#------------------------------------------------------------------------------
#$Date: 2025-11-29 19:28:37 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303634 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/58/1575867.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_1575867
loop_
_publ_author_name
'Lin, Yun-Hsien'
'Wang, Xiqu'
'Szczepanik, Dariusz W.'
'Wieczorkiewicz, Paweł A'
'Miljanić, Ognjen Š'
_publ_section_title
;
 Inverted azolophanes: alternant o-heteroarene/p-arene
 macrocycles.
;
_journal_issue                   42
_journal_name_full               'Chemical science'
_journal_page_first              19967
_journal_page_last               19972
_journal_paper_doi               10.1039/d5sc05981j
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C69 H68 N8 O9'
_chemical_formula_weight         1153.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-08-07 deposited with the CCDC.	2025-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.371(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7923(4)
_cell_length_b                   22.1907(6)
_cell_length_c                   20.6091(5)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.07
_cell_measurement_theta_min      3.53
_cell_volume                     6735.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX6'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            110850
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.101
_diffrn_reflns_theta_min         2.933
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  0.8061
_exptl_absorpt_correction_T_min  0.7135
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ('SADABS')
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_description       prism
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.061
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         12761
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0539
_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)+(0.0827P)²+4.8354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1507
_refine_ls_wR_factor_ref         0.1566
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11377
_reflns_number_total             12761
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc05981j2.cif
_cod_data_source_block           JL856_XW3080_sq
_cod_depositor_comments
'Adding full bibliography for 1575863--1575867.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1575867
_shelx_shelxl_version_number     2019/3
_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   0.864
_shelx_estimated_absorpt_t_max   0.963
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.07814(9) 0.08981(6) 0.97213(6) 0.0312(3) Uani 1 1 d . . . . .
O2 O 0.10286(10) -0.03326(6) 0.13678(7) 0.0388(3) Uani 1 1 d . . . . .
O3 O 0.13660(10) 0.87827(6) 0.83301(7) 0.0389(3) Uani 1 1 d . . . . .
O4 O 0.11531(10) 0.76029(6) -0.00507(6) 0.0362(3) Uani 1 1 d . . . . .
O6 O 0.28497(16) 0.27419(7) 0.95083(8) 0.0603(5) Uani 1 1 d . . . . .
H6A H 0.3114(19) 0.2445(17) 0.9390(6) 0.090 Uiso 1 1 calc R U . . .
O7 O 0.15365(11) 0.26692(7) 0.14554(7) 0.0455(4) Uani 1 1 d . . . . .
H7 H 0.1266(8) 0.2544(14) 0.1854(11) 0.068 Uiso 1 1 calc R U . . .
O8 O 0.32965(12) 0.24375(6) 0.17609(7) 0.0428(3) Uani 1 1 d . . . . .
H8 H 0.270(2) 0.2493(3) 0.1626(13) 0.064 Uiso 1 1 calc R U . . .
O12 O 0.11294(19) 0.09974(7) 0.64977(9) 0.0758(7) Uani 1 1 d . . . . .
H12' H 0.097358 0.134094 0.661725 0.114 Uiso 1 1 calc R U . . .
O13 O 0.3010(2) 0.07698(9) 0.66972(9) 0.0943(9) Uani 1 1 d . . . . .
H13' H 0.264289 0.048382 0.662305 0.141 Uiso 1 1 calc R U . . .
N1 N 0.10493(10) 0.21932(7) 0.69219(7) 0.0283(3) Uani 1 1 d . . . . .
N2 N 0.11078(10) 0.29931(7) 0.75587(7) 0.0270(3) Uani 1 1 d . . . . .
H2' H 0.112591 0.321753 0.791173 0.032 Uiso 1 1 calc R U . . .
N3 N 0.10574(11) 0.17687(7) 0.35382(7) 0.0299(3) Uani 1 1 d . . . . .
H3' H 0.107666 0.144442 0.378486 0.036 Uiso 1 1 calc R U . . .
N4 N 0.10207(10) 0.23362(7) 0.26601(8) 0.0287(3) Uani 1 1 d . . . . .
N5 N 0.14416(10) 0.61392(7) 0.70059(8) 0.0277(3) Uani 1 1 d . . . . .
H5' H 0.140892 0.603066 0.741370 0.033 Uiso 1 1 calc R U . . .
