#------------------------------------------------------------------------------
#$Date: 2020-10-10 08:31:59 +0300 (Sat, 10 Oct 2020) $
#$Revision: 258301 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/36/2243623.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2243623
loop_
_publ_author_name
'Dias, H. V. Rasika'
'Pramanik, Abhijit'
_publ_section_title
;
 Nickel(II) carbonyl, ammonia, and acetonitrile complexes supported by a
 pyridine dipyrrolide pincer ligand
;
_journal_coeditor_code           ZL2799
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1741
_journal_page_last               1747
_journal_paper_doi               10.1107/S2056989020013341
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C41 H35 N3'
_chemical_formula_moiety         'C41 H35 N3'
_chemical_formula_sum            'C41 H35 N3'
_chemical_formula_weight         569.72
_chemical_name_common
;
2,6-Bis(3,5-di-p-tolylpyrrol-2-yl)pyridine
;
_chemical_name_systematic
;
2,6-Bis[3,5-bis(4-methylphenyl)pyrrol-2-yl]pyridine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 100.987(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8940(15)
_cell_length_b                   35.155(4)
_cell_length_c                   5.9513(6)
_cell_measurement_reflns_used    6014
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      3.02
_cell_volume                     3059.0(6)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT Bruker, 2016)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015a)
;
_computing_structure_solution
;
ShelXT (Sheldrick, 2015b)
;
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker D8 Quest with a Photon 100 CMOS detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  curved-graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            31843
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.383
_diffrn_reflns_theta_min         2.846
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.4311
_exptl_absorpt_correction_T_min  0.3408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_description       plates
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.118
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         7596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.0759
_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)+(0.0644P)²+2.7619P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1635
_refine_ls_wR_factor_ref         0.1817
_reflns_number_gt                5005
_reflns_number_total             7596
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            zl2799sup1.cif
_cod_data_source_block           pyrr2PyH2
_cod_original_cell_volume        3059.0(5)
_cod_database_code               2243623
_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   0.980
_shelx_estimated_absorpt_t_max   0.992
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1 0.31778(13) 0.41078(6) 0.3752(4) 0.0269(5) Uani d 1 . .
H H1 0.3085(17) 0.3918(8) 0.284(5) 0.023(7) Uiso d 1 . .
N N2 0.15143(12) 0.38454(5) 0.2069(3) 0.0220(4) Uani d 1 . .
N N3 0.15725(13) 0.34057(6) -0.1524(3) 0.0218(4) Uani d 1 . .
H H3 0.201(2) 0.3567(8) -0.090(5) 0.035(8) Uiso d 1 . .
C C1 0.39793(16) 0.42861(7) 0.4672(4) 0.0284(6) Uani d 1 . .
C C2 0.37801(16) 0.45430(8) 0.6255(5) 0.0309(6) Uani d 1 . .
H H2 0.420528 0.470845 0.716611 0.037 Uiso calc 1 . .
C C3 0.28267(16) 0.45185(7) 0.6295(4) 0.0268(5) Uani d 1 . .
C C4 0.24695(15) 0.42390(7) 0.4728(4) 0.0239(5) Uani d 1 . .
C C5 0.48235(16) 0.41980(7) 0.3826(5) 0.0298(6) Uani d 1 . .
C C6 0.47946(18) 0.40299(9) 0.1714(5) 0.0411(7) Uani d 1 . .
H H6 0.421944 0.397431 0.077399 0.049 Uiso calc 1 . .
C C7 0.55943(19) 0.39409(9) 0.0944(6) 0.0422(7) Uani d 1 . .
H H7 0.555510 0.382415 -0.051101 0.051 Uiso calc 1 . .
C C8 0.64462(17) 0.40191(8) 0.2254(5) 0.0339(6) Uani d 1 . .
C C9 0.64744(19) 0.41900(10) 0.4340(6) 0.0486(8) Uani d 1 . .
H H9 0.705182 0.424893 0.525887 0.058 Uiso calc 1 . .
C C10 0.56826(18) 0.42799(9) 0.5151(6) 0.0456(8) Uani d 1 . .
H H10 0.572601 0.439699 0.660598 0.055 Uiso calc 1 . .
C C11 0.73140(18) 0.39198(9) 0.1421(6) 0.0419(7) Uani d 1 . .
H H11A 0.778705 0.410843 0.199197 0.063 Uiso calc 1 . .
H H11B 0.719407 0.391943 -0.025612 0.063 Uiso calc 1 . .
