#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:40:03 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292837 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/31/7133169.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_7133169
loop_
_publ_author_name
'Naniyil, Athira'
'Koroth Valappil, Naveen'
'Andrews, Alex P.'
'Gokulnath, Sabapathi'
_publ_section_title
;
 Carbazole-embedded p-benziporphyrinoid: synthesis, structure and a
 reversible chemodosimeter for mercury(II) ions.
;
_journal_issue                   54
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6957
_journal_page_last               6960
_journal_paper_doi               10.1039/d4cc02281e
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C54 H53 N3'
_chemical_formula_sum            'C54 H53 N3'
_chemical_formula_weight         743.99
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-06-05 deposited with the CCDC.	2024-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                96.877(12)
_cell_angle_beta                 98.170(12)
_cell_angle_gamma                99.193(11)
_cell_formula_units_Z            2
_cell_length_a                   10.502(3)
_cell_length_b                   11.537(4)
_cell_length_c                   19.141(6)
_cell_measurement_reflns_used    1658
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      25.56
_cell_measurement_theta_min      2.24
_cell_volume                     2241.9(12)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics    'ORTEP3- 2014.1(Farrugia, 1997) '
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1946
_diffrn_reflns_av_unetI/netI     0.1724
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            49825
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.991
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_meas      1.102
_exptl_crystal_density_method    NONE
_exptl_crystal_description       needle
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         7880
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1869
_refine_ls_R_factor_gt           0.0753
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1004P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1764
_refine_ls_wR_factor_ref         0.2343
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3564
_reflns_number_total             7880
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc02281e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7133169--7133170.cif.'
_cod_original_cell_volume        2242.0(12)
_cod_database_code               7133169
_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   0.993
_shelx_estimated_absorpt_t_max   0.998
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
C1 C 0.3166(4) 0.4586(4) 0.4509(2) 0.0246(11) Uani 1 1 d . . . . .
C2 C 0.2735(4) 0.4509(4) 0.5166(2) 0.0240(10) Uani 1 1 d . . . . .
C3 C 0.3029(4) 0.3634(4) 0.5573(2) 0.0283(11) Uani 1 1 d . . . . .
H3 H 0.271733 0.359339 0.601306 0.034 Uiso 1 1 calc R U . . .
C4 C 0.3768(4) 0.2829(4) 0.5343(2) 0.0263(11) Uani 1 1 d . . . . .
C5 C 0.4241(4) 0.2952(4) 0.4702(2) 0.0284(11) Uani 1 1 d . . . . .
H5 H 0.478099 0.241685 0.455122 0.034 Uiso 1 1 calc R U . . .
C6 C 0.3976(4) 0.3804(4) 0.4271(2) 0.0244(10) Uani 1 1 d . . . . .
C7 C 0.4492(4) 0.3813(4) 0.3605(2) 0.0250(11) Uani 1 1 d . . . . .
C8 C 0.5458(4) 0.3117(4) 0.3392(2) 0.0272(11) Uani 1 1 d . . . . .
H8 H 0.585919 0.258950 0.365801 0.033 Uiso 1 1 calc R U . . .
C9 C 0.5664(4) 0.3369(4) 0.2750(2) 0.0289(11) Uani 1 1 d . . . . .
H9 H 0.624632 0.305732 0.247205 0.035 Uiso 1 1 calc R U . . .
C10 C 0.4833(4) 0.4205(4) 0.2556(2) 0.0283(11) Uani 1 1 d . . . . .
C11 C 0.4763(4) 0.4736(4) 0.1954(2) 0.0265(11) Uani 1 1 d . . . . .
C12 C 0.3796(4) 0.5512(4) 0.1851(2) 0.0255(11) Uani 1 1 d . . . . .
C13 C 0.2544(4) 0.5168(4) 0.2004(2) 0.0274(11) Uani 1 1 d . . . . .
H13 H 0.224629 0.436381 0.205157 0.033 Uiso 1 1 calc R U . . .
