#------------------------------------------------------------------------------
#$Date: 2025-11-29 19:28:37 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303634 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/58/1575866.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_1575866
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            'C97.5 H67 N8 O2.75'
_chemical_formula_weight         1394.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                62.9460(10)
_cell_angle_beta                 78.805(2)
_cell_angle_gamma                86.651(2)
_cell_formula_units_Z            2
_cell_length_a                   15.6863(4)
_cell_length_b                   19.4786(5)
_cell_length_c                   21.1524(4)
_cell_measurement_reflns_used    9831
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      68.10
_cell_measurement_theta_min      3.37
_cell_volume                     5643.0(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'narrow frame omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            68280
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.292
_diffrn_reflns_theta_min         2.548
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_T_max  0.8643
_exptl_absorpt_correction_T_min  0.7781
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   (SADABS)
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.821
_exptl_crystal_description       block
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1330
_refine_ls_number_reflns         19836
_refine_ls_number_restraints     15530
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0711
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1490P)²+1.3469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2284
_refine_ls_wR_factor_ref         0.2452
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14645
_reflns_number_total             19836
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc05981j2.cif
_cod_data_source_block           JL752-3_XW669_sq
_cod_depositor_comments
'Adding full bibliography for 1575863--1575867.cif.'
_cod_original_formula_sum        'C97.50 H67 N8 O2.75'
_cod_database_code               1575866
_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   0.922
_shelx_estimated_absorpt_t_max   0.937
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
O1 O 0.40481(19) 0.91512(17) 0.69385(13) 0.1091(8) Uani 1 1 d . . . . .
O2 O 0.42059(14) 0.91925(13) 0.55701(11) 0.0860(6) Uani 1 1 d . . . . .
N1 N 0.62390(12) 0.72323(12) -0.03140(10) 0.0582(5) Uani 1 1 d . . . . .
H1 H 0.598588 0.691454 -0.041747 0.070 Uiso 1 1 calc R U . . .
N2 N 0.71370(13) 0.81312(13) -0.04365(10) 0.0631(5) Uani 1 1 d . . . . .
N3 N 0.21534(12) 0.50874(11) 0.35498(10) 0.0551(4) Uani 1 1 d . . . . .
H3 H 0.176933 0.502146 0.393795 0.066 Uiso 1 1 calc R U . . .
N4 N 0.28513(13) 0.48923(11) 0.26379(10) 0.0581(5) Uani 1 1 d . . . . .
N5 N 0.83780(12) 0.92541(13) 0.19437(11) 0.0633(5) Uani 1 1 d . . . . .
H5 H 0.874840 0.933425 0.154478 0.076 Uiso 1 1 calc R U . . .
N6 N 0.78413(11) 0.92317(12) 0.30012(10) 0.0542(4) Uani 1 1 d . . . . .
N7 N 0.24844(14) 0.74520(13) 0.51666(12) 0.0705(6) Uani 1 1 d . . . . .
N8 N 0.35501(13) 0.81579(12) 0.51458(11) 0.0635(5) Uani 1 1 d . . . . .
H8N H 0.383977 0.843954 0.526667 0.076 Uiso 1 1 calc R U . . .
C1 C 0.3672(2) 0.9707(2) 0.5759(2) 0.0918(9) Uani 1 1 d . . . . .
H1A H 0.317236 0.983629 0.550678 0.110 Uiso 1 1 calc R U . . .
H1B H 0.400884 1.019086 0.559937 0.110 Uiso 1 1 calc R U . . .
C2 C 0.3343(3) 0.9362(2) 0.6558(2) 0.1044(12) Uani 1 1 d . . . . .
H2A H 0.298695 0.974008 0.667592 0.125 Uiso 1 1 calc R U . . .
H2B H 0.296886 0.890033 0.671371 0.125 Uiso 1 1 calc R U . . .
C3 C 0.4561(3) 0.8627(3) 0.6755(2) 0.1102(12) Uani 1 1 d . . . . .
H3A H 0.420877 0.815404 0.690654 0.132 Uiso 1 1 calc R U . . .
H3B H 0.505624 0.848141 0.701305 0.132 Uiso 1 1 calc R U . . .
C4 C 0.4896(2) 0.8986(3) 0.5952(2) 0.1026(11) Uani 1 1 d . . . . .
H4A H 0.526230 0.945077 0.580460 0.123 Uiso 1 1 calc R U . . .
H4B H 0.526284 0.861570 0.583065 0.123 Uiso 1 1 calc R U . . .
C5 C 0.79946(17) 0.74071(15) -0.15718(13) 0.0632(6) Uani 1 1 d . . . . .
C6 C 0.8313(2) 0.68162(17) -0.09829(15) 0.0738(7) Uani 1 1 d . . . . .
H6 H 0.803414 0.670534 -0.050446 0.089 Uiso 1 1 calc R U . . .
C7 C 0.9004(3) 0.6404(2) -0.10833(19) 0.0951(10) Uani 1 1 d . . . . .
H7 H 0.920055 0.600604 -0.067740 0.114 Uiso 1 1 calc R U . . .
C8 C 0.9442(3) 0.6566(2) -0.1798(2) 0.1033(11) Uani 1 1 d . . . . .
H8 H 0.993437 0.628357 -0.186798 0.124 Uiso 1 1 calc R U . . .
C9 C 0.9154(2) 0.7117(2) -0.23679(18) 0.0951(10) Uani 1 1 d . . . . .
H9 H 0.944247 0.720908 -0.283923 0.114 Uiso 1 1 calc R U . . .
C10 C 0.84377(18) 0.75691(17) -0.22969(14) 0.0707(7) Uani 1 1 d . . . . .
C11 C 0.81480(19) 0.81503(18) -0.28815(14) 0.0718(7) Uani 1 1 d . . . . .
H11 H 0.843455 0.824496 -0.335399 0.086 Uiso 1 1 calc R U . . .
C12 C 0.74605(17) 0.85996(16) -0.28094(13) 0.0640(6) Uani 1 1 d . . . . .
C13 C 0.70186(16) 0.84542(15) -0.20942(13) 0.0608(6) Uani 1 1 d . . . . .
C14 C 0.72988(15) 0.78564(15) -0.14897(12) 0.0586(6) Uani 1 1 d . . . . .
C15 C 0.7173(2) 0.92130(17) -0.34129(14) 0.0740(7) Uani 1 1 d . . . . .
H15 H 0.745392 0.930862 -0.388687 0.089 Uiso 1 1 calc R U . . .
C16 C 0.6519(2) 0.96586(19) -0.33339(17) 0.0797(8) Uani 1 1 d . . . . .
H16 H 0.634840 1.006704 -0.374712 0.096 Uiso 1 1 calc R U . . .
C17 C 0.6085(2) 0.9519(2) -0.26325(18) 0.0837(8) Uani 1 1 d . . . . .
H17 H 0.562038 0.983483 -0.257840 0.100 Uiso 1 1 calc R U . . .
C18 C 0.63228(19) 0.89384(19) -0.20343(16) 0.0752(7) Uani 1 1 d . . . . .
H18 H 0.602006 0.885445 -0.156890 0.090 Uiso 1 1 calc R U . . .
C19 C 0.68937(15) 0.77472(15) -0.07522(12) 0.0593(6) Uani 1 1 d . . . . .
