#------------------------------------------------------------------------------
#$Date: 2022-01-15 00:51:35 +0200 (Sat, 15 Jan 2022) $
#$Revision: 272042 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/95/7129576.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_7129576
loop_
_publ_author_name
'Kumar, Rahul'
'Richter, Stefan'
'Maity, Suvendu'
'Sarkar, Pallavi'
'Chrysochos, Nicolas Dr.'
'Pati, Swapan K.'
'Ghosh, Prasanta'
'Schulzke, Carola'
'Jana, Anukul'
_publ_section_title
;
 Activation of O2 Across a C(sp3)-C(sp3) Bond
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC00110A
_journal_year                    2022
_chemical_formula_moiety         'C30 H30 N2'
_chemical_formula_sum            'C30 H30 N2'
_chemical_formula_weight         418.56
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-20 deposited with the CCDC.	2022-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                87.090(2)
_cell_angle_beta                 88.058(2)
_cell_angle_gamma                86.128(2)
_cell_formula_units_Z            4
_cell_length_a                   8.8709(2)
_cell_length_b                   15.6676(3)
_cell_length_c                   16.3721(4)
_cell_measurement_reflns_used    13082
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.0000
_cell_measurement_theta_min      2.5730
_cell_volume                     2266.31(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.862
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33503
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.989
_diffrn_reflns_theta_min         2.570
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         10375
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0406
_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)+(0.0461P)²+0.5489P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1024
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8497
_reflns_number_total             10375
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc00110a2.cif
_cod_data_source_block           AJ1505
_cod_database_code               7129576
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.982
_shelx_estimated_absorpt_t_max   0.989
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
N1 N 0.62266(11) 0.76686(6) 0.21686(6) 0.0160(2) Uani 1 1 d . . . . .
N2 N 0.41095(10) 0.72581(6) 0.34968(6) 0.01423(19) Uani 1 1 d . . . . .
C1 C 0.53419(12) 0.68913(7) 0.21294(7) 0.0140(2) Uani 1 1 d . . . . .
C2 C 0.54146(14) 0.83420(7) 0.26296(7) 0.0184(2) Uani 1 1 d . . . . .
H2A H 0.450454 0.855786 0.232986 0.022 Uiso 1 1 calc R U . . .
H2B H 0.607084 0.882464 0.266467 0.022 Uiso 1 1 calc R U . . .
C3 C 0.49396(13) 0.80371(7) 0.34847(7) 0.0169(2) Uani 1 1 d . . . . .
H3A H 0.585061 0.792442 0.381650 0.020 Uiso 1 1 calc R U . . .
H3B H 0.429403 0.849679 0.373995 0.020 Uiso 1 1 calc R U . . .
C4 C 0.49658(12) 0.65446(7) 0.30698(6) 0.0126(2) Uani 1 1 d . . . . .
C5 C 0.67262(14) 0.80526(8) 0.13764(7) 0.0218(3) Uani 1 1 d . . . . .
H5A H 0.585426 0.833847 0.109973 0.033 Uiso 1 1 calc R U . . .
H5B H 0.718989 0.760325 0.103607 0.033 Uiso 1 1 calc R U . . .
H5C H 0.746777 0.847220 0.146482 0.033 Uiso 1 1 calc R U . . .
C6 C 0.36135(13) 0.70585(7) 0.43443(7) 0.0178(2) Uani 1 1 d . . . . .
H6A H 0.449406 0.699442 0.469325 0.027 Uiso 1 1 calc R U . . .
H6B H 0.309835 0.652335 0.437209 0.027 Uiso 1 1 calc R U . . .
H6C H 0.291666 0.752433 0.453409 0.027 Uiso 1 1 calc R U . . .
C7 C 0.39205(13) 0.71620(7) 0.16126(7) 0.0164(2) Uani 1 1 d . . . . .
C8 C 0.25757(13) 0.75488(7) 0.19354(7) 0.0187(2) Uani 1 1 d . . . . .
H8 H 0.245477 0.758750 0.251140 0.022 Uiso 1 1 calc R U . . .
C9 C 0.14118(15) 0.78779(8) 0.14390(8) 0.0251(3) Uani 1 1 d . . . . .
H9 H 0.050014 0.811622 0.168067 0.030 Uiso 1 1 calc R U . . .
C10 C 0.15705(16) 0.78612(9) 0.05979(9) 0.0316(3) Uani 1 1 d . . . . .
