#------------------------------------------------------------------------------
#$Date: 2021-12-16 13:43:25 +0200 (Thu, 16 Dec 2021) $
#$Revision: 271475 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/07/32/4073233.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_4073233
loop_
_publ_author_name
'Bazinet, Patrick'
'Ong, Tiow-Gan'
'O'Brien, Julie S.'
'Lavoie, Nathalie'
'Bell, Eleanor'
'Yap, Glenn P. A.'
'Korobkov, Ilia'
'Richeson, Darrin S.'
_publ_section_title
;
 Design of Sterically Demanding, Electron-Rich Carbene Ligands with the
 Perimidine Scaffold
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2885
_journal_paper_doi               10.1021/om0701827
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C52 H56 N4'
_chemical_formula_weight         737.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.690(3)
_cell_angle_beta                 97.561(3)
_cell_angle_gamma                97.573(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6140(13)
_cell_length_b                   13.555(2)
_cell_length_c                   17.067(3)
_cell_measurement_reflns_used    1001
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.95
_cell_measurement_theta_min      2.41
_cell_volume                     1951.5(5)
_computing_cell_refinement       'SHELXTL, Sheldrick (2001)'
_computing_data_collection       'SMART, Bruker (2002)'
_computing_data_reduction        'SHELXTL, Sheldrick (2001)'
_computing_molecular_graphics    'SHELXTL, Sheldrick (2001)'
_computing_publication_material  'SHELXTL, Sheldrick (2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20706
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.9899
_exptl_absorpt_correction_T_min  0.9841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick (2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         8032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0727
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0898P)²+1.9152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1822
_refine_ls_wR_factor_ref         0.1905
_reflns_number_gt                6836
_reflns_number_total             8032
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0701827si20070227_101019.cif
_cod_data_source_block           darr017
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

2021-12-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C104 H112 N8'
_cod_original_formula_weight         1474.02
_cod_original_formula_units_Z            1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4073233
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
N1 N 0.3690(2) 1.00310(13) 0.07988(10) 0.0167(4) Uani 1 1 d .
N2 N 0.6269(2) 0.95150(13) 0.08175(10) 0.0164(4) Uani 1 1 d .
N3 N 0.1052(2) 0.47744(14) 0.41370(11) 0.0183(4) Uani 1 1 d .
N4 N -0.1339(2) 0.55060(13) 0.42325(10) 0.0160(4) Uani 1 1 d .
C1 C 0.4954(2) 0.98617(15) 0.03695(12) 0.0152(4) Uani 1 1 d .
C2 C 0.1228(3) 0.84637(18) 0.14231(13) 0.0215(5) Uani 1 1 d .
H2A H 0.1589 0.8955 0.1854 0.026 Uiso 1 1 calc R
C3 C 0.0623(3) 0.75136(18) 0.15741(14) 0.0244(5) Uani 1 1 d .
H3A H 0.0565 0.7363 0.2106 0.029 Uiso 1 1 calc R
C4 C 0.0095(3) 0.67714(18) 0.09615(15) 0.0267(5) Uani 1 1 d .
C5 C 0.0158(3) 0.70224(18) 0.01930(15) 0.0285(5) Uani 1 1 d .
H5A H -0.0206 0.6530 -0.0236 0.034 Uiso 1 1 calc R
C6 C 0.0742(3) 0.79816(18) 0.00387(14) 0.0253(5) Uani 1 1 d .
H6A H 0.0747 0.8139 -0.0495 0.030 Uiso 1 1 calc R
C7 C 0.1321(2) 0.87169(17) 0.06495(13) 0.0189(4) Uani 1 1 d .
C8 C -0.0495(3) 0.5719(2) 0.11407(19) 0.0391(7) Uani 1 1 d .
H8A H -0.0886 0.5308 0.0643 0.059 Uiso 1 1 calc R
H8B H -0.1355 0.5734 0.1463 0.059 Uiso 1 1 calc R
H8C H 0.0374 0.5434 0.1433 0.059 Uiso 1 1 calc R
C9 C 0.2024(3) 0.97388(17) 0.04543(13) 0.0199(5) Uani 1 1 d .
H9A H 0.1937 0.9748 -0.0129 0.024 Uiso 1 1 calc R
H9B H 0.1396 1.0240 0.0648 0.024 Uiso 1 1 calc R
C10 C 0.4114(3) 1.05620(16) 0.15395(13) 0.0182(4) Uani 1 1 d .
