#------------------------------------------------------------------------------
#$Date: 2019-11-26 05:20:29 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242692 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/80/7238050.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_7238050
loop_
_publ_author_name
'Huang, Yunping'
'Liu, Yun'
'Sommerville, Parker J. W.'
'Kaminsky, Werner'
'Ginger, David S.'
'Luscombe, Christine K.'
_publ_section_title
;
 Theobromine and direct arylation: a sustainable and scalable solution to
 minimize aggregation caused quenching
;
_journal_name_full               'Green Chemistry'
_journal_paper_doi               10.1039/C9GC03391B
_journal_year                    2019
_chemical_formula_moiety         'C76 H98 N16 O8'
_chemical_formula_sum            'C76 H98 N16 O8'
_chemical_formula_weight         1363.7
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2018-07-23T12:56:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-11-01 deposited with the CCDC.	2019-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.004(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.4759(7)
_cell_length_b                   23.1694(15)
_cell_length_c                   14.5016(10)
_cell_measurement_reflns_used    9644
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.77
_cell_measurement_theta_min      2.59
_cell_measurement_wavelength     0.71073
_cell_volume                     3599.6(4)
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_orient_matrix_UB_11      0.042356
_diffrn_orient_matrix_UB_12      0.038205
_diffrn_orient_matrix_UB_13      0.004937
_diffrn_orient_matrix_UB_21      -0.035678
_diffrn_orient_matrix_UB_22      0.012835
_diffrn_orient_matrix_UB_23      0.050211
_diffrn_orient_matrix_UB_31      0.075137
_diffrn_orient_matrix_UB_32      -0.015442
_diffrn_orient_matrix_UB_33      0.05395
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17739
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.352
_diffrn_reflns_theta_min         1.742
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     457
_refine_ls_number_reflns         8986
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0517P)²+1.3141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.104
_refine_ls_wR_factor_ref         0.1212
_reflns_Friedel_coverage         0
_reflns_number_gt                6153
_reflns_number_total             8986
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9gc03391b2.cif
_cod_data_source_block           shelx_CCDC2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7238050
_shelx_estimated_absorpt_t_min   0.972
_shelx_estimated_absorpt_t_max   0.994
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.65414(13) 0.91480(6) 0.70883(10) 0.0167(3) Uani 1 1 d . .
H1 H 0.6973 0.8916 0.7647 0.02 Uiso 1 1 calc R U
C2 C 0.57399(13) 0.88832(6) 0.62343(10) 0.0161(3) Uani 1 1 d . .
C3 C 0.51150(12) 0.92195(6) 0.53858(10) 0.0148(3) Uani 1 1 d . .
C4 C 0.53074(12) 0.98274(6) 0.54282(10) 0.0142(3) Uani 1 1 d . .
C5 C 0.61101(12) 1.00932(6) 0.63176(10) 0.0146(3) Uani 1 1 d . .
C6 C 0.67277(13) 0.97420(6) 0.71466(10) 0.0155(3) Uani 1 1 d . .
C7 C 0.62456(13) 1.07091(6) 0.63386(10) 0.0161(3) Uani 1 1 d . .
H7 H 0.6744 1.0893 0.6935 0.019 Uiso 1 1 calc R U
C8 C 0.43228(13) 0.89660(6) 0.44751(10) 0.0169(3) Uani 1 1 d . .
H8 H 0.4194 0.856 0.4442 0.02 Uiso 1 1 calc R U
C9 C 0.55583(13) 0.82528(6) 0.62319(10) 0.0157(3) Uani 1 1 d . .
C10 C 0.78561(13) 0.79866(7) 0.67552(11) 0.0200(3) Uani 1 1 d . .
H10A H 0.7975 0.8342 0.6434 0.03 Uiso 1 1 calc R U
H10B H 0.8255 0.7664 0.6545 0.03 Uiso 1 1 calc R U
H10C H 0.8233 0.8031 0.7474 0.03 Uiso 1 1 calc R U
C11 C 0.47337(13) 0.74268(6) 0.61674(10) 0.0167(3) Uani 1 1 d . .