H10 H 0.077936 0.808964 0.025813 0.038 Uiso 1 1 calc R U . . .
C11 C 0.29043(17) 0.75051(9) 0.02591(8) 0.0317(3) Uani 1 1 d . . . . .
H11 H 0.303416 0.749672 -0.031885 0.038 Uiso 1 1 calc R U . . .
C12 C 0.40557(15) 0.71597(8) 0.07551(7) 0.0226(3) Uani 1 1 d . . . . .
H12 H 0.495755 0.691582 0.050778 0.027 Uiso 1 1 calc R U . . .
C13 C 0.39608(12) 0.57813(7) 0.30260(6) 0.0135(2) Uani 1 1 d . . . . .
C14 C 0.23823(13) 0.58806(7) 0.30529(7) 0.0166(2) Uani 1 1 d . . . . .
H14 H 0.189957 0.643367 0.311941 0.020 Uiso 1 1 calc R U . . .
C15 C 0.15015(13) 0.51853(8) 0.29844(7) 0.0198(2) Uani 1 1 d . . . . .
H15 H 0.043054 0.526989 0.300147 0.024 Uiso 1 1 calc R U . . .
C16 C 0.21784(14) 0.43721(8) 0.28914(7) 0.0203(2) Uani 1 1 d . . . . .
H16 H 0.157872 0.389988 0.283483 0.024 Uiso 1 1 calc R U . . .
C17 C 0.37410(13) 0.42556(7) 0.28820(7) 0.0181(2) Uani 1 1 d . . . . .
H17 H 0.421645 0.369823 0.283183 0.022 Uiso 1 1 calc R U . . .
C18 C 0.46137(12) 0.49499(7) 0.29456(7) 0.0144(2) Uani 1 1 d . . . . .
H18 H 0.568368 0.485871 0.293433 0.017 Uiso 1 1 calc R U . . .
C19 C 0.63760(12) 0.62716(7) 0.35954(7) 0.0134(2) Uani 1 1 d . . . . .
C20 C 0.62095(13) 0.56772(7) 0.42603(7) 0.0159(2) Uani 1 1 d . . . . .
H20 H 0.530485 0.538523 0.431949 0.019 Uiso 1 1 calc R U . . .
C21 C 0.73233(13) 0.55021(7) 0.48339(7) 0.0184(2) Uani 1 1 d . . . . .
H21 H 0.716806 0.509728 0.527547 0.022 Uiso 1 1 calc R U . . .
C22 C 0.86583(13) 0.59147(7) 0.47652(7) 0.0191(2) Uani 1 1 d . . . . .
H22 H 0.943007 0.579047 0.515017 0.023 Uiso 1 1 calc R U . . .
C23 C 0.88423(13) 0.65117(7) 0.41235(7) 0.0178(2) Uani 1 1 d . . . . .
H23 H 0.974896 0.680243 0.407138 0.021 Uiso 1 1 calc R U . . .
C24 C 0.77217(13) 0.66944(7) 0.35521(7) 0.0158(2) Uani 1 1 d . . . . .
H24 H 0.787328 0.711478 0.312369 0.019 Uiso 1 1 calc R U . . .
C25 C 0.63237(13) 0.61760(7) 0.17085(7) 0.0159(2) Uani 1 1 d . . . . .
C26 C 0.78977(14) 0.61381(8) 0.17062(7) 0.0205(3) Uani 1 1 d . . . . .
H26 H 0.839091 0.656961 0.196027 0.025 Uiso 1 1 calc R U . . .
C27 C 0.87618(15) 0.54791(9) 0.13381(8) 0.0282(3) Uani 1 1 d . . . . .
H27 H 0.983339 0.546329 0.134862 0.034 Uiso 1 1 calc R U . . .
C28 C 0.80697(17) 0.48476(8) 0.09574(8) 0.0297(3) Uani 1 1 d . . . . .
H28 H 0.865923 0.439831 0.070679 0.036 Uiso 1 1 calc R U . . .
C29 C 0.65079(16) 0.48790(8) 0.09464(8) 0.0261(3) Uani 1 1 d . . . . .
H29 H 0.602261 0.445245 0.068058 0.031 Uiso 1 1 calc R U . . .
C30 C 0.56455(15) 0.55293(7) 0.13212(7) 0.0198(2) Uani 1 1 d . . . . .
H30 H 0.457423 0.553625 0.131504 0.024 Uiso 1 1 calc R U . . .