C14 C 0.1737(4) 0.5987(4) 0.2087(2) 0.0263(11) Uani 1 1 d . . . . .
H14 H 0.088664 0.574704 0.219380 0.032 Uiso 1 1 calc R U . . .
C15 C 0.2162(4) 0.7166(4) 0.2016(2) 0.0286(11) Uani 1 1 d . . . . .
C16 C 0.3338(4) 0.7470(4) 0.1760(2) 0.0302(11) Uani 1 1 d . . . . .
H16 H 0.358216 0.824131 0.164043 0.036 Uiso 1 1 calc R U . . .
C17 C 0.4131(4) 0.6650(4) 0.1683(2) 0.0305(12) Uani 1 1 d . . . . .
H17 H 0.492944 0.686072 0.151151 0.037 Uiso 1 1 calc R U . . .
C18 C 0.1458(4) 0.8077(4) 0.2287(2) 0.0264(11) Uani 1 1 d . . . . .
C19 C 0.1104(4) 0.8031(4) 0.2937(2) 0.0296(11) Uani 1 1 d . . . . .
C20 C 0.0385(4) 0.8841(4) 0.3297(2) 0.0314(12) Uani 1 1 d . . . . .
H20 H 0.001336 0.945581 0.310334 0.038 Uiso 1 1 calc R U . . .
C21 C 0.0351(4) 0.8552(4) 0.3948(2) 0.0346(12) Uani 1 1 d . . . . .
H21 H -0.004602 0.892327 0.430942 0.042 Uiso 1 1 calc R U . . .
C22 C 0.1047(4) 0.7544(4) 0.4001(2) 0.0281(11) Uani 1 1 d . . . . .
C23 C 0.1267(4) 0.6963(4) 0.4625(2) 0.0251(11) Uani 1 1 d . . . . .
C24 C 0.0775(4) 0.7346(4) 0.5236(2) 0.0287(11) Uani 1 1 d . . . . .
H24 H 0.034263 0.800815 0.522292 0.034 Uiso 1 1 calc R U . . .
C25 C 0.0864(4) 0.6839(4) 0.5861(2) 0.0270(11) Uani 1 1 d . . . . .
C26 C 0.1447(4) 0.5841(4) 0.5859(2) 0.0265(11) Uani 1 1 d . . . . .
H26 H 0.146652 0.542223 0.625711 0.032 Uiso 1 1 calc R U . . .
C27 C 0.2002(4) 0.5451(4) 0.5279(2) 0.0246(10) Uani 1 1 d . . . . .
C28 C 0.1957(4) 0.6011(4) 0.4673(2) 0.0244(11) Uani 1 1 d . . . . .
C29 C 0.3987(4) 0.1765(4) 0.5724(2) 0.0303(11) Uani 1 1 d . . . . .
C31 C 0.2999(5) 0.0671(4) 0.5314(3) 0.0532(15) Uani 1 1 d . . . . .
H31A H 0.313494 0.054486 0.481647 0.080 Uiso 1 1 calc R U . . .
H31B H 0.210555 0.080815 0.532961 0.080 Uiso 1 1 calc R U . . .
H31C H 0.313098 -0.003250 0.553600 0.080 Uiso 1 1 calc R U . . .
C32 C 0.3712(6) 0.1937(5) 0.6492(3) 0.0676(19) Uani 1 1 d . . . . .
H32A H 0.385467 0.123743 0.671490 0.101 Uiso 1 1 calc R U . . .
H32B H 0.280397 0.204362 0.648719 0.101 Uiso 1 1 calc R U . . .
H32C H 0.430256 0.264117 0.676310 0.101 Uiso 1 1 calc R U . . .
C33 C 0.0416(4) 0.7416(4) 0.6522(2) 0.0309(11) Uani 1 1 d . . . . .
C34 C 0.1486(4) 0.8465(4) 0.6880(2) 0.0386(13) Uani 1 1 d . . . . .
H34A H 0.230677 0.818095 0.700810 0.058 Uiso 1 1 calc R U . . .