C11 C 0.3063(3) 1.10068(17) 0.19440(14) 0.0225(5) Uani 1 1 d .
H11A H 0.1971 1.0917 0.1736 0.027 Uiso 1 1 calc R
C12 C 0.3607(3) 1.15931(17) 0.26637(14) 0.0248(5) Uani 1 1 d .
H12A H 0.2874 1.1909 0.2925 0.030 Uiso 1 1 calc R
C13 C 0.5158(3) 1.17201(17) 0.29958(14) 0.0251(5) Uani 1 1 d .
H13A H 0.5499 1.2134 0.3474 0.030 Uiso 1 1 calc R
C14 C 0.6257(3) 1.12310(16) 0.26239(13) 0.0207(5) Uani 1 1 d .
C15 C 0.5738(3) 1.06562(16) 0.18903(13) 0.0179(4) Uani 1 1 d .
C16 C 0.6807(3) 1.01032(16) 0.15431(12) 0.0175(4) Uani 1 1 d .
C17 C 0.8337(3) 1.01380(18) 0.19160(14) 0.0237(5) Uani 1 1 d .
H17A H 0.9047 0.9766 0.1685 0.028 Uiso 1 1 calc R
C18 C 0.8845(3) 1.07223(19) 0.26353(15) 0.0279(5) Uani 1 1 d .
H18A H 0.9903 1.0743 0.2885 0.033 Uiso 1 1 calc R
C19 C 0.7852(3) 1.12619(18) 0.29834(14) 0.0265(5) Uani 1 1 d .
H19A H 0.8227 1.1659 0.3467 0.032 Uiso 1 1 calc R
C20 C 0.5220(3) 0.79650(17) 0.14085(14) 0.0246(5) Uani 1 1 d .
H20A H 0.4104 0.7946 0.1169 0.030 Uiso 1 1 calc R
H20B H 0.5394 0.8405 0.1907 0.030 Uiso 1 1 calc R
C21 C 0.5497(3) 0.69070(18) 0.16040(14) 0.0281(5) Uani 1 1 d .
H21A H 0.6626 0.6847 0.1588 0.034 Uiso 1 1 calc R
H21B H 0.5283 0.6815 0.2152 0.034 Uiso 1 1 calc R
C22 C 0.4488(3) 0.60706(19) 0.10501(17) 0.0332(6) Uani 1 1 d .
H22A H 0.3412 0.5973 0.1202 0.040 Uiso 1 1 calc R
H22B H 0.4942 0.5444 0.1127 0.040 Uiso 1 1 calc R
C23 C 0.4355(3) 0.62531(18) 0.01726(16) 0.0290(5) Uani 1 1 d .
H23A H 0.3505 0.6668 0.0047 0.035 Uiso 1 1 calc R
H23B H 0.4043 0.5604 -0.0147 0.035 Uiso 1 1 calc R
C24 C 0.5882(3) 0.67706(17) -0.00696(14) 0.0247(5) Uani 1 1 d .
H24A H 0.5942 0.6536 -0.0625 0.030 Uiso 1 1 calc R
H24B H 0.6794 0.6573 0.0270 0.030 Uiso 1 1 calc R
C25 C 0.6015(3) 0.79101(17) -0.00022(13) 0.0226(5) Uani 1 1 d .
H25A H 0.6892 0.8179 -0.0284 0.027 Uiso 1 1 calc R
H25B H 0.5028 0.8098 -0.0280 0.027 Uiso 1 1 calc R
C26 C 0.6301(3) 0.84135(16) 0.08397(13) 0.0191(5) Uani 1 1 d .
H26A H 0.7404 0.8332 0.1065 0.023 Uiso 1 1 calc R
C27 C -0.0050(2) 0.50869(15) 0.46161(12) 0.0151(4) Uani 1 1 d .
C28 C 0.3149(3) 0.66078(17) 0.34169(13) 0.0196(5) Uani 1 1 d .
H28A H 0.3073 0.6115 0.2987 0.024 Uiso 1 1 calc R
C29 C 0.3417(3) 0.76108(18) 0.32865(13) 0.0220(5) Uani 1 1 d .
