#------------------------------------------------------------------------------
#$Date: 2022-07-06 11:26:52 +0300 (Wed, 06 Jul 2022) $
#$Revision: 276659 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/15/7061510.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_7061510
loop_
_publ_author_name
'Arruda da Mata, Álvaro Farias'
'Glanzmann, Nicolas'
'Fazza Stroppa, Pedro Henrique'
'Terra Martins, Felipe'
'das Chagas, Rafael Pavão'
'da Silva, Adilson David'
'Milani, Jorge Luiz Sônego'
_publ_section_title
;
 Single-component, metal-free, solvent-free HO-functionalized
 1,2,3-triazole-based ionic liquid catalysts for efficient CO2 conversion
;
_journal_issue                   25
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12237
_journal_page_last               12243
_journal_paper_doi               10.1039/D2NJ02052A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C14 H28 I N3 O'
_chemical_formula_weight         381.29
_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-2014
_audit_update_record
;
2021-12-17 deposited with the CCDC.	2022-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                104.219(4)
_cell_angle_beta                 99.501(4)
_cell_angle_gamma                92.327(4)
_cell_formula_units_Z            10
_cell_length_a                   11.2155(12)
_cell_length_b                   18.933(2)
_cell_length_c                   22.600(3)
_cell_measurement_reflns_used    309582
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.133
_cell_measurement_theta_min      0.945
_cell_volume                     4571.6(9)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_type            'Bruker PHOTON II CPA'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1110
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            309582
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.133
_diffrn_reflns_theta_min         0.945
_exptl_absorpt_coefficient_mu    1.750
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       plate
_exptl_crystal_F_000             1940
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     860
_refine_ls_number_reflns         16321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0574P)²+0.6825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1274
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9815
_reflns_number_total             16321
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj02052a2.cif
_cod_data_source_block           ART99
_cod_depositor_comments          'Adding full bibliography for 7061510.cif.'
_cod_original_cell_volume        4571.5(9)
_cod_database_code               7061510
_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.
;
_shelxl_version_number           2014-3
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
I3 I 0.82276(3) 0.37220(2) 0.57746(2) 0.05936(12) Uani 1 1 d . . . . .
I4 I 0.80163(3) 0.65444(2) 0.21708(2) 0.06014(12) Uani 1 1 d . . . . .
I2 I 0.45976(3) 0.39237(2) 0.37034(2) 0.06162(12) Uani 1 1 d . . . . .
I1 I 0.07698(3) 0.39821(2) 0.14841(2) 0.06423(13) Uani 1 1 d . . . . .
I5 I 0.42059(3) 0.68176(2) 0.02276(2) 0.06606(13) Uani 1 1 d . . . . .
N6 N 0.4239(4) 0.7001(2) 0.21915(18) 0.0525(11) Uani 1 1 d . . . . .
N4 N 0.2744(4) 0.6475(3) 0.23760(19) 0.0547(11) Uani 1 1 d . . . . .
N5 N 0.3066(4) 0.7030(3) 0.2165(2) 0.0635(12) Uani 1 1 d . . . . .
N13 N 0.4739(5) 0.3709(3) 0.16845(19) 0.0622(12) Uani 1 1 d . . . . .
N10 N 0.8425(4) 0.3492(2) 0.37411(18) 0.0543(11) Uani 1 1 d . . . . .
N11 N 0.9577(4) 0.3417(2) 0.37102(19) 0.0597(12) Uani 1 1 d . . . . .
N9 N 0.7984(4) 0.6759(2) 0.42025(18) 0.0525(11) Uani 1 1 d . . . . .
N7 N 0.6500(4) 0.6290(2) 0.44459(18) 0.0503(10) Uani 1 1 d . . . . .
N8 N 0.6813(4) 0.6805(2) 0.41868(19) 0.0570(11) Uani 1 1 d . . . . .
N3 N 0.0386(4) 0.7209(2) 0.01930(17) 0.0506(10) Uani 1 1 d . . . . .
N2 N -0.0792(4) 0.7220(2) 0.01415(19) 0.0594(11) Uani 1 1 d . . . . .
N1 N -0.1121(4) 0.6641(2) 0.03252(18) 0.0548(11) Uani 1 1 d . . . . .
O2 O 0.4763(4) 0.5214(3) 0.2870(2) 0.0958(14) Uani 1 1 d . . . . .
H2 H 0.4797 0.4925 0.3088 0.144 Uiso 1 1 calc R U . . .
C15 C 0.3594(5) 0.5441(3) 0.2785(3) 0.0651(15) Uani 1 1 d . . . . .
H15A H 0.3302 0.5562 0.3175 0.078 Uiso 1 1 calc R U . . .
H15B H 0.3042 0.5057 0.2492 0.078 Uiso 1 1 calc R U . . .
C16 C 0.3681(5) 0.6100(3) 0.2537(2) 0.0477(12) Uani 1 1 d . . . . .
C17 C 0.4646(5) 0.6450(3) 0.2418(2) 0.0536(13) Uani 1 1 d . . . . .
H17 H 0.5446 0.6330 0.2481 0.064 Uiso 1 1 calc R U . . .
C18 C 0.4944(5) 0.7558(3) 0.2005(2) 0.0621(14) Uani 1 1 d . . . . .
H18A H 0.4397 0.7799 0.1755 0.074 Uiso 1 1 calc R U . . .
H18B H 0.5507 0.7321 0.1753 0.074 Uiso 1 1 calc R U . . .
C19 C 0.5642(4) 0.8121(3) 0.2559(2) 0.0563(13) Uani 1 1 d . . . . .
H19A H 0.6139 0.7877 0.2827 0.068 Uiso 1 1 calc R U . . .
H19B H 0.5075 0.8387 0.2792 0.068 Uiso 1 1 calc R U . . .
C20 C 0.6449(5) 0.8659(3) 0.2368(2) 0.0602(14) Uani 1 1 d . . . . .
H20A H 0.6984 0.8389 0.2116 0.072 Uiso 1 1 calc R U . . .
H20B H 0.5944 0.8917 0.2114 0.072 Uiso 1 1 calc R U . . .
C21 C 0.7212(5) 0.9215(3) 0.2915(2) 0.0645(15) Uani 1 1 d . . . . .
H21A H 0.6675 0.9488 0.3164 0.077 Uiso 1 1 calc R U . . .
H21B H 0.7708 0.8956 0.3172 0.077 Uiso 1 1 calc R U . . .
C22 C 0.8027(5) 0.9745(3) 0.2732(2) 0.0636(14) Uani 1 1 d . . . . .
H22A H 0.7528 1.0013 0.2485 0.076 Uiso 1 1 calc R U . . .
H22B H 0.8545 0.9470 0.2472 0.076 Uiso 1 1 calc R U . . .