H34B H 0.122743 0.884100 0.731229 0.058 Uiso 1 1 calc R U . . .
H34C H 0.160755 0.904469 0.655005 0.058 Uiso 1 1 calc R U . . .
C35 C -0.0836(4) 0.7894(4) 0.6329(2) 0.0388(13) Uani 1 1 d . . . . .
H35A H -0.066580 0.854446 0.604944 0.058 Uiso 1 1 calc R U . . .
H35B H -0.114114 0.818855 0.676564 0.058 Uiso 1 1 calc R U . . .
H35C H -0.150829 0.725833 0.604593 0.058 Uiso 1 1 calc R U . . .
C36 C 0.0187(5) 0.6563(4) 0.7053(3) 0.0491(15) Uani 1 1 d . . . . .
H36A H -0.044075 0.585528 0.681673 0.074 Uiso 1 1 calc R U . . .
H36B H -0.016085 0.694900 0.744979 0.074 Uiso 1 1 calc R U . . .
H36C H 0.101614 0.633139 0.723465 0.074 Uiso 1 1 calc R U . . .
C37 C 0.5688(4) 0.4571(4) 0.1451(2) 0.0262(11) Uani 1 1 d . . . . .
C38 C 0.5217(4) 0.3939(4) 0.0769(2) 0.0289(11) Uani 1 1 d . . . . .
C39 C 0.6102(4) 0.3756(4) 0.0305(2) 0.0319(12) Uani 1 1 d . . . . .
H39 H 0.578432 0.333255 -0.016041 0.038 Uiso 1 1 calc R U . . .
C40 C 0.7419(4) 0.4171(4) 0.0504(2) 0.0314(12) Uani 1 1 d . . . . .
C41 C 0.7872(4) 0.4807(4) 0.1174(2) 0.0265(11) Uani 1 1 d . . . . .
H41 H 0.878327 0.509584 0.131395 0.032 Uiso 1 1 calc R U . . .
C42 C 0.7027(4) 0.5035(4) 0.1648(2) 0.0288(11) Uani 1 1 d . . . . .
C43 C 0.3784(4) 0.3416(4) 0.0535(2) 0.0390(13) Uani 1 1 d . . . . .
H43A H 0.365164 0.297736 0.005123 0.059 Uiso 1 1 calc R U . . .
H43B H 0.327252 0.405663 0.053735 0.059 Uiso 1 1 calc R U . . .
H43C H 0.349730 0.287655 0.086267 0.059 Uiso 1 1 calc R U . . .
C44 C 0.8353(4) 0.3951(4) -0.0009(2) 0.0390(13) Uani 1 1 d . . . . .
H44A H 0.823843 0.309824 -0.017433 0.059 Uiso 1 1 calc R U . . .
H44B H 0.925455 0.424399 0.023358 0.059 Uiso 1 1 calc R U . . .
H44C H 0.817304 0.436952 -0.041830 0.059 Uiso 1 1 calc R U . . .
C45 C 0.7597(4) 0.5789(4) 0.2364(2) 0.0370(12) Uani 1 1 d . . . . .
H45A H 0.855269 0.595911 0.241335 0.055 Uiso 1 1 calc R U . . .
H45B H 0.734369 0.535973 0.274907 0.055 Uiso 1 1 calc R U . . .
H45C H 0.726238 0.653657 0.239184 0.055 Uiso 1 1 calc R U . . .
C46 C 0.1245(4) 0.9094(4) 0.1909(2) 0.0255(11) Uani 1 1 d . . . . .
C47 C 0.0230(4) 0.8948(4) 0.1335(2) 0.0289(11) Uani 1 1 d . . . . .
C48 C -0.0023(4) 0.9912(4) 0.1010(2) 0.0345(12) Uani 1 1 d . . . . .
H48 H -0.072695 0.980335 0.062303 0.041 Uiso 1 1 calc R U . . .
C49 C 0.0721(5) 1.1033(4) 0.1233(2) 0.0334(12) Uani 1 1 d . . . . .