C20 C 0.60346(15) 0.72914(14) 0.03280(12) 0.0562(5) Uani 1 1 d . . . . .
C21 C 0.66041(15) 0.78492(15) 0.02407(12) 0.0576(6) Uani 1 1 d . . . . .
C22 C 0.53154(14) 0.68354(14) 0.09076(12) 0.0542(5) Uani 1 1 d . . . . .
C23 C 0.47573(14) 0.71810(14) 0.12664(12) 0.0554(5) Uani 1 1 d . . . . .
H23 H 0.484011 0.771351 0.112717 0.066 Uiso 1 1 calc R U . . .
C24 C 0.40854(14) 0.67628(14) 0.18214(12) 0.0547(5) Uani 1 1 d . . . . .
H24 H 0.371487 0.701168 0.205968 0.066 Uiso 1 1 calc R U . . .
C25 C 0.39406(14) 0.59814(14) 0.20387(12) 0.0531(5) Uani 1 1 d . . . . .
C26 C 0.44962(16) 0.56367(15) 0.16699(13) 0.0634(6) Uani 1 1 d . . . . .
H26 H 0.441367 0.510476 0.180655 0.076 Uiso 1 1 calc R U . . .
C27 C 0.51618(16) 0.60607(15) 0.11105(13) 0.0641(6) Uani 1 1 d . . . . .
H27 H 0.552165 0.581875 0.085961 0.077 Uiso 1 1 calc R U . . .
C28 C 0.67731(14) 0.81325(15) 0.07490(12) 0.0578(6) Uani 1 1 d . . . . .
C29 C 0.65529(14) 0.77039(15) 0.15001(12) 0.0567(5) Uani 1 1 d . . . . .
H29 H 0.624210 0.722429 0.170162 0.068 Uiso 1 1 calc R U . . .
C30 C 0.67804(14) 0.79669(15) 0.19572(12) 0.0563(5) Uani 1 1 d . . . . .
H30 H 0.662590 0.766471 0.246593 0.068 Uiso 1 1 calc R U . . .
C31 C 0.72320(14) 0.86682(15) 0.16769(12) 0.0558(6) Uani 1 1 d . . . . .
C32 C 0.74333(17) 0.91054(17) 0.09245(13) 0.0691(7) Uani 1 1 d . . . . .
H32 H 0.772917 0.959213 0.072175 0.083 Uiso 1 1 calc R U . . .
C33 C 0.72082(17) 0.88396(17) 0.04724(13) 0.0683(7) Uani 1 1 d . . . . .
H33 H 0.735366 0.914608 -0.003626 0.082 Uiso 1 1 calc R U . . .
C35 C 0.28019(14) 0.56501(13) 0.31994(12) 0.0517(5) Uani 1 1 d . . . . .
C36 C 0.22055(16) 0.46496(14) 0.31952(12) 0.0584(6) Uani 1 1 d D . . . .
C37 C 0.75523(14) 0.89372(14) 0.21393(12) 0.0544(5) Uani 1 1 d . . . . .
C38 C 0.85276(14) 0.94236(16) 0.24706(13) 0.0604(6) Uani 1 1 d D . . . .
C39 C 0.72233(13) 0.89345(13) 0.27947(11) 0.0488(5) Uani 1 1 d . . . . .
C40 C 0.29246(14) 0.61739(13) 0.35089(12) 0.0511(5) Uani 1 1 d . . . . .
C41 C 0.22018(15) 0.64422(15) 0.38163(15) 0.0669(7) Uani 1 1 d . . . . .
H41 H 0.163607 0.632345 0.378752 0.080 Uiso 1 1 calc R U . . .
C42 C 0.22964(16) 0.68792(16) 0.41627(16) 0.0709(7) Uani 1 1 d . . . . .
H42 H 0.179144 0.704771 0.437493 0.085 Uiso 1 1 calc R U . . .
C43 C 0.31105(15) 0.70793(14) 0.42094(12) 0.0566(5) Uani 1 1 d . . . . .
C44 C 0.38295(14) 0.68301(14) 0.38850(12) 0.0561(5) Uani 1 1 d . . . . .
H44 H 0.439528 0.696975 0.389471 0.067 Uiso 1 1 calc R U . . .
C45 C 0.37402(14) 0.63798(14) 0.35455(13) 0.0554(5) Uani 1 1 d . . . . .
H45 H 0.424536 0.620988 0.333490 0.066 Uiso 1 1 calc R U . . .
C47 C 0.32272(14) 0.55285(13) 0.26269(12) 0.0530(5) Uani 1 1 d . . . . .
C58 C 0.63522(13) 0.87004(12) 0.32450(11) 0.0468(5) Uani 1 1 d . . . . .
C59 C 0.62349(14) 0.84590(14) 0.39867(11) 0.0539(5) Uani 1 1 d . . . . .
H59 H 0.672000 0.845692 0.419540 0.065 Uiso 1 1 calc R U . . .
C60 C 0.54244(15) 0.82231(14) 0.44222(12) 0.0575(6) Uani 1 1 d . . . . .
H60 H 0.535946 0.805872 0.492671 0.069 Uiso 1 1 calc R U . . .
C61 C 0.47007(14) 0.82231(13) 0.41312(12) 0.0516(5) Uani 1 1 d . . . . .
C62 C 0.48119(14) 0.84877(14) 0.33895(12) 0.0543(5) Uani 1 1 d . . . . .
H62 H 0.432301 0.850732 0.317861 0.065 Uiso 1 1 calc R U . . .
C63 C 0.56220(13) 0.87224(14) 0.29542(11) 0.0520(5) Uani 1 1 d . . . . .
H63 H 0.568244 0.890202 0.244778 0.062 Uiso 1 1 calc R U . . .
C64 C 0.31710(15) 0.75118(14) 0.46208(13) 0.0600(6) Uani 1 1 d . . . . .
C65 C 0.27426(17) 0.78472(16) 0.54670(14) 0.0694(7) Uani 1 1 d D . . . .
C66 C 0.38457(15) 0.79587(14) 0.45943(12) 0.0568(6) Uani 1 1 d . . . . .