C23 C 0.8821(5) 1.0290(3) 0.3273(2) 0.0647(15) Uani 1 1 d . . . . .
H23A H 0.8300 1.0586 0.3517 0.078 Uiso 1 1 calc R U . . .
H23B H 0.9278 1.0021 0.3535 0.078 Uiso 1 1 calc R U . . .
C24 C 0.9699(5) 1.0793(3) 0.3099(2) 0.0646(15) Uani 1 1 d . . . . .
H24A H 1.0214 1.0498 0.2851 0.078 Uiso 1 1 calc R U . . .
H24B H 0.9242 1.1066 0.2842 0.078 Uiso 1 1 calc R U . . .
C25 C 1.0492(5) 1.1325(3) 0.3639(2) 0.0657(15) Uani 1 1 d . . . . .
H25A H 0.9977 1.1638 0.3874 0.079 Uiso 1 1 calc R U . . .
H25B H 1.0914 1.1052 0.3909 0.079 Uiso 1 1 calc R U . . .
C26 C 1.1414(5) 1.1801(3) 0.3472(3) 0.0767(17) Uani 1 1 d . . . . .
H26A H 1.1000 1.2089 0.3214 0.092 Uiso 1 1 calc R U . . .
H26B H 1.1928 1.1494 0.3232 0.092 Uiso 1 1 calc R U . . .
C27 C 1.2202(5) 1.2312(3) 0.4040(3) 0.0882(19) Uani 1 1 d . . . . .
H27A H 1.2777 1.2605 0.3910 0.132 Uiso 1 1 calc R U . . .
H27B H 1.1700 1.2625 0.4275 0.132 Uiso 1 1 calc R U . . .
H27C H 1.2628 1.2030 0.4293 0.132 Uiso 1 1 calc R U . . .
C28 C 0.1459(4) 0.6333(3) 0.2425(3) 0.0832(19) Uani 1 1 d . . . . .
H28A H 0.1376 0.5913 0.2586 0.125 Uiso 1 1 calc R U . . .
H28B H 0.1210 0.6751 0.2700 0.125 Uiso 1 1 calc R U . . .
H28C H 0.0959 0.6244 0.2022 0.125 Uiso 1 1 calc R U . . .
C69 C -0.3225(6) -0.1497(3) 0.0356(3) 0.103(2) Uani 1 1 d . . . . .
H69A H -0.3747 -0.1775 0.0528 0.155 Uiso 1 1 calc R U . . .
H69B H -0.3701 -0.1205 0.0132 0.155 Uiso 1 1 calc R U . . .
H69C H -0.2809 -0.1824 0.0080 0.155 Uiso 1 1 calc R U . . .
C68 C -0.2321(6) -0.1012(3) 0.0867(3) 0.0892(19) Uani 1 1 d . . . . .
H68A H -0.2758 -0.0697 0.1148 0.107 Uiso 1 1 calc R U . . .
H68B H -0.1867 -0.1314 0.1097 0.107 Uiso 1 1 calc R U . . .
C67 C -0.1447(5) -0.0546(3) 0.0673(3) 0.0713(16) Uani 1 1 d . . . . .
H67A H -0.1903 -0.0274 0.0414 0.086 Uiso 1 1 calc R U . . .
H67B H -0.0967 -0.0862 0.0419 0.086 Uiso 1 1 calc R U . . .
C66 C -0.0598(5) -0.0013(3) 0.1182(2) 0.0745(16) Uani 1 1 d . . . . .
H66A H -0.1073 0.0296 0.1447 0.089 Uiso 1 1 calc R U . . .
H66B H -0.0114 -0.0283 0.1433 0.089 Uiso 1 1 calc R U . . .
C65 C 0.0235(5) 0.0464(3) 0.0967(2) 0.0710(16) Uani 1 1 d . . . . .
H65A H -0.0250 0.0720 0.0704 0.085 Uiso 1 1 calc R U . . .
H65B H 0.0728 0.0155 0.0715 0.085 Uiso 1 1 calc R U . . .
C64 C 0.1065(5) 0.1021(3) 0.1475(2) 0.0765(17) Uani 1 1 d . . . . .
H64A H 0.1582 0.0767 0.1728 0.092 Uiso 1 1 calc R U . . .
H64B H 0.0577 0.1319 0.1740 0.092 Uiso 1 1 calc R U . . .
C63 C 0.1855(5) 0.1516(3) 0.1239(3) 0.0757(17) Uani 1 1 d . . . . .
H63A H 0.2353 0.1215 0.0984 0.091 Uiso 1 1 calc R U . . .
H63B H 0.1332 0.1752 0.0973 0.091 Uiso 1 1 calc R U . . .
C62 C 0.2672(5) 0.2098(3) 0.1724(3) 0.0798(17) Uani 1 1 d . . . . .
H62A H 0.3222 0.1867 0.1981 0.096 Uiso 1 1 calc R U . . .
H62B H 0.2183 0.2395 0.1987 0.096 Uiso 1 1 calc R U . . .
C61 C 0.3403(5) 0.2587(3) 0.1460(2) 0.0654(15) Uani 1 1 d . . . . .
H61A H 0.3956 0.2300 0.1232 0.078 Uiso 1 1 calc R U . . .
H61B H 0.2861 0.2783 0.1171 0.078 Uiso 1 1 calc R U . . .
C60 C 0.4107(6) 0.3200(3) 0.1947(3) 0.0790(17) Uani 1 1 d . . . . .
H60A H 0.3563 0.3462 0.2197 0.095 Uiso 1 1 calc R U . . .
H60B H 0.4697 0.3005 0.2216 0.095 Uiso 1 1 calc R U . . .
C59 C 0.4245(5) 0.4207(3) 0.1405(2) 0.0623(15) Uani 1 1 d . . . . .
H59 H 0.3431 0.4296 0.1338 0.075 Uiso 1 1 calc R U . . .
C58 C 0.5180(5) 0.4554(3) 0.1241(2) 0.0588(14) Uani 1 1 d . . . . .
C57 C 0.5187(5) 0.5148(3) 0.0923(3) 0.0702(15) Uani 1 1 d . . . . .
H57A H 0.5677 0.5578 0.1190 0.084 Uiso 1 1 calc R U . . .
H57B H 0.5514 0.4994 0.0545 0.084 Uiso 1 1 calc R U . . .
O5 O 0.3984(4) 0.5297(3) 0.0790(3) 0.139(2) Uani 1 1 d . . . . .
H5 H 0.3940 0.5626 0.0611 0.208 Uiso 1 1 calc R U . . .
N14 N 0.5911(5) 0.3708(3) 0.1702(2) 0.0682(13) Uani 1 1 d . . . . .