C50 C 0.1747(4) 1.1156(4) 0.1783(2) 0.0323(12) Uani 1 1 d . . . . .
H50 H 0.228855 1.191213 0.193238 0.039 Uiso 1 1 calc R U . . .
C51 C -0.0648(4) 0.7745(4) 0.1090(2) 0.0382(13) Uani 1 1 d . . . . .
H51A H -0.130414 0.779989 0.068256 0.057 Uiso 1 1 calc R U . . .
H51B H -0.108673 0.750122 0.148140 0.057 Uiso 1 1 calc R U . . .
H51C H -0.011840 0.715836 0.094777 0.057 Uiso 1 1 calc R U . . .
C52 C 0.0378(5) 1.2076(4) 0.0900(3) 0.0490(14) Uani 1 1 d . . . . .
H52A H -0.024779 1.242612 0.115328 0.073 Uiso 1 1 calc R U . . .
H52B H -0.001307 1.181473 0.039800 0.073 Uiso 1 1 calc R U . . .
H52C H 0.117136 1.266893 0.092913 0.073 Uiso 1 1 calc R U . . .
N1 N 0.2660(3) 0.5479(3) 0.42063(18) 0.0244(9) Uani 1 1 d . . . . .
H1 H 0.276666 0.567793 0.378589 0.029 Uiso 1 1 calc R U . . .
N2 N 0.4130(3) 0.4451(3) 0.31169(18) 0.0272(9) Uani 1 1 d . . . . .
N3 N 0.1474(3) 0.7233(3) 0.34013(18) 0.0270(9) Uani 1 1 d . . . . .
C53 C 0.2020(4) 1.0208(4) 0.2129(2) 0.0318(12) Uani 1 1 d . . . . .
C54 C 0.3149(4) 1.0409(4) 0.2747(3) 0.0422(13) Uani 1 1 d . . . . .
H54A H 0.280658 1.042854 0.319786 0.063 Uiso 1 1 calc R U . . .
H54B H 0.372231 1.116591 0.274290 0.063 Uiso 1 1 calc R U . . .
H54C H 0.364654 0.976205 0.269914 0.063 Uiso 1 1 calc R U . . .
C30 C 0.5338(5) 0.1493(5) 0.5723(3) 0.0528(15) Uani 1 1 d . . . . .
H30A H 0.550070 0.136074 0.523113 0.079 Uiso 1 1 calc R U . . .
H30B H 0.541259 0.077873 0.594476 0.079 Uiso 1 1 calc R U . . .
H30C H 0.598171 0.216338 0.599380 0.079 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
N1 C1 C2 108.5(3) . . ?
N1 C1 C6 131.9(4) . . ?
C2 C1 C6 119.5(4) . . ?
C3 C2 C1 121.3(4) . . ?
C3 C2 C27 132.1(4) . . ?
C1 C2 C27 106.7(4) . . ?
C4 C3 C2 120.6(4) . . ?
C3 C4 C5 117.4(4) . . ?
C3 C4 C29 122.6(4) . . ?
C5 C4 C29 119.8(4) . . ?
C6 C5 C4 124.6(4) . . ?
C5 C6 C1 116.4(4) . . ?
C5 C6 C7 119.3(4) . . ?
C1 C6 C7 124.3(4) . . ?
N2 C7 C6 123.3(4) . . ?
N2 C7 C8 111.7(4) . . ?
C6 C7 C8 125.0(4) . . ?
C9 C8 C7 106.4(4) . . ?
C8 C9 C10 107.1(4) . . ?
C11 C10 N2 124.1(4) . . ?
C11 C10 C9 127.1(4) . . ?
N2 C10 C9 108.7(4) . . ?
C10 C11 C12 117.7(4) . . ?
C10 C11 C37 120.2(4) . . ?
C12 C11 C37 122.0(4) . . ?
C17 C12 C13 118.2(4) . . ?
C17 C12 C11 121.7(4) . . ?
C13 C12 C11 119.6(4) . . ?
