#------------------------------------------------------------------------------
#$Date: 2024-12-06 20:59:23 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296579 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/68/7716877.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_7716877
loop_
_publ_author_name
'Le Garrec, Stéphen'
'Martins-Bessa, David'
'Wolff, Mariusz'
'Delavaux-Nicot, Béatrice'
'Mallet-Ladeira, Sonia'
'Serpentini, Charles-Louis'
'Benoist, Eric'
'Bedos-Belval, Florence'
'Fery-Forgues, Suzanne'
_publ_section_title
;
 Dinuclear tricarbonylrhenium(I) complexes: impact of regioisomerism on
 the photoluminescence properties.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16512
_journal_page_last               16529
_journal_paper_doi               10.1039/d4dt01907e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C36 H46 N8'
_chemical_formula_sum            'C36 H46 N8'
_chemical_formula_weight         590.81
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2024-06-24 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.516(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.3002(15)
_cell_length_b                   8.9187(6)
_cell_length_c                   20.5373(14)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      30.93
_cell_measurement_theta_min      2.54
_cell_volume                     3327.2(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON3'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  triumph
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            103159
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.506
_diffrn_reflns_theta_min         2.538
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.6880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_description       stick
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         11042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.062
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0876P)²+0.9200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1798
_reflns_Friedel_coverage         0
_reflns_number_gt                7067
_reflns_number_total             11042
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01907e2.cif
_cod_data_source_block           Bi-L-paraPhe
_cod_depositor_comments
'Adding full bibliography for 7716876--7716879.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7716877
_shelx_shelxl_version_number     2018/3
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.90167(10) 0.4501(2) 0.40814(10) 0.0382(4) Uani 1 1 d . . . . .
H1 H 0.874607 0.534605 0.381347 0.046 Uiso 1 1 calc R U . . .
C2 C 0.96546(11) 0.4119(2) 0.40341(11) 0.0437(4) Uani 1 1 d . . . . .
H2 H 0.981458 0.46833 0.373889 0.052 Uiso 1 1 calc R U . . .
C3 C 1.00521(11) 0.2901(2) 0.44249(12) 0.0479(5) Uani 1 1 d . . . . .
H3 H 1.048599 0.259611 0.439482 0.057 Uiso 1 1 calc R U . . .
C4 C 0.98112(9) 0.21308(18) 0.48609(11) 0.0390(4) Uani 1 1 d . . . . .
H4 H 1.008353 0.130649 0.51478 0.047 Uiso 1 1 calc R U . . .
C5 C 0.91606(8) 0.25878(15) 0.48709(8) 0.0250(3) Uani 1 1 d . . . . .
C6 C 0.88730(7) 0.17683(15) 0.53116(8) 0.0246(3) Uani 1 1 d . . . . .
C7 C 0.82398(8) 0.11423(15) 0.58926(8) 0.0258(3) Uani 1 1 d . . . . .
C8 C 0.77305(9) 0.12804(17) 0.62341(9) 0.0323(3) Uani 1 1 d . . . . .
H8A H 0.722113 0.139219 0.584485 0.039 Uiso 1 1 calc R U . . .
H8B H 0.785531 0.220266 0.653371 0.039 Uiso 1 1 calc R U . . .
C9 C 0.77572(10) -0.00448(18) 0.67088(10) 0.0369(4) Uani 1 1 d . . . . .
H9A H 0.827766 -0.031741 0.701859 0.044 Uiso 1 1 calc R U . . .
H9B H 0.751381 -0.09149 0.639336 0.044 Uiso 1 1 calc R U . . .
C10 C 0.73840(10) 0.0275(2) 0.71928(10) 0.0405(4) Uani 1 1 d . . . . .
H10A H 0.742705 -0.063102 0.74874 0.049 Uiso 1 1 calc R U . . .
H10B H 0.765898 0.108921 0.753398 0.049 Uiso 1 1 calc R U . . .
C11 C 0.65778(10) 0.0721(2) 0.68087(10) 0.0418(4) Uani 1 1 d . . . . .