C12 C 0.59896(13) 0.73297(6) 0.64342(10) 0.0166(3) Uani 1 1 d . .
C13 C 0.65406(14) 0.67700(7) 0.66224(11) 0.0188(3) Uani 1 1 d . .
C14 C 0.43651(14) 0.64233(7) 0.63134(11) 0.0211(3) Uani 1 1 d . .
C15 C 0.25714(14) 0.70785(8) 0.58270(12) 0.0264(4) Uani 1 1 d . .
H15A H 0.2398 0.7493 0.5746 0.04 Uiso 1 1 calc R U
H15B H 0.2311 0.6929 0.6355 0.04 Uiso 1 1 calc R U
H15C H 0.2109 0.6879 0.5208 0.04 Uiso 1 1 calc R U
C16 C 0.61299(16) 0.57499(7) 0.68362(12) 0.0246(3) Uani 1 1 d . .
H16A H 0.6816 0.5675 0.659 0.03 Uiso 1 1 calc R U
H16B H 0.5457 0.5467 0.6522 0.03 Uiso 1 1 calc R U
C17 C 0.66089(15) 0.56676(7) 0.79531(11) 0.0235(3) Uani 1 1 d . .
H17A H 0.5919 0.574 0.8197 0.028 Uiso 1 1 calc R U
H17B H 0.7274 0.5954 0.8266 0.028 Uiso 1 1 calc R U
C18 C 0.71242(16) 0.50621(7) 0.82601(12) 0.0265(4) Uani 1 1 d . .
H18A H 0.7707 0.4964 0.7919 0.032 Uiso 1 1 calc R U
H18B H 0.6427 0.4782 0.8044 0.032 Uiso 1 1 calc R U
C20 C 0.78059(15) 0.50038(7) 0.93734(12) 0.0258(4) Uani 1 1 d . .
H20A H 0.8471 0.53 0.9593 0.031 Uiso 1 1 calc R U
H20B H 0.7209 0.5083 0.971 0.031 Uiso 1 1 calc R U
C21 C 0.83891(16) 0.44105(8) 0.96937(12) 0.0281(4) Uani 1 1 d . .
H21A H 0.8919 0.4313 0.9307 0.034 Uiso 1 1 calc R U
H21B H 0.7716 0.4119 0.9541 0.034 Uiso 1 1 calc R U
C23 C 0.91809(16) 0.43792(8) 1.07945(13) 0.0311(4) Uani 1 1 d . .
H23A H 0.9818 0.4688 1.0953 0.037 Uiso 1 1 calc R U
H23B H 0.8637 0.4455 1.1179 0.037 Uiso 1 1 calc R U
C24 C 0.98346(17) 0.38050(9) 1.11202(14) 0.0384(5) Uani 1 1 d . .
H24A H 1.0272 0.37 1.0667 0.046 Uiso 1 1 calc R U
H24B H 1.0474 0.3851 1.1789 0.046 Uiso 1 1 calc R U
C25 C 0.8972(2) 0.33176(9) 1.11411(16) 0.0489(6) Uani 1 1 d . .
H25A H 0.8565 0.3409 1.1613 0.073 Uiso 1 1 calc R U
H25B H 0.9454 0.296 1.1342 0.073 Uiso 1 1 calc R U
H25C H 0.8336 0.3267 1.0481 0.073 Uiso 1 1 calc R U
C26 C 0.75543(13) 0.99979(6) 0.80823(10) 0.0155(3) Uani 1 1 d . .
C27 C 0.89111(12) 1.05153(6) 0.91356(10) 0.0159(3) Uani 1 1 d . .
C28 C 0.83608(13) 1.01987(6) 0.96594(10) 0.0161(3) Uani 1 1 d . .
C29 C 0.86137(13) 1.02837(7) 1.06837(11) 0.0181(3) Uani 1 1 d . .