N6 N 0.15598(10) 0.67112(7) 0.61404(7) 0.0280(3) Uani 1 1 d . . . . .
N7 N 0.14382(10) 0.62513(7) 0.27629(7) 0.0277(3) Uani 1 1 d . . . . .
H7A H 0.151843 0.662608 0.289562 0.033 Uiso 1 1 calc R U . . .
N8 N 0.12359(11) 0.54701(7) 0.21059(7) 0.0303(3) Uani 1 1 d . . . . .
C1 C 0.10229(12) 0.20025(8) 0.81085(9) 0.0268(4) Uani 1 1 d . . . . .
C2 C 0.13161(12) 0.14048(8) 0.80965(9) 0.0279(4) Uani 1 1 d . . . . .
H2 H 0.156249 0.125562 0.771852 0.034 Uiso 1 1 calc R U . . .
C3 C 0.12553(12) 0.10236(8) 0.86252(9) 0.0283(4) Uani 1 1 d . . . . .
H3 H 0.145998 0.061865 0.860814 0.034 Uiso 1 1 calc R U . . .
C4 C 0.08929(12) 0.12382(8) 0.91796(9) 0.0273(4) Uani 1 1 d . . . . .
C5 C 0.06150(12) 0.18378(8) 0.92045(9) 0.0288(4) Uani 1 1 d . . . . .
H5 H 0.038260 0.198904 0.958690 0.035 Uiso 1 1 calc R U . . .
C6 C 0.06765(12) 0.22129(8) 0.86742(9) 0.0290(4) Uani 1 1 d . . . . .
H6 H 0.048034 0.261951 0.869504 0.035 Uiso 1 1 calc R U . . .
C7 C 0.10685(12) 0.23925(8) 0.75378(9) 0.0280(4) Uani 1 1 d . . . . .
C8 C 0.10696(12) 0.26986(8) 0.65265(9) 0.0262(4) Uani 1 1 d . . . . .
C9 C 0.11148(11) 0.31995(8) 0.69258(8) 0.0256(4) Uani 1 1 d . . . . .
C10 C 0.10668(15) 0.02830(8) 0.97068(10) 0.0348(4) Uani 1 1 d . . . . .
H10A H 0.071920 0.007367 0.934637 0.052 Uiso 1 1 calc R U . . .
H10B H 0.096163 0.008745 1.011946 0.052 Uiso 1 1 calc R U . . .
H10C H 0.171507 0.026622 0.964468 0.052 Uiso 1 1 calc R U . . .
C11 C 0.10536(12) 0.26306(8) 0.58161(9) 0.0254(4) Uani 1 1 d . . . . .
C12 C 0.15682(13) 0.21764(8) 0.55582(9) 0.0285(4) Uani 1 1 d . . . . .
H12 H 0.192751 0.191812 0.584542 0.034 Uiso 1 1 calc R U . . .
C13 C 0.15637(13) 0.20967(8) 0.48954(9) 0.0289(4) Uani 1 1 d . . . . .
H13 H 0.191768 0.178373 0.473231 0.035 Uiso 1 1 calc R U . . .
C14 C 0.10428(12) 0.24719(8) 0.44573(9) 0.0270(4) Uani 1 1 d . . . . .
C15 C 0.05263(12) 0.29280(8) 0.47128(9) 0.0278(4) Uani 1 1 d . . . . .
H15 H 0.017129 0.318862 0.442553 0.033 Uiso 1 1 calc R U . . .
C16 C 0.05278(12) 0.30030(8) 0.53804(9) 0.0273(4) Uani 1 1 d . . . . .
H16 H 0.016706 0.331145 0.554516 0.033 Uiso 1 1 calc R U . . .
C17 C 0.11973(11) 0.38461(8) 0.67885(8) 0.0248(3) Uani 1 1 d . . . . .
C18 C 0.09138(12) 0.42675(8) 0.72304(9) 0.0267(4) Uani 1 1 d . . . . .
H18 H 0.065767 0.413119 0.760997 0.032 Uiso 1 1 calc R U . . .
C19 C 0.09992(12) 0.48804(8) 0.71253(9) 0.0271(4) Uani 1 1 d . . . . .
H19 H 0.080913 0.515626 0.743780 0.032 Uiso 1 1 calc R U . . .