H29A H 0.3533 0.7794 0.2767 0.026 Uiso 1 1 calc R
C30 C 0.3519(3) 0.83544(18) 0.38970(15) 0.0250(5) Uani 1 1 d .
C31 C 0.3356(3) 0.80605(19) 0.46520(14) 0.0263(5) Uani 1 1 d .
H31A H 0.3419 0.8555 0.5080 0.032 Uiso 1 1 calc R
C32 C 0.3102(3) 0.70584(18) 0.47895(13) 0.0225(5) Uani 1 1 d .
H32A H 0.3004 0.6876 0.5311 0.027 Uiso 1 1 calc R
C33 C 0.2989(2) 0.63175(17) 0.41754(13) 0.0190(5) Uani 1 1 d .
C34 C 0.3786(4) 0.94359(19) 0.37394(17) 0.0362(6) Uani 1 1 d .
H34A H 0.4562 0.9534 0.3370 0.054 Uiso 1 1 calc R
H34B H 0.4185 0.9843 0.4239 0.054 Uiso 1 1 calc R
H34C H 0.2785 0.9637 0.3507 0.054 Uiso 1 1 calc R
C35 C 0.2716(3) 0.52315(17) 0.43337(13) 0.0200(5) Uani 1 1 d .
H35A H 0.3369 0.4858 0.4020 0.024 Uiso 1 1 calc R
H35B H 0.3072 0.5169 0.4902 0.024 Uiso 1 1 calc R
C36 C 0.0433(3) 0.43126(16) 0.33869(13) 0.0189(4) Uani 1 1 d .
C37 C 0.1316(3) 0.38205(18) 0.29101(14) 0.0255(5) Uani 1 1 d .
H37A H 0.2417 0.3834 0.3071 0.031 Uiso 1 1 calc R
C38 C 0.0587(3) 0.33011(19) 0.21891(15) 0.0309(6) Uani 1 1 d .
H38A H 0.1210 0.2969 0.1867 0.037 Uiso 1 1 calc R
C39 C -0.0983(3) 0.32618(18) 0.19406(14) 0.0289(6) Uani 1 1 d .
H39A H -0.1455 0.2881 0.1462 0.035 Uiso 1 1 calc R
C40 C -0.1919(3) 0.37878(17) 0.23935(13) 0.0229(5) Uani 1 1 d .
C41 C -0.1202(3) 0.43297(16) 0.31180(12) 0.0178(4) Uani 1 1 d .
C42 C -0.2092(3) 0.49505(15) 0.35316(12) 0.0165(4) Uani 1 1 d .
C43 C -0.3640(3) 0.50074(17) 0.32316(13) 0.0217(5) Uani 1 1 d .
H43A H -0.4226 0.5433 0.3500 0.026 Uiso 1 1 calc R
C44 C -0.4354(3) 0.44373(18) 0.25296(14) 0.0253(5) Uani 1 1 d .
H44A H -0.5429 0.4471 0.2334 0.030 Uiso 1 1 calc R
C45 C -0.3528(3) 0.38352(18) 0.21242(14) 0.0265(5) Uani 1 1 d .
H45A H -0.4039 0.3445 0.1657 0.032 Uiso 1 1 calc R
C46 C -0.0935(3) 0.70972(16) 0.35865(13) 0.0197(5) Uani 1 1 d .
H46A H 0.0189 0.7063 0.3538 0.024 Uiso 1 1 calc R
H46B H -0.1581 0.6694 0.3124 0.024 Uiso 1 1 calc R
C47 C -0.1218(4) 0.8177(2) 0.35391(18) 0.0421(7) Uani 1 1 d .
H47A H -0.0625 0.8464 0.3128 0.050 Uiso 1 1 calc R
H47B H -0.2356 0.8180 0.3355 0.050 Uiso 1 1 calc R
C48 C -0.0763(4) 0.8861(2) 0.4294(2) 0.0544(9) Uani 1 1 d .
H48A H -0.0504 0.9555 0.4153 0.065 Uiso 1 1 calc R
H48B H 0.0201 0.8673 0.4595 0.065 Uiso 1 1 calc R
C49 C -0.2057(4) 0.8825(2) 0.4821(2) 0.0497(8) Uani 1 1 d .
H49A H -0.1779 0.9391 0.5234 0.060 Uiso 1 1 calc R
H49B H -0.3056 0.8922 0.4495 0.060 Uiso 1 1 calc R
C50 C -0.2342(4) 0.7880(2) 0.52217(17) 0.0447(8) Uani 1 1 d .