C30 C 1.01363(13) 1.10343(6) 1.05685(10) 0.0176(3) Uani 1 1 d . .
C31 C 1.04144(14) 1.12444(7) 0.89993(11) 0.0227(3) Uani 1 1 d . .
H31A H 1.0873 1.1573 0.9385 0.034 Uiso 1 1 calc R U
H31B H 0.9778 1.1384 0.8388 0.034 Uiso 1 1 calc R U
H31C H 1.0995 1.0989 0.8838 0.034 Uiso 1 1 calc R U
C32 C 0.65474(14) 0.95063(7) 0.91763(11) 0.0221(3) Uani 1 1 d . .
H32A H 0.5796 0.9478 0.858 0.033 Uiso 1 1 calc R U
H32B H 0.6333 0.9683 0.9709 0.033 Uiso 1 1 calc R U
H32C H 0.6889 0.9119 0.9378 0.033 Uiso 1 1 calc R U
C33 C 0.97749(14) 1.08906(7) 1.21135(11) 0.0224(3) Uani 1 1 d . .
H33A H 1.0682 1.0959 1.2441 0.027 Uiso 1 1 calc R U
H33B H 0.9538 1.0571 1.2464 0.027 Uiso 1 1 calc R U
C34 C 0.90621(15) 1.14346(7) 1.21859(12) 0.0264(4) Uani 1 1 d . .
H34A H 0.9303 1.1752 1.1833 0.032 Uiso 1 1 calc R U
H34B H 0.9314 1.1547 1.2889 0.032 Uiso 1 1 calc R U
C35 C 0.76431(15) 1.13634(7) 1.17562(12) 0.0258(4) Uani 1 1 d . .
H35A H 0.7401 1.1214 1.1073 0.031 Uiso 1 1 calc R U
H35B H 0.7397 1.1071 1.215 0.031 Uiso 1 1 calc R U
C36 C 0.69209(15) 1.19178(7) 1.17374(12) 0.0272(4) Uani 1 1 d . .
H36A H 0.7118 1.2203 1.1306 0.033 Uiso 1 1 calc R U
H36B H 0.7193 1.2081 1.2413 0.033 Uiso 1 1 calc R U
C37 C 0.55116(15) 1.18186(7) 1.13621(12) 0.0256(4) Uani 1 1 d . .
H37A H 0.5262 1.1616 1.072 0.031 Uiso 1 1 calc R U
H37B H 0.5315 1.1562 1.1832 0.031 Uiso 1 1 calc R U
C38 C 0.47338(15) 1.23646(7) 1.12304(12) 0.0253(4) Uani 1 1 d . .
H38A H 0.4904 1.2617 1.0743 0.03 Uiso 1 1 calc R U
H38B H 0.4993 1.2574 1.1867 0.03 Uiso 1 1 calc R U
C39 C 0.33360(15) 1.22456(7) 1.08839(13) 0.0276(4) Uani 1 1 d . .
H39A H 0.3075 1.205 1.0234 0.033 Uiso 1 1 calc R U
H39B H 0.3176 1.1977 1.1356 0.033 Uiso 1 1 calc R U
C40 C 0.25367(18) 1.27812(8) 1.07897(13) 0.0375(5) Uani 1 1 d . .
H40A H 0.2721 1.2954 1.1443 0.056 Uiso 1 1 calc R U
H40B H 0.1652 1.2674 1.0512 0.056 Uiso 1 1 calc R U
H40C H 0.2722 1.306 1.0353 0.056 Uiso 1 1 calc R U
N1 N 0.65169(11) 0.78701(5) 0.64746(8) 0.0156(3) Uani 1 1 d . .
N2 N 0.44423(11) 0.79953(5) 0.60316(9) 0.0174(3) Uani 1 1 d . .
N3 N 0.39094(11) 0.69796(5) 0.60832(9) 0.0195(3) Uani 1 1 d . .
N4 N 0.56457(12) 0.63409(5) 0.65554(9) 0.0205(3) Uani 1 1 d . .