C20 C 0.13608(11) 0.51021(8) 0.65669(8) 0.0244(3) Uani 1 1 d . . . . .
C21 C 0.16479(11) 0.46799(8) 0.61256(9) 0.0254(4) Uani 1 1 d . . . . .
H21 H 0.189717 0.481634 0.574342 0.030 Uiso 1 1 calc R U . . .
C22 C 0.15754(12) 0.40660(8) 0.62355(9) 0.0260(4) Uani 1 1 d . . . . .
H22 H 0.178530 0.378956 0.593116 0.031 Uiso 1 1 calc R U . . .
C23 C 0.10314(12) 0.23566(8) 0.37554(9) 0.0282(4) Uani 1 1 d . . . . .
C24 C 0.10484(12) 0.17768(8) 0.28853(9) 0.0293(4) Uani 1 1 d . . . . .
C25 C 0.10151(12) 0.27091(8) 0.32023(9) 0.0274(4) Uani 1 1 d . . . . .
C26 C 0.14306(11) 0.57573(8) 0.64722(8) 0.0248(3) Uani 1 1 d . . . . .
C27 C 0.15113(12) 0.67049(8) 0.67852(9) 0.0295(4) Uani 1 1 d . . . . .
C28 C 0.15014(11) 0.61173(8) 0.59333(9) 0.0249(3) Uani 1 1 d . . . . .
C29 C 0.10765(12) 0.12244(8) 0.24923(9) 0.0293(4) Uani 1 1 d . . . . .
C30 C 0.13486(14) 0.06831(9) 0.27797(10) 0.0363(4) Uani 1 1 d . . . . .
H30 H 0.153982 0.067285 0.323262 0.044 Uiso 1 1 calc R U . . .
C31 C 0.13481(14) 0.01552(9) 0.24205(10) 0.0364(4) Uani 1 1 d . . . . .
H31 H 0.153256 -0.021331 0.262692 0.044 Uiso 1 1 calc R U . . .
C32 C 0.10770(13) 0.01678(9) 0.17587(9) 0.0321(4) Uani 1 1 d . . . . .
C33 C 0.08328(15) 0.07138(9) 0.14578(10) 0.0366(4) Uani 1 1 d . . . . .
H33 H 0.066972 0.072723 0.100106 0.044 Uiso 1 1 calc R U . . .
C34 C 0.08276(14) 0.12356(9) 0.18229(9) 0.0339(4) Uani 1 1 d . . . . .
H34 H 0.065272 0.160562 0.161598 0.041 Uiso 1 1 calc R U . . .
C35 C 0.10500(12) 0.33658(8) 0.31143(9) 0.0268(4) Uani 1 1 d . . . . .
C36 C 0.14816(12) 0.37497(8) 0.35859(9) 0.0276(4) Uani 1 1 d . . . . .
H36 H 0.172475 0.358655 0.399137 0.033 Uiso 1 1 calc R U . . .
C37 C 0.15618(12) 0.43612(8) 0.34741(9) 0.0274(4) Uani 1 1 d . . . . .
H37 H 0.186322 0.460957 0.380189 0.033 Uiso 1 1 calc R U . . .
C38 C 0.12046(12) 0.46199(8) 0.28841(9) 0.0277(4) Uani 1 1 d . . . . .
C39 C 0.07679(13) 0.42355(8) 0.24177(9) 0.0304(4) Uani 1 1 d . . . . .
H39 H 0.051690 0.439860 0.201423 0.037 Uiso 1 1 calc R U . . .
C40 C 0.06920(13) 0.36261(8) 0.25281(9) 0.0308(4) Uani 1 1 d . . . . .
H40 H 0.039095 0.337819 0.219972 0.037 Uiso 1 1 calc R U . . .
C41 C 0.14813(12) 0.72498(8) 0.71842(9) 0.0289(4) Uani 1 1 d . . . . .
C42 C 0.16222(15) 0.72271(9) 0.78597(10) 0.0373(4) Uani 1 1 d . . . . .
H42 H 0.175234 0.685201 0.807012 0.045 Uiso 1 1 calc R U . . .
C43 C 0.15751(15) 0.77444(9) 0.82293(10) 0.0396(5) Uani 1 1 d . . . . .