N15 N 0.6167(4) 0.4219(3) 0.1435(2) 0.0603(12) Uani 1 1 d . . . . .
C70 C 0.7421(4) 0.4355(3) 0.1354(3) 0.0851(19) Uani 1 1 d . . . . .
H70A H 0.7466 0.4744 0.1152 0.128 Uiso 1 1 calc R U . . .
H70B H 0.7945 0.4491 0.1752 0.128 Uiso 1 1 calc R U . . .
H70C H 0.7673 0.3919 0.1104 0.128 Uiso 1 1 calc R U . . .
O4 O 0.7862(4) 0.5201(2) 0.2964(2) 0.0973(14) Uani 1 1 d . . . . .
H4 H 0.7878 0.5569 0.2834 0.146 Uiso 1 1 calc R U . . .
C43 C 0.9024(5) 0.4944(3) 0.3021(2) 0.0626(14) Uani 1 1 d . . . . .
H43A H 0.9621 0.5327 0.3282 0.075 Uiso 1 1 calc R U . . .
H43B H 0.9254 0.4784 0.2617 0.075 Uiso 1 1 calc R U . . .
C44 C 0.8943(5) 0.4322(3) 0.3308(2) 0.0505(13) Uani 1 1 d . . . . .
C45 C 0.8003(5) 0.4034(3) 0.3504(2) 0.0565(14) Uani 1 1 d . . . . .
H45 H 0.7220 0.4184 0.3479 0.068 Uiso 1 1 calc R U . . .
C46 C 0.7749(5) 0.2994(3) 0.4000(2) 0.0609(14) Uani 1 1 d . . . . .
H46A H 0.7203 0.3267 0.4243 0.073 Uiso 1 1 calc R U . . .
H46B H 0.8313 0.2790 0.4274 0.073 Uiso 1 1 calc R U . . .
C47 C 0.7027(5) 0.2381(3) 0.3494(2) 0.0605(14) Uani 1 1 d . . . . .
H47A H 0.6507 0.2588 0.3204 0.073 Uiso 1 1 calc R U . . .
H47B H 0.7582 0.2092 0.3268 0.073 Uiso 1 1 calc R U . . .
C48 C 0.6260(5) 0.1889(3) 0.3737(2) 0.0623(14) Uani 1 1 d . . . . .
H48A H 0.5744 0.2182 0.3987 0.075 Uiso 1 1 calc R U . . .
H48B H 0.6783 0.1655 0.4004 0.075 Uiso 1 1 calc R U . . .
C49 C 0.5472(5) 0.1306(3) 0.3223(2) 0.0683(15) Uani 1 1 d . . . . .
H49A H 0.4952 0.1546 0.2960 0.082 Uiso 1 1 calc R U . . .
H49B H 0.5996 0.1024 0.2971 0.082 Uiso 1 1 calc R U . . .
C50 C 0.4690(5) 0.0787(3) 0.3429(2) 0.0643(15) Uani 1 1 d . . . . .
H50A H 0.4184 0.1066 0.3694 0.077 Uiso 1 1 calc R U . . .
H50B H 0.5206 0.0525 0.3675 0.077 Uiso 1 1 calc R U . . .
C51 C 0.3890(5) 0.0240(3) 0.2901(2) 0.0661(15) Uani 1 1 d . . . . .
H51A H 0.3417 0.0507 0.2642 0.079 Uiso 1 1 calc R U . . .
H51B H 0.4406 -0.0051 0.2650 0.079 Uiso 1 1 calc R U . . .
C52 C 0.3033(5) -0.0269(3) 0.3076(2) 0.0695(16) Uani 1 1 d . . . . .
H52A H 0.2528 0.0021 0.3334 0.083 Uiso 1 1 calc R U . . .
H52B H 0.3504 -0.0547 0.3324 0.083 Uiso 1 1 calc R U . . .
C53 C 0.2220(5) -0.0797(3) 0.2537(3) 0.0700(16) Uani 1 1 d . . . . .
H53A H 0.1788 -0.0517 0.2278 0.084 Uiso 1 1 calc R U . . .
H53B H 0.2731 -0.1100 0.2291 0.084 Uiso 1 1 calc R U . . .
C54 C 0.1318(6) -0.1285(3) 0.2688(3) 0.0855(19) Uani 1 1 d . . . . .
H54A H 0.0832 -0.0987 0.2953 0.103 Uiso 1 1 calc R U . . .
H54B H 0.1746 -0.1593 0.2922 0.103 Uiso 1 1 calc R U . . .
C55 C 0.0485(5) -0.1766(3) 0.2136(3) 0.100(2) Uani 1 1 d . . . . .
H55A H -0.0069 -0.2064 0.2273 0.150 Uiso 1 1 calc R U . . .
H55B H 0.0037 -0.1468 0.1906 0.150 Uiso 1 1 calc R U . . .
H55C H 0.0953 -0.2074 0.1875 0.150 Uiso 1 1 calc R U . . .
N12 N 0.9874(4) 0.3928(2) 0.34454(19) 0.0537(11) Uani 1 1 d . . . . .
C56 C 1.1122(4) 0.4016(3) 0.3329(3) 0.0761(17) Uani 1 1 d . . . . .
H56A H 1.1189 0.4409 0.3135 0.114 Uiso 1 1 calc R U . . .
H56B H 1.1683 0.4123 0.3716 0.114 Uiso 1 1 calc R U . . .
H56C H 1.1305 0.3571 0.3061 0.114 Uiso 1 1 calc R U . . .
O3 O 0.8533(4) 0.5089(3) 0.5024(3) 0.1040(15) Uani 1 1 d . . . . .
H3 H 0.8544 0.4774 0.5218 0.156 Uiso 1 1 calc R U . . .
C29 C 0.7356(4) 0.5310(3) 0.4922(2) 0.0621(14) Uani 1 1 d . . . . .
H29A H 0.7070 0.5473 0.5311 0.075 Uiso 1 1 calc R U . . .
H29B H 0.6801 0.4909 0.4654 0.075 Uiso 1 1 calc R U . . .
C30 C 0.7438(5) 0.5920(3) 0.4620(2) 0.0470(12) Uani 1 1 d . . . . .
C31 C 0.8401(5) 0.6231(3) 0.4461(2) 0.0527(13) Uani 1 1 d . . . . .
H31 H 0.9196 0.6103 0.4519 0.063 Uiso 1 1 calc R U . . .
C32 C 0.8683(5) 0.7277(3) 0.3971(2) 0.0589(14) Uani 1 1 d . . . . .
H32A H 0.8135 0.7491 0.3698 0.071 Uiso 1 1 calc R U . . .
H32B H 0.9249 0.7018 0.3734 0.071 Uiso 1 1 calc R U . . .