N5 N 0.74755(11) 0.98612(5) 0.89706(9) 0.0160(3) Uani 1 1 d . .
N6 N 0.84413(11) 1.03914(5) 0.81582(8) 0.0163(3) Uani 1 1 d . .
N7 N 0.98114(11) 1.09247(5) 0.95777(8) 0.0175(3) Uani 1 1 d . .
N8 N 0.95063(11) 1.07236(6) 1.10750(8) 0.0180(3) Uani 1 1 d . .
O1 O 0.76447(10) 0.66509(5) 0.68285(8) 0.0247(3) Uani 1 1 d . .
O2 O 0.36627(11) 0.60248(5) 0.62968(9) 0.0305(3) Uani 1 1 d . .
O3 O 0.81348(10) 1.00285(5) 1.11976(8) 0.0247(3) Uani 1 1 d . .
O4 O 1.09381(9) 1.13904(5) 1.09963(8) 0.0224(2) Uani 1 1 d . .
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 0 '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'
O O 0.0106 0.006 '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
C6 C1 C2 121.87(13) . .
C6 C1 H1 119.1 . .
C2 C1 H1 119.1 . .
C1 C2 C3 119.87(13) . .
C1 C2 C9 119.07(13) . .
C3 C2 C9 121.06(12) . .
C2 C3 C4 119.00(12) . .
C2 C3 C8 122.13(13) . .
C4 C3 C8 118.84(12) . .
C3 C4 C5 120.36(12) . .
C3 C4 C4 119.63(15) . 3_676
C5 C4 C4 120.01(16) . 3_676
C6 C5 C4 118.96(13) . .
C6 C5 C7 122.48(13) . .
C4 C5 C7 118.56(12) . .
C1 C6 C5 119.91(12) . .
C1 C6 C26 119.24(12) . .
C5 C6 C26 120.84(13) . .
C8 C7 C5 121.32(13) 3_676 .
C8 C7 H7 119.3 3_676 .
C5 C7 H7 119.3 . .
C7 C8 C3 121.57(14) 3_676 .
C7 C8 H8 119.2 3_676 .
C3 C8 H8 119.2 . .
N2 C9 N1 112.71(13) . .
N2 C9 C2 124.18(13) . .
N1 C9 C2 123.05(13) . .
N1 C10 H10A 109.5 . .
N1 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
N1 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N2 C11 C12 112.35(13) . .
N2 C11 N3 126.26(13) . .
C12 C11 N3 121.37(13) . .
C11 C12 N1 105.27(12) . .
C11 C12 C13 123.57(13) . .
N1 C12 C13 131.16(13) . .
O1 C13 N4 121.54(14) . .
O1 C13 C12 126.94(14) . .
N4 C13 C12 111.51(13) . .
O2 C14 N3 120.62(14) . .
O2 C14 N4 122.00(14) . .
N3 C14 N4 117.38(13) . .
N3 C15 H15A 109.5 . .
N3 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
N3 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N4 C16 C17 111.41(13) . .
N4 C16 H16A 109.3 . .
C17 C16 H16A 109.3 . .
N4 C16 H16B 109.3 . .
C17 C16 H16B 109.3 . .
H16A C16 H16B 108 . .
C16 C17 C18 112.30(13) . .
C16 C17 H17A 109.1 . .
C18 C17 H17A 109.1 . .
C16 C17 H17B 109.1 . .
C18 C17 H17B 109.1 . .
H17A C17 H17B 107.9 . .
C17 C18 C20 112.83(14) . .
C17 C18 H18A 109 . .
C20 C18 H18A 109 . .
C17 C18 H18B 109 . .
C20 C18 H18B 109 . .
H18A C18 H18B 107.8 . .
C21 C20 C18 113.83(14) . .
C21 C20 H20A 108.8 . .
C18 C20 H20A 108.8 . .
C21 C20 H20B 108.8 . .
C18 C20 H20B 108.8 . .
H20A C20 H20B 107.7 . .
