#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:55:32 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266090 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/70/7707061.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_7707061
loop_
_publ_author_name
'Nishimura, Tsubasa'
'Sakurai, Takahiro'
'Shinokubo, Hiroshi'
'Miyake, Yoshihiro'
_publ_section_title
;
 Iron hexamesityl-5,15-diazaporphyrin: synthesis, structure and catalytic
 use for direct oxidation of sp³ C-H bonds.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6343
_journal_page_last               6348
_journal_paper_doi               10.1039/d1dt00893e
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C72 H72 N6'
_chemical_formula_sum            'C72 H72 N6'
_chemical_formula_weight         1021.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2021-04-03 deposited with the CCDC.	2021-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.738(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.9069(11)
_cell_length_b                   12.6916(2)
_cell_length_c                   16.8395(6)
_cell_measurement_reflns_used    16324
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      30.8040
_cell_measurement_theta_min      1.8040
_cell_volume                     5882.0(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics
'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_computing_publication_material
'Yadokari-XG 2011 (Wakita,Nemoto et al., 2011)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.788
_diffrn_measurement_device_type  'Bruker APEX-III CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.788
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42922
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.788
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.216
_diffrn_reflns_theta_min         2.421
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_description       prism
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         7542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0623
_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)+(0.0890P)²+12.0673P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.2190
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5875
_reflns_number_total             7542
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00893e2.cif
_cod_data_source_block           2071242tsrev
_cod_depositor_comments
'Adding full bibliography for 7707061--7707063.cif.'
_cod_original_cell_volume        5882.0(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7707061
_shelx_shelxl_version_number     2018/1
_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   0.983
_shelx_estimated_absorpt_t_max   0.992
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
N1 N 0.71351(6) 0.68659(14) 0.64035(12) 0.0187(3) Uani 1 1 d . . . . .
N2 N 0.68623(6) 0.75432(14) 0.48099(12) 0.0194(3) Uani 1 1 d . . . . .
H1A H 0.713606 0.754909 0.486199 0.023 Uiso 0.56(4) 1 calc R U P A 1
N3 N 0.78340(6) 0.69415(14) 0.63535(12) 0.0195(3) Uani 1 1 d . . . . .
H1B H 0.770266 0.720538 0.576611 0.023 Uiso 0.44(4) 1 calc R U P A 2
C1 C 0.64178(7) 0.78524(16) 0.40125(14) 0.0196(4) Uani 1 1 d . . . . .
C2 C 0.60619(7) 0.77074(16) 0.42141(15) 0.0198(4) Uani 1 1 d . . . . .
H2 H 0.572423 0.785568 0.378103 0.024 Uiso 1 1 calc R U . . .
C3 C 0.62998(7) 0.73185(16) 0.51410(14) 0.0185(4) Uani 1 1 d . . . . .
C4 C 0.68060(7) 0.72239(16) 0.55106(14) 0.0188(4) Uani 1 1 d . . . . .
C5 C 0.76007(7) 0.67368(16) 0.67772(14) 0.0172(4) Uani 1 1 d . . . . .
C6 C 0.79460(7) 0.63173(16) 0.77638(14) 0.0188(4) Uani 1 1 d . . . . .
C7 C 0.83769(7) 0.62658(16) 0.78913(14) 0.0191(4) Uani 1 1 d . . . . .
H3 H 0.867305 0.601457 0.845904 0.023 Uiso 1 1 calc R U . . .
C8 C 0.83102(7) 0.66600(16) 0.70121(14) 0.0187(4) Uani 1 1 d . . . . .
C9 C 0.63293(7) 0.82590(16) 0.31454(14) 0.0190(4) Uani 1 1 d . . . . .
C10 C 0.61112(7) 0.70042(16) 0.57094(14) 0.0197(4) Uani 1 1 d . . . . .
C11 C 0.57867(8) 0.61551(17) 0.53980(16) 0.0233(4) Uani 1 1 d . . . . .