H H11C 0.752380 0.366705 0.198732 0.063 Uiso calc 1 . .
C C12 0.23419(16) 0.47692(7) 0.7652(4) 0.0257(5) Uani d 1 . .
C C13 0.27181(17) 0.48578(7) 0.9915(4) 0.0304(6) Uani d 1 . .
H H13 0.329417 0.475331 1.059455 0.036 Uiso calc 1 . .
C C14 0.22680(19) 0.50962(8) 1.1203(5) 0.0327(6) Uani d 1 . .
H H14 0.253710 0.514926 1.274969 0.039 Uiso calc 1 . .
C C15 0.14287(18) 0.52581(7) 1.0254(5) 0.0299(6) Uani d 1 . .
C C16 0.10546(17) 0.51734(7) 0.7991(5) 0.0286(6) Uani d 1 . .
H H16 0.048060 0.528006 0.731306 0.034 Uiso calc 1 . .
C C17 0.15026(16) 0.49357(7) 0.6694(5) 0.0265(5) Uani d 1 . .
H H17 0.123589 0.488589 0.514138 0.032 Uiso calc 1 . .
C C18 0.0944(2) 0.55256(8) 1.1610(5) 0.0396(7) Uani d 1 . .
H H18A 0.106102 0.578898 1.120927 0.059 Uiso calc 1 . .
H H18B 0.117200 0.548580 1.324950 0.059 Uiso calc 1 . .
H H18C 0.028499 0.547566 1.125210 0.059 Uiso calc 1 . .
C C19 0.15686(15) 0.40612(7) 0.3944(4) 0.0226(5) Uani d 1 . .
C C20 0.08401(16) 0.40989(7) 0.5100(4) 0.0247(5) Uani d 1 . .
H H20 0.090314 0.424150 0.647765 0.030 Uiso calc 1 . .
C C21 0.00241(16) 0.39217(7) 0.4173(4) 0.0250(5) Uani d 1 . .
H H21 -0.048992 0.394936 0.489085 0.030 Uiso calc 1 . .
C C22 -0.00481(16) 0.37054(7) 0.2219(4) 0.0245(5) Uani d 1 . .
H H22 -0.061207 0.358902 0.155506 0.029 Uiso calc 1 . .
C C23 0.07227(15) 0.36606(6) 0.1232(4) 0.0205(5) Uani d 1 . .
C C24 0.07687(15) 0.34119(7) -0.0706(4) 0.0215(5) Uani d 1 . .
C C25 0.01808(15) 0.31582(7) -0.2046(4) 0.0217(5) Uani d 1 . .
C C26 0.06570(15) 0.30020(7) -0.3677(4) 0.0235(5) Uani d 1 . .
H H26 0.042322 0.281964 -0.481713 0.028 Uiso calc 1 . .
C C27 0.15233(15) 0.31619(7) -0.3319(4) 0.0219(5) Uani d 1 . .
C C28 -0.07829(15) 0.30748(7) -0.1857(4) 0.0220(5) Uani d 1 . .
C C29 -0.09980(16) 0.28944(7) 0.0044(4) 0.0258(5) Uani d 1 . .
H H29 -0.051897 0.280648 0.121771 0.031 Uiso calc 1 . .
C C30 -0.18999(17) 0.28401(7) 0.0264(4) 0.0279(5) Uani d 1 . .
H H30 -0.202766 0.271797 0.159191 0.033 Uiso calc 1 . .
C C31 -0.26155(16) 0.29607(7) -0.1417(5) 0.0279(6) Uani d 1 . .
C C32 -0.24067(16) 0.31310(7) -0.3364(5) 0.0300(6) Uani d 1 . .
H H32 -0.288788 0.321051 -0.455786 0.036 Uiso calc 1 . .
C C33 -0.15012(16) 0.31866(7) -0.3587(4) 0.0264(5) Uani d 1 . .
H H33 -0.137268 0.330214 -0.493386 0.032 Uiso calc 1 . .
C C34 -0.35951(18) 0.29081(9) -0.1141(6) 0.0425(7) Uani d 1 . .
H H34A -0.376282 0.311221 -0.017785 0.064 Uiso calc 1 . .
H H34B -0.365963 0.266169 -0.041886 0.064 Uiso calc 1 . .
H H34C -0.399856 0.291641 -0.264779 0.064 Uiso calc 1 . .
C C35 0.23013(15) 0.31055(7) -0.4467(4) 0.0224(5) Uani d 1 . .