H11A H 0.652308 0.159414 0.649061 0.05 Uiso 1 1 calc R U . . .
H11B H 0.628992 -0.011781 0.649539 0.05 Uiso 1 1 calc R U . . .
C12 C 0.62669(10) 0.1117(2) 0.73314(10) 0.0404(4) Uani 1 1 d . . . . .
H12A H 0.657283 0.192576 0.765579 0.049 Uiso 1 1 calc R U . . .
H12B H 0.631576 0.022992 0.763939 0.049 Uiso 1 1 calc R U . . .
C13 C 0.54732(10) 0.1620(2) 0.69937(10) 0.0416(4) Uani 1 1 d . . . . .
H13A H 0.540982 0.244578 0.664848 0.05 Uiso 1 1 calc R U . . .
H13B H 0.515833 0.077625 0.67115 0.05 Uiso 1 1 calc R U . . .
C14 C 0.52100(11) 0.2148(2) 0.75360(11) 0.0463(4) Uani 1 1 d . . . . .
H14A H 0.534101 0.137841 0.792112 0.056 Uiso 1 1 calc R U . . .
H14B H 0.548029 0.307594 0.776926 0.056 Uiso 1 1 calc R U . . .
C15 C 0.43986(12) 0.2459(3) 0.72298(12) 0.0563(5) Uani 1 1 d . . . . .
H15A H 0.425656 0.319929 0.683755 0.084 Uiso 1 1 calc R U . . .
H15B H 0.428692 0.285233 0.7615 0.084 Uiso 1 1 calc R U . . .
H15C H 0.412342 0.152832 0.703719 0.084 Uiso 1 1 calc R U . . .
C16 C 0.59424(9) 0.5496(2) 0.60815(10) 0.0364(4) Uani 1 1 d . . . . .
H16 H 0.619298 0.465414 0.636904 0.044 Uiso 1 1 calc R U . . .
C17 C 0.52531(10) 0.5836(2) 0.60195(11) 0.0406(4) Uani 1 1 d . . . . .
H17 H 0.504017 0.525257 0.626349 0.049 Uiso 1 1 calc R U . . .
C18 C 0.48795(10) 0.7049(2) 0.55934(12) 0.0442(4) Uani 1 1 d . . . . .
H18 H 0.440745 0.732261 0.554483 0.053 Uiso 1 1 calc R U . . .
C19 C 0.52054(9) 0.78529(17) 0.52407(10) 0.0342(3) Uani 1 1 d . . . . .
H19 H 0.495725 0.867503 0.493545 0.041 Uiso 1 1 calc R U . . .
C20 C 0.59045(7) 0.74349(15) 0.53412(8) 0.0231(3) Uani 1 1 d . . . . .
C21 C 0.62664(7) 0.82914(15) 0.49782(8) 0.0225(3) Uani 1 1 d . . . . .
C22 C 0.69692(8) 0.89413(14) 0.44752(8) 0.0230(3) Uani 1 1 d . . . . .
C23 C 0.75077(8) 0.88176(16) 0.41646(9) 0.0281(3) Uani 1 1 d . . . . .
H23A H 0.739062 0.791399 0.385284 0.034 Uiso 1 1 calc R U . . .
H23B H 0.800846 0.868767 0.456735 0.034 Uiso 1 1 calc R U . . .
C24 C 0.75024(9) 1.01855(17) 0.37164(9) 0.0324(3) Uani 1 1 d . . . . .
H24A H 0.764743 1.108012 0.403529 0.039 Uiso 1 1 calc R U . . .
H24B H 0.69953 1.034986 0.333109 0.039 Uiso 1 1 calc R U . . .
C26 C 0.80215(10) 1.00239(19) 0.33630(10) 0.0365(4) Uani 1 1 d . . . . .
H26A H 0.808753 1.101699 0.318486 0.044 Uiso 1 1 calc R U . . .