C12 C 0.56215(9) 0.58653(19) 0.59546(18) 0.0305(5) Uani 1 1 d . . . . .
H4 H 0.540134 0.529201 0.574187 0.037 Uiso 1 1 calc R U . . .
C13 C 0.57681(10) 0.6387(2) 0.68077(19) 0.0364(6) Uani 1 1 d . . . . .
C14 C 0.60903(9) 0.7217(2) 0.71045(18) 0.0330(5) Uani 1 1 d . . . . .
H5 H 0.619386 0.758248 0.768862 0.040 Uiso 1 1 calc R U . . .
C15 C 0.62678(8) 0.75348(18) 0.65795(16) 0.0241(4) Uani 1 1 d . . . . .
C16 C 0.56194(10) 0.5548(2) 0.4482(2) 0.0373(6) Uani 1 1 d . . . . .
H6 H 0.546937 0.488491 0.447473 0.056 Uiso 1 1 calc R U . . .
H7 H 0.589874 0.539653 0.446783 0.056 Uiso 1 1 calc R U . . .
H8 H 0.538130 0.596833 0.390675 0.056 Uiso 1 1 calc R U . . .
C17 C 0.55890(15) 0.6053(3) 0.7411(3) 0.0648(11) Uani 1 1 d . . . . .
H9A H 0.573150 0.651293 0.798413 0.097 Uiso 0.47(5) 1 calc R U P . .
H10A H 0.523406 0.610869 0.701265 0.097 Uiso 0.47(5) 1 calc R U P . .
H11A H 0.568584 0.532241 0.762630 0.097 Uiso 0.47(5) 1 calc R U P . .
H9B H 0.536943 0.544976 0.709792 0.097 Uiso 0.53(5) 1 calc R U P . .
H10B H 0.586687 0.585400 0.806941 0.097 Uiso 0.53(5) 1 calc R U P . .
H11B H 0.541510 0.664028 0.745575 0.097 Uiso 0.53(5) 1 calc R U P . .
C18 C 0.66336(8) 0.84175(19) 0.69842(17) 0.0290(5) Uani 1 1 d . . . . .
H12 H 0.655898 0.893046 0.731394 0.044 Uiso 1 1 calc R U . . .
H13 H 0.661957 0.876460 0.644832 0.044 Uiso 1 1 calc R U . . .
H14 H 0.696025 0.813150 0.745351 0.044 Uiso 1 1 calc R U . . .
C19 C 0.78188(7) 0.60828(16) 0.84566(14) 0.0199(4) Uani 1 1 d . . . . .
C20 C 0.74637(8) 0.53306(17) 0.82286(15) 0.0225(4) Uani 1 1 d . . . . .
C21 C 0.73387(9) 0.51759(19) 0.88781(17) 0.0273(5) Uani 1 1 d . . . . .
H15 H 0.710619 0.465052 0.873526 0.033 Uiso 1 1 calc R U . . .
C22 C 0.75447(8) 0.57682(19) 0.97246(16) 0.0272(5) Uani 1 1 d . . . . .
C23 C 0.78925(8) 0.65112(18) 0.99329(15) 0.0251(4) Uani 1 1 d . . . . .
H16 H 0.803341 0.692701 1.050729 0.030 Uiso 1 1 calc R U . . .
C24 C 0.80427(8) 0.66692(18) 0.93273(15) 0.0235(4) Uani 1 1 d . . . . .
C25 C 0.72125(8) 0.46585(19) 0.73207(16) 0.0272(5) Uani 1 1 d . . . . .
H17 H 0.714952 0.395801 0.746894 0.041 Uiso 1 1 calc R U . . .
H18 H 0.742042 0.459187 0.709550 0.041 Uiso 1 1 calc R U . . .
H19 H 0.690403 0.498822 0.680700 0.041 Uiso 1 1 calc R U . . .