C14 C13 C12 120.3(4) . . ?
C13 C14 C15 120.3(4) . . ?
C14 C15 C16 118.9(4) . . ?
C14 C15 C18 119.4(4) . . ?
C16 C15 C18 121.3(4) . . ?
C17 C16 C15 119.6(4) . . ?
C16 C17 C12 121.5(4) . . ?
C19 C18 C15 117.9(4) . . ?
C19 C18 C46 119.6(4) . . ?
C15 C18 C46 122.3(4) . . ?
C18 C19 N3 124.3(4) . . ?
C18 C19 C20 126.4(4) . . ?
N3 C19 C20 109.1(4) . . ?
C21 C20 C19 106.9(4) . . ?
C20 C21 C22 106.8(4) . . ?
N3 C22 C23 123.2(4) . . ?
N3 C22 C21 111.4(4) . . ?
C23 C22 C21 125.4(4) . . ?
C24 C23 C28 115.9(4) . . ?
C24 C23 C22 119.3(4) . . ?
C28 C23 C22 124.8(4) . . ?
C25 C24 C23 125.5(4) . . ?
C26 C25 C24 116.4(4) . . ?
C26 C25 C33 122.8(4) . . ?
C24 C25 C33 120.7(4) . . ?
C27 C26 C25 120.5(4) . . ?
C26 C27 C28 121.8(4) . . ?
C26 C27 C2 131.2(4) . . ?
C28 C27 C2 106.9(4) . . ?
N1 C28 C27 108.8(4) . . ?
N1 C28 C23 131.6(4) . . ?
C27 C28 C23 119.6(4) . . ?
C30 C29 C4 112.5(4) . . ?
C30 C29 C32 109.7(4) . . ?
C4 C29 C32 112.0(4) . . ?
C30 C29 C31 107.8(4) . . ?
C4 C29 C31 107.3(4) . . ?
C32 C29 C31 107.3(4) . . ?
C36 C33 C35 108.3(4) . . ?
C36 C33 C25 112.2(4) . . ?
C35 C33 C25 111.6(4) . . ?
C36 C33 C34 108.8(4) . . ?
C35 C33 C34 107.8(4) . . ?
C25 C33 C34 108.0(4) . . ?
C38 C37 C42 119.6(4) . . ?
C38 C37 C11 119.3(4) . . ?
C42 C37 C11 121.1(4) . . ?
C39 C38 C37 119.0(4) . . ?
C39 C38 C43 119.5(4) . . ?
C37 C38 C43 121.5(4) . . ?
C40 C39 C38 121.6(4) . . ?
C39 C40 C41 119.0(4) . . ?
C39 C40 C44 120.4(4) . . ?
C41 C40 C44 120.6(4) . . ?
C40 C41 C42 121.5(4) . . ?
C41 C42 C37 119.2(4) . . ?
C41 C42 C45 118.2(4) . . ?
C37 C42 C45 122.5(4) . . ?
C53 C46 C47 119.0(4) . . ?
C53 C46 C18 121.1(4) . . ?
C47 C46 C18 119.8(4) . . ?
C48 C47 C46 119.9(4) . . ?
C48 C47 C51 119.7(4) . . ?
C46 C47 C51 120.2(4) . . ?
C47 C48 C49 121.7(4) . . ?
C50 C49 C48 117.7(4) . . ?
C50 C49 C52 121.7(5) . . ?
C48 C49 C52 120.6(4) . . ?
C49 C50 C53 122.1(5) . . ?
C1 N1 C28 108.9(3) . . ?
C7 N2 C10 106.1(3) . . ?
C22 N3 C19 105.8(3) . . ?
C46 C53 C50 119.4(4) . . ?
C46 C53 C54 121.0(4) . . ?
C50 C53 C54 119.6(4) . . ?
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 1.382(5) . ?
C1 C2 1.405(5) . ?
C1 C6 1.415(5) . ?
C2 C3 1.393(6) . ?
C2 C27 1.441(5) . ?