H50A H -0.3219 0.7929 0.5537 0.054 Uiso 1 1 calc R
H50B H -0.1383 0.7824 0.5596 0.054 Uiso 1 1 calc R
C51 C -0.2747(3) 0.69267(19) 0.46675(15) 0.0297(6) Uani 1 1 d .
H51A H -0.3219 0.6381 0.4959 0.036 Uiso 1 1 calc R
H51B H -0.3548 0.7032 0.4220 0.036 Uiso 1 1 calc R
C52 C -0.1310(3) 0.66116(16) 0.43392(13) 0.0189(5) Uani 1 1 d .
H52A H -0.0386 0.6860 0.4754 0.023 Uiso 1 1 calc R
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
C10 N1 C1 116.31(17) .
C10 N1 C9 121.53(18) .
C1 N1 C9 121.96(17) .
C16 N2 C1 112.43(17) .
C16 N2 C26 116.01(17) .
C1 N2 C26 119.38(17) .
C36 N3 C27 116.68(17) .
C36 N3 C35 122.13(18) .
C27 N3 C35 118.00(17) .
C42 N4 C27 113.59(17) .
C42 N4 C52 121.23(17) .
C27 N4 C52 118.44(17) .
C1 C1 N1 123.6(2) 2_675
C1 C1 N2 120.5(2) 2_675
N1 C1 N2 115.31(17) .
C3 C2 C7 121.2(2) .
C2 C3 C4 121.2(2) .
C5 C4 C3 117.9(2) .
C5 C4 C8 121.6(2) .
C3 C4 C8 120.4(2) .
C4 C5 C6 121.0(2) .
C5 C6 C7 121.3(2) .
C6 C7 C2 117.4(2) .
C6 C7 C9 119.4(2) .
C2 C7 C9 123.2(2) .
N1 C9 C7 113.91(18) .
C11 C10 N1 123.7(2) .
C11 C10 C15 118.8(2) .
N1 C10 C15 117.46(19) .
C10 C11 C12 120.2(2) .
C13 C12 C11 121.9(2) .
C12 C13 C14 119.7(2) .
C13 C14 C15 119.2(2) .
C13 C14 C19 121.9(2) .
C15 C14 C19 118.9(2) .
C14 C15 C16 119.4(2) .
C14 C15 C10 120.1(2) .
C16 C15 C10 120.32(19) .
C17 C16 N2 120.9(2) .
C17 C16 C15 120.0(2) .
N2 C16 C15 119.02(19) .
C16 C17 C18 120.1(2) .
C19 C18 C17 121.4(2) .
C18 C19 C14 120.2(2) .
C26 C20 C21 113.30(19) .
C22 C21 C20 114.8(2) .
C21 C22 C23 114.6(2) .
C22 C23 C24 113.7(2) .
C23 C24 C25 113.5(2) .
C26 C25 C24 115.75(19) .
N2 C26 C25 109.97(17) .
N2 C26 C20 111.28(17) .
C25 C26 C20 115.69(19) .
C27 C27 N4 121.4(2) 2_566
C27 C27 N3 121.2(2) 2_566
N4 C27 N3 117.16(17) .
C29 C28 C33 120.4(2) .
C30 C29 C28 121.6(2) .
C29 C30 C31 117.7(2) .
C29 C30 C34 120.6(2) .
C31 C30 C34 121.6(2) .
C32 C31 C30 121.1(2) .
C31 C32 C33 120.9(2) .
C32 C33 C28 118.2(2) .
C32 C33 C35 120.3(2) .
C28 C33 C35 121.4(2) .
N3 C35 C33 113.43(18) .
C37 C36 N3 123.1(2) .
C37 C36 C41 119.2(2) .
N3 C36 C41 117.67(19) .
C36 C37 C38 120.1(2) .
C39 C38 C37 121.7(2) .
C38 C39 C40 120.1(2) .
C45 C40 C39 121.9(2) .
C45 C40 C41 118.9(2) .
C39 C40 C41 119.1(2) .
C40 C41 C42 119.3(2) .
C40 C41 C36 119.6(2) .
C42 C41 C36 120.9(2) .
C43 C42 N4 121.9(2) .