C26 C 0.74071(10) 0.5591(2) 1.04147(19) 0.0352(6) Uani 1 1 d . . . . .
H20 H 0.766725 0.520365 1.099001 0.053 Uiso 1 1 calc R U . . .
H21 H 0.710550 0.518222 1.008446 0.053 Uiso 1 1 calc R U . . .
H22 H 0.735878 0.627249 1.062019 0.053 Uiso 1 1 calc R U . . .
C27 C 0.84374(8) 0.7465(2) 0.96289(16) 0.0288(5) Uani 1 1 d . . . . .
H23 H 0.849391 0.788907 1.017269 0.043 Uiso 1 1 calc R U . . .
H24 H 0.833729 0.792533 0.907368 0.043 Uiso 1 1 calc R U . . .
H25 H 0.873749 0.709664 0.983629 0.043 Uiso 1 1 calc R U . . .
C28 C 0.58286(7) 0.86455(17) 0.23624(14) 0.0206(4) Uani 1 1 d . . . . .
C29 C 0.56825(7) 0.96403(17) 0.24605(15) 0.0221(4) Uani 1 1 d . . . . .
C30 C 0.52231(8) 1.00125(18) 0.17097(15) 0.0241(4) Uani 1 1 d . . . . .
H26 H 0.512405 1.068811 0.177433 0.029 Uiso 1 1 calc R U . . .
C31 C 0.49064(7) 0.94277(18) 0.08718(15) 0.0239(4) Uani 1 1 d . . . . .
C32 C 0.50568(7) 0.84368(18) 0.07949(15) 0.0247(4) Uani 1 1 d . . . . .
H27 H 0.484310 0.802484 0.022747 0.030 Uiso 1 1 calc R U . . .
C33 C 0.55115(7) 0.80311(18) 0.15256(15) 0.0230(4) Uani 1 1 d . . . . .
C34 C 0.60164(8) 1.0314(2) 0.33446(16) 0.0291(5) Uani 1 1 d . . . . .
H28 H 0.609267 0.995030 0.393210 0.044 Uiso 1 1 calc R U . . .
H29 H 0.585698 1.098689 0.327491 0.044 Uiso 1 1 calc R U . . .
H30 H 0.631716 1.044528 0.340279 0.044 Uiso 1 1 calc R U . . .
C35 C 0.44185(8) 0.9858(2) 0.00572(16) 0.0281(5) Uani 1 1 d . . . . .
H31 H 0.416121 0.945733 0.002050 0.042 Uiso 1 1 calc R U . . .
H32 H 0.438029 0.979567 -0.056441 0.042 Uiso 1 1 calc R U . . .
H33 H 0.439634 1.060101 0.018526 0.042 Uiso 1 1 calc R U . . .
C36 C 0.56582(9) 0.6956(2) 0.14016(18) 0.0330(5) Uani 1 1 d . . . . .
H34 H 0.537739 0.661088 0.082596 0.049 Uiso 1 1 calc R U . . .
H35 H 0.577443 0.652976 0.198452 0.049 Uiso 1 1 calc R U . . .
H36 H 0.591818 0.703027 0.131355 0.049 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
C5 N1 C4 124.21(18) . . ?
C4 N2 C1 107.74(16) . . ?
C4 N2 H1A 126.1 . . ?
C1 N2 H1A 126.1 . . ?
C5 N3 C8 107.25(16) . . ?
C5 N3 H1B 126.4 . . ?
C8 N3 H1B 126.4 . . ?
N2 C1 C9 124.79(18) . . ?
N2 C1 C2 109.04(17) . . ?
C9 C1 C2 126.17(18) . . ?
C3 C2 C1 107.36(17) . . ?
C3 C2 H2 126.3 . . ?
C1 C2 H2 126.3 . . ?
C2 C3 C4 106.38(17) . . ?
C2 C3 C10 130.27(18) . . ?