C20 C21 C23 113.07(15) . .
C20 C21 H21A 109 . .
C23 C21 H21A 109 . .
C20 C21 H21B 109 . .
C23 C21 H21B 109 . .
H21A C21 H21B 107.8 . .
C24 C23 C21 114.14(16) . .
C24 C23 H23A 108.7 . .
C21 C23 H23A 108.7 . .
C24 C23 H23B 108.7 . .
C21 C23 H23B 108.7 . .
H23A C23 H23B 107.6 . .
C25 C24 C23 114.04(16) . .
C25 C24 H24A 108.7 . .
C23 C24 H24A 108.7 . .
C25 C24 H24B 108.7 . .
C23 C24 H24B 108.7 . .
H24A C24 H24B 107.6 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N6 C26 N5 112.73(12) . .
N6 C26 C6 124.64(13) . .
N5 C26 C6 122.62(13) . .
N6 C27 C28 112.27(12) . .
N6 C27 N7 125.66(13) . .
C28 C27 N7 122.04(13) . .
C27 C28 N5 105.59(12) . .
C27 C28 C29 123.09(13) . .
N5 C28 C29 130.91(14) . .
O3 C29 N8 121.53(13) . .
O3 C29 C28 126.93(14) . .
N8 C29 C28 111.53(13) . .
O4 C30 N7 121.81(14) . .
O4 C30 N8 121.03(13) . .
N7 C30 N8 117.15(12) . .
N7 C31 H31A 109.5 . .
N7 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
N7 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N5 C32 H32A 109.5 . .
N5 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
N5 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N8 C33 C34 111.44(12) . .
N8 C33 H33A 109.3 . .
C34 C33 H33A 109.3 . .
N8 C33 H33B 109.3 . .
C34 C33 H33B 109.3 . .
H33A C33 H33B 108 . .
C33 C34 C35 113.67(13) . .
C33 C34 H34A 108.8 . .
C35 C34 H34A 108.8 . .
C33 C34 H34B 108.8 . .
C35 C34 H34B 108.8 . .
H34A C34 H34B 107.7 . .
C36 C35 C34 114.16(14) . .
C36 C35 H35A 108.7 . .
C34 C35 H35A 108.7 . .
C36 C35 H35B 108.7 . .
C34 C35 H35B 108.7 . .
H35A C35 H35B 107.6 . .
C35 C36 C37 112.29(14) . .
C35 C36 H36A 109.1 . .
C37 C36 H36A 109.1 . .
C35 C36 H36B 109.1 . .
C37 C36 H36B 109.1 . .
H36A C36 H36B 107.9 . .
C38 C37 C36 114.74(14) . .
C38 C37 H37A 108.6 . .
C36 C37 H37A 108.6 . .
C38 C37 H37B 108.6 . .
C36 C37 H37B 108.6 . .
H37A C37 H37B 107.6 . .
C37 C38 C39 113.07(14) . .
C37 C38 H38A 109 . .
C39 C38 H38A 109 . .
C37 C38 H38B 109 . .
C39 C38 H38B 109 . .
H38A C38 H38B 107.8 . .
C40 C39 C38 114.31(15) . .
C40 C39 H39A 108.7 . .
C38 C39 H39A 108.7 . .
C40 C39 H39B 108.7 . .
C38 C39 H39B 108.7 . .
H39A C39 H39B 107.6 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C9 N1 C12 106.19(12) . .
C9 N1 C10 128.52(13) . .
C12 N1 C10 125.27(12) . .
C9 N2 C11 103.48(12) . .
C11 N3 C14 119.33(12) . .
C11 N3 C15 121.96(13) . .
C14 N3 C15 118.56(13) . .
C14 N4 C13 126.65(13) . .
C14 N4 C16 116.96(13) . .
C13 N4 C16 116.25(12) . .
C26 N5 C28 105.74(12) . .
C26 N5 C32 128.76(12) . .
C28 N5 C32 124.90(12) . .