C33 C 0.9368(4) 0.7872(3) 0.4502(2) 0.0582(14) Uani 1 1 d . . . . .
H33A H 0.9875 0.7653 0.4787 0.070 Uiso 1 1 calc R U . . .
H33B H 0.8794 0.8146 0.4725 0.070 Uiso 1 1 calc R U . . .
C34 C 1.0157(5) 0.8394(3) 0.4285(2) 0.0634(14) Uani 1 1 d . . . . .
H34A H 1.0695 0.8115 0.4040 0.076 Uiso 1 1 calc R U . . .
H34B H 0.9643 0.8634 0.4020 0.076 Uiso 1 1 calc R U . . .
C35 C 1.0910(5) 0.8968(3) 0.4817(2) 0.0692(15) Uani 1 1 d . . . . .
H35A H 1.0365 0.9241 0.5061 0.083 Uiso 1 1 calc R U . . .
H35B H 1.1414 0.8723 0.5081 0.083 Uiso 1 1 calc R U . . .
C36 C 1.1712(5) 0.9501(3) 0.4634(2) 0.0628(14) Uani 1 1 d . . . . .
H36A H 1.1207 0.9768 0.4389 0.075 Uiso 1 1 calc R U . . .
H36B H 1.2231 0.9230 0.4373 0.075 Uiso 1 1 calc R U . . .
C37 C 1.2497(5) 1.0042(3) 0.5174(2) 0.0687(15) Uani 1 1 d . . . . .
H37A H 1.2961 0.9772 0.5432 0.082 Uiso 1 1 calc R U . . .
H37B H 1.1971 1.0329 0.5421 0.082 Uiso 1 1 calc R U . . .
C38 C 1.3369(5) 1.0561(3) 0.5009(2) 0.0659(15) Uani 1 1 d . . . . .
H38A H 1.3888 1.0276 0.4755 0.079 Uiso 1 1 calc R U . . .
H38B H 1.2908 1.0842 0.4760 0.079 Uiso 1 1 calc R U . . .
C39 C 1.4156(5) 1.1082(3) 0.5561(2) 0.0693(16) Uani 1 1 d . . . . .
H39A H 1.3634 1.1386 0.5799 0.083 Uiso 1 1 calc R U . . .
H39B H 1.4571 1.0799 0.5824 0.083 Uiso 1 1 calc R U . . .
C40 C 1.5080(5) 1.1569(3) 0.5416(3) 0.0770(17) Uani 1 1 d . . . . .
H40A H 1.4669 1.1872 0.5171 0.092 Uiso 1 1 calc R U . . .
H40B H 1.5587 1.1269 0.5165 0.092 Uiso 1 1 calc R U . . .
C41 C 1.5883(5) 1.2059(3) 0.5986(3) 0.0894(19) Uani 1 1 d . . . . .
H41A H 1.6456 1.2357 0.5860 0.134 Uiso 1 1 calc R U . . .
H41B H 1.5392 1.2367 0.6232 0.134 Uiso 1 1 calc R U . . .
H41C H 1.6310 1.1763 0.6226 0.134 Uiso 1 1 calc R U . . .
C42 C 0.5226(4) 0.6182(3) 0.4521(3) 0.0703(16) Uani 1 1 d . . . . .
H42A H 0.5143 0.5790 0.4716 0.105 Uiso 1 1 calc R U . . .
H42B H 0.4999 0.6624 0.4775 0.105 Uiso 1 1 calc R U . . .
H42C H 0.4707 0.6064 0.4121 0.105 Uiso 1 1 calc R U . . .
O1 O 0.0913(4) 0.5381(3) 0.0807(3) 0.1238(18) Uani 1 1 d . . . . .
H1 H 0.0927 0.5038 0.0969 0.186 Uiso 1 1 calc R U . . .
C1 C -0.0290(5) 0.5599(3) 0.0715(3) 0.0780(17) Uani 1 1 d . . . . .
H1A H -0.0601 0.5703 0.1101 0.094 Uiso 1 1 calc R U . . .
H1B H -0.0828 0.5219 0.0410 0.094 Uiso 1 1 calc R U . . .
C2 C -0.0186(5) 0.6272(3) 0.0490(2) 0.0548(13) Uani 1 1 d . . . . .
C3 C 0.0795(5) 0.6648(3) 0.0399(2) 0.0562(13) Uani 1 1 d . . . . .
H3A H 0.1597 0.6534 0.0467 0.067 Uiso 1 1 calc R U . . .
C4 C 0.1103(5) 0.7770(3) 0.0023(2) 0.0614(14) Uani 1 1 d . . . . .
H4A H 0.0562 0.8029 -0.0214 0.074 Uiso 1 1 calc R U . . .
H4B H 0.1652 0.7535 -0.0239 0.074 Uiso 1 1 calc R U . . .
C5 C 0.1827(4) 0.8311(3) 0.0584(2) 0.0577(14) Uani 1 1 d . . . . .
H5A H 0.2316 0.8049 0.0840 0.069 Uiso 1 1 calc R U . . .
H5B H 0.1275 0.8577 0.0827 0.069 Uiso 1 1 calc R U . . .
C6 C 0.2651(5) 0.8851(3) 0.0404(2) 0.0588(14) Uani 1 1 d . . . . .
H6A H 0.3170 0.8580 0.0143 0.071 Uiso 1 1 calc R U . . .
H6B H 0.2154 0.9124 0.0162 0.071 Uiso 1 1 calc R U . . .
C7 C 0.3435(5) 0.9382(3) 0.0950(2) 0.0637(15) Uani 1 1 d . . . . .
H7A H 0.2915 0.9653 0.1212 0.076 Uiso 1 1 calc R U . . .
H7B H 0.3931 0.9108 0.1193 0.076 Uiso 1 1 calc R U . . .
C8 C 0.4250(5) 0.9915(3) 0.0772(2) 0.0612(14) Uani 1 1 d . . . . .
H8A H 0.3749 1.0190 0.0533 0.073 Uiso 1 1 calc R U . . .
H8B H 0.4757 0.9641 0.0505 0.073 Uiso 1 1 calc R U . . .
C9 C 0.5059(5) 1.0449(3) 0.1307(2) 0.0634(14) Uani 1 1 d . . . . .
H9A H 0.5537 1.0176 0.1557 0.076 Uiso 1 1 calc R U . . .
H9B H 0.4553 1.0739 0.1565 0.076 Uiso 1 1 calc R U . . .
C10 C 0.5911(5) 1.0961(3) 0.1125(2) 0.0604(14) Uani 1 1 d . . . . .
H10A H 0.5432 1.1238 0.0878 0.072 Uiso 1 1 calc R U . . .
H10B H 0.6411 1.0671 0.0863 0.072 Uiso 1 1 calc R U . . .