H43 H 0.166605 0.772281 0.869115 0.047 Uiso 1 1 calc R U . . .
C44 C 0.13951(12) 0.82942(9) 0.79253(10) 0.0323(4) Uani 1 1 d . . . . .
C45 C 0.12454(14) 0.83252(9) 0.72524(10) 0.0361(4) Uani 1 1 d . . . . .
H45 H 0.111777 0.870107 0.704292 0.043 Uiso 1 1 calc R U . . .
C46 C 0.12835(14) 0.78019(9) 0.68872(10) 0.0354(4) Uani 1 1 d . . . . .
H46 H 0.117241 0.782175 0.642621 0.042 Uiso 1 1 calc R U . . .
C47 C 0.14962(12) 0.59936(7) 0.52312(8) 0.0240(3) Uani 1 1 d . . . . .
C48 C 0.08650(12) 0.56024(8) 0.49081(9) 0.0251(3) Uani 1 1 d . . . . .
H48 H 0.044980 0.539110 0.514983 0.030 Uiso 1 1 calc R U . . .
C49 C 0.08360(12) 0.55184(8) 0.42419(9) 0.0254(4) Uani 1 1 d . . . . .
H49 H 0.040035 0.525111 0.403177 0.031 Uiso 1 1 calc R U . . .
C50 C 0.14415(12) 0.58229(7) 0.38724(8) 0.0245(3) Uani 1 1 d . . . . .
C51 C 0.20667(12) 0.62159(8) 0.41935(9) 0.0279(4) Uani 1 1 d . . . . .
H51 H 0.248064 0.642802 0.395153 0.034 Uiso 1 1 calc R U . . .
C52 C 0.20936(12) 0.63019(8) 0.48612(9) 0.0268(4) Uani 1 1 d . . . . .
H52 H 0.252335 0.657375 0.507026 0.032 Uiso 1 1 calc R U . . .
C53 C 0.11369(15) -0.09006(9) 0.16891(10) 0.0376(4) Uani 1 1 d . . . . .
H53A H 0.104032 -0.122536 0.136793 0.056 Uiso 1 1 calc R U . . .
H53B H 0.069289 -0.093647 0.201136 0.056 Uiso 1 1 calc R U . . .
H53C H 0.175203 -0.093024 0.190904 0.056 Uiso 1 1 calc R U . . .
C54 C 0.12804(12) 0.52666(8) 0.27449(9) 0.0280(4) Uani 1 1 d . . . . .
C55 C 0.13990(12) 0.57545(8) 0.31593(9) 0.0261(4) Uani 1 1 d . . . . .
C56 C 0.13330(13) 0.60667(8) 0.21367(9) 0.0297(4) Uani 1 1 d . . . . .
C57 C 0.12951(16) 0.93598(9) 0.80214(12) 0.0424(5) Uani 1 1 d . . . . .
H57A H 0.180043 0.941335 0.775135 0.064 Uiso 1 1 calc R U . . .
H57B H 0.131760 0.967596 0.835450 0.064 Uiso 1 1 calc R U . . .
H57C H 0.071876 0.938572 0.774665 0.064 Uiso 1 1 calc R U . . .
C58 C 0.13130(13) 0.64766(8) 0.15757(9) 0.0305(4) Uani 1 1 d . . . . .
C59 C 0.17149(13) 0.70415(8) 0.16252(9) 0.0297(4) Uani 1 1 d . . . . .
H59 H 0.202284 0.716351 0.202901 0.036 Uiso 1 1 calc R U . . .
C60 C 0.16770(13) 0.74340(9) 0.10956(9) 0.0305(4) Uani 1 1 d . . . . .
H60 H 0.194980 0.782122 0.114009 0.037 Uiso 1 1 calc R U . . .
C61 C 0.12382(13) 0.72550(9) 0.05034(9) 0.0315(4) Uani 1 1 d . . . . .
C62 C 0.08396(16) 0.66894(10) 0.04456(10) 0.0405(5) Uani 1 1 d . . . . .
H62 H 0.054150 0.656567 0.003912 0.049 Uiso 1 1 calc R U . . .
C63 C 0.08724(16) 0.63045(9) 0.09738(10) 0.0406(5) Uani 1 1 d . . . . .
H63 H 0.059320 0.591934 0.092815 0.049 Uiso 1 1 calc R U . . .