C4 C3 C10 123.33(17) . . ?
N1 C4 N2 129.35(18) . . ?
N1 C4 C3 121.17(18) . . ?
N2 C4 C3 109.47(17) . . ?
N1 C5 N3 128.47(18) . . ?
N1 C5 C6 121.71(18) . . ?
N3 C5 C6 109.82(16) . . ?
C7 C6 C5 105.80(17) . . ?
C7 C6 C19 130.34(18) . . ?
C5 C6 C19 123.75(17) . . ?
C6 C7 C8 108.20(17) . . ?
C6 C7 H3 125.9 . . ?
C8 C7 H3 125.9 . . ?
N3 C8 C9 125.15(18) . 7_666 ?
N3 C8 C7 108.92(17) . . ?
C9 C8 C7 125.93(18) 7_666 . ?
C8 C9 C1 122.96(18) 7_666 . ?
C8 C9 C28 118.41(17) 7_666 . ?
C1 C9 C28 118.62(18) . . ?
C11 C10 C15 119.58(19) . . ?
C11 C10 C3 120.29(18) . . ?
C15 C10 C3 120.10(18) . . ?
C12 C11 C10 119.1(2) . . ?
C12 C11 C16 119.7(2) . . ?
C10 C11 C16 121.23(19) . . ?
C13 C12 C11 122.0(2) . . ?
C13 C12 H4 119.0 . . ?
C11 C12 H4 119.0 . . ?
C12 C13 C14 117.9(2) . . ?
C12 C13 C17 121.3(2) . . ?
C14 C13 C17 120.7(2) . . ?
C13 C14 C15 122.4(2) . . ?
C13 C14 H5 118.8 . . ?
C15 C14 H5 118.8 . . ?
C14 C15 C10 119.0(2) . . ?
C14 C15 C18 118.5(2) . . ?
C10 C15 C18 122.54(19) . . ?
C11 C16 H6 109.5 . . ?
C11 C16 H7 109.5 . . ?
H6 C16 H7 109.5 . . ?
C11 C16 H8 109.5 . . ?
H6 C16 H8 109.5 . . ?
H7 C16 H8 109.5 . . ?
C13 C17 H9A 109.5 . . ?
C13 C17 H10A 109.5 . . ?
H9A C17 H10A 109.5 . . ?
C13 C17 H11A 109.5 . . ?
H9A C17 H11A 109.5 . . ?
H10A C17 H11A 109.5 . . ?
H9B C17 H10B 109.5 . . ?
H9B C17 H11B 109.5 . . ?
H10B C17 H11B 109.5 . . ?
C15 C18 H12 109.5 . . ?
C15 C18 H13 109.5 . . ?
H12 C18 H13 109.5 . . ?
C15 C18 H14 109.5 . . ?
H12 C18 H14 109.5 . . ?
H13 C18 H14 109.5 . . ?
C20 C19 C24 119.98(18) . . ?
C20 C19 C6 121.05(18) . . ?
C24 C19 C6 118.89(19) . . ?
C21 C20 C19 119.0(2) . . ?
C21 C20 C25 117.7(2) . . ?
C19 C20 C25 123.32(18) . . ?
C22 C21 C20 121.8(2) . . ?
C22 C21 H15 119.1 . . ?
C20 C21 H15 119.1 . . ?
C21 C22 C23 118.2(2) . . ?
C21 C22 C26 121.1(2) . . ?
C23 C22 C26 120.6(2) . . ?
C22 C23 C24 122.2(2) . . ?
C22 C23 H16 118.9 . . ?
C24 C23 H16 118.9 . . ?
C23 C24 C19 118.7(2) . . ?
C23 C24 C27 118.8(2) . . ?
C19 C24 C27 122.53(19) . . ?
C20 C25 H17 109.5 . . ?
C20 C25 H18 109.5 . . ?
H17 C25 H18 109.5 . . ?