C11 C 0.6734(5) 1.1493(3) 0.1658(2) 0.0616(14) Uani 1 1 d . . . . .
H11A H 0.6235 1.1795 0.1913 0.074 Uiso 1 1 calc R U . . .
H11B H 0.7196 1.1218 0.1912 0.074 Uiso 1 1 calc R U . . .
C12 C 0.7606(5) 1.1985(3) 0.1469(2) 0.0715(16) Uani 1 1 d . . . . .
H12A H 0.7149 1.2264 0.1216 0.086 Uiso 1 1 calc R U . . .
H12B H 0.8111 1.1687 0.1217 0.086 Uiso 1 1 calc R U . . .
C13 C 0.8414(5) 1.2511(3) 0.2020(3) 0.0900(19) Uani 1 1 d . . . . .
H13A H 0.8949 1.2811 0.1874 0.135 Uiso 1 1 calc R U . . .
H13B H 0.7919 1.2816 0.2267 0.135 Uiso 1 1 calc R U . . .
H13C H 0.8882 1.2239 0.2268 0.135 Uiso 1 1 calc R U . . .
C14 C -0.2427(5) 0.6465(4) 0.0312(3) 0.093(2) Uani 1 1 d . . . . .
H14A H -0.2527 0.6035 0.0457 0.140 Uiso 1 1 calc R U . . .
H14B H -0.2736 0.6868 0.0575 0.140 Uiso 1 1 calc R U . . .
H14C H -0.2863 0.6381 -0.0106 0.140 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
I I -0.4742 1.8119 '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
N5 N6 C17 111.9(4) . . ?
N5 N6 C18 120.0(5) . . ?
C17 N6 C18 128.1(5) . . ?
N5 N4 C16 113.0(4) . . ?
N5 N4 C28 119.8(5) . . ?
C16 N4 C28 127.2(5) . . ?
N6 N5 N4 103.8(4) . . ?
N14 N13 C59 112.5(5) . . ?
N14 N13 C60 120.4(6) . . ?
C59 N13 C60 127.1(5) . . ?
N11 N10 C45 112.3(4) . . ?
N11 N10 C46 120.0(5) . . ?
C45 N10 C46 127.6(5) . . ?
N12 N11 N10 103.8(4) . . ?
N8 N9 C31 112.3(4) . . ?
N8 N9 C32 119.8(5) . . ?
C31 N9 C32 127.8(5) . . ?
N8 N7 C30 113.0(4) . . ?
N8 N7 C42 119.4(4) . . ?
C30 N7 C42 127.5(5) . . ?
N9 N8 N7 103.6(4) . . ?
N2 N3 C3 112.3(4) . . ?
N2 N3 C4 120.5(4) . . ?
C3 N3 C4 127.2(5) . . ?
N3 N2 N1 103.6(4) . . ?
N2 N1 C2 113.0(4) . . ?
N2 N1 C14 118.8(5) . . ?
C2 N1 C14 128.2(5) . . ?
C15 O2 H2 109.5 . . ?
O2 C15 C16 106.2(4) . . ?
O2 C15 H15A 110.5 . . ?
C16 C15 H15A 110.5 . . ?
O2 C15 H15B 110.5 . . ?
C16 C15 H15B 110.5 . . ?
H15A C15 H15B 108.7 . . ?
N4 C16 C17 104.4(5) . . ?
N4 C16 C15 125.2(5) . . ?
C17 C16 C15 130.4(5) . . ?
N6 C17 C16 106.9(5) . . ?
N6 C17 H17 126.5 . . ?
C16 C17 H17 126.5 . . ?
N6 C18 C19 111.8(4) . . ?
N6 C18 H18A 109.2 . . ?
C19 C18 H18A 109.2 . . ?
N6 C18 H18B 109.2 . . ?
C19 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 C20 111.8(4) . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
C20 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
C21 C20 C19 113.3(4) . . ?
C21 C20 H20A 108.9 . . ?
C19 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
C19 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C22 C21 C20 113.8(4) . . ?
C22 C21 H21A 108.8 . . ?
C20 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C20 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C21 C22 C23 114.5(4) . . ?
C21 C22 H22A 108.6 . . ?
C23 C22 H22A 108.6 . . ?
C21 C22 H22B 108.6 . . ?
C23 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
C24 C23 C22 115.2(4) . . ?
C24 C23 H23A 108.5 . . ?
C22 C23 H23A 108.5 . . ?
C24 C23 H23B 108.5 . . ?
C22 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
C25 C24 C23 114.9(4) . . ?
C25 C24 H24A 108.5 . . ?
C23 C24 H24A 108.5 . . ?
C25 C24 H24B 108.5 . . ?
C23 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
C26 C25 C24 115.3(4) . . ?
C26 C25 H25A 108.5 . . ?
C24 C25 H25A 108.5 . . ?
C26 C25 H25B 108.5 . . ?
C24 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
C25 C26 C27 112.5(5) . . ?
C25 C26 H26A 109.1 . . ?
C27 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
C27 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C68 C69 115.9(5) . . ?
C67 C68 H68A 108.3 . . ?
C69 C68 H68A 108.3 . . ?
C67 C68 H68B 108.3 . . ?
C69 C68 H68B 108.3 . . ?
H68A C68 H68B 107.4 . . ?
C68 C67 C66 116.5(5) . . ?
C68 C67 H67A 108.2 . . ?
C66 C67 H67A 108.2 . . ?
C68 C67 H67B 108.2 . . ?
C66 C67 H67B 108.2 . . ?
H67A C67 H67B 107.3 . . ?
C65 C66 C67 114.7(5) . . ?
C65 C66 H66A 108.6 . . ?
C67 C66 H66A 108.6 . . ?
C65 C66 H66B 108.6 . . ?
C67 C66 H66B 108.6 . . ?
H66A C66 H66B 107.6 . . ?
C66 C65 C64 115.3(5) . . ?
C66 C65 H65A 108.4 . . ?
C64 C65 H65A 108.5 . . ?
C66 C65 H65B 108.4 . . ?
C64 C65 H65B 108.5 . . ?
H65A C65 H65B 107.5 . . ?
C65 C64 C63 113.7(5) . . ?
C65 C64 H64A 108.8 . . ?
C63 C64 H64A 108.8 . . ?
C65 C64 H64B 108.8 . . ?
C63 C64 H64B 108.8 . . ?
H64A C64 H64B 107.7 . . ?
C62 C63 C64 116.2(5) . . ?
C62 C63 H63A 108.2 . . ?
C64 C63 H63A 108.2 . . ?
C62 C63 H63B 108.2 . . ?
C64 C63 H63B 108.2 . . ?
H63A C63 H63B 107.4 . . ?