N3 N 0.22332(10) 0.04169(6) 0.16715(6) 0.01440(19) Uani 1 1 d . . . . .
N4 N -0.09535(10) 0.09297(6) 0.17596(6) 0.0163(2) Uani 1 1 d . . . . .
C31 C 0.17282(12) 0.11633(7) 0.21750(6) 0.0121(2) Uani 1 1 d . . . . .
C32 C 0.12500(13) 0.03122(7) 0.09880(7) 0.0176(2) Uani 1 1 d . . . . .
H32A H 0.162222 -0.020113 0.069401 0.021 Uiso 1 1 calc R U . . .
H32B H 0.129462 0.081603 0.059990 0.021 Uiso 1 1 calc R U . . .
C33 C -0.03652(13) 0.02181(8) 0.12731(7) 0.0194(2) Uani 1 1 d . . . . .
H33A H -0.100047 0.018803 0.079108 0.023 Uiso 1 1 calc R U . . .
H33B H -0.042796 -0.032502 0.160521 0.023 Uiso 1 1 calc R U . . .
C34 C -0.00271(12) 0.10558(7) 0.24884(6) 0.0128(2) Uani 1 1 d . . . . .
C35 C 0.37849(13) 0.04280(8) 0.13347(7) 0.0195(2) Uani 1 1 d . . . . .
H35A H 0.409047 -0.012920 0.111349 0.029 Uiso 1 1 calc R U . . .
H35B H 0.446665 0.054412 0.176854 0.029 Uiso 1 1 calc R U . . .
H35C H 0.383464 0.087664 0.089700 0.029 Uiso 1 1 calc R U . . .
C36 C -0.25525(13) 0.08049(8) 0.19568(8) 0.0230(3) Uani 1 1 d . . . . .
H36A H -0.313064 0.087881 0.145569 0.035 Uiso 1 1 calc R U . . .
H36B H -0.294304 0.122656 0.234652 0.035 Uiso 1 1 calc R U . . .
H36C H -0.265147 0.022604 0.219989 0.035 Uiso 1 1 calc R U . . .
C37 C -0.06382(12) 0.19025(7) 0.28664(7) 0.0146(2) Uani 1 1 d . . . . .
C38 C -0.14852(13) 0.25400(8) 0.24219(7) 0.0193(2) Uani 1 1 d . . . . .
H38 H -0.170696 0.245164 0.187009 0.023 Uiso 1 1 calc R U . . .
C39 C -0.20105(14) 0.32997(8) 0.27675(8) 0.0250(3) Uani 1 1 d . . . . .
H39 H -0.257921 0.372254 0.244928 0.030 Uiso 1 1 calc R U . . .
C40 C -0.17135(15) 0.34466(8) 0.35709(8) 0.0261(3) Uani 1 1 d . . . . .
H40 H -0.206565 0.396776 0.380649 0.031 Uiso 1 1 calc R U . . .
C41 C -0.08912(14) 0.28171(8) 0.40249(8) 0.0222(3) Uani 1 1 d . . . . .
H41 H -0.068409 0.290652 0.457849 0.027 Uiso 1 1 calc R U . . .
C42 C -0.03676(13) 0.20586(7) 0.36803(7) 0.0174(2) Uani 1 1 d . . . . .
H42 H 0.018773 0.163511 0.400446 0.021 Uiso 1 1 calc R U . . .
C43 C -0.02154(12) 0.02817(7) 0.31148(7) 0.0144(2) Uani 1 1 d . . . . .
C44 C -0.13614(13) 0.03228(8) 0.37244(7) 0.0187(2) Uani 1 1 d . . . . .
H44 H -0.196227 0.084338 0.377792 0.022 Uiso 1 1 calc R U . . .
C45 C -0.16479(14) -0.03743(8) 0.42538(7) 0.0214(3) Uani 1 1 d . . . . .
H45 H -0.241163 -0.031655 0.467197 0.026 Uiso 1 1 calc R U . . .
C46 C -0.08301(14) -0.11506(8) 0.41765(7) 0.0219(3) Uani 1 1 d . . . . .
H46 H -0.102190 -0.162721 0.453807 0.026 Uiso 1 1 calc R U . . .
C47 C 0.02751(14) -0.12186(7) 0.35602(7) 0.0211(3) Uani 1 1 d . . . . .
H47 H 0.083354 -0.175082 0.349326 0.025 Uiso 1 1 calc R U . . .