C26 N6 C27 103.64(12) . .
C30 N7 C27 119.39(13) . .
C30 N7 C31 119.93(12) . .
C27 N7 C31 120.68(12) . .
C30 N8 C29 126.65(12) . .
C30 N8 C33 116.23(12) . .
C29 N8 C33 117.08(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.391(2) .
C1 C2 1.3926(19) .
C1 H1 0.95 .
C2 C3 1.4151(19) .
C2 C9 1.475(2) .
C3 C4 1.424(2) .
C3 C8 1.4335(19) .
C4 C5 1.4281(18) .
C4 C4 1.432(3) 3_676
C5 C6 1.4140(19) .
C5 C7 1.435(2) .
C6 C26 1.4730(19) .
C7 C8 1.354(2) 3_676
C7 H7 0.95 .
C8 C7 1.354(2) 3_676
C8 H8 0.95 .
C9 N2 1.3468(18) .
C9 N1 1.3575(18) .
C10 N1 1.4670(18) .
C10 H10A 0.98 .
C10 H10B 0.98 .
C10 H10C 0.98 .
C11 N2 1.3558(19) .
C11 C12 1.370(2) .
C11 N3 1.3786(19) .
C12 N1 1.3827(19) .
C12 C13 1.425(2) .
C13 O1 1.2245(18) .
C13 N4 1.408(2) .
C14 O2 1.2202(19) .
C14 N3 1.386(2) .
C14 N4 1.396(2) .
C15 N3 1.463(2) .
C15 H15A 0.98 .
C15 H15B 0.98 .
C15 H15C 0.98 .
C16 N4 1.4791(19) .
C16 C17 1.524(2) .
C16 H16A 0.99 .
C16 H16B 0.99 .
C17 C18 1.526(2) .
C17 H17A 0.99 .
C17 H17B 0.99 .
C18 C20 1.527(2) .
C18 H18A 0.99 .
C18 H18B 0.99 .
C20 C21 1.527(2) .
C20 H20A 0.99 .
C20 H20B 0.99 .
C21 C23 1.530(2) .
C21 H21A 0.99 .
C21 H21B 0.99 .
C23 C24 1.517(3) .
C23 H23A 0.99 .
C23 H23B 0.99 .
C24 C25 1.510(3) .
C24 H24A 0.99 .
C24 H24B 0.99 .
C25 H25A 0.98 .
C25 H25B 0.98 .
C25 H25C 0.98 .
C26 N6 1.3413(19) .
C26 N5 1.3607(19) .
C27 N6 1.3543(18) .
C27 C28 1.363(2) .
C27 N7 1.3797(18) .
C28 N5 1.3834(17) .
C28 C29 1.421(2) .
C29 O3 1.2250(18) .
C29 N8 1.4118(19) .
C30 O4 1.2260(17) .
C30 N7 1.3726(18) .
C30 N8 1.400(2) .
C31 N7 1.465(2) .
C31 H31A 0.98 .
C31 H31B 0.98 .
C31 H31C 0.98 .
C32 N5 1.458(2) .
C32 H32A 0.98 .
C32 H32B 0.98 .
C32 H32C 0.98 .
C33 N8 1.4766(18) .
C33 C34 1.526(2) .
C33 H33A 0.99 .
C33 H33B 0.99 .
C34 C35 1.530(2) .
C34 H34A 0.99 .
C34 H34B 0.99 .
C35 C36 1.524(2) .
C35 H35A 0.99 .
C35 H35B 0.99 .
C36 C37 1.528(2) .
C36 H36A 0.99 .
C36 H36B 0.99 .
C37 C38 1.520(2) .
C37 H37A 0.99 .
C37 H37B 0.99 .
C38 C39 1.524(2) .
C38 H38A 0.99 .
C38 H38B 0.99 .
C39 C40 1.520(2) .
C39 H39A 0.99 .
C39 H39B 0.99 .
C40 H40A 0.98 .
C40 H40B 0.98 .
C40 H40C 0.98 .
