44 C43 115.8(4) . . ?
C46 C45 C43 112.6(4) . . ?
C51 C46 C47 118.1(5) . . ?
C51 C46 C45 119.9(5) . . ?
C47 C46 C45 122.0(5) . . ?
C46 C47 C48 120.3(6) . . ?
C49 C48 C47 121.1(7) . . ?
C48 C49 C50 118.7(6) . . ?
C49 C50 C51 120.7(6) . . ?
C50 C51 C46 121.1(6) . . ?
N7 C52 C53 114.7(4) . . ?
N7 C52 C54 110.8(4) . . ?
C53 C52 C54 108.8(4) . . ?
O9 C53 N8 121.9(5) . . ?
O9 C53 C52 118.8(5) . . ?
N8 C53 C52 119.3(4) . . ?
C56 C54 C52 115.4(5) . . ?
C57 C56 C70 116.0(7) . . ?
C57 C56 C54 123.1(7) . . ?
C70 C56 C54 120.9(6) . . ?
C56 C57 C58 121.8(8) . . ?
C59 C58 C57 121.0(8) . . ?
C58 C59 C60 117.4(8) . . ?
C70 C60 C59 121.0(8) . . ?
C56 C70 C60 122.5(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.251(6) . ?
O2 C6 1.231(6) . ?
O3 C8 1.234(5) . ?
O4 C17 1.236(6) . ?
O5 C26 1.226(6) . ?
O6 C35 1.234(6) . ?
O7 C44 1.227(6) . ?
N8 C53 1.332(8) . ?
O9 C53 1.242(6) . ?
N1 C2 1.329(6) . ?
N1 C3 1.461(6) . ?
N2 C6 1.351(6) . ?
N2 C7 1.454(6) . ?
N3 C8 1.335(6) . ?
N3 C16 1.461(6) . ?
N4 C17 1.346(6) . ?
N4 C25 1.445(6) . ?
N5 C26 1.343(6) . ?
N5 C34 1.457(6) . ?
N6 C35 1.346(6) . ?
N6 C43 1.450(6) . ?
N7 C44 1.344(6) . ?
N7 C52 1.464(6) . ?
C1 C2 1.505(7) . ?
C3 C5 1.521(7) . ?
C3 C6 1.526(6) . ?
C3 C4 1.533(7) . ?
C7 C8 1.517(7) . ?
C7 C9 1.518(7) . ?
C9 C10 1.579(10) . ?
C10 C15 1.334(11) . ?
C10 C11 1.417(13) . ?
C11 C12 1.377(12) . ?
C12 C13 1.357(15) . ?
C13 C14 1.366(17) . ?
C14 C15 1.503(16) . ?
C16 C17 1.512(7) . ?
C16 C18 1.536(6) . ?
C18 C19 1.512(7) . ?
C19 C21 1.375(8) . ?
C19 C24 1.383(7) . ?
C20 C22 1.369(8) . ?
C20 C21 1.392(8) . ?
C22 C23 1.367(9) . ?
C23 C24 1.381(8) . ?
C25 C26 1.523(7) . ?
C25 C27 1.544(7) . ?
C27 C28 1.523(9) . ?
C28 C33 1.372(13) . ?
C28 C29 1.384(11) . ?
C29 C30 1.439(15) . ?
C30 C31 1.349(19) . ?
C31 C32 1.37(2) . ?
C32 C33 1.389(11) . ?
C34 C35 1.508(7) . ?
C34 C36 1.528(7) . ?
C36 C37 1.502(7) . ?
C37 C38 1.372(10) . ?
C37 C42 1.396(10) . ?
C38 C39 1.383(9) . ?
C39 C40 1.373(11) . ?
C40 C41 1.371(11) . ?
C41 C42 1.375(9) . ?
C43 C44 1.527(6) . ?
C43 C45 1.543(7) . ?
C45 C46 1.493(7) . ?
C46 C51 1.385(8) . ?
C46 C47 1.387(8) . ?
C47 C48 1.397(10) . ?
C48 C49 1.365(10) . ?
C49 C50 1.381(10) . ?
C50 C51 1.382(9) . ?
C52 C53 1.516(8) . ?
C52 C54 1.534(8) . ?
C54 C56 1.502(9) . ?
C56 C57 1.366(10) . ?
C56 C70 1.366(9) . ?
C57 C58 1.392(14) . ?
C58 C59 1.351(12) . ?
C59 C60 1.371(10) . ?
C60 C70 1.367(10) . ?