C1_1 C 0.2519(3) 0.3018(2) 0.39862(18) 0.0661(9) Uani 0.756(3) 1 d D U P A 1
H1_1 H 0.298696 0.338938 0.375390 0.079 Uiso 0.756(3) 1 calc R U P A 1
C2_1 C 0.2687(3) 0.2248(3) 0.44292(18) 0.0810(11) Uani 0.756(3) 1 d D U P A 1
H2_1 H 0.326301 0.210185 0.449892 0.097 Uiso 0.756(3) 1 calc R U P A 1
C3_1 C 0.2005(4) 0.1701(4) 0.4766(3) 0.0829(18) Uani 0.756(3) 1 d D U P A 1
H3_1 H 0.211664 0.117891 0.506628 0.100 Uiso 0.756(3) 1 calc R U P A 1
C4_1 C 0.1173(3) 0.1909(2) 0.46674(19) 0.0782(10) Uani 0.756(3) 1 d D U P A 1
H4_1 H 0.071574 0.152677 0.491027 0.094 Uiso 0.756(3) 1 calc R U P A 1
C4A_1 C 0.0975(3) 0.2668(2) 0.4219(4) 0.0625(9) Uani 0.756(3) 1 d D U P A 1
C5_1 C -0.0898(4) 0.3847(4) 0.3558(6) 0.078(2) Uani 0.756(3) 1 d D U P A 1
H5_1 H -0.135488 0.346490 0.378780 0.094 Uiso 0.756(3) 1 calc R U P A 1
C6_1 C -0.1084(3) 0.4599(3) 0.3120(2) 0.0874(12) Uani 0.756(3) 1 d D U P A 1
H6_1 H -0.166138 0.473203 0.304714 0.105 Uiso 0.756(3) 1 calc R U P A 1
C7_1 C -0.0410(2) 0.5161(3) 0.2784(2) 0.0829(11) Uani 0.756(3) 1 d D U P A 1
H7_1 H -0.053304 0.567872 0.247997 0.099 Uiso 0.756(3) 1 calc R U P A 1
C8_1 C 0.0434(2) 0.4974(3) 0.2890(2) 0.0665(10) Uani 0.756(3) 1 d D U P A 1
H8_1 H 0.087822 0.536804 0.265718 0.080 Uiso 0.756(3) 1 calc R U P A 1
C8A_1 C 0.0652(3) 0.4215(3) 0.3334(2) 0.0601(11) Uani 0.756(3) 1 d D U P A 1
C9_1 C 0.1508(3) 0.4020(2) 0.3447(3) 0.0577(9) Uani 0.756(3) 1 d D U P A 1
C9A_1 C 0.1684(2) 0.32486(19) 0.38801(17) 0.0638(8) Uani 0.756(3) 1 d D U P A 1
C10_1 C 0.0141(3) 0.2895(2) 0.41098(19) 0.0685(10) Uani 0.756(3) 1 d D U P A 1
H10_1 H -0.032184 0.251890 0.435159 0.082 Uiso 0.756(3) 1 calc R U P A 1
C10A_1 C -0.0049(3) 0.3636(2) 0.36707(18) 0.0658(9) Uani 0.756(3) 1 d D U P A 1
C1_2 C 0.3146(5) 0.3188(5) 0.3733(4) 0.0468(17) Uani 0.244(3) 1 d D U P A 2
H1_2 H 0.349835 0.364780 0.347652 0.056 Uiso 0.244(3) 1 calc R U P A 2
C2_2 C 0.3517(6) 0.2476(5) 0.4060(4) 0.061(2) Uani 0.244(3) 1 d D U P A 2
H2_2 H 0.413082 0.245712 0.402205 0.074 Uiso 0.244(3) 1 calc R U P A 2
C3_2 C 0.3018(7) 0.1783(6) 0.4446(5) 0.064(2) Uani 0.244(3) 1 d D U P A 2
H3_2 H 0.328730 0.130158 0.465087 0.076 Uiso 0.244(3) 1 calc R U P A 2
C4_2 C 0.2114(8) 0.1822(7) 0.4519(9) 0.065(3) Uani 0.244(3) 1 d D U P A 2
H4_2 H 0.176817 0.135932 0.479330 0.078 Uiso 0.244(3) 1 calc R U P A 2
C4A_2 C 0.1707(5) 0.2517(4) 0.4204(4) 0.0470(17) Uani 0.244(3) 1 d D U P A 2
C5_2 C -0.0521(5) 0.3262(5) 0.3976(6) 0.059(2) Uani 0.244(3) 1 d D U P A 2
H5_2 H -0.086693 0.279940 0.424975 0.071 Uiso 0.244(3) 1 calc R U P A 2
C6_2 C -0.0917(10) 0.3967(8) 0.3622(17) 0.063(6) Uani 0.244(3) 1 d D U P A 2
H6_2 H -0.152764 0.398505 0.363912 0.076 Uiso 0.244(3) 1 calc R U P A 2
C7_2 C -0.0398(6) 0.4633(6) 0.3248(7) 0.070(3) Uani 0.244(3) 1 d D U P A 2
H7_2 H -0.066100 0.511281 0.301326 0.084 Uiso 0.244(3) 1 calc R U P A 2
C8_2 C 0.0508(7) 0.4622(7) 0.3206(9) 0.061(3) Uani 0.244(3) 1 d D U P A 2
H8_2 H 0.084643 0.509004 0.294461 0.074 Uiso 0.244(3) 1 calc R U P A 2
C8A_2 C 0.0910(7) 0.3924(6) 0.3547(7) 0.056(3) Uani 0.244(3) 1 d D U P A 2
C9_2 C 0.1795(7) 0.3894(6) 0.3535(10) 0.0577(9) Uani 0.244(3) 1 d D U P A 2
C9A_2 C 0.2221(7) 0.3214(6) 0.3791(7) 0.0661(9) Uani 0.244(3) 1 d D U P A 2
C10_2 C 0.0796(8) 0.2542(8) 0.4272(14) 0.0625(9) Uani 0.244(3) 1 d D U P A 2
H10_2 H 0.045034 0.207985 0.455509 0.075 Uiso 0.244(3) 1 calc R U P A 2
C10A_2 C 0.0396(5) 0.3243(5) 0.3925(6) 0.051(2) Uani 0.244(3) 1 d D U P A 2
O1_5 O 0.9614(3) 0.9615(4) 0.0588(3) 0.0521(14) Uani 0.3782(13) 1 d D U P A -1
O2_5 O 1.0169(4) 1.0703(3) -0.0859(3) 0.0558(14) Uani 0.3782(13) 1 d D U P A -1
C1_5 C 0.9545(6) 0.9472(5) -0.0019(5) 0.051(2) Uani 0.3782(13) 1 d D U P A -1
H1A_5 H 1.007275 0.921587 -0.013574 0.061 Uiso 0.3782(13) 1 calc R U P A -1
H1B_5 H 0.903748 0.912070 0.011823 0.061 Uiso 0.3782(13) 1 calc R U P A -1
C2_5 C 0.9449(5) 1.0178(5) -0.0645(4) 0.0545(19) Uani 0.3782(13) 1 d D U P A -1
H2A_5 H 0.940472 1.006317 -0.104794 0.065 Uiso 0.3782(13) 1 calc R U P A -1
H2B_5 H 0.890461 1.042063 -0.053573 0.065 Uiso 0.3782(13) 1 calc R U P A -1
C3_5 C 1.0257(6) 1.0847(6) -0.0263(5) 0.064(2) Uani 0.3782(13) 1 d D U P A -1
H3A_5 H 1.076723 1.119831 -0.040859 0.076 Uiso 0.3782(13) 1 calc R U P A -1
H3B_5 H 0.973400 1.110508 -0.014032 0.076 Uiso 0.3782(13) 1 calc R U P A -1