C63 C62 C61 113.6(5) . . ?
C63 C62 H62A 108.8 . . ?
C61 C62 H62A 108.8 . . ?
C63 C62 H62B 108.8 . . ?
C61 C62 H62B 108.8 . . ?
H62A C62 H62B 107.7 . . ?
C60 C61 C62 112.4(5) . . ?
C60 C61 H61A 109.1 . . ?
C62 C61 H61A 109.1 . . ?
C60 C61 H61B 109.1 . . ?
C62 C61 H61B 109.1 . . ?
H61A C61 H61B 107.9 . . ?
N13 C60 C61 112.2(5) . . ?
N13 C60 H60A 109.2 . . ?
C61 C60 H60A 109.2 . . ?
N13 C60 H60B 109.2 . . ?
C61 C60 H60B 109.2 . . ?
H60A C60 H60B 107.9 . . ?
N13 C59 C58 106.1(5) . . ?
N13 C59 H59 126.9 . . ?
C58 C59 H59 126.9 . . ?
N15 C58 C59 103.8(5) . . ?
N15 C58 C57 125.7(5) . . ?
C59 C58 C57 130.6(5) . . ?
O5 C57 C58 105.8(4) . . ?
O5 C57 H57A 110.6 . . ?
C58 C57 H57A 110.6 . . ?
O5 C57 H57B 110.6 . . ?
C58 C57 H57B 110.6 . . ?
H57A C57 H57B 108.7 . . ?
C57 O5 H5 109.5 . . ?
N15 N14 N13 104.2(5) . . ?
N14 N15 C58 113.4(5) . . ?
N14 N15 C70 119.2(5) . . ?
C58 N15 C70 127.4(6) . . ?
N15 C70 H70A 109.5 . . ?
N15 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
N15 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C43 O4 H4 109.5 . . ?
O4 C43 C44 106.1(4) . . ?
O4 C43 H43A 110.5 . . ?
C44 C43 H43A 110.5 . . ?
O4 C43 H43B 110.5 . . ?
C44 C43 H43B 110.5 . . ?
H43A C43 H43B 108.7 . . ?
N12 C44 C45 104.8(5) . . ?
N12 C44 C43 124.6(5) . . ?
C45 C44 C43 130.6(5) . . ?
N10 C45 C44 106.2(5) . . ?
N10 C45 H45 126.9 . . ?
C44 C45 H45 126.9 . . ?
N10 C46 C47 111.4(4) . . ?
N10 C46 H46A 109.3 . . ?
C47 C46 H46A 109.3 . . ?
N10 C46 H46B 109.3 . . ?
C47 C46 H46B 109.3 . . ?
H46A C46 H46B 108.0 . . ?
C48 C47 C46 113.0(4) . . ?
C48 C47 H47A 109.0 . . ?
C46 C47 H47A 109.0 . . ?
C48 C47 H47B 109.0 . . ?
C46 C47 H47B 109.0 . . ?
H47A C47 H47B 107.8 . . ?
C47 C48 C49 112.7(4) . . ?
C47 C48 H48A 109.1 . . ?
C49 C48 H48A 109.1 . . ?
C47 C48 H48B 109.1 . . ?
C49 C48 H48B 109.1 . . ?
H48A C48 H48B 107.8 . . ?
C50 C49 C48 115.9(4) . . ?
C50 C49 H49A 108.3 . . ?
C48 C49 H49A 108.3 . . ?
C50 C49 H49B 108.3 . . ?
C48 C49 H49B 108.3 . . ?
H49A C49 H49B 107.4 . . ?
C49 C50 C51 113.6(4) . . ?
C49 C50 H50A 108.8 . . ?
C51 C50 H50A 108.8 . . ?
C49 C50 H50B 108.8 . . ?
C51 C50 H50B 108.8 . . ?
H50A C50 H50B 107.7 . . ?
C52 C51 C50 116.3(4) . . ?
C52 C51 H51A 108.2 . . ?
C50 C51 H51A 108.2 . . ?
C52 C51 H51B 108.2 . . ?
C50 C51 H51B 108.2 . . ?
H51A C51 H51B 107.4 . . ?
C51 C52 C53 115.2(4) . . ?
C51 C52 H52A 108.5 . . ?
C53 C52 H52A 108.5 . . ?
C51 C52 H52B 108.5 . . ?
C53 C52 H52B 108.5 . . ?
H52A C52 H52B 107.5 . . ?
C54 C53 C52 117.0(5) . . ?
C54 C53 H53A 108.0 . . ?
C52 C53 H53A 108.0 . . ?
C54 C53 H53B 108.0 . . ?
C52 C53 H53B 108.0 . . ?
H53A C53 H53B 107.3 . . ?
C53 C54 C55 114.8(5) . . ?
C53 C54 H54A 108.6 . . ?
C55 C54 H54A 108.6 . . ?
C53 C54 H54B 108.6 . . ?
C55 C54 H54B 108.6 . . ?
H54A C54 H54B 107.6 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N11 N12 C44 112.9(4) . . ?
N11 N12 C56 119.8(5) . . ?
C44 N12 C56 127.3(5) . . ?
N12 C56 H56A 109.5 . . ?
N12 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N12 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C29 O3 H3 109.5 . . ?
O3 C29 C30 106.0(4) . . ?
O3 C29 H29A 110.5 . . ?
C30 C29 H29A 110.5 . . ?
O3 C29 H29B 110.5 . . ?
C30 C29 H29B 110.5 . . ?
H29A C29 H29B 108.7 . . ?
N7 C30 C31 104.7(5) . . ?
N7 C30 C29 125.0(5) . . ?
C31 C30 C29 130.4(5) . . ?
N9 C31 C30 106.4(4) . . ?
N9 C31 H31 126.8 . . ?
C30 C31 H31 126.8 . . ?
N9 C32 C33 110.6(4) . . ?
N9 C32 H32A 109.5 . . ?
C33 C32 H32A 109.5 . . ?
N9 C32 H32B 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C32 C33 C34 112.3(4) . . ?
C32 C33 H33A 109.1 . . ?
C34 C33 H33A 109.1 . . ?
C32 C33 H33B 109.1 . . ?
C34 C33 H33B 109.1 . . ?
H33A C33 H33B 107.9 . . ?
C35 C34 C33 112.9(4) . . ?
C35 C34 H34A 109.0 . . ?
C33 C34 H34A 109.0 . . ?
C35 C34 H34B 109.0 . . ?
C33 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
C36 C35 C34 115.6(4) . . ?
C36 C35 H35A 108.4 . . ?
C34 C35 H35A 108.4 . . ?
C36 C35 H35B 108.4 . . ?
C34 C35 H35B 108.4 . . ?
H35A C35 H35B 107.5 . . ?