C48 C 0.05784(13) -0.05185(7) 0.30382(7) 0.0172(2) Uani 1 1 d . . . . .
H48 H 0.134038 -0.058302 0.261995 0.021 Uiso 1 1 calc R U . . .
C49 C 0.27149(12) 0.11477(7) 0.29385(6) 0.0129(2) Uani 1 1 d . . . . .
C50 C 0.28538(12) 0.18955(7) 0.33545(7) 0.0155(2) Uani 1 1 d . . . . .
H50 H 0.229650 0.240687 0.317804 0.019 Uiso 1 1 calc R U . . .
C51 C 0.37859(13) 0.19105(8) 0.40193(7) 0.0196(2) Uani 1 1 d . . . . .
H51 H 0.384511 0.242491 0.429641 0.024 Uiso 1 1 calc R U . . .
C52 C 0.46277(13) 0.11750(8) 0.42772(7) 0.0204(3) Uani 1 1 d . . . . .
H52 H 0.528630 0.118435 0.472187 0.024 Uiso 1 1 calc R U . . .
C53 C 0.44968(13) 0.04260(8) 0.38786(7) 0.0194(2) Uani 1 1 d . . . . .
H53 H 0.506144 -0.008261 0.405566 0.023 Uiso 1 1 calc R U . . .
C54 C 0.35476(12) 0.04112(7) 0.32220(7) 0.0161(2) Uani 1 1 d . . . . .
H54 H 0.346421 -0.011080 0.296108 0.019 Uiso 1 1 calc R U . . .
C55 C 0.19815(12) 0.19968(7) 0.16439(7) 0.0137(2) Uani 1 1 d . . . . .
C56 C 0.09597(13) 0.23472(7) 0.10670(7) 0.0165(2) Uani 1 1 d . . . . .
H56 H 0.002241 0.209633 0.102175 0.020 Uiso 1 1 calc R U . . .
C57 C 0.12801(14) 0.30545(8) 0.05568(7) 0.0210(3) Uani 1 1 d . . . . .
H57 H 0.055823 0.328061 0.017386 0.025 Uiso 1 1 calc R U . . .
C58 C 0.26370(15) 0.34307(8) 0.06019(8) 0.0245(3) Uani 1 1 d . . . . .
H58 H 0.283919 0.392685 0.026910 0.029 Uiso 1 1 calc R U . . .
C59 C 0.36973(15) 0.30701(8) 0.11420(8) 0.0240(3) Uani 1 1 d . . . . .
H59 H 0.464933 0.330967 0.116704 0.029 Uiso 1 1 calc R U . . .
C60 C 0.33808(13) 0.23629(7) 0.16459(7) 0.0186(2) Uani 1 1 d . . . . .
H60 H 0.413331 0.211919 0.200298 0.022 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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C5 108.00(9) . . ?
C2 N1 C1 112.34(9) . . ?
C5 N1 C1 115.68(9) . . ?
C6 N2 C3 107.99(9) . . ?
C6 N2 C4 115.89(9) . . ?
C3 N2 C4 112.60(8) . . ?
N1 C1 C25 109.56(9) . . ?
N1 C1 C7 106.98(8) . . ?
C25 C1 C7 110.10(9) . . ?
N1 C1 C4 107.73(8) . . ?
C25 C1 C4 107.57(8) . . ?
C7 C1 C4 114.81(9) . . ?
N1 C2 C3 112.90(9) . . ?
N1 C2 H2A 109.0 . . ?
C3 C2 H2A 109.0 . . ?
N1 C2 H2B 109.0 . . ?
C3 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
N2 C3 C2 112.76(9) . . ?
N2 C3 H3A 109.0 . . ?
C2 C3 H3A 109.0 . . ?
N2 C3 H3B 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
N2 C4 C13 109.74(8) . . ?
N2 C4 C19 106.58(8) . . ?
C13 C4 C19 109.82(8) . . ?
N2 C4 C1 107.71(8) . . ?
C13 C4 C1 107.46(8) . . ?
C19 C4 C1 115.45(9) . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C12 116.12(10) . . ?
C8 C7 C1 123.98(10) . . ?
C12 C7 C1 118.98(10) . . ?
C9 C8 C7 122.06(11) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C10 C9 C8 120.55(12) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 118.75(12) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C10 C11 C12 120.75(12) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C7 121.73(12) . . ?