C4_5 C 1.0361(6) 1.0151(6) 0.0356(5) 0.061(3) Uani 0.3782(13) 1 d D U P A -1
H4A_5 H 1.041780 1.026907 0.075440 0.073 Uiso 0.3782(13) 1 calc R U P A -1
H4B_5 H 1.089944 0.990612 0.024099 0.073 Uiso 0.3782(13) 1 calc R U P A -1
C1_4 C 0.9864(5) 0.8758(6) 0.3342(5) 0.0697(18) Uani 0.730(17) 1 d D U P B 1
H1_4 H 0.932658 0.848488 0.346581 0.084 Uiso 0.730(17) 1 calc R U P B 1
C2_4 C 1.0491(5) 0.8416(5) 0.3749(5) 0.0772(18) Uani 0.730(17) 1 d D U P B 1
H2_4 H 1.038993 0.791168 0.414074 0.093 Uiso 0.730(17) 1 calc R U P B 1
C3_4 C 1.1292(4) 0.8823(6) 0.3580(5) 0.075(2) Uani 0.730(17) 1 d D U P B 1
H3_4 H 1.172175 0.859659 0.386899 0.090 Uiso 0.730(17) 1 calc R U P B 1
C4_4 C 1.1444(4) 0.9532(6) 0.3008(5) 0.0742(16) Uani 0.730(17) 1 d D U P B 1
H4_4 H 1.198660 0.979373 0.289478 0.089 Uiso 0.730(17) 1 calc R U P B 1
C4A_4 C 1.0811(4) 0.9888(5) 0.2577(5) 0.0633(15) Uani 0.730(17) 1 d D U P B 1
C5_4 C 1.0483(5) 1.1734(5) 0.0971(4) 0.0747(17) Uani 0.730(17) 1 d D U P B 1
H5_4 H 1.104343 1.197793 0.082252 0.090 Uiso 0.730(17) 1 calc R U P B 1
C6_4 C 0.9840(6) 1.2097(6) 0.0604(5) 0.0903(19) Uani 0.730(17) 1 d D U P B 1
H6_4 H 0.995575 1.259319 0.020306 0.108 Uiso 0.730(17) 1 calc R U P B 1
C7_4 C 0.8995(6) 1.1746(6) 0.0809(6) 0.0857(19) Uani 0.730(17) 1 d D U P B 1
H7_4 H 0.854445 1.200988 0.055652 0.103 Uiso 0.730(17) 1 calc R U P B 1
C8_4 C 0.8842(6) 1.1026(6) 0.1372(6) 0.0689(17) Uani 0.730(17) 1 d D U P B 1
H8_4 H 0.827600 1.079569 0.151047 0.083 Uiso 0.730(17) 1 calc R U P B 1
C8A_4 C 0.9501(4) 1.0605(5) 0.1762(5) 0.0583(15) Uani 0.730(17) 1 d D U P B 1
C9_4 C 0.9346(4) 0.9859(5) 0.2334(4) 0.0590(12) Uani 0.730(17) 1 d D U P B 1
C9A_4 C 0.9987(4) 0.9493(5) 0.2751(5) 0.0596(15) Uani 0.730(17) 1 d D U P B 1
C10_4 C 1.0963(4) 1.0620(5) 0.1982(4) 0.0671(15) Uani 0.730(17) 1 d D U P B 1
H10_4 H 1.151747 1.086889 0.185079 0.080 Uiso 0.730(17) 1 calc R U P B 1
C10A_4 C 1.0328(4) 1.0993(5) 0.1576(5) 0.0662(14) Uani 0.730(17) 1 d D U P B 1
C1_3 C 0.9736(12) 0.8543(11) 0.3533(10) 0.058(3) Uani 0.270(17) 1 d D U P B 2
H1_3 H 0.918574 0.830420 0.361868 0.070 Uiso 0.270(17) 1 calc R U P B 2
C2_3 C 1.0335(12) 0.8162(12) 0.3969(10) 0.070(4) Uani 0.270(17) 1 d D U P B 2
H2_3 H 1.019181 0.765636 0.434907 0.084 Uiso 0.270(17) 1 calc R U P B 2
C3_3 C 1.1146(12) 0.8499(12) 0.3866(13) 0.078(4) Uani 0.270(17) 1 d D U P B 2
H3_3 H 1.154292 0.822462 0.417486 0.093 Uiso 0.270(17) 1 calc R U P B 2
C4_3 C 1.1368(11) 0.9236(12) 0.3311(14) 0.070(4) Uani 0.270(17) 1 d D U P B 2
H4_3 H 1.191154 0.947653 0.324138 0.084 Uiso 0.270(17) 1 calc R U P B 2
C4A_3 C 1.0774(10) 0.9620(12) 0.2854(12) 0.064(4) Uani 0.270(17) 1 d D U P B 2
C5_3 C 1.0619(13) 1.1514(11) 0.1247(12) 0.077(4) Uani 0.270(17) 1 d D U P B 2
H5_3 H 1.119043 1.172554 0.113645 0.092 Uiso 0.270(17) 1 calc R U P B 2
C6_3 C 1.0026(15) 1.1953(12) 0.0826(15) 0.087(6) Uani 0.270(17) 1 d D U P B 2
H6_3 H 1.018533 1.245801 0.044976 0.104 Uiso 0.270(17) 1 calc R U P B 2
C7_3 C 0.9180(15) 1.1637(12) 0.0965(13) 0.077(4) Uani 0.270(17) 1 d D U P B 2
H7_3 H 0.875376 1.192254 0.069287 0.092 Uiso 0.270(17) 1 calc R U P B 2
C8_3 C 0.9001(15) 1.0894(13) 0.1517(14) 0.065(4) Uani 0.270(17) 1 d D U P B 2
H8_3 H 0.845150 1.066171 0.158980 0.079 Uiso 0.270(17) 1 calc R U P B 2
C8A_3 C 0.9572(12) 1.0463(12) 0.1973(11) 0.058(3) Uani 0.270(17) 1 d D U P B 2
C9_3 C 0.9373(12) 0.9701(12) 0.2507(12) 0.0590(12) Uani 0.270(17) 1 d D U P B 2
C9A_3 C 0.9949(11) 0.9287(12) 0.2962(11) 0.054(3) Uani 0.270(17) 1 d D U P B 2
C10_3 C 1.0995(11) 1.0349(11) 0.2277(13) 0.069(4) Uani 0.270(17) 1 d D U P B 2
H10_3 H 1.156120 1.056092 0.218908 0.083 Uiso 0.270(17) 1 calc R U P B 2
C10A_3 C 1.0423(11) 1.0783(11) 0.1822(12) 0.066(4) Uani 0.270(17) 1 d D U P B 2
C1_6 C 0.1636(4) 0.9118(3) 0.5295(3) 0.0743(12) Uani 0.826(19) 1 d D U P C 1
H1_6 H 0.197991 0.909296 0.488430 0.089 Uiso 0.826(19) 1 calc R U P C 1
C2_6 C 0.1106(4) 0.9726(3) 0.5195(4) 0.0841(14) Uani 0.826(19) 1 d D U P C 1
H2_6 H 0.107296 1.010827 0.471937 0.101 Uiso 0.826(19) 1 calc R U P C 1
C3_6 C 0.0598(5) 0.9789(3) 0.5808(4) 0.0893(18) Uani 0.826(19) 1 d D U P C 1
H3_6 H 0.024344 1.021941 0.574170 0.107 Uiso 0.826(19) 1 calc R U P C 1
C4_6 C 0.0630(6) 0.9230(5) 0.6480(4) 0.0891(15) Uani 0.826(19) 1 d D U P C 1
H4_6 H 0.027492 0.926453 0.688269 0.107 Uiso 0.826(19) 1 calc R U P C 1