C20 C25 H19 109.5 . . ?
H17 C25 H19 109.5 . . ?
H18 C25 H19 109.5 . . ?
C22 C26 H20 109.5 . . ?
C22 C26 H21 109.5 . . ?
H20 C26 H21 109.5 . . ?
C22 C26 H22 109.5 . . ?
H20 C26 H22 109.5 . . ?
H21 C26 H22 109.5 . . ?
C24 C27 H23 109.5 . . ?
C24 C27 H24 109.5 . . ?
H23 C27 H24 109.5 . . ?
C24 C27 H25 109.5 . . ?
H23 C27 H25 109.5 . . ?
H24 C27 H25 109.5 . . ?
C29 C28 C33 120.10(19) . . ?
C29 C28 C9 119.22(18) . . ?
C33 C28 C9 120.66(19) . . ?
C30 C29 C28 118.9(2) . . ?
C30 C29 C34 120.1(2) . . ?
C28 C29 C34 121.06(19) . . ?
C31 C30 C29 122.1(2) . . ?
C31 C30 H26 118.9 . . ?
C29 C30 H26 118.9 . . ?
C30 C31 C32 118.05(19) . . ?
C30 C31 C35 121.2(2) . . ?
C32 C31 C35 120.7(2) . . ?
C31 C32 C33 121.9(2) . . ?
C31 C32 H27 119.0 . . ?
C33 C32 H27 119.0 . . ?
C32 C33 C28 118.9(2) . . ?
C32 C33 C36 119.8(2) . . ?
C28 C33 C36 121.27(19) . . ?
C29 C34 H28 109.5 . . ?
C29 C34 H29 109.5 . . ?
H28 C34 H29 109.5 . . ?
C29 C34 H30 109.5 . . ?
H28 C34 H30 109.5 . . ?
H29 C34 H30 109.5 . . ?
C31 C35 H31 109.5 . . ?
C31 C35 H32 109.5 . . ?
H31 C35 H32 109.5 . . ?
C31 C35 H33 109.5 . . ?
H31 C35 H33 109.5 . . ?
H32 C35 H33 109.5 . . ?
C33 C36 H34 109.5 . . ?
C33 C36 H35 109.5 . . ?
H34 C36 H35 109.5 . . ?
C33 C36 H36 109.5 . . ?
H34 C36 H36 109.5 . . ?
H35 C36 H36 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
N1 C5 1.325(2) . ?
N1 C4 1.324(2) . ?
N2 C4 1.362(3) . ?
N2 C1 1.365(2) . ?
N2 H1A 0.8800 . ?
N3 C5 1.364(3) . ?
N3 C8 1.368(2) . ?
N3 H1B 0.8800 . ?
C1 C9 1.406(3) . ?
C1 C2 1.444(3) . ?
C2 C3 1.364(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.449(3) . ?
C3 C10 1.483(3) . ?
C5 C6 1.464(3) . ?
C6 C7 1.349(3) . ?
C6 C19 1.491(3) . ?
C7 C8 1.450(3) . ?
C7 H3 0.9500 . ?
C8 C9 1.398(3) 7_666 ?
C9 C28 1.499(3) . ?
C10 C11 1.405(3) . ?
C10 C15 1.405(3) . ?
C11 C12 1.393(3) . ?
C11 C16 1.508(3) . ?
C12 C13 1.384(4) . ?
C12 H4 0.9500 . ?
C13 C14 1.384(4) . ?
C13 C17 1.517(3) . ?
C14 C15 1.388(3) . ?
C14 H5 0.9500 . ?
C15 C18 1.507(3) . ?
C16 H6 0.9800 . ?
C16 H7 0.9800 . ?
C16 H8 0.9800 . ?
C17 H9A 0.9800 . ?
C17 H10A 0.9800 . ?
C17 H11A 0.9800 . ?
C17 H9B 0.9800 . ?