C11 C12 H12 119.1 . . ?
C7 C12 H12 119.1 . . ?
C14 C13 C18 116.95(10) . . ?
C14 C13 C4 122.54(10) . . ?
C18 C13 C4 120.51(10) . . ?
C15 C14 C13 121.40(10) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C16 C15 C14 120.39(11) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 119.19(10) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C16 C17 C18 120.24(10) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 121.80(10) . . ?
C17 C18 H18 119.1 . . ?
C13 C18 H18 119.1 . . ?
C24 C19 C20 116.10(10) . . ?
C24 C19 C4 124.17(10) . . ?
C20 C19 C4 118.57(10) . . ?
C21 C20 C19 122.28(10) . . ?
C21 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C22 C21 C20 120.39(11) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 118.51(11) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C22 C23 C24 121.21(11) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C19 121.48(10) . . ?
C23 C24 H24 119.3 . . ?
C19 C24 H24 119.3 . . ?
C26 C25 C30 117.39(11) . . ?
C26 C25 C1 122.09(10) . . ?
C30 C25 C1 120.51(10) . . ?
C25 C26 C27 121.24(12) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C28 C27 C26 120.46(13) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 119.15(12) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C28 C29 C30 120.46(12) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C25 121.30(12) . . ?
C29 C30 H30 119.3 . . ?
C25 C30 H30 119.3 . . ?
C32 N3 C35 107.20(9) . . ?
C32 N3 C31 113.29(8) . . ?
C35 N3 C31 114.95(8) . . ?
C33 N4 C36 107.53(9) . . ?
C33 N4 C34 113.49(8) . . ?
C36 N4 C34 114.29(9) . . ?
N3 C31 C49 109.06(8) . . ?
N3 C31 C55 107.71(8) . . ?
C49 C31 C55 108.83(8) . . ?
N3 C31 C34 108.44(8) . . ?
C49 C31 C34 108.06(8) . . ?
C55 C31 C34 114.65(8) . . ?
N3 C32 C33 111.86(9) . . ?
N3 C32 H32A 109.2 . . ?
C33 C32 H32A 109.2 . . ?
N3 C32 H32B 109.2 . . ?
C33 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
N4 C33 C32 112.05(9) . . ?
N4 C33 H33A 109.2 . . ?
C32 C33 H33A 109.2 . . ?
N4 C33 H33B 109.2 . . ?
C32 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
N4 C34 C37 107.61(8) . . ?
N4 C34 C43 108.30(8) . . ?
C37 C34 C43 110.46(9) . . ?
N4 C34 C31 108.60(8) . . ?
C37 C34 C31 108.17(8) . . ?
C43 C34 C31 113.53(8) . . ?
N3 C35 H35A 109.5 . . ?
N3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N4 C36 H36A 109.5 . . ?
N4 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N4 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 116.86(10) . . ?
C38 C37 C34 122.34(10) . . ?
C42 C37 C34 120.80(10) . . ?
C39 C38 C37 121.59(11) . . ?
C39 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
C40 C39 C38 120.64(12) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C41 118.61(11) . . ?
C39 C40 H40 120.7 . . ?
C41 C40 H40 120.7 . . ?
C42 C41 C40 120.76(12) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C41 C42 C37 121.52(11) . . ?
C41 C42 H42 119.2 . . ?
C37 C42 H42 119.2 . . ?
C44 C43 C48 116.17(10) . . ?
C44 C43 C34 120.14(10) . . ?
C48 C43 C34 123.10(10) . . ?
C45 C44 C43 122.11(11) . . ?
C45 C44 H44 118.9 . . ?
C43 C44 H44 118.9 . . ?
C46 C45 C44 120.55(11) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C47 118.59(11) . . ?
C45 C46 H46 120.7 . . ?
C47 C46 H46 120.7 . . ?
C46 C47 C48 120.93(11) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
C47 C48 C43 121.58(11) . . ?
C47 C48 H48 119.2 . . ?
C43 C48 H48 119.2 . . ?
C54 C49 C50 117.10(10) . . ?
C54 C49 C31 122.38(10) . . ?
C50 C49 C31 120.47(9) . . ?
C51 C50 C49 121.80(10) . . ?
C51 C50 H50 119.1 . . ?
C49 C50 H50 119.1 . . ?
C52 C51 C50 119.97(11) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C53 C52 C51 119.15(11) . . ?
C53 C52 H52 120.4 . . ?