C4A_6 C 0.1175(5) 0.8597(5) 0.6603(4) 0.0760(14) Uani 0.826(19) 1 d D U P C 1
C5_6 C 0.1890(4) 0.6904(5) 0.8133(3) 0.108(2) Uani 0.826(19) 1 d D U P C 1
H5_6 H 0.156613 0.696251 0.853297 0.130 Uiso 0.826(19) 1 calc R U P C 1
C6_6 C 0.2429(5) 0.6310(6) 0.8256(4) 0.1176(19) Uani 0.826(19) 1 d D U P C 1
H6_6 H 0.246973 0.595231 0.873729 0.141 Uiso 0.826(19) 1 calc R U P C 1
C7_6 C 0.2935(5) 0.6219(5) 0.7667(4) 0.109(2) Uani 0.826(19) 1 d D U P C 1
H7_6 H 0.331394 0.579987 0.775274 0.131 Uiso 0.826(19) 1 calc R U P C 1
C8_6 C 0.2874(5) 0.6736(5) 0.6978(4) 0.0876(17) Uani 0.826(19) 1 d D U P C 1
H8_6 H 0.322454 0.667526 0.658755 0.105 Uiso 0.826(19) 1 calc R U P C 1
C8A_6 C 0.2307(5) 0.7361(4) 0.6823(3) 0.0747(14) Uani 0.826(19) 1 d D U P C 1
C9_6 C 0.2242(4) 0.7907(4) 0.6116(3) 0.0656(11) Uani 0.826(19) 1 d D U P C 1
C9A_6 C 0.1688(5) 0.8522(5) 0.5994(3) 0.0697(13) Uani 0.826(19) 1 d D U P C 1
C10_6 C 0.1228(5) 0.8038(5) 0.7295(3) 0.0851(17) Uani 0.826(19) 1 d D U P C 1
H10_6 H 0.086196 0.806787 0.769534 0.102 Uiso 0.826(19) 1 calc R U P C 1
C10A_6 C 0.1791(4) 0.7444(4) 0.7423(3) 0.0841(13) Uani 0.826(19) 1 d D U P C 1
C1_7 C 0.1455(17) 0.9202(14) 0.5154(14) 0.0743(12) Uani 0.174(19) 1 d D U P C 2
H1_7 H 0.178121 0.915238 0.474982 0.089 Uiso 0.174(19) 1 calc R U P C 2
C2_7 C 0.0864(17) 0.9793(13) 0.5045(15) 0.0841(14) Uani 0.174(19) 1 d D U P C 2
H2_7 H 0.078460 1.013532 0.456876 0.101 Uiso 0.174(19) 1 calc R U P C 2
C3_7 C 0.0387(19) 0.9882(16) 0.5636(16) 0.099(6) Uani 0.174(19) 1 d D U P C 2
H3_7 H -0.001195 1.028532 0.556174 0.119 Uiso 0.174(19) 1 calc R U P C 2
C4_7 C 0.050(3) 0.938(2) 0.6330(16) 0.0891(15) Uani 0.174(19) 1 d D U P C 2
H4_7 H 0.019807 0.944282 0.673066 0.107 Uiso 0.174(19) 1 calc R U P C 2
C4A_7 C 0.107(2) 0.8765(18) 0.6441(13) 0.080(5) Uani 0.174(19) 1 d D U P C 2
C5_7 C 0.197(2) 0.723(2) 0.7934(14) 0.116(7) Uani 0.174(19) 1 d D U P C 2
H5_7 H 0.172588 0.736323 0.831079 0.139 Uiso 0.174(19) 1 calc R U P C 2
C6_7 C 0.252(2) 0.661(2) 0.8083(14) 0.1176(19) Uani 0.174(19) 1 d D U P C 2
H6_7 H 0.256586 0.626290 0.856686 0.141 Uiso 0.174(19) 1 calc R U P C 2
C7_7 C 0.3010(18) 0.6511(19) 0.7499(14) 0.086(5) Uani 0.174(19) 1 d D U P C 2
H7_7 H 0.343203 0.612451 0.757958 0.103 Uiso 0.174(19) 1 calc R U P C 2
C8_7 C 0.2868(17) 0.6986(17) 0.6803(13) 0.076(5) Uani 0.174(19) 1 d D U P C 2
H8_7 H 0.317483 0.690052 0.641310 0.092 Uiso 0.174(19) 1 calc R U P C 2
C8A_7 C 0.2285(16) 0.7586(16) 0.6664(12) 0.066(4) Uani 0.174(19) 1 d D U P C 2
C9_7 C 0.214(2) 0.8082(18) 0.5968(12) 0.0656(11) Uani 0.174(19) 1 d D U P C 2
C9A_7 C 0.157(2) 0.8685(17) 0.5851(13) 0.064(4) Uani 0.174(19) 1 d D U P C 2
C10_7 C 0.122(2) 0.8284(16) 0.7133(14) 0.080(5) Uani 0.174(19) 1 d D U P C 2
H10_7 H 0.094330 0.837559 0.752751 0.097 Uiso 0.174(19) 1 calc R U P C 2
C10A_7 C 0.177(2) 0.7669(17) 0.7250(12) 0.0841(13) Uani 0.174(19) 1 d D U P C 2
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
C3 O1 C2 109.0(3) . . ?
C4 O2 C1 109.2(2) . . ?
C19 N1 C20 108.17(17) . . ?
C19 N2 C21 105.73(18) . . ?
C36 N3 C35 108.35(18) . . ?
C36 N4 C47 105.59(17) . . ?
C38 N5 C37 108.49(17) . . ?
C38 N6 C39 105.34(17) . . ?
C65 N7 C64 105.40(18) . . ?
C65 N8 C66 108.28(17) . . ?
O2 C1 C2 111.3(3) . . ?
O1 C2 C1 110.7(3) . . ?
O1 C3 C4 110.2(4) . . ?
O2 C4 C3 111.0(3) . . ?
C14 C5 C6 123.3(2) . . ?
C14 C5 C10 118.7(3) . . ?
C6 C5 C10 118.0(2) . . ?
C7 C6 C5 121.7(3) . . ?
C6 C7 C8 120.2(3) . . ?
C9 C8 C7 119.7(3) . . ?
C8 C9 C10 122.6(3) . . ?
C11 C10 C9 123.0(2) . . ?
C11 C10 C5 119.2(3) . . ?
C9 C10 C5 117.8(3) . . ?
C12 C11 C10 122.8(2) . . ?
C11 C12 C15 122.9(2) . . ?
C11 C12 C13 118.9(3) . . ?
C15 C12 C13 118.2(3) . . ?
C14 C13 C18 123.1(2) . . ?
C14 C13 C12 119.2(2) . . ?
C18 C13 C12 117.8(3) . . ?
C5 C14 C13 121.3(2) . . ?
C5 C14 C19 119.2(2) . . ?
C13 C14 C19 119.3(2) . . ?
C16 C15 C12 122.2(3) . . ?
C15 C16 C17 119.7(3) . . ?
C18 C17 C16 121.0(3) . . ?
C17 C18 C13 121.1(3) . . ?
N2 C19 N1 111.21(18) . . ?
N2 C19 C14 124.4(2) . . ?
N1 C19 C14 124.41(18) . . ?
C21 C20 N1 104.66(18) . . ?
C21 C20 C22 133.45(18) . . ?
N1 C20 C22 121.83(18) . . ?
C20 C21 N2 110.22(17) . . ?
C20 C21 C28 131.4(2) . . ?
N2 C21 C28 118.13(19) . . ?
C27 C22 C23 118.1(2) . . ?
C27 C22 C20 122.1(2) . . ?
C23 C22 C20 119.8(2) . . ?
C24 C23 C22 121.0(2) . . ?
C23 C24 C25 121.2(2) . . ?