C C36 0.21959(17) 0.29117(7) -0.6546(4) 0.0258(5) Uani d 1 . .
H H36 0.161229 0.281478 -0.722971 0.031 Uiso calc 1 . .
C C37 0.29340(17) 0.28587(7) -0.7625(4) 0.0274(5) Uani d 1 . .
H H37 0.284801 0.272442 -0.903541 0.033 Uiso calc 1 . .
C C38 0.38005(16) 0.29991(7) -0.6680(4) 0.0287(6) Uani d 1 . .
C C39 0.39012(16) 0.31946(8) -0.4625(5) 0.0321(6) Uani d 1 . .
H H39 0.448292 0.329511 -0.395562 0.039 Uiso calc 1 . .
C C40 0.31675(16) 0.32462(8) -0.3528(5) 0.0295(6) Uani d 1 . .
H H40 0.325632 0.337963 -0.211463 0.035 Uiso calc 1 . .
C C41 0.46052(19) 0.29329(9) -0.7846(5) 0.0396(7) Uani d 1 . .
H H41A 0.505142 0.313831 -0.744108 0.059 Uiso calc 1 . .
H H41B 0.439234 0.292851 -0.950850 0.059 Uiso calc 1 . .
H H41C 0.489307 0.268885 -0.734267 0.059 Uiso calc 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 N1 H1 . . 129.5(17) ?
C1 N1 C4 . . 111.0(2) ?
C4 N1 H1 . . 119.0(17) ?
C19 N2 C23 . . 119.21(19) ?
C24 N3 H3 . . 117.5(18) ?
C27 N3 H3 . . 130.8(18) ?
C27 N3 C24 . . 111.56(19) ?
N1 C1 C2 . . 106.8(2) ?
N1 C1 C5 . . 120.2(2) ?
C2 C1 C5 . . 132.9(2) ?
C1 C2 H2 . . 125.8 ?
C1 C2 C3 . . 108.5(2) ?
C3 C2 H2 . . 125.8 ?
C2 C3 C12 . . 124.5(2) ?
C4 C3 C2 . . 106.6(2) ?
C4 C3 C12 . . 128.7(2) ?
N1 C4 C3 . . 107.1(2) ?
N1 C4 C19 . . 116.7(2) ?
C3 C4 C19 . . 136.2(2) ?
C6 C5 C1 . . 121.3(2) ?
C6 C5 C10 . . 117.9(2) ?
C10 C5 C1 . . 120.8(2) ?
C5 C6 H6 . . 119.5 ?
C5 C6 C7 . . 121.0(3) ?
C7 C6 H6 . . 119.5 ?
C6 C7 H7 . . 119.3 ?
C8 C7 C6 . . 121.3(3) ?
C8 C7 H7 . . 119.3 ?
C7 C8 C11 . . 121.3(3) ?
C9 C8 C7 . . 117.6(2) ?
C9 C8 C11 . . 121.2(3) ?
C8 C9 H9 . . 119.0 ?
C8 C9 C10 . . 122.0(3) ?
C10 C9 H9 . . 119.0 ?
C5 C10 H10 . . 119.9 ?
C9 C10 C5 . . 120.1(3) ?
C9 C10 H10 . . 119.9 ?
C8 C11 H11A . . 109.5 ?
C8 C11 H11B . . 109.5 ?
C8 C11 H11C . . 109.5 ?
H11A C11 H11B . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C13 C12 C3 . . 121.0(2) ?
C13 C12 C17 . . 117.7(2) ?
C17 C12 C3 . . 121.3(2) ?
C12 C13 H13 . . 119.3 ?
C14 C13 C12 . . 121.4(2) ?
C14 C13 H13 . . 119.3 ?
C13 C14 H14 . . 119.6 ?
C13 C14 C15 . . 120.9(3) ?
C15 C14 H14 . . 119.6 ?
C14 C15 C18 . . 121.4(3) ?
C16 C15 C14 . . 118.0(2) ?
C16 C15 C18 . . 120.5(2) ?
C15 C16 H16 . . 119.3 ?
C15 C16 C17 . . 121.4(2) ?
C17 C16 H16 . . 119.3 ?
C12 C17 H17 . . 119.6 ?
C16 C17 C12 . . 120.7(2) ?
C16 C17 H17 . . 119.6 ?
C15 C18 H18A . . 109.5 ?
C15 C18 H18B . . 109.5 ?
C15 C18 H18C . . 109.5 ?
H18A C18 H18B . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
N2 C19 C4 . . 114.3(2) ?