C35 C36 C37 114.3(4) . . ?
C35 C36 H36A 108.7 . . ?
C37 C36 H36A 108.7 . . ?
C35 C36 H36B 108.7 . . ?
C37 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
C36 C37 C38 115.9(4) . . ?
C36 C37 H37A 108.3 . . ?
C38 C37 H37A 108.3 . . ?
C36 C37 H37B 108.3 . . ?
C38 C37 H37B 108.3 . . ?
H37A C37 H37B 107.4 . . ?
C39 C38 C37 114.3(4) . . ?
C39 C38 H38A 108.7 . . ?
C37 C38 H38A 108.7 . . ?
C39 C38 H38B 108.7 . . ?
C37 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
C40 C39 C38 115.7(5) . . ?
C40 C39 H39A 108.4 . . ?
C38 C39 H39A 108.4 . . ?
C40 C39 H39B 108.4 . . ?
C38 C39 H39B 108.4 . . ?
H39A C39 H39B 107.4 . . ?
C39 C40 C41 113.7(5) . . ?
C39 C40 H40A 108.8 . . ?
C41 C40 H40A 108.8 . . ?
C39 C40 H40B 108.8 . . ?
C41 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
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 . . ?
N7 C42 H42A 109.5 . . ?
N7 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N7 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C1 O1 H1 109.5 . . ?
O1 C1 C2 105.0(4) . . ?
O1 C1 H1A 110.8 . . ?
C2 C1 H1A 110.8 . . ?
O1 C1 H1B 110.8 . . ?
C2 C1 H1B 110.8 . . ?
H1A C1 H1B 108.8 . . ?
N1 C2 C3 104.3(5) . . ?
N1 C2 C1 124.5(5) . . ?
C3 C2 C1 131.1(5) . . ?
N3 C3 C2 106.7(5) . . ?
N3 C3 H3A 126.7 . . ?
C2 C3 H3A 126.7 . . ?
N3 C4 C5 112.2(4) . . ?
N3 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
N3 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C4 C5 C6 112.0(4) . . ?
C4 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C7 C6 C5 113.9(4) . . ?
C7 C6 H6A 108.8 . . ?
C5 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C8 C7 C6 113.9(4) . . ?
C8 C7 H7A 108.8 . . ?
C6 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 C9 115.3(4) . . ?
C7 C8 H8A 108.4 . . ?
C9 C8 H8A 108.4 . . ?
C7 C8 H8B 108.4 . . ?
C9 C8 H8B 108.4 . . ?
H8A C8 H8B 107.5 . . ?
C8 C9 C10 115.0(4) . . ?
C8 C9 H9A 108.5 . . ?
C10 C9 H9A 108.5 . . ?
C8 C9 H9B 108.5 . . ?
C10 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C9 C10 C11 115.3(4) . . ?
C9 C10 H10A 108.5 . . ?
C11 C10 H10A 108.5 . . ?
C9 C10 H10B 108.5 . . ?
C11 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C12 C11 C10 114.7(4) . . ?
C12 C11 H11A 108.6 . . ?
C10 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
C10 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C11 C12 C13 112.9(4) . . ?
C11 C12 H12A 109.0 . . ?
C13 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
C13 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N6 N5 1.311(5) . ?
N6 C17 1.336(6) . ?
N6 C18 1.475(6) . ?
N4 N5 1.316(6) . ?
N4 C16 1.342(6) . ?
N4 C28 1.483(6) . ?
N13 N14 1.308(6) . ?
N13 C59 1.346(7) . ?
N13 C60 1.466(7) . ?
N10 N11 1.317(5) . ?
N10 C45 1.338(6) . ?
N10 C46 1.472(6) . ?
N11 N12 1.315(5) . ?
N9 N8 1.315(5) . ?
N9 C31 1.340(6) . ?
N9 C32 1.474(6) . ?
N7 N8 1.319(5) . ?
N7 C30 1.346(6) . ?
N7 C42 1.479(6) . ?
N3 N2 1.309(5) . ?
N3 C3 1.330(6) . ?
N3 C4 1.468(6) . ?
N2 N1 1.324(5) . ?
N1 C2 1.337(6) . ?
N1 C14 1.482(6) . ?
O2 C15 1.393(6) . ?
O2 H2 0.8200 . ?
C15 C16 1.495(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.345(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.506(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.521(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.520(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.508(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.516(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.505(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.505(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.498(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.520(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C69 C68 1.490(7) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C68 C67 1.480(7) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C67 C66 1.496(7) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C66 C65 1.490(7) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C65 C64 1.506(7) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C64 C63 1.511(7) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C63 C62 1.499(7) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C62 C61 1.501(7) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C61 C60 1.480(7) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C59 C58 1.365(7) . ?
C59 H59 0.9300 . ?
C58 N15 1.360(6) . ?
C58 C57 1.476(7) . ?
C57 O5 1.390(6) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
O5 H5 0.8200 . ?
N14 N15 1.306(6) . ?
N15 C70 1.469(6) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
O4 C43 1.406(6) . ?
O4 H4 0.8200 . ?
C43 C44 1.484(7) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 N12 1.346(6) . ?
C44 C45 1.354(6) . ?
C45 H45 0.9300 . ?
C46 C47 1.508(6) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.501(6) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.517(6) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.496(6) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.505(6) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.499(6) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.508(7) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.478(7) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.498(7) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
N12 C56 1.476(6) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
O3 C29 1.401(6) . ?
O3 H3 0.8200 . ?
C29 C30 1.485(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.350(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.504(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.519(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.512(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.500(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.506(6) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.511(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.508(7) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.488(7) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.514(7) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
O1 C1 1.425(6) . ?
O1 H1 0.8200 . ?
C1 C2 1.490(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.357(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.506(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.521(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.505(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.505(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.506(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.507(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.510(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.506(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.520(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
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
C17 N6 N5 N4 -0.5(5) . . . . ?
C18 N6 N5 N4 -178.3(4) . . . . ?
C16 N4 N5 N6 0.2(5) . . . . ?
C28 N4 N5 N6 179.1(4) . . . . ?
C45 N10 N11 N12 0.0(5) . . . . ?
C46 N10 N11 N12 178.3(4) . . . . ?
C31 N9 N8 N7 0.2(5) . . . . ?
C32 N9 N8 N7 -177.6(4) . . . . ?
C30 N7 N8 N9 -0.3(5) . . . . ?
C42 N7 N8 N9 179.0(4) . . . . ?
C3 N3 N2 N1 0.2(5) . . . . ?
C4 N3 N2 N1 179.3(4) . . . . ?
N3 N2 N1 C2 0.1(5) . . . . ?
N3 N2 N1 C14 -178.3(4) . . . . ?