C24 C25 C26 117.7(2) . . ?
C24 C25 C47 121.84(19) . . ?
C26 C25 C47 120.4(2) . . ?
C27 C26 C25 120.8(2) . . ?
C26 C27 C22 121.2(2) . . ?
C33 C28 C29 117.93(19) . . ?
C33 C28 C21 118.9(2) . . ?
C29 C28 C21 123.1(2) . . ?
C30 C29 C28 121.2(2) . . ?
C29 C30 C31 120.6(2) . . ?
C30 C31 C32 118.11(18) . . ?
C30 C31 C37 122.4(2) . . ?
C32 C31 C37 119.4(2) . . ?
C33 C32 C31 121.0(2) . . ?
C32 C33 C28 121.1(2) . . ?
N3 C35 C47 104.91(17) . . ?
N3 C35 C40 119.06(17) . . ?
C47 C35 C40 135.89(19) . . ?
N4 C36 N3 111.21(19) . . ?
N4 C36 C9_2 124.4(7) . . ?
N3 C36 C9_2 121.4(8) . . ?
N4 C36 C9_1 130.2(3) . . ?
N3 C36 C9_1 118.4(3) . . ?
N5 C37 C39 104.81(17) . . ?
N5 C37 C31 119.93(17) . . ?
C39 C37 C31 135.21(18) . . ?
N6 C38 N5 111.01(18) . . ?
N6 C38 C9_4 130.6(4) . . ?
N5 C38 C9_4 117.9(4) . . ?
N6 C38 C9_3 122.8(11) . . ?
N5 C38 C9_3 125.8(11) . . ?
C37 C39 N6 110.34(17) . . ?
C37 C39 C58 129.52(18) . . ?
N6 C39 C58 120.09(17) . . ?
C45 C40 C41 117.65(18) . . ?
C45 C40 C35 122.64(19) . . ?
C41 C40 C35 119.61(19) . . ?
C42 C41 C40 120.8(2) . . ?
C41 C42 C43 121.8(2) . . ?
C44 C43 C42 117.22(19) . . ?
C44 C43 C64 123.3(2) . . ?
C42 C43 C64 119.4(2) . . ?
C43 C44 C45 121.3(2) . . ?
C40 C45 C44 121.12(19) . . ?
C35 C47 N4 109.93(18) . . ?
C35 C47 C25 129.55(19) . . ?
N4 C47 C25 120.45(18) . . ?
C63 C58 C59 117.91(18) . . ?
C63 C58 C39 122.07(18) . . ?
C59 C58 C39 120.00(19) . . ?
C60 C59 C58 121.0(2) . . ?
C59 C60 C61 120.8(2) . . ?
C62 C61 C60 118.23(19) . . ?
C62 C61 C66 121.0(2) . . ?
C60 C61 C66 120.8(2) . . ?
C63 C62 C61 120.9(2) . . ?
C62 C63 C58 121.06(19) . . ?
N7 C64 C66 110.09(18) . . ?
N7 C64 C43 118.82(18) . . ?
C66 C64 C43 130.96(19) . . ?
N7 C65 N8 111.74(18) . . ?
N7 C65 C9_7 123.4(16) . . ?
N8 C65 C9_7 123.2(16) . . ?
N7 C65 C9_6 125.2(3) . . ?
N8 C65 C9_6 122.9(3) . . ?
N8 C66 C64 104.49(17) . . ?
N8 C66 C61 121.55(18) . . ?
C64 C66 C61 133.96(18) . . ?
C9A_1 C1_1 C2_1 121.4(4) . . ?
C3_1 C2_1 C1_1 119.5(5) . . ?
C4_1 C3_1 C2_1 120.5(5) . . ?
C3_1 C4_1 C4A_1 122.0(4) . . ?
C10_1 C4A_1 C4_1 123.3(4) . . ?
C10_1 C4A_1 C9A_1 119.0(4) . . ?
C4_1 C4A_1 C9A_1 117.7(4) . . ?
C6_1 C5_1 C10A_1 121.4(5) . . ?
C5_1 C6_1 C7_1 119.2(5) . . ?
C8_1 C7_1 C6_1 120.9(5) . . ?
C7_1 C8_1 C8A_1 121.8(4) . . ?
C9_1 C8A_1 C8_1 122.2(4) . . ?
C9_1 C8A_1 C10A_1 121.1(4) . . ?
C8_1 C8A_1 C10A_1 116.7(4) . . ?
C9A_1 C9_1 C8A_1 119.2(4) . . ?
C9A_1 C9_1 C36 119.8(3) . . ?
C8A_1 C9_1 C36 120.4(3) . . ?
C1_1 C9A_1 C9_1 121.8(3) . . ?
C1_1 C9A_1 C4A_1 118.8(3) . . ?
C9_1 C9A_1 C4A_1 119.4(4) . . ?
C10A_1 C10_1 C4A_1 123.1(4) . . ?
C10_1 C10A_1 C5_1 121.9(4) . . ?
C10_1 C10A_1 C8A_1 118.0(4) . . ?
C5_1 C10A_1 C8A_1 120.0(4) . . ?
C2_2 C1_2 C9A_2 118.7(8) . . ?
C1_2 C2_2 C3_2 122.3(8) . . ?
C4_2 C3_2 C2_2 118.2(10) . . ?
C4A_2 C4_2 C3_2 122.0(11) . . ?
C4_2 C4A_2 C10_2 121.1(9) . . ?
C4_2 C4A_2 C9A_2 119.4(9) . . ?
C10_2 C4A_2 C9A_2 119.5(8) . . ?
C6_2 C5_2 C10A_2 120.0(9) . . ?
C7_2 C6_2 C5_2 118.4(11) . . ?
C6_2 C7_2 C8_2 122.0(10) . . ?
C8A_2 C8_2 C7_2 120.1(10) . . ?
C9_2 C8A_2 C8_2 121.6(9) . . ?
C9_2 C8A_2 C10A_2 119.5(9) . . ?
C8_2 C8A_2 C10A_2 118.8(10) . . ?
C9A_2 C9_2 C8A_2 122.7(10) . . ?
C9A_2 C9_2 C36 125.1(9) . . ?
C8A_2 C9_2 C36 112.1(8) . . ?
C9_2 C9A_2 C4A_2 117.8(9) . . ?
C9_2 C9A_2 C1_2 122.5(9) . . ?
C4A_2 C9A_2 C1_2 119.3(8) . . ?
C10A_2 C10_2 C4A_2 120.5(11) . . ?
C8A_2 C10A_2 C10_2 119.0(9) . . ?
C8A_2 C10A_2 C5_2 120.6(9) . . ?
C10_2 C10A_2 C5_2 120.3(9) . . ?
C1_5 O1_5 C4_5 107.5(5) . . ?
C2_5 O2_5 C3_5 109.6(5) . . ?
C2_5 C1_5 O1_5 111.3(7) . . ?
O2_5 C2_5 C1_5 111.1(7) . . ?
C4_5 C3_5 O2_5 111.4(7) . . ?
C3_5 C4_5 O1_5 110.9(7) . . ?
C2_4 C1_4 C9A_4 122.6(5) . . ?
C1_4 C2_4 C3_4 119.4(5) . . ?
C4_4 C3_4 C2_4 120.2(5) . . ?
C3_4 C4_4 C4A_4 121.2(5) . . ?