C17 H10B 0.9800 . ?
C17 H11B 0.9800 . ?
C18 H12 0.9800 . ?
C18 H13 0.9800 . ?
C18 H14 0.9800 . ?
C19 C20 1.403(3) . ?
C19 C24 1.407(3) . ?
C20 C21 1.399(3) . ?
C20 C25 1.507(3) . ?
C21 C22 1.386(3) . ?
C21 H15 0.9500 . ?
C22 C23 1.386(3) . ?
C22 C26 1.501(3) . ?
C23 C24 1.395(3) . ?
C23 H16 0.9500 . ?
C24 C27 1.508(3) . ?
C25 H17 0.9800 . ?
C25 H18 0.9800 . ?
C25 H19 0.9800 . ?
C26 H20 0.9800 . ?
C26 H21 0.9800 . ?
C26 H22 0.9800 . ?
C27 H23 0.9800 . ?
C27 H24 0.9800 . ?
C27 H25 0.9800 . ?
C28 C29 1.401(3) . ?
C28 C33 1.407(3) . ?
C29 C30 1.396(3) . ?
C29 C34 1.504(3) . ?
C30 C31 1.387(3) . ?
C30 H26 0.9500 . ?
C31 C32 1.391(3) . ?
C31 C35 1.505(3) . ?
C32 C33 1.393(3) . ?
C32 H27 0.9500 . ?
C33 C36 1.508(3) . ?
C34 H28 0.9800 . ?
C34 H29 0.9800 . ?
C34 H30 0.9800 . ?
C35 H31 0.9800 . ?
C35 H32 0.9800 . ?
C35 H33 0.9800 . ?
C36 H34 0.9800 . ?
C36 H35 0.9800 . ?
C36 H36 0.9800 . ?
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
C4 N2 C1 C9 178.3(2) . . . . ?
C4 N2 C1 C2 -0.8(2) . . . . ?
N2 C1 C2 C3 0.5(2) . . . . ?
C9 C1 C2 C3 -178.6(2) . . . . ?
C1 C2 C3 C4 0.0(2) . . . . ?
C1 C2 C3 C10 -178.4(2) . . . . ?
C5 N1 C4 N2 -1.2(3) . . . . ?
C5 N1 C4 C3 178.35(19) . . . . ?
C1 N2 C4 N1 -179.6(2) . . . . ?
C1 N2 C4 C3 0.8(2) . . . . ?
C2 C3 C4 N1 179.88(19) . . . . ?
C10 C3 C4 N1 -1.6(3) . . . . ?
C2 C3 C4 N2 -0.5(2) . . . . ?
C10 C3 C4 N2 178.05(18) . . . . ?
C4 N1 C5 N3 0.6(3) . . . . ?
C4 N1 C5 C6 -178.76(19) . . . . ?
C8 N3 C5 N1 -178.6(2) . . . . ?
C8 N3 C5 C6 0.9(2) . . . . ?
N1 C5 C6 C7 178.35(19) . . . . ?
N3 C5 C6 C7 -1.1(2) . . . . ?
N1 C5 C6 C19 -5.1(3) . . . . ?
N3 C5 C6 C19 175.42(18) . . . . ?
C5 C6 C7 C8 0.9(2) . . . . ?
C19 C6 C7 C8 -175.3(2) . . . . ?
C5 N3 C8 C9 179.6(2) . . . 7_666 ?
C5 N3 C8 C7 -0.3(2) . . . . ?
C6 C7 C8 N3 -0.4(2) . . . . ?
C6 C7 C8 C9 179.7(2) . . . 7_666 ?
N2 C1 C9 C8 3.4(3) . . . 7_666 ?
C2 C1 C9 C8 -177.5(2) . . . 7_666 ?
N2 C1 C9 C28 -175.16(19) . . . . ?
C2 C1 C9 C28 3.9(3) . . . . ?