N5 N4 C16 C17 0.2(5) . . . . ?
C28 N4 C16 C17 -178.6(5) . . . . ?
N5 N4 C16 C15 -179.3(4) . . . . ?
C28 N4 C16 C15 1.9(8) . . . . ?
O2 C15 C16 N4 178.2(5) . . . . ?
O2 C15 C16 C17 -1.2(7) . . . . ?
N5 N6 C17 C16 0.7(5) . . . . ?
C18 N6 C17 C16 178.2(4) . . . . ?
N4 C16 C17 N6 -0.5(5) . . . . ?
C15 C16 C17 N6 179.0(5) . . . . ?
N5 N6 C18 C19 102.6(5) . . . . ?
C17 N6 C18 C19 -74.8(6) . . . . ?
N6 C18 C19 C20 175.3(4) . . . . ?
C18 C19 C20 C21 -177.3(4) . . . . ?
C19 C20 C21 C22 179.3(5) . . . . ?
C20 C21 C22 C23 -178.3(5) . . . . ?
C21 C22 C23 C24 176.2(5) . . . . ?
C22 C23 C24 C25 -179.3(5) . . . . ?
C23 C24 C25 C26 176.9(5) . . . . ?
C24 C25 C26 C27 -178.7(5) . . . . ?
C69 C68 C67 C66 175.3(6) . . . . ?
C68 C67 C66 C65 -177.8(5) . . . . ?
C67 C66 C65 C64 178.0(5) . . . . ?
C66 C65 C64 C63 -177.4(5) . . . . ?
C65 C64 C63 C62 178.1(5) . . . . ?
C64 C63 C62 C61 -178.1(5) . . . . ?
C63 C62 C61 C60 174.3(5) . . . . ?
N14 N13 C60 C61 -104.7(6) . . . . ?
C59 N13 C60 C61 74.6(7) . . . . ?
C62 C61 C60 N13 -175.2(5) . . . . ?
N14 N13 C59 C58 -0.9(6) . . . . ?
C60 N13 C59 C58 179.7(4) . . . . ?
N13 C59 C58 N15 0.7(5) . . . . ?
N13 C59 C58 C57 -179.9(5) . . . . ?
N15 C58 C57 O5 177.5(5) . . . . ?
C59 C58 C57 O5 -1.8(8) . . . . ?
C59 N13 N14 N15 0.7(5) . . . . ?
C60 N13 N14 N15 -179.9(4) . . . . ?
N13 N14 N15 C58 -0.2(5) . . . . ?
N13 N14 N15 C70 -178.0(4) . . . . ?
C59 C58 N15 N14 -0.3(5) . . . . ?
C57 C58 N15 N14 -179.8(5) . . . . ?
C59 C58 N15 C70 177.3(5) . . . . ?
C57 C58 N15 C70 -2.2(8) . . . . ?
O4 C43 C44 N12 -179.4(4) . . . . ?
O4 C43 C44 C45 -1.7(7) . . . . ?
N11 N10 C45 C44 0.2(5) . . . . ?
C46 N10 C45 C44 -178.1(4) . . . . ?
N12 C44 C45 N10 -0.2(5) . . . . ?
C43 C44 C45 N10 -178.3(5) . . . . ?
N11 N10 C46 C47 -97.4(5) . . . . ?
C45 N10 C46 C47 80.7(6) . . . . ?
N10 C46 C47 C48 -176.2(5) . . . . ?
C46 C47 C48 C49 176.1(5) . . . . ?
C47 C48 C49 C50 179.3(5) . . . . ?
C48 C49 C50 C51 177.5(5) . . . . ?
C49 C50 C51 C52 -176.7(5) . . . . ?
C50 C51 C52 C53 178.5(5) . . . . ?
C51 C52 C53 C54 -177.0(5) . . . . ?
C52 C53 C54 C55 176.4(5) . . . . ?
N10 N11 N12 C44 -0.1(5) . . . . ?
N10 N11 N12 C56 -179.9(4) . . . . ?
C45 C44 N12 N11 0.2(5) . . . . ?
C43 C44 N12 N11 178.5(4) . . . . ?
C45 C44 N12 C56 -180.0(5) . . . . ?
C43 C44 N12 C56 -1.7(7) . . . . ?
N8 N7 C30 C31 0.3(5) . . . . ?
C42 N7 C30 C31 -178.9(4) . . . . ?
N8 N7 C30 C29 -179.8(4) . . . . ?
C42 N7 C30 C29 1.0(7) . . . . ?
O3 C29 C30 N7 -179.8(5) . . . . ?
O3 C29 C30 C31 0.1(7) . . . . ?
N8 N9 C31 C30 0.0(5) . . . . ?
C32 N9 C31 C30 177.6(4) . . . . ?
N7 C30 C31 N9 -0.2(5) . . . . ?
C29 C30 C31 N9 179.9(5) . . . . ?
N8 N9 C32 C33 100.8(5) . . . . ?
C31 N9 C32 C33 -76.7(6) . . . . ?
N9 C32 C33 C34 176.7(4) . . . . ?
C32 C33 C34 C35 -176.5(5) . . . . ?
C33 C34 C35 C36 180.0(5) . . . . ?
C34 C35 C36 C37 -177.0(5) . . . . ?
C35 C36 C37 C38 176.7(5) . . . . ?
C36 C37 C38 C39 -178.8(5) . . . . ?
C37 C38 C39 C40 176.2(5) . . . . ?
C38 C39 C40 C41 -177.5(5) . . . . ?
N2 N1 C2 C3 -0.3(6) . . . . ?
C14 N1 C2 C3 177.9(5) . . . . ?
N2 N1 C2 C1 180.0(5) . . . . ?
C14 N1 C2 C1 -1.8(8) . . . . ?
O1 C1 C2 N1 177.5(5) . . . . ?
O1 C1 C2 C3 -2.1(8) . . . . ?
N2 N3 C3 C2 -0.4(6) . . . . ?
C4 N3 C3 C2 -179.5(4) . . . . ?
N1 C2 C3 N3 0.4(5) . . . . ?
C1 C2 C3 N3 -179.9(5) . . . . ?
N2 N3 C4 C5 106.7(5) . . . . ?
C3 N3 C4 C5 -74.3(6) . . . . ?
N3 C4 C5 C6 175.0(4) . . . . ?
C4 C5 C6 C7 -177.4(4) . . . . ?
C5 C6 C7 C8 180.0(5) . . . . ?
C6 C7 C8 C9 -179.3(5) . . . . ?
C7 C8 C9 C10 177.6(5) . . . . ?
C8 C9 C10 C11 -179.4(5) . . . . ?
C9 C10 C11 C12 178.2(5) . . . . ?
C10 C11 C12 C13 179.9(5) . . . . ?