C10_4 C4A_4 C4_4 121.7(5) . . ?
C10_4 C4A_4 C9A_4 118.8(4) . . ?
C4_4 C4A_4 C9A_4 119.5(5) . . ?
C6_4 C5_4 C10A_4 120.7(5) . . ?
C5_4 C6_4 C7_4 121.2(6) . . ?
C8_4 C7_4 C6_4 118.9(6) . . ?
C7_4 C8_4 C8A_4 122.5(6) . . ?
C9_4 C8A_4 C8_4 122.4(5) . . ?
C9_4 C8A_4 C10A_4 120.2(5) . . ?
C8_4 C8A_4 C10A_4 117.3(5) . . ?
C8A_4 C9_4 C9A_4 120.6(4) . . ?
C8A_4 C9_4 C38 120.0(5) . . ?
C9A_4 C9_4 C38 119.3(5) . . ?
C1_4 C9A_4 C9_4 123.4(5) . . ?
C1_4 C9A_4 C4A_4 117.2(5) . . ?
C9_4 C9A_4 C4A_4 119.4(5) . . ?
C10A_4 C10_4 C4A_4 122.2(4) . . ?
C10_4 C10A_4 C5_4 122.1(5) . . ?
C10_4 C10A_4 C8A_4 118.7(5) . . ?
C5_4 C10A_4 C8A_4 119.2(5) . . ?
C2_3 C1_3 C9A_3 119.3(12) . . ?
C1_3 C2_3 C3_3 122.0(12) . . ?
C4_3 C3_3 C2_3 119.8(13) . . ?
C3_3 C4_3 C4A_3 118.7(12) . . ?
C10_3 C4A_3 C4_3 119.8(11) . . ?
C10_3 C4A_3 C9A_3 118.4(11) . . ?
C4_3 C4A_3 C9A_3 121.8(10) . . ?
C6_3 C5_3 C10A_3 123.7(13) . . ?
C5_3 C6_3 C7_3 119.0(13) . . ?
C8_3 C7_3 C6_3 117.0(13) . . ?
C7_3 C8_3 C8A_3 124.6(13) . . ?
C8_3 C8A_3 C9_3 122.4(12) . . ?
C8_3 C8A_3 C10A_3 117.7(11) . . ?
C9_3 C8A_3 C10A_3 119.4(11) . . ?
C9A_3 C9_3 C8A_3 121.3(11) . . ?
C9A_3 C9_3 C38 127.8(12) . . ?
C8A_3 C9_3 C38 110.8(11) . . ?
C9_3 C9A_3 C1_3 122.0(12) . . ?
C9_3 C9A_3 C4A_3 119.6(11) . . ?
C1_3 C9A_3 C4A_3 118.4(11) . . ?
C4A_3 C10_3 C10A_3 123.1(11) . . ?
C5_3 C10A_3 C10_3 124.6(12) . . ?
C5_3 C10A_3 C8A_3 117.8(11) . . ?
C10_3 C10A_3 C8A_3 117.6(11) . . ?
C2_6 C1_6 C9A_6 122.0(4) . . ?
C1_6 C2_6 C3_6 120.0(4) . . ?
C4_6 C3_6 C2_6 119.5(4) . . ?
C3_6 C4_6 C4A_6 122.0(4) . . ?
C10_6 C4A_6 C4_6 121.8(4) . . ?
C10_6 C4A_6 C9A_6 118.8(4) . . ?
C4_6 C4A_6 C9A_6 119.4(4) . . ?
C6_6 C5_6 C10A_6 122.0(4) . . ?
C5_6 C6_6 C7_6 120.1(5) . . ?
C8_6 C7_6 C6_6 119.5(5) . . ?
C7_6 C8_6 C8A_6 122.3(4) . . ?
C9_6 C8A_6 C8_6 123.2(4) . . ?
C9_6 C8A_6 C10A_6 119.0(4) . . ?
C8_6 C8A_6 C10A_6 117.7(4) . . ?
C9A_6 C9_6 C8A_6 120.8(3) . . ?
C9A_6 C9_6 C65 117.2(4) . . ?
C8A_6 C9_6 C65 122.0(4) . . ?
C9_6 C9A_6 C1_6 123.4(4) . . ?
C9_6 C9A_6 C4A_6 119.4(4) . . ?
C1_6 C9A_6 C4A_6 117.1(4) . . ?
C10A_6 C10_6 C4A_6 122.4(4) . . ?
C10_6 C10A_6 C5_6 122.3(4) . . ?
C10_6 C10A_6 C8A_6 119.5(4) . . ?
C5_6 C10A_6 C8A_6 118.2(4) . . ?
C2_7 C1_7 C9A_7 120.7(15) . . ?
C1_7 C2_7 C3_7 120.3(16) . . ?
C4_7 C3_7 C2_7 119.4(16) . . ?
C3_7 C4_7 C4A_7 120.3(16) . . ?
C10_7 C4A_7 C4_7 120.0(15) . . ?
C10_7 C4A_7 C9A_7 118.9(14) . . ?
C4_7 C4A_7 C9A_7 120.7(14) . . ?
C10A_7 C5_7 C6_7 122.1(16) . . ?
C5_7 C6_7 C7_7 118.4(15) . . ?
C8_7 C7_7 C6_7 119.2(16) . . ?
C7_7 C8_7 C8A_7 121.7(15) . . ?
C8_7 C8A_7 C9_7 122.8(14) . . ?
C8_7 C8A_7 C10A_7 119.1(13) . . ?
C9_7 C8A_7 C10A_7 118.1(13) . . ?
C9A_7 C9_7 C8A_7 120.9(13) . . ?
C9A_7 C9_7 C65 132.5(15) . . ?
C8A_7 C9_7 C65 106.4(13) . . ?
C9_7 C9A_7 C1_7 121.3(14) . . ?
C9_7 C9A_7 C4A_7 120.2(13) . . ?
C1_7 C9A_7 C4A_7 118.5(13) . . ?
C4A_7 C10_7 C10A_7 120.4(14) . . ?
C5_7 C10A_7 C10_7 119.6(15) . . ?
C5_7 C10A_7 C8A_7 118.2(14) . . ?
C10_7 C10A_7 C8A_7 120.7(13) . . ?
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 C3 1.407(5) . ?
O1 C2 1.425(5) . ?
O2 C4 1.407(4) . ?
O2 C1 1.415(4) . ?
N1 C19 1.351(3) . ?
N1 C20 1.389(2) . ?
N2 C19 1.318(3) . ?
N2 C21 1.388(3) . ?
N3 C36 1.359(3) . ?
N3 C35 1.373(3) . ?
N4 C36 1.313(3) . ?
N4 C47 1.392(3) . ?
N5 C38 1.361(3) . ?
N5 C37 1.372(3) . ?
N6 C38 1.325(3) . ?
N6 C39 1.388(2) . ?
N7 C65 1.320(3) . ?
N7 C64 1.384(3) . ?
N8 C65 1.347(3) . ?
N8 C66 1.381(2) . ?
C1 C2 1.498(5) . ?
C3 C4 1.506(5) . ?
C5 C14 1.393(4) . ?
C5 C6 1.413(4) . ?
C5 C10 1.451(3) . ?
C6 C7 1.353(5) . ?
C7 C8 1.430(5) . ?
C8 C9 1.336(5) . ?
C9 C10 1.414(4) . ?