C3 C4 1.374(5) . ?
C4 C5 1.401(6) . ?
C4 C29 1.533(6) . ?
C5 C6 1.393(6) . ?
C6 C7 1.456(6) . ?
C7 N2 1.308(5) . ?
C7 C8 1.463(5) . ?
C8 C9 1.336(5) . ?
C9 C10 1.447(6) . ?
C10 C11 1.367(6) . ?
C10 N2 1.413(5) . ?
C11 C12 1.466(6) . ?
C11 C37 1.480(5) . ?
C12 C17 1.391(6) . ?
C12 C13 1.394(6) . ?
C13 C14 1.377(5) . ?
C14 C15 1.391(6) . ?
C15 C16 1.401(6) . ?
C15 C18 1.465(6) . ?
C16 C17 1.365(6) . ?
C18 C19 1.353(6) . ?
C18 C46 1.480(6) . ?
C19 N3 1.415(5) . ?
C19 C20 1.462(6) . ?
C20 C21 1.333(6) . ?
C21 C22 1.476(6) . ?
C22 N3 1.322(5) . ?
C22 C23 1.447(6) . ?
C23 C24 1.395(6) . ?
C23 C28 1.414(6) . ?
C24 C25 1.392(6) . ?
C25 C26 1.388(6) . ?
C25 C33 1.528(6) . ?
C26 C27 1.386(5) . ?
C27 C28 1.393(6) . ?
C28 N1 1.385(5) . ?
C29 C30 1.501(6) . ?
C29 C32 1.532(6) . ?
C29 C31 1.549(7) . ?
C33 C36 1.513(6) . ?
C33 C35 1.521(6) . ?
C33 C34 1.531(6) . ?
C37 C38 1.397(6) . ?
C37 C42 1.402(6) . ?
C38 C39 1.397(6) . ?
C38 C43 1.512(6) . ?
C39 C40 1.372(6) . ?
C40 C41 1.377(6) . ?
C40 C44 1.512(6) . ?
C41 C42 1.389(5) . ?
C42 C45 1.520(6) . ?
C46 C53 1.390(6) . ?
C46 C47 1.391(6) . ?
C47 C48 1.382(6) . ?
C47 C51 1.519(6) . ?
C48 C49 1.384(6) . ?
C49 C50 1.372(6) . ?
C49 C52 1.497(6) . ?
C50 C53 1.392(6) . ?
C53 C54 1.518(6) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 N2 0.88 2.54 3.008(5) 114.4 . yes
N1 H1 N3 0.88 2.53 3.004(5) 114.3 . yes
N1 H1 N2 0.88 2.54 3.008(5) 114.4 . yes
N1 H1 N3 0.88 2.53 3.004(5) 114.3 . yes
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
N1 C1 C2 C3 176.1(4) . . . . ?
C6 C1 C2 C3 -3.6(6) . . . . ?
N1 C1 C2 C27 -3.6(5) . . . . ?
C6 C1 C2 C27 176.8(4) . . . . ?
C1 C2 C3 C4 0.8(7) . . . . ?
C27 C2 C3 C4 -179.6(4) . . . . ?
C2 C3 C4 C5 2.1(6) . . . . ?
C2 C3 C4 C29 -172.8(4) . . . . ?
C3 C4 C5 C6 -2.5(7) . . . . ?
C29 C4 C5 C6 172.6(4) . . . . ?
C4 C5 C6 C1 -0.2(7) . . . . ?
C4 C5 C6 C7 -177.9(4) . . . . ?
N1 C1 C6 C5 -176.4(4) . . . . ?
C2 C1 C6 C5 3.2(6) . . . . ?
N1 C1 C6 C7 1.2(7) . . . . ?
C2 C1 C6 C7 -179.2(4) . . . . ?
C5 C6 C7 N2 169.0(4) . . . . ?
C1 C6 C7 N2 -8.6(7) . . . . ?
C5 C6 C7 C8 -10.5(6) . . . . ?
C1 C6 C7 C8 172.0(4) . . . . ?