N2 C19 C20 . . 122.3(2) ?
C20 C19 C4 . . 123.3(2) ?
C19 C20 H20 . . 121.1 ?
C21 C20 C19 . . 117.8(2) ?
C21 C20 H20 . . 121.1 ?
C20 C21 H21 . . 119.8 ?
C22 C21 C20 . . 120.5(2) ?
C22 C21 H21 . . 119.8 ?
C21 C22 H22 . . 120.7 ?
C21 C22 C23 . . 118.7(2) ?
C23 C22 H22 . . 120.7 ?
N2 C23 C22 . . 121.3(2) ?
N2 C23 C24 . . 114.15(19) ?
C22 C23 C24 . . 124.5(2) ?
N3 C24 C23 . . 117.7(2) ?
N3 C24 C25 . . 106.4(2) ?
C25 C24 C23 . . 135.9(2) ?
C24 C25 C26 . . 107.4(2) ?
C24 C25 C28 . . 126.4(2) ?
C26 C25 C28 . . 126.2(2) ?
C25 C26 H26 . . 126.0 ?
C27 C26 C25 . . 108.1(2) ?
C27 C26 H26 . . 126.0 ?
N3 C27 C26 . . 106.6(2) ?
N3 C27 C35 . . 121.5(2) ?
C26 C27 C35 . . 131.9(2) ?
C29 C28 C25 . . 121.8(2) ?
C29 C28 C33 . . 117.9(2) ?
C33 C28 C25 . . 120.2(2) ?
C28 C29 H29 . . 119.4 ?
C28 C29 C30 . . 121.2(2) ?
C30 C29 H29 . . 119.4 ?
C29 C30 H30 . . 119.5 ?
C31 C30 C29 . . 121.1(2) ?
C31 C30 H30 . . 119.5 ?
C30 C31 C32 . . 118.1(2) ?
C30 C31 C34 . . 120.8(2) ?
C32 C31 C34 . . 121.1(2) ?
C31 C32 H32 . . 119.5 ?
C31 C32 C33 . . 120.9(2) ?
C33 C32 H32 . . 119.5 ?
C28 C33 C32 . . 120.7(2) ?
C28 C33 H33 . . 119.6 ?
C32 C33 H33 . . 119.6 ?
C31 C34 H34A . . 109.5 ?
C31 C34 H34B . . 109.5 ?
C31 C34 H34C . . 109.5 ?
H34A C34 H34B . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C36 C35 C27 . . 120.9(2) ?
C36 C35 C40 . . 117.9(2) ?
C40 C35 C27 . . 121.2(2) ?
C35 C36 H36 . . 119.6 ?
C37 C36 C35 . . 120.7(2) ?
C37 C36 H36 . . 119.6 ?
C36 C37 H37 . . 119.4 ?
C36 C37 C38 . . 121.3(2) ?
C38 C37 H37 . . 119.4 ?
C37 C38 C41 . . 120.9(2) ?
C39 C38 C37 . . 117.9(2) ?
C39 C38 C41 . . 121.3(2) ?
C38 C39 H39 . . 119.4 ?
C38 C39 C40 . . 121.2(2) ?
C40 C39 H39 . . 119.4 ?
C35 C40 H40 . . 119.5 ?
C39 C40 C35 . . 121.1(2) ?
C39 C40 H40 . . 119.5 ?
C38 C41 H41A . . 109.5 ?
C38 C41 H41B . . 109.5 ?
C38 C41 H41C . . 109.5 ?
H41A C41 H41B . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 H1 . 0.86(3) ?
N1 C1 . 1.367(3) ?
N1 C4 . 1.377(3) ?
N2 C19 . 1.339(3) ?
N2 C23 . 1.355(3) ?
N3 H3 . 0.89(3) ?
N3 C24 . 1.376(3) ?
N3 C27 . 1.360(3) ?
C1 C2 . 1.378(4) ?
C1 C5 . 1.474(3) ?
C2 H2 . 0.9500 ?
C2 C3 . 1.427(3) ?
C3 C4 . 1.389(3) ?
C3 C12 . 1.474(3) ?
C4 C19 . 1.473(3) ?
C5 C6 . 1.382(4) ?
C5 C10 . 1.399(4) ?
C6 H6 . 0.9500 ?
C6 C7 . 1.391(4) ?
C7 H7 . 0.9500 ?
C7 C8 . 1.384(4) ?
C8 C9 . 1.372(4) ?
C8 C11 . 1.511(4) ?
C9 H9 . 0.9500 ?