C64 C 0.15459(16) 0.81907(9) -0.00145(10) 0.0385(5) Uani 1 1 d . . . . .
H64A H 0.141119 0.839730 -0.043260 0.058 Uiso 1 1 calc R U . . .
H64B H 0.220508 0.815694 0.008349 0.058 Uiso 1 1 calc R U . . .
H64C H 0.129107 0.842151 0.033064 0.058 Uiso 1 1 calc R U . . .
C66 C 0.3120(3) 0.28568(13) 1.01465(13) 0.0685(8) Uani 1 1 d . . . . .
H66A H 0.319227 0.247573 1.038616 0.103 Uiso 1 1 calc R U . . .
H66B H 0.266144 0.310480 1.033349 0.103 Uiso 1 1 calc R U . . .
H66C H 0.370060 0.307242 1.017896 0.103 Uiso 1 1 calc R U . . .
C67 C 0.0858(2) 0.27148(16) 0.09425(14) 0.0750(9) Uani 1 1 d . . . . .
H67A H 0.062080 0.312738 0.091993 0.113 Uiso 1 1 calc R U . . .
H67B H 0.036533 0.243407 0.101393 0.113 Uiso 1 1 calc R U . . .
H67C H 0.110932 0.261490 0.053250 0.113 Uiso 1 1 calc R U . . .
C68 C 0.36713(19) 0.29823(12) 0.20022(16) 0.0628(7) Uani 1 1 d . . . . .
H68A H 0.391908 0.320471 0.164819 0.094 Uiso 1 1 calc R U . . .
H68B H 0.415810 0.289884 0.234640 0.094 Uiso 1 1 calc R U . . .
H68C H 0.319872 0.322419 0.218078 0.094 Uiso 1 1 calc R U . . .
C72 C 0.0484(3) 0.05764(15) 0.66446(18) 0.0898(11) Uani 1 1 d . . . . .
H72A H -0.011924 0.071068 0.646490 0.135 Uiso 1 1 calc R U . . .
H72B H 0.049414 0.053522 0.711862 0.135 Uiso 1 1 calc R U . . .
H72C H 0.062202 0.018641 0.645374 0.135 Uiso 1 1 calc R U . . .
C73 C 0.3550(3) 0.0838(2) 0.6153(2) 0.1224(18) Uani 1 1 d . . . . .
H73A H 0.390740 0.047143 0.610518 0.184 Uiso 1 1 calc R U . . .
H73B H 0.396014 0.118278 0.623080 0.184 Uiso 1 1 calc R U . . .
H73C H 0.314949 0.090626 0.575355 0.184 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
C4 O1 C10 116.77(14) . . ?
C32 O2 C53 116.49(15) . . ?
C44 O3 C57 116.28(16) . . ?
C61 O4 C64 117.70(15) . . ?
C7 N1 C8 106.81(15) . . ?
C7 N2 C9 107.72(15) . . ?
C24 N3 C23 108.29(15) . . ?
C24 N4 C25 106.15(15) . . ?
C27 N5 C26 107.35(15) . . ?
C27 N6 C28 106.77(15) . . ?
C56 N7 C55 108.47(15) . . ?
C56 N8 C54 106.43(15) . . ?
C2 C1 C6 118.10(16) . . ?
C2 C1 C7 120.57(16) . . ?
C6 C1 C7 121.33(16) . . ?
C3 C2 C1 121.44(17) . . ?
C2 C3 C4 119.62(17) . . ?
O1 C4 C3 124.46(16) . . ?
O1 C4 C5 115.91(16) . . ?
C3 C4 C5 119.63(16) . . ?
C6 C5 C4 120.22(17) . . ?
C5 C6 C1 120.97(17) . . ?
N2 C7 N1 110.89(16) . . ?
N2 C7 C1 124.64(17) . . ?
N1 C7 C1 124.44(16) . . ?
C9 C8 N1 107.64(15) . . ?
C9 C8 C11 132.20(16) . . ?
N1 C8 C11 120.16(15) . . ?
C8 C9 N2 106.93(15) . . ?
C8 C9 C17 132.16(16) . . ?
N2 C9 C17 120.86(15) . . ?
C12 C11 C16 118.10(16) . . ?
C12 C11 C8 119.62(16) . . ?