N2 C7 C8 C9 0.1(5) . . . . ?
C6 C7 C8 C9 179.6(4) . . . . ?
C7 C8 C9 C10 -0.4(5) . . . . ?
C8 C9 C10 C11 177.4(4) . . . . ?
C8 C9 C10 N2 0.6(5) . . . . ?
N2 C10 C11 C12 -6.8(7) . . . . ?
C9 C10 C11 C12 176.9(4) . . . . ?
N2 C10 C11 C37 170.1(4) . . . . ?
C9 C10 C11 C37 -6.3(7) . . . . ?
C10 C11 C12 C17 130.1(5) . . . . ?
C37 C11 C12 C17 -46.7(6) . . . . ?
C10 C11 C12 C13 -42.2(6) . . . . ?
C37 C11 C12 C13 141.0(4) . . . . ?
C17 C12 C13 C14 -9.2(6) . . . . ?
C11 C12 C13 C14 163.4(4) . . . . ?
C12 C13 C14 C15 0.3(6) . . . . ?
C13 C14 C15 C16 9.0(6) . . . . ?
C13 C14 C15 C18 -163.8(4) . . . . ?
C14 C15 C16 C17 -9.3(6) . . . . ?
C18 C15 C16 C17 163.4(4) . . . . ?
C15 C16 C17 C12 0.3(7) . . . . ?
C13 C12 C17 C16 8.9(6) . . . . ?
C11 C12 C17 C16 -163.5(4) . . . . ?
C14 C15 C18 C19 43.9(6) . . . . ?
C16 C15 C18 C19 -128.7(5) . . . . ?
C14 C15 C18 C46 -142.2(4) . . . . ?
C16 C15 C18 C46 45.2(6) . . . . ?
C15 C18 C19 N3 6.3(7) . . . . ?
C46 C18 C19 N3 -167.8(4) . . . . ?
C15 C18 C19 C20 -179.1(4) . . . . ?
C46 C18 C19 C20 6.8(7) . . . . ?
C18 C19 C20 C21 -174.2(4) . . . . ?
N3 C19 C20 C21 1.1(5) . . . . ?
C19 C20 C21 C22 -0.4(5) . . . . ?
C20 C21 C22 N3 -0.5(5) . . . . ?
C20 C21 C22 C23 178.6(4) . . . . ?
N3 C22 C23 C24 -179.7(4) . . . . ?
C21 C22 C23 C24 1.3(7) . . . . ?
N3 C22 C23 C28 0.2(7) . . . . ?
C21 C22 C23 C28 -178.8(4) . . . . ?
C28 C23 C24 C25 -2.8(7) . . . . ?
C22 C23 C24 C25 177.1(4) . . . . ?
C23 C24 C25 C26 -2.7(7) . . . . ?
C23 C24 C25 C33 173.5(4) . . . . ?
C24 C25 C26 C27 5.3(6) . . . . ?
C33 C25 C26 C27 -170.8(4) . . . . ?
C25 C26 C27 C28 -2.3(7) . . . . ?
C25 C26 C27 C2 175.1(4) . . . . ?
C3 C2 C27 C26 6.0(8) . . . . ?
C1 C2 C27 C26 -174.4(4) . . . . ?
C3 C2 C27 C28 -176.3(5) . . . . ?
C1 C2 C27 C28 3.3(5) . . . . ?
C26 C27 C28 N1 176.1(4) . . . . ?
C2 C27 C28 N1 -1.8(5) . . . . ?
C26 C27 C28 C23 -3.5(6) . . . . ?
C2 C27 C28 C23 178.5(4) . . . . ?
C24 C23 C28 N1 -173.7(4) . . . . ?
C22 C23 C28 N1 6.4(7) . . . . ?
C24 C23 C28 C27 5.8(6) . . . . ?
C22 C23 C28 C27 -174.1(4) . . . . ?
C3 C4 C29 C30 -143.4(4) . . . . ?
C5 C4 C29 C30 41.8(6) . . . . ?