H26B H 0.850906 0.968283 0.373456 0.044 Uiso 1 1 calc R U . . .
C27 C 0.77376(11) 0.8922(2) 0.27329(10) 0.0460(4) Uani 1 1 d . . . . .
H27A H 0.722122 0.91806 0.23994 0.055 Uiso 1 1 calc R U . . .
H27B H 0.77387 0.79041 0.29255 0.055 Uiso 1 1 calc R U . . .
C29 C 0.81854(11) 0.8892(2) 0.22972(10) 0.0441(4) Uani 1 1 d . . . . .
H29A H 0.790375 0.832918 0.184034 0.053 Uiso 1 1 calc R U . . .
H29B H 0.824305 0.993301 0.216332 0.053 Uiso 1 1 calc R U . . .
C30 C 0.89394(11) 0.8194(2) 0.26939(10) 0.0456(4) Uani 1 1 d . . . . .
H30A H 0.888625 0.719464 0.287522 0.055 Uiso 1 1 calc R U . . .
H30B H 0.923965 0.882162 0.312211 0.055 Uiso 1 1 calc R U . . .
C31 C 0.93515(11) 0.8012(2) 0.22345(11) 0.0454(4) Uani 1 1 d . . . . .
H31A H 0.905171 0.737829 0.180856 0.054 Uiso 1 1 calc R U . . .
H31B H 0.939858 0.901098 0.204898 0.054 Uiso 1 1 calc R U . . .
C32 C 1.01013(13) 0.7336(3) 0.26202(13) 0.0652(6) Uani 1 1 d . . . . .
H32A H 1.040608 0.795435 0.304271 0.098 Uiso 1 1 calc R U . . .
H32B H 1.032854 0.728809 0.228822 0.098 Uiso 1 1 calc R U . . .
H32C H 1.006118 0.632194 0.278281 0.098 Uiso 1 1 calc R U . . .
C33 C 0.72106(7) 0.63704(13) 0.50098(7) 0.0187(2) Uani 1 1 d . . . . .
C34 C 0.68524(7) 0.50850(14) 0.46440(8) 0.0224(3) Uani 1 1 d . . . . .
H34 H 0.635543 0.513698 0.428229 0.027 Uiso 1 1 calc R U . . .
C35 C 0.72210(7) 0.37192(14) 0.48071(7) 0.0224(3) Uani 1 1 d . . . . .
H35 H 0.697871 0.282676 0.456655 0.027 Uiso 1 1 calc R U . . .
C36 C 0.79491(7) 0.36876(13) 0.53276(7) 0.0190(2) Uani 1 1 d . . . . .
C37 C 0.83088(7) 0.49685(14) 0.56949(8) 0.0218(3) Uani 1 1 d . . . . .
H37 H 0.880691 0.491688 0.605396 0.026 Uiso 1 1 calc R U . . .
C38 C 0.79367(7) 0.63326(14) 0.55350(7) 0.0219(3) Uani 1 1 d . . . . .
H38 H 0.817654 0.722178 0.578178 0.026 Uiso 1 1 calc R U . . .
N1 N 0.87598(7) 0.37471(15) 0.44837(7) 0.0327(3) Uani 1 1 d . . . . .
N2 N 0.90791(7) 0.04096(14) 0.55738(8) 0.0316(3) Uani 1 1 d . . . . .
N3 N 0.86765(8) 0.00104(13) 0.59461(8) 0.0323(3) Uani 1 1 d . . . . .
N4 N 0.83366(6) 0.22797(12) 0.54940(6) 0.0213(2) Uani 1 1 d . . . . .
N5 N 0.62782(7) 0.62809(15) 0.57605(7) 0.0308(3) Uani 1 1 d . . . . .
N6 N 0.60873(7) 0.96700(13) 0.47343(7) 0.0278(3) Uani 1 1 d . . . . .
N7 N 0.65339(7) 1.00800(13) 0.44097(7) 0.0281(3) Uani 1 1 d . . . . .