C16 C11 C8 122.28(16) . . ?
C13 C12 C11 121.18(17) . . ?
C12 C13 C14 120.87(16) . . ?
C15 C14 C13 118.21(16) . . ?
C15 C14 C23 122.70(17) . . ?
C13 C14 C23 119.04(16) . . ?
C16 C15 C14 120.66(17) . . ?
C15 C16 C11 120.98(16) . . ?
C18 C17 C22 117.61(16) . . ?
C18 C17 C9 119.51(16) . . ?
C22 C17 C9 122.85(16) . . ?
C19 C18 C17 121.21(17) . . ?
C18 C19 C20 121.34(16) . . ?
C21 C20 C19 117.42(16) . . ?
C21 C20 C26 123.09(16) . . ?
C19 C20 C26 119.48(15) . . ?
C22 C21 C20 121.26(16) . . ?
C21 C22 C17 121.13(16) . . ?
C25 C23 N3 105.46(15) . . ?
C25 C23 C14 135.45(16) . . ?
N3 C23 C14 119.08(16) . . ?
N4 C24 N3 111.12(15) . . ?
N4 C24 C29 126.09(17) . . ?
N3 C24 C29 122.78(17) . . ?
C23 C25 N4 108.98(16) . . ?
C23 C25 C35 131.71(16) . . ?
N4 C25 C35 119.19(16) . . ?
C28 C26 N5 106.76(15) . . ?
C28 C26 C20 133.63(16) . . ?
N5 C26 C20 119.61(16) . . ?
N6 C27 N5 111.06(15) . . ?
N6 C27 C41 123.79(17) . . ?
N5 C27 C41 125.05(17) . . ?
C26 C28 N6 108.05(15) . . ?
C26 C28 C47 133.58(16) . . ?
N6 C28 C47 118.33(15) . . ?
C30 C29 C34 118.60(17) . . ?
C30 C29 C24 120.66(17) . . ?
C34 C29 C24 120.74(17) . . ?
C29 C30 C31 121.34(19) . . ?
C32 C31 C30 119.63(19) . . ?
O2 C32 C31 123.84(18) . . ?
O2 C32 C33 116.49(17) . . ?
C31 C32 C33 119.67(17) . . ?
C34 C33 C32 120.05(18) . . ?
C33 C34 C29 120.65(18) . . ?
C40 C35 C36 117.36(16) . . ?
C40 C35 C25 120.09(16) . . ?
C36 C35 C25 122.44(16) . . ?
C37 C36 C35 121.45(17) . . ?
C36 C37 C38 120.97(17) . . ?
C39 C38 C37 117.32(16) . . ?
C39 C38 C54 120.04(16) . . ?
C37 C38 C54 122.64(16) . . ?
C40 C39 C38 121.68(17) . . ?
C39 C40 C35 121.21(17) . . ?
C46 C41 C42 118.64(17) . . ?
C46 C41 C27 119.80(17) . . ?
C42 C41 C27 121.53(17) . . ?
C43 C42 C41 120.76(19) . . ?
C42 C43 C44 119.94(19) . . ?
O3 C44 C45 123.97(18) . . ?
O3 C44 C43 115.89(18) . . ?
C45 C44 C43 120.14(17) . . ?
C44 C45 C46 119.37(19) . . ?
C45 C46 C41 121.13(19) . . ?
C48 C47 C52 118.17(16) . . ?
C48 C47 C28 121.74(16) . . ?
C52 C47 C28 119.95(15) . . ?
C49 C48 C47 120.95(16) . . ?
C48 C49 C50 120.83(16) . . ?
C51 C50 C49 118.24(16) . . ?
C51 C50 C55 120.21(16) . . ?
C49 C50 C55 121.50(16) . . ?
C52 C51 C50 120.94(16) . . ?
C51 C52 C47 120.87(16) . . ?
C55 C54 N8 108.90(16) . . ?
C55 C54 C38 130.76(17) . . ?
N8 C54 C38 120.34(16) . . ?
N7 C55 C54 105.73(15) . . ?
N7 C55 C50 120.62(15) . . ?
C54 C55 C50 133.58(16) . . ?
N8 C56 N7 110.46(16) . . ?
N8 C56 C58 125.70(17) . . ?