C10 C11 1.379(4) . ?
C11 C12 1.378(4) . ?
C12 C15 1.426(4) . ?
C12 C13 1.441(3) . ?
C13 C14 1.410(4) . ?
C13 C18 1.425(4) . ?
C14 C19 1.487(3) . ?
C15 C16 1.339(5) . ?
C16 C17 1.415(4) . ?
C17 C18 1.361(5) . ?
C20 C21 1.371(3) . ?
C20 C22 1.468(3) . ?
C21 C28 1.483(3) . ?
C22 C27 1.390(3) . ?
C22 C23 1.391(3) . ?
C23 C24 1.379(3) . ?
C24 C25 1.394(3) . ?
C25 C26 1.401(3) . ?
C25 C47 1.468(3) . ?
C26 C27 1.380(3) . ?
C28 C33 1.388(3) . ?
C28 C29 1.398(3) . ?
C29 C30 1.389(3) . ?
C30 C31 1.390(3) . ?
C31 C32 1.400(3) . ?
C31 C37 1.474(3) . ?
C32 C33 1.382(3) . ?
C35 C47 1.377(3) . ?
C35 C40 1.479(3) . ?
C36 C9_2 1.437(11) . ?
C36 C9_1 1.524(4) . ?
C37 C39 1.380(3) . ?
C38 C9_4 1.487(5) . ?
C38 C9_3 1.490(12) . ?
C39 C58 1.468(3) . ?
C40 C45 1.389(3) . ?
C40 C41 1.391(3) . ?
C41 C42 1.381(3) . ?
C42 C43 1.391(3) . ?
C43 C44 1.385(3) . ?
C43 C64 1.478(3) . ?
C44 C45 1.390(3) . ?
C58 C63 1.391(3) . ?
C58 C59 1.394(3) . ?
C59 C60 1.380(3) . ?
C60 C61 1.393(3) . ?
C61 C62 1.388(3) . ?
C61 C66 1.461(3) . ?
C62 C63 1.379(3) . ?
C64 C66 1.386(3) . ?
C65 C9_7 1.489(15) . ?
C65 C9_6 1.494(4) . ?
C1_1 C9A_1 1.385(5) . ?
C1_1 C2_1 1.403(6) . ?
C2_1 C3_1 1.392(7) . ?
C3_1 C4_1 1.370(7) . ?
C4_1 C4A_1 1.404(6) . ?
C4A_1 C10_1 1.385(6) . ?
C4A_1 C9A_1 1.459(5) . ?
C5_1 C6_1 1.381(7) . ?
C5_1 C10A_1 1.403(7) . ?
C6_1 C7_1 1.399(5) . ?
C7_1 C8_1 1.386(5) . ?
C8_1 C8A_1 1.410(6) . ?
C8A_1 C9_1 1.409(6) . ?
C8A_1 C10A_1 1.449(5) . ?
C9_1 C9A_1 1.404(5) . ?
C10_1 C10A_1 1.368(5) . ?
C1_2 C2_2 1.389(10) . ?
C1_2 C9A_2 1.432(10) . ?
C2_2 C3_2 1.405(10) . ?
C3_2 C4_2 1.397(12) . ?
C4_2 C4A_2 1.388(11) . ?
C4A_2 C10_2 1.408(11) . ?
C4A_2 C9A_2 1.426(10) . ?
C5_2 C6_2 1.406(12) . ?
C5_2 C10A_2 1.421(9) . ?
C6_2 C7_2 1.384(12) . ?
C7_2 C8_2 1.405(11) . ?
C8_2 C8A_2 1.397(11) . ?
C8A_2 C9_2 1.382(11) . ?
C8A_2 C10A_2 1.400(11) . ?
C9_2 C9A_2 1.371(11) . ?
C10_2 C10A_2 1.402(12) . ?
O1_5 C1_5 1.455(8) . ?
O1_5 C4_5 1.468(8) . ?
O2_5 C2_5 1.429(8) . ?
O2_5 C3_5 1.443(8) . ?
C1_5 C2_5 1.437(12) . ?
C3_5 C4_5 1.421(13) . ?
C1_4 C2_4 1.372(7) . ?
C1_4 C9A_4 1.400(7) . ?
C2_4 C3_4 1.421(7) . ?
C3_4 C4_4 1.355(7) . ?
C4_4 C4A_4 1.412(7) . ?
C4A_4 C10_4 1.401(7) . ?
C4A_4 C9A_4 1.441(6) . ?
C5_4 C6_4 1.358(8) . ?
C5_4 C10A_4 1.421(7) . ?
C6_4 C7_4 1.423(7) . ?
C7_4 C8_4 1.360(7) . ?
C8_4 C8A_4 1.428(7) . ?
C8A_4 C9_4 1.400(6) . ?
C8A_4 C10A_4 1.433(6) . ?
C9_4 C9A_4 1.408(6) . ?
C10_4 C10A_4 1.392(6) . ?
C1_3 C2_3 1.385(12) . ?
C1_3 C9A_3 1.407(11) . ?
C2_3 C3_3 1.398(12) . ?
C3_3 C4_3 1.389(12) . ?
C4_3 C4A_3 1.403(12) . ?
C4A_3 C10_3 1.395(11) . ?
C4A_3 C9A_3 1.413(11) . ?
C5_3 C6_3 1.387(12) . ?
C5_3 C10A_3 1.391(11) . ?
C6_3 C7_3 1.416(13) . ?
C7_3 C8_3 1.385(12) . ?
C8_3 C8A_3 1.396(12) . ?
C8A_3 C9_3 1.403(11) . ?
C8A_3 C10A_3 1.421(12) . ?
C9_3 C9A_3 1.392(11) . ?
C10_3 C10A_3 1.398(11) . ?
C1_6 C2_6 1.365(5) . ?
C1_6 C9A_6 1.420(6) . ?
C2_6 C3_6 1.437(5) . ?
C3_6 C4_6 1.349(6) . ?
C4_6 C4A_6 1.411(6) . ?
C4A_6 C10_6 1.386(6) . ?
C4A_6 C9A_6 1.442(5) . ?
C5_6 C6_6 1.347(7) . ?
C5_6 C10A_6 1.422(6) . ?
C6_6 C7_6 1.419(6) . ?
C7_6 C8_6 1.362(6) . ?
C8_6 C8A_6 1.416(6) . ?
C8A_6 C9_6 1.406(5) . ?
C8A_6 C10A_6 1.436(5) . ?
C9_6 C9A_6 1.393(5) . ?
C10_6 C10A_6 1.371(6) . ?
C1_7 C2_7 1.396(13) . ?
C1_7 C9A_7 1.397(13) . ?
C2_7 C3_7 1.405(13) . ?
C3_7 C4_7 1.388(13) . ?
C4_7 C4A_7 1.399(13) . ?
C4A_7 C10_7 1.391(12) . ?
C4A_7 C9A_7 1.409(12) . ?
C5_7 C10A_7 1.391(13) . ?
C5_7 C6_7 1.396(13) . ?
C6_7 C7_7 1.408(13) . ?
C7_7 C8_7 1.392(13) . ?
C8_7 C8A_7 1.399(13) . ?
C8A_7 C9_7 1.400(12) . ?
C8A_7 C10A_7 1.409(12) . ?
C9_7 C9A_7 1.396(12) . ?
C10_7 C10A_7 1.394(12) . ?