N8 N 0.68298(6) 0.77816(12) 0.48358(6) 0.0202(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'
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
N1 C1 C2 123.66(16) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C3 C2 C1 118.47(17) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 119.06(16) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 118.52(16) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 123.22(15) . . ?
N1 C5 C6 116.55(12) . . ?
C4 C5 C6 120.23(14) . . ?
N2 C6 N4 109.82(13) . . ?
N2 C6 C5 124.60(12) . . ?
N4 C6 C5 125.55(12) . . ?
N3 C7 N4 110.28(13) . . ?
N3 C7 C8 127.38(13) . . ?
N4 C7 C8 122.27(12) . . ?
C7 C8 C9 113.85(13) . . ?
C7 C8 H8A 108.8 . . ?
C9 C8 H8A 108.8 . . ?
C7 C8 H8B 108.8 . . ?
C9 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C8 C9 C10 112.83(14) . . ?
C8 C9 H9A 109 . . ?
C10 C9 H9A 109 . . ?
C8 C9 H9B 109 . . ?
C10 C9 H9B 109 . . ?
H9A C9 H9B 107.8 . . ?
C11 C10 C9 116.44(15) . . ?
C11 C10 H10A 108.2 . . ?
C9 C10 H10A 108.2 . . ?
C11 C10 H10B 108.2 . . ?
C9 C10 H10B 108.2 . . ?
H10A C10 H10B 107.3 . . ?
C12 C11 C10 112.80(15) . . ?
C12 C11 H11A 109 . . ?
C10 C11 H11A 109 . . ?
C12 C11 H11B 109 . . ?
C10 C11 H11B 109 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 C13 116.22(15) . . ?
C11 C12 H12A 108.2 . . ?
C13 C12 H12A 108.2 . . ?
C11 C12 H12B 108.2 . . ?
C13 C12 H12B 108.2 . . ?
H12A C12 H12B 107.4 . . ?
C14 C13 C12 114.23(15) . . ?
C14 C13 H13A 108.7 . . ?
C12 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C12 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C15 C14 C13 115.55(17) . . ?
C15 C14 H14A 108.4 . . ?
C13 C14 H14A 108.4 . . ?
C15 C14 H14B 108.4 . . ?
C13 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N5 C16 C17 123.87(15) . . ?
N5 C16 H16 118.1 . . ?
C17 C16 H16 118.1 . . ?
C16 C17 C18 118.46(16) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
C19 C18 C17 118.80(15) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C18 C19 C20 118.65(15) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
N5 C20 C19 123.31(14) . . ?
N5 C20 C21 117.19(12) . . ?
C19 C20 C21 119.51(13) . . ?
N6 C21 N8 109.98(12) . . ?
N6 C21 C20 124.20(12) . . ?
N8 C21 C20 125.82(12) . . ?
N7 C22 N8 110.27(12) . . ?
N7 C22 C23 126.87(12) . . ?
N8 C22 C23 122.71(12) . . ?
C22 C23 C24 112.88(12) . . ?
C22 C23 H23A 109 . . ?
C24 C23 H23A 109 . . ?
C22 C23 H23B 109 . . ?
C24 C23 H23B 109 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 C26 112.96(13) . . ?
C23 C24 H24A 109 . . ?
C26 C24 H24A 109 . . ?
C23 C24 H24B 109 . . ?
C26 C24 H24B 109 . . ?
H24A C24 H24B 107.8 . . ?
C27 C26 C24 112.67(14) . . ?
C27 C26 H26A 109.1 . . ?
C24 C26 H26A 109.1 . . ?
C27 C26 H26B 109.1 . . ?
C24 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
C26 C27 C29 114.21(16) . . ?
C26 C27 H27A 108.7 . . ?
C29 C27 H27A 108.7 . . ?
C26 C27 H27B 108.7 . . ?
C29 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C30 C29 C27 114.47(16) . . ?
C30 C29 H29A 108.6 . . ?
C27 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
C27 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 C31 114.47(15) . . ?
C29 C30 H30A 108.6 . . ?