N7 C56 C58 123.83(17) . . ?
C59 C58 C63 118.21(18) . . ?
C59 C58 C56 121.66(17) . . ?
C63 C58 C56 120.13(18) . . ?
C58 C59 C60 121.46(17) . . ?
C61 C60 C59 119.46(18) . . ?
O4 C61 C60 124.72(18) . . ?
O4 C61 C62 115.59(17) . . ?
C60 C61 C62 119.69(18) . . ?
C63 C62 C61 120.58(19) . . ?
C62 C63 C58 120.60(19) . . ?
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 C4 1.370(2) . ?
O1 C10 1.430(2) . ?
O2 C32 1.370(2) . ?
O2 C53 1.426(3) . ?
O3 C44 1.371(2) . ?
O3 C57 1.429(3) . ?
O4 C61 1.374(2) . ?
O4 C64 1.427(2) . ?
O6 C66 1.362(3) . ?
O7 C67 1.392(3) . ?
O8 C68 1.402(3) . ?
O12 C72 1.389(4) . ?
O13 C73 1.445(6) . ?
N1 C7 1.342(2) . ?
N1 C8 1.388(2) . ?
N2 C7 1.335(2) . ?
N2 C9 1.383(2) . ?
N3 C24 1.344(2) . ?
N3 C23 1.381(2) . ?
N4 C24 1.325(2) . ?
N4 C25 1.391(2) . ?
N5 C27 1.342(2) . ?
N5 C26 1.387(2) . ?
N6 C27 1.338(2) . ?
N6 C28 1.386(2) . ?
N7 C56 1.349(2) . ?
N7 C55 1.377(2) . ?
N8 C56 1.332(2) . ?
N8 C54 1.388(2) . ?
C1 C2 1.396(3) . ?
C1 C6 1.397(3) . ?
C1 C7 1.467(2) . ?
C2 C3 1.389(3) . ?
C3 C4 1.391(3) . ?
C4 C5 1.395(3) . ?
C5 C6 1.384(3) . ?
C8 C9 1.381(3) . ?
C8 C11 1.470(2) . ?
C9 C17 1.470(2) . ?
C11 C12 1.398(2) . ?
C11 C16 1.401(3) . ?
C12 C13 1.377(3) . ?
C13 C14 1.404(3) . ?
C14 C15 1.400(3) . ?
C14 C23 1.468(3) . ?
C15 C16 1.386(3) . ?
C17 C18 1.397(2) . ?
C17 C22 1.403(3) . ?
C18 C19 1.385(2) . ?
C19 C20 1.403(3) . ?
C20 C21 1.399(2) . ?
C20 C26 1.472(2) . ?
C21 C22 1.387(2) . ?
C23 C25 1.381(3) . ?
C24 C29 1.472(2) . ?
C25 C35 1.470(2) . ?
C26 C28 1.380(3) . ?
C27 C41 1.465(2) . ?
C28 C47 1.472(2) . ?
C29 C30 1.382(3) . ?
C29 C34 1.394(3) . ?
C30 C31 1.386(3) . ?
C31 C32 1.385(3) . ?
C32 C33 1.393(3) . ?
C33 C34 1.381(3) . ?
C35 C40 1.398(3) . ?
C35 C36 1.401(2) . ?
C36 C37 1.383(3) . ?
C37 C38 1.403(3) . ?
C38 C39 1.397(3) . ?
C38 C54 1.470(3) . ?
C39 C40 1.378(3) . ?
C41 C46 1.388(3) . ?
C41 C42 1.389(3) . ?
C42 C43 1.383(3) . ?
C43 C44 1.386(3) . ?
C44 C45 1.385(3) . ?
C45 C46 1.388(3) . ?
C47 C48 1.397(2) . ?
C47 C52 1.399(3) . ?
C48 C49 1.382(2) . ?
C49 C50 1.402(2) . ?
C50 C51 1.393(2) . ?
C50 C55 1.473(2) . ?
C51 C52 1.386(3) . ?
C54 C55 1.380(3) . ?
C56 C58 1.469(3) . ?
C58 C59 1.387(3) . ?
C58 C63 1.399(3) . ?
C59 C60 1.393(3) . ?
C60 C61 1.386(3) . ?
C61 C62 1.387(3) . ?
C62 C63 1.381(3) . ?