C3 C4 C29 C32 -19.4(6) . . . . ?
C5 C4 C29 C32 165.9(4) . . . . ?
C3 C4 C29 C31 98.2(5) . . . . ?
C5 C4 C29 C31 -76.6(5) . . . . ?
C26 C25 C33 C36 -22.1(6) . . . . ?
C24 C25 C33 C36 161.9(4) . . . . ?
C26 C25 C33 C35 -143.9(4) . . . . ?
C24 C25 C33 C35 40.1(6) . . . . ?
C26 C25 C33 C34 97.7(5) . . . . ?
C24 C25 C33 C34 -78.2(5) . . . . ?
C10 C11 C37 C38 113.1(5) . . . . ?
C12 C11 C37 C38 -70.2(6) . . . . ?
C10 C11 C37 C42 -66.8(6) . . . . ?
C12 C11 C37 C42 109.9(5) . . . . ?
C42 C37 C38 C39 1.7(6) . . . . ?
C11 C37 C38 C39 -178.1(4) . . . . ?
C42 C37 C38 C43 179.6(4) . . . . ?
C11 C37 C38 C43 -0.2(6) . . . . ?
C37 C38 C39 C40 0.6(7) . . . . ?
C43 C38 C39 C40 -177.4(4) . . . . ?
C38 C39 C40 C41 -1.4(7) . . . . ?
C38 C39 C40 C44 179.6(4) . . . . ?
C39 C40 C41 C42 -0.1(7) . . . . ?
C44 C40 C41 C42 179.0(4) . . . . ?
C40 C41 C42 C37 2.3(6) . . . . ?
C40 C41 C42 C45 -177.3(4) . . . . ?
C38 C37 C42 C41 -3.1(6) . . . . ?
C11 C37 C42 C41 176.7(4) . . . . ?
C38 C37 C42 C45 176.4(4) . . . . ?
C11 C37 C42 C45 -3.7(7) . . . . ?
C19 C18 C46 C53 73.1(6) . . . . ?
C15 C18 C46 C53 -100.7(5) . . . . ?
C19 C18 C46 C47 -105.1(5) . . . . ?
C15 C18 C46 C47 81.1(5) . . . . ?
C53 C46 C47 C48 -2.3(6) . . . . ?
C18 C46 C47 C48 175.9(4) . . . . ?
C53 C46 C47 C51 -179.0(4) . . . . ?
C18 C46 C47 C51 -0.7(6) . . . . ?
C46 C47 C48 C49 0.9(7) . . . . ?
C51 C47 C48 C49 177.6(4) . . . . ?
C47 C48 C49 C50 1.3(7) . . . . ?
C47 C48 C49 C52 -176.4(4) . . . . ?
C48 C49 C50 C53 -2.2(7) . . . . ?
C52 C49 C50 C53 175.5(4) . . . . ?
C2 C1 N1 C28 2.5(5) . . . . ?
C6 C1 N1 C28 -177.9(4) . . . . ?
C27 C28 N1 C1 -0.4(5) . . . . ?
C23 C28 N1 C1 179.2(4) . . . . ?
C6 C7 N2 C10 -179.3(4) . . . . ?
C8 C7 N2 C10 0.3(5) . . . . ?
C11 C10 N2 C7 -177.4(4) . . . . ?
C9 C10 N2 C7 -0.5(5) . . . . ?
C23 C22 N3 C19 -178.0(4) . . . . ?
C21 C22 N3 C19 1.2(5) . . . . ?
C18 C19 N3 C22 174.0(4) . . . . ?
C20 C19 N3 C22 -1.4(5) . . . . ?
C47 C46 C53 C50 1.5(6) . . . . ?
C18 C46 C53 C50 -176.8(4) . . . . ?
C47 C46 C53 C54 -179.2(4) . . . . ?
C18 C46 C53 C54 2.5(6) . . . . ?
C49 C50 C53 C46 0.9(7) . . . . ?
C49 C50 C53 C54 -178.4(4) . . . . ?