C2 C3 C10 C11 64.2(3) . . . . ?
C4 C3 C10 C11 -113.9(2) . . . . ?
C2 C3 C10 C15 -117.7(3) . . . . ?
C4 C3 C10 C15 64.2(3) . . . . ?
C15 C10 C11 C12 0.8(3) . . . . ?
C3 C10 C11 C12 178.9(2) . . . . ?
C15 C10 C11 C16 -178.5(2) . . . . ?
C3 C10 C11 C16 -0.4(3) . . . . ?
C10 C11 C12 C13 -0.2(4) . . . . ?
C16 C11 C12 C13 179.2(3) . . . . ?
C11 C12 C13 C14 -0.2(4) . . . . ?
C11 C12 C13 C17 -179.3(3) . . . . ?
C12 C13 C14 C15 0.0(4) . . . . ?
C17 C13 C14 C15 179.0(3) . . . . ?
C13 C14 C15 C10 0.7(4) . . . . ?
C13 C14 C15 C18 -177.5(3) . . . . ?
C11 C10 C15 C14 -1.1(3) . . . . ?
C3 C10 C15 C14 -179.2(2) . . . . ?
C11 C10 C15 C18 177.0(2) . . . . ?
C3 C10 C15 C18 -1.1(3) . . . . ?
C7 C6 C19 C20 -122.8(3) . . . . ?
C5 C6 C19 C20 61.6(3) . . . . ?
C7 C6 C19 C24 60.6(3) . . . . ?
C5 C6 C19 C24 -115.1(2) . . . . ?
C24 C19 C20 C21 -0.1(3) . . . . ?
C6 C19 C20 C21 -176.73(19) . . . . ?
C24 C19 C20 C25 -179.00(19) . . . . ?
C6 C19 C20 C25 4.4(3) . . . . ?
C19 C20 C21 C22 2.1(3) . . . . ?
C25 C20 C21 C22 -179.0(2) . . . . ?
C20 C21 C22 C23 -1.7(3) . . . . ?
C20 C21 C22 C26 -179.9(2) . . . . ?
C21 C22 C23 C24 -0.7(3) . . . . ?
C26 C22 C23 C24 177.5(2) . . . . ?
C22 C23 C24 C19 2.6(3) . . . . ?
C22 C23 C24 C27 -177.6(2) . . . . ?
C20 C19 C24 C23 -2.2(3) . . . . ?
C6 C19 C24 C23 174.55(18) . . . . ?
C20 C19 C24 C27 178.08(19) . . . . ?
C6 C19 C24 C27 -5.2(3) . . . . ?
C8 C9 C28 C29 -100.0(2) 7_666 . . . ?
C1 C9 C28 C29 78.7(3) . . . . ?
C8 C9 C28 C33 78.5(3) 7_666 . . . ?
C1 C9 C28 C33 -102.8(2) . . . . ?
C33 C28 C29 C30 -1.1(3) . . . . ?
C9 C28 C29 C30 177.41(18) . . . . ?
C33 C28 C29 C34 -179.54(19) . . . . ?
C9 C28 C29 C34 -1.0(3) . . . . ?
C28 C29 C30 C31 0.2(3) . . . . ?
C34 C29 C30 C31 178.7(2) . . . . ?
C29 C30 C31 C32 0.5(3) . . . . ?
C29 C30 C31 C35 -178.13(19) . . . . ?
C30 C31 C32 C33 -0.4(3) . . . . ?
C35 C31 C32 C33 178.2(2) . . . . ?
C31 C32 C33 C28 -0.4(3) . . . . ?
C31 C32 C33 C36 -179.4(2) . . . . ?
C29 C28 C33 C32 1.2(3) . . . . ?
C9 C28 C33 C32 -177.29(19) . . . . ?
C29 C28 C33 C36 -179.8(2) . . . . ?
C9 C28 C33 C36 1.7(3) . . . . ?