C43 C42 C41 119.9(2) .
N4 C42 C41 118.21(19) .
C42 C43 C44 120.2(2) .
C45 C44 C43 121.0(2) .
C44 C45 C40 120.6(2) .
C47 C46 C52 116.34(19) .
C48 C47 C46 116.9(3) .
C47 C48 C49 113.2(3) .
C50 C49 C48 115.2(3) .
C49 C50 C51 115.2(3) .
C52 C51 C50 112.7(2) .
N4 C52 C51 113.96(18) .
N4 C52 C46 110.62(17) .
C51 C52 C46 114.58(19) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C10 1.393(3) .
N1 C1 1.424(3) .
N1 C9 1.469(3) .
N2 C16 1.417(3) .
N2 C1 1.431(3) .
N2 C26 1.500(3) .
N3 C36 1.394(3) .
N3 C27 1.420(3) .
N3 C35 1.471(3) .
N4 C42 1.404(3) .
N4 C27 1.416(3) .
N4 C52 1.495(3) .
C1 C1 1.348(4) 2_675
C2 C3 1.378(3) .
C2 C7 1.395(3) .
C3 C4 1.390(4) .
C4 C5 1.382(4) .
C4 C8 1.514(3) .
C5 C6 1.386(3) .
C6 C7 1.388(3) .
C7 C9 1.513(3) .
C10 C11 1.383(3) .
C10 C15 1.434(3) .
C11 C12 1.409(3) .
C12 C13 1.365(4) .
C13 C14 1.417(3) .
C14 C15 1.418(3) .
C14 C19 1.423(3) .
C15 C16 1.425(3) .
C16 C17 1.380(3) .
C17 C18 1.403(3) .
C18 C19 1.365(4) .
C20 C26 1.531(3) .
C20 C21 1.535(3) .
C21 C22 1.523(4) .
C22 C23 1.525(4) .
C23 C24 1.527(3) .
C24 C25 1.529(3) .
C25 C26 1.526(3) .
C27 C27 1.340(4) 2_566
C28 C29 1.386(3) .
C28 C33 1.396(3) .
C29 C30 1.388(3) .
C30 C31 1.392(3) .
C30 C34 1.501(3) .
C31 C32 1.387(3) .
C32 C33 1.389(3) .
C33 C35 1.507(3) .
C36 C37 1.383(3) .
C36 C41 1.426(3) .
C37 C38 1.405(4) .
C38 C39 1.356(4) .
C39 C40 1.414(3) .
C40 C45 1.413(3) .
C40 C41 1.419(3) .
C41 C42 1.425(3) .
C42 C43 1.378(3) .
C43 C44 1.404(3) .
C44 C45 1.364(4) .
C46 C47 1.521(3) .
C46 C52 1.533(3) .
C47 C48 1.513(5) .
C48 C49 1.520(5) .
C49 C50 1.498(5) .
C50 C51 1.524(4) .
C51 C52 1.523(3) .
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_4
C10 N1 C1 C1 -124.0(3) 2_675
C9 N1 C1 C1 50.9(4) 2_675
C10 N1 C1 N2 46.5(2) .
C9 N1 C1 N2 -138.56(19) .
C16 N2 C1 C1 121.2(3) 2_675
C26 N2 C1 C1 -97.8(3) 2_675
C16 N2 C1 N1 -49.6(2) .
C26 N2 C1 N1 91.3(2) .
C7 C2 C3 C4 0.5(4) .
C2 C3 C4 C5 -1.6(4) .
C2 C3 C4 C8 177.1(2) .
C3 C4 C5 C6 0.6(4) .
C8 C4 C5 C6 -178.1(2) .
C4 C5 C6 C7 1.6(4) .
C5 C6 C7 C2 -2.7(3) .
C5 C6 C7 C9 176.9(2) .
C3 C2 C7 C6 1.6(3) .
C3 C2 C7 C9 -177.9(2) .
C10 N1 C9 C7 -91.5(2) .
C1 N1 C9 C7 93.8(2) .
C6 C7 C9 N1 -119.6(2) .
C2 C7 C9 N1 59.9(3) .
C1 N1 C10 C11 163.1(2) .
C9 N1 C10 C11 -11.8(3) .
C1 N1 C10 C15 -16.1(3) .
C9 N1 C10 C15 168.91(18) .
N1 C10 C11 C12 -175.3(2) .