C31 C30 H30A 108.6 . . ?
C29 C30 H30B 108.6 . . ?
C31 C30 H30B 108.6 . . ?
H30A C30 H30B 107.6 . . ?
C32 C31 C30 115.20(17) . . ?
C32 C31 H31A 108.5 . . ?
C30 C31 H31A 108.5 . . ?
C32 C31 H31B 108.5 . . ?
C30 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C34 121.38(11) . . ?
C38 C33 N8 118.86(11) . . ?
C34 C33 N8 119.75(11) . . ?
C33 C34 C35 119.91(12) . . ?
C33 C34 H34 120 . . ?
C35 C34 H34 120 . . ?
C36 C35 C34 118.56(12) . . ?
C36 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?
C37 C36 C35 121.71(11) . . ?
C37 C36 N4 119.41(11) . . ?
C35 C36 N4 118.87(11) . . ?
C36 C37 C38 119.61(12) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C33 C38 C37 118.81(12) . . ?
C33 C38 H38 120.6 . . ?
C37 C38 H38 120.6 . . ?
C5 N1 C1 117.03(14) . . ?
C6 N2 N3 107.63(11) . . ?
C7 N3 N2 107.27(12) . . ?
C7 N4 C6 104.99(11) . . ?
C7 N4 C36 125.31(11) . . ?
C6 N4 C36 129.70(11) . . ?
C16 N5 C20 116.88(13) . . ?
C21 N6 N7 107.42(11) . . ?
C22 N7 N6 107.46(11) . . ?
C22 N8 C21 104.86(10) . . ?
C22 N8 C33 125.21(11) . . ?
C21 N8 C33 129.93(11) . . ?
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
C1 N1 1.338(2) . ?
C1 C2 1.384(2) . ?
C1 H1 0.95 . ?
C2 C3 1.377(3) . ?
C2 H2 0.95 . ?
C3 C4 1.380(3) . ?
C3 H3 0.95 . ?
C4 C5 1.391(2) . ?
C4 H4 0.95 . ?
C5 N1 1.3363(19) . ?
C5 C6 1.472(2) . ?
C6 N2 1.3161(18) . ?
C6 N4 1.3777(17) . ?
C7 N3 1.3154(18) . ?
C7 N4 1.3717(17) . ?
C7 C8 1.491(2) . ?
C8 C9 1.518(2) . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C9 C10 1.522(2) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 C11 1.519(3) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C11 C12 1.510(2) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 C13 1.510(3) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 C14 1.510(3) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 C15 1.503(3) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 N5 1.338(2) . ?
C16 C17 1.381(2) . ?
C16 H16 0.95 . ?
C17 C18 1.385(3) . ?
C17 H17 0.95 . ?
C18 C19 1.380(2) . ?
C18 H18 0.95 . ?
C19 C20 1.3907(19) . ?
C19 H19 0.95 . ?
C20 N5 1.3391(18) . ?
C20 C21 1.4724(19) . ?
C21 N6 1.3162(17) . ?
C21 N8 1.3782(17) . ?
C22 N7 1.3131(17) . ?
C22 N8 1.3731(17) . ?
C22 C23 1.496(2) . ?
C23 C24 1.525(2) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C24 C26 1.530(2) . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C26 C27 1.519(3) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 C29 1.534(3) . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C29 C30 1.510(3) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 C31 1.523(3) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C31 C32 1.494(3) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 C38 1.3848(18) . ?
C33 C34 1.3855(18) . ?
C33 N8 1.4363(15) . ?
C34 C35 1.3901(17) . ?
C34 H34 0.95 . ?
C35 C36 1.3847(18) . ?
C35 H35 0.95 . ?
C36 C37 1.3839(18) . ?
C36 N4 1.4396(15) . ?
C37 C38 1.3918(17) . ?
C37 H37 0.95 . ?
C38 H38 0.95 . ?
N2 N3 1.3919(19) . ?
N6 N7 1.3927(18) . ?