C9 C10 . 1.393(4) ?
C10 H10 . 0.9500 ?
C11 H11A . 0.9800 ?
C11 H11B . 0.9800 ?
C11 H11C . 0.9800 ?
C12 C13 . 1.392(4) ?
C12 C17 . 1.400(3) ?
C13 H13 . 0.9500 ?
C13 C14 . 1.391(4) ?
C14 H14 . 0.9500 ?
C14 C15 . 1.391(4) ?
C15 C16 . 1.388(4) ?
C15 C18 . 1.510(4) ?
C16 H16 . 0.9500 ?
C16 C17 . 1.391(3) ?
C17 H17 . 0.9500 ?
C18 H18A . 0.9800 ?
C18 H18B . 0.9800 ?
C18 H18C . 0.9800 ?
C19 C20 . 1.398(3) ?
C20 H20 . 0.9500 ?
C20 C21 . 1.384(3) ?
C21 H21 . 0.9500 ?
C21 C22 . 1.377(3) ?
C22 H22 . 0.9500 ?
C22 C23 . 1.394(3) ?
C23 C24 . 1.460(3) ?
C24 C25 . 1.390(3) ?
C25 C26 . 1.417(3) ?
C25 C28 . 1.490(3) ?
C26 H26 . 0.9500 ?
C26 C27 . 1.386(3) ?
C27 C35 . 1.466(3) ?
C28 C29 . 1.387(3) ?
C28 C33 . 1.393(3) ?
C29 H29 . 0.9500 ?
C29 C30 . 1.387(3) ?
C30 H30 . 0.9500 ?
C30 C31 . 1.382(4) ?
C31 C32 . 1.391(4) ?
C31 C34 . 1.510(3) ?
C32 H32 . 0.9500 ?
C32 C33 . 1.394(3) ?
C33 H33 . 0.9500 ?
C34 H34A . 0.9800 ?
C34 H34B . 0.9800 ?
C34 H34C . 0.9800 ?
C35 C36 . 1.395(3) ?
C35 C40 . 1.395(3) ?
C36 H36 . 0.9500 ?
C36 C37 . 1.388(3) ?
C37 H37 . 0.9500 ?
C37 C38 . 1.396(4) ?
C38 C39 . 1.386(4) ?
C38 C41 . 1.513(3) ?
C39 H39 . 0.9500 ?
C39 C40 . 1.388(3) ?
C40 H40 . 0.9500 ?
C41 H41A . 0.9800 ?
C41 H41B . 0.9800 ?
C41 H41C . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C1 C2 C3 . . . . 0.1(3) ?
N1 C1 C5 C6 . . . . 19.5(4) ?
N1 C1 C5 C10 . . . . -160.0(3) ?
N1 C4 C19 N2 . . . . -12.1(3) ?
N1 C4 C19 C20 . . . . 165.2(2) ?
N2 C19 C20 C21 . . . . -3.7(4) ?
N2 C23 C24 N3 . . . . -3.0(3) ?
N2 C23 C24 C25 . . . . 176.4(3) ?
N3 C24 C25 C26 . . . . 0.0(3) ?
N3 C24 C25 C28 . . . . -178.2(2) ?
N3 C27 C35 C36 . . . . -168.1(2) ?
N3 C27 C35 C40 . . . . 11.4(4) ?
C1 N1 C4 C3 . . . . 1.4(3) ?
C1 N1 C4 C19 . . . . -178.1(2) ?
C1 C2 C3 C4 . . . . 0.8(3) ?
C1 C2 C3 C12 . . . . -175.3(2) ?
C1 C5 C6 C7 . . . . -178.8(3) ?
C1 C5 C10 C9 . . . . 179.1(3) ?
C2 C1 C5 C6 . . . . -156.7(3) ?
C2 C1 C5 C10 . . . . 23.7(5) ?
C2 C3 C4 N1 . . . . -1.3(3) ?
C2 C3 C4 C19 . . . . 178.1(3) ?
C2 C3 C12 C13 . . . . -44.1(4) ?
C2 C3 C12 C17 . . . . 133.9(3) ?
C3 C4 C19 N2 . . . . 168.6(3) ?
C3 C4 C19 C20 . . . . -14.1(4) ?
C3 C12 C13 C14 . . . . 179.6(2) ?
C3 C12 C17 C16 . . . . -179.7(2) ?
C4 N1 C1 C2 . . . . -1.0(3) ?
C4 N1 C1 C5 . . . . -178.1(2) ?