C51 C52 H52 120.4 . . ?
C52 C53 C54 120.65(11) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C53 C54 C49 121.30(11) . . ?
C53 C54 H54 119.3 . . ?
C49 C54 H54 119.3 . . ?
C56 C55 C60 116.35(10) . . ?
C56 C55 C31 123.34(10) . . ?
C60 C55 C31 119.70(10) . . ?
C57 C56 C55 121.69(11) . . ?
C57 C56 H56 119.2 . . ?
C55 C56 H56 119.2 . . ?
C58 C57 C56 120.66(11) . . ?
C58 C57 H57 119.7 . . ?
C56 C57 H57 119.7 . . ?
C57 C58 C59 118.69(11) . . ?
C57 C58 H58 120.7 . . ?
C59 C58 H58 120.7 . . ?
C58 C59 C60 120.56(11) . . ?
C58 C59 H59 119.7 . . ?
C60 C59 H59 119.7 . . ?
C59 C60 C55 121.88(11) . . ?
C59 C60 H60 119.1 . . ?
C55 C60 H60 119.1 . . ?
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
N1 C2 1.4639(14) . ?
N1 C5 1.4692(15) . ?
N1 C1 1.4980(14) . ?
N2 C6 1.4662(14) . ?
N2 C3 1.4663(14) . ?
N2 C4 1.4981(13) . ?
C1 C25 1.5477(15) . ?
C1 C7 1.5650(15) . ?
C1 C4 1.6375(15) . ?
C2 C3 1.5116(16) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C13 1.5451(15) . ?
C4 C19 1.5658(15) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.4007(16) . ?
C7 C12 1.4052(16) . ?
C8 C9 1.3910(17) . ?
C8 H8 0.9500 . ?
C9 C10 1.381(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.3900(18) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.3979(16) . ?
C13 C18 1.3999(15) . ?
C14 C15 1.3940(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.3845(17) . ?
C15 H15 0.9500 . ?
C16 C17 1.3856(17) . ?
C16 H16 0.9500 . ?
C17 C18 1.3871(16) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.4018(15) . ?
C19 C20 1.4068(16) . ?
C20 C21 1.3905(16) . ?
C20 H20 0.9500 . ?
C21 C22 1.3856(17) . ?
C21 H21 0.9500 . ?
C22 C23 1.3838(17) . ?
C22 H22 0.9500 . ?
C23 C24 1.3938(16) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.3934(17) . ?
C25 C30 1.4014(16) . ?
C26 C27 1.3934(17) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.3879(17) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
N3 C32 1.4642(14) . ?
N3 C35 1.4663(14) . ?
N3 C31 1.4999(14) . ?
N4 C33 1.4607(15) . ?
N4 C36 1.4678(15) . ?
N4 C34 1.5001(14) . ?
C31 C49 1.5482(15) . ?
C31 C55 1.5568(15) . ?
C31 C34 1.6397(15) . ?
C32 C33 1.5063(16) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C37 1.5492(15) . ?
C34 C43 1.5621(15) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.3977(16) . ?
C37 C42 1.3985(16) . ?
C38 C39 1.3892(17) . ?
C38 H38 0.9500 . ?
C39 C40 1.3838(19) . ?
C39 H39 0.9500 . ?
C40 C41 1.3865(18) . ?
C40 H40 0.9500 . ?
C41 C42 1.3864(17) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.4010(16) . ?
C43 C48 1.4051(16) . ?
C44 C45 1.3911(17) . ?
C44 H44 0.9500 . ?
C45 C46 1.3826(17) . ?
C45 H45 0.9500 . ?
C46 C47 1.3858(18) . ?
C46 H46 0.9500 . ?
C47 C48 1.3910(16) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.3951(16) . ?
C49 C50 1.3993(15) . ?
C50 C51 1.3911(16) . ?
C50 H50 0.9500 . ?
C51 C52 1.3856(17) . ?
C51 H51 0.9500 . ?
C52 C53 1.3848(17) . ?
C52 H52 0.9500 . ?
C53 C54 1.3899(16) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.3975(16) . ?
C55 C60 1.4023(16) . ?
C56 C57 1.3926(16) . ?
C56 H56 0.9500 . ?
C57 C58 1.3813(18) . ?
C57 H57 0.9500 . ?
C58 C59 1.3855(19) . ?
C58 H58 0.9500 . ?
C59 C60 1.3859(17) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