C4 C3 C12 C13 . . . . 140.8(3) ?
C4 C3 C12 C17 . . . . -41.2(4) ?
C4 C19 C20 C21 . . . . 179.2(2) ?
C5 C1 C2 C3 . . . . 176.7(3) ?
C5 C6 C7 C8 . . . . -0.4(5) ?
C6 C5 C10 C9 . . . . -0.4(5) ?
C6 C7 C8 C9 . . . . -0.4(5) ?
C6 C7 C8 C11 . . . . 179.6(3) ?
C7 C8 C9 C10 . . . . 0.7(5) ?
C8 C9 C10 C5 . . . . -0.3(5) ?
C10 C5 C6 C7 . . . . 0.8(5) ?
C11 C8 C9 C10 . . . . -179.2(3) ?
C12 C3 C4 N1 . . . . 174.5(2) ?
C12 C3 C4 C19 . . . . -6.1(5) ?
C12 C13 C14 C15 . . . . -0.8(4) ?
C13 C12 C17 C16 . . . . -1.6(4) ?
C13 C14 C15 C16 . . . . 0.2(4) ?
C13 C14 C15 C18 . . . . -178.3(3) ?
C14 C15 C16 C17 . . . . -0.3(4) ?
C15 C16 C17 C12 . . . . 1.0(4) ?
C17 C12 C13 C14 . . . . 1.5(4) ?
C18 C15 C16 C17 . . . . 178.2(2) ?
C19 N2 C23 C22 . . . . 3.1(3) ?
C19 N2 C23 C24 . . . . -175.5(2) ?
C19 C20 C21 C22 . . . . 2.2(4) ?
C20 C21 C22 C23 . . . . 1.7(4) ?
C21 C22 C23 N2 . . . . -4.5(3) ?
C21 C22 C23 C24 . . . . 174.0(2) ?
C22 C23 C24 N3 . . . . 178.4(2) ?
C22 C23 C24 C25 . . . . -2.2(4) ?
C23 N2 C19 C4 . . . . 178.4(2) ?
C23 N2 C19 C20 . . . . 1.0(3) ?
C23 C24 C25 C26 . . . . -179.5(3) ?
C23 C24 C25 C28 . . . . 2.3(4) ?
C24 N3 C27 C26 . . . . -0.3(3) ?
C24 N3 C27 C35 . . . . -179.6(2) ?
C24 C25 C26 C27 . . . . -0.1(3) ?
C24 C25 C28 C29 . . . . -66.8(3) ?
C24 C25 C28 C33 . . . . 111.5(3) ?
C25 C26 C27 N3 . . . . 0.3(3) ?
C25 C26 C27 C35 . . . . 179.5(2) ?
C25 C28 C29 C30 . . . . 175.9(2) ?
C25 C28 C33 C32 . . . . -176.0(2) ?
C26 C25 C28 C29 . . . . 115.4(3) ?
C26 C25 C28 C33 . . . . -66.3(3) ?
C26 C27 C35 C36 . . . . 12.8(4) ?
C26 C27 C35 C40 . . . . -167.8(3) ?
C27 N3 C24 C23 . . . . 179.8(2) ?
C27 N3 C24 C25 . . . . 0.2(3) ?
C27 C35 C36 C37 . . . . -180.0(2) ?
C27 C35 C40 C39 . . . . -179.6(2) ?
C28 C25 C26 C27 . . . . 178.0(2) ?
C28 C29 C30 C31 . . . . 0.6(4) ?
C29 C28 C33 C32 . . . . 2.4(4) ?
C29 C30 C31 C32 . . . . 1.4(4) ?
C29 C30 C31 C34 . . . . -178.6(2) ?
C30 C31 C32 C33 . . . . -1.5(4) ?
C31 C32 C33 C28 . . . . -0.4(4) ?
C33 C28 C29 C30 . . . . -2.5(4) ?
C34 C31 C32 C33 . . . . 178.5(2) ?
C35 C36 C37 C38 . . . . -0.4(4) ?
C36 C35 C40 C39 . . . . -0.1(4) ?
C36 C37 C38 C39 . . . . -0.2(4) ?
C36 C37 C38 C41 . . . . 178.7(2) ?
C37 C38 C39 C40 . . . . 0.6(4) ?
C38 C39 C40 C35 . . . . -0.5(4) ?
C40 C35 C36 C37 . . . . 0.6(4) ?
C41 C38 C39 C40 . . . . -178.3(3) ?

_cod_database_fobs_code 2243623