C15 C10 C11 C12 3.9(3) .
C10 C11 C12 C13 -1.8(4) .
C11 C12 C13 C14 -1.8(4) .
C12 C13 C14 C15 3.1(3) .
C12 C13 C14 C19 -173.9(2) .
C13 C14 C15 C16 -175.4(2) .
C19 C14 C15 C16 1.8(3) .
C13 C14 C15 C10 -1.0(3) .
C19 C14 C15 C10 176.2(2) .
C11 C10 C15 C14 -2.5(3) .
N1 C10 C15 C14 176.75(19) .
C11 C10 C15 C16 171.8(2) .
N1 C10 C15 C16 -8.9(3) .
C1 N2 C16 C17 -156.4(2) .
C26 N2 C16 C17 61.2(3) .
C1 N2 C16 C15 24.2(3) .
C26 N2 C16 C15 -118.2(2) .
C14 C15 C16 C17 -0.7(3) .
C10 C15 C16 C17 -175.1(2) .
C14 C15 C16 N2 178.77(18) .
C10 C15 C16 N2 4.4(3) .
N2 C16 C17 C18 -179.8(2) .
C15 C16 C17 C18 -0.4(3) .
C16 C17 C18 C19 0.3(4) .
C17 C18 C19 C14 0.8(4) .
C13 C14 C19 C18 175.2(2) .
C15 C14 C19 C18 -1.8(3) .
C26 C20 C21 C22 -90.4(3) .
C20 C21 C22 C23 43.2(3) .
C21 C22 C23 C24 37.8(3) .
C22 C23 C24 C25 -90.4(2) .
C23 C24 C25 C26 71.3(3) .
C16 N2 C26 C25 -168.62(18) .
C1 N2 C26 C25 51.7(2) .
C16 N2 C26 C20 61.8(2) .
C1 N2 C26 C20 -77.8(2) .
C24 C25 C26 N2 -175.23(18) .
C24 C25 C26 C20 -48.1(3) .
C21 C20 C26 N2 -166.46(19) .
C21 C20 C26 C25 67.1(3) .
C42 N4 C27 C27 -127.5(3) 2_566
C52 N4 C27 C27 80.9(3) 2_566
C42 N4 C27 N3 46.9(2) .
C52 N4 C27 N3 -104.7(2) .
C36 N3 C27 C27 135.1(3) 2_566
C35 N3 C27 C27 -64.6(3) 2_566
C36 N3 C27 N4 -39.3(3) .
C35 N3 C27 N4 121.0(2) .
C33 C28 C29 C30 -0.6(3) .
C28 C29 C30 C31 0.5(3) .
C28 C29 C30 C34 -179.1(2) .
C29 C30 C31 C32 0.1(4) .
C34 C30 C31 C32 179.7(2) .
C30 C31 C32 C33 -0.6(4) .
C31 C32 C33 C28 0.4(3) .
C31 C32 C33 C35 179.9(2) .
C29 C28 C33 C32 0.2(3) .
C29 C28 C33 C35 -179.3(2) .
C36 N3 C35 C33 90.1(2) .
C27 N3 C35 C33 -69.0(2) .
C32 C33 C35 N3 98.5(2) .
C28 C33 C35 N3 -82.0(3) .
C27 N3 C36 C37 -168.7(2) .
C35 N3 C36 C37 31.9(3) .
C27 N3 C36 C41 9.4(3) .
C35 N3 C36 C41 -150.0(2) .
N3 C36 C37 C38 174.7(2) .
C41 C36 C37 C38 -3.3(3) .
C36 C37 C38 C39 -0.2(4) .
C37 C38 C39 C40 2.8(4) .
C38 C39 C40 C45 174.6(2) .
C38 C39 C40 C41 -1.8(3) .
C45 C40 C41 C42 -3.5(3) .
C39 C40 C41 C42 173.0(2) .
C45 C40 C41 C36 -178.2(2) .
C39 C40 C41 C36 -1.7(3) .
C37 C36 C41 C40 4.2(3) .
N3 C36 C41 C40 -173.93(19) .
C37 C36 C41 C42 -170.4(2) .
N3 C36 C41 C42 11.5(3) .
C27 N4 C42 C43 156.23(19) .
C52 N4 C42 C43 -53.0(3) .
C27 N4 C42 C41 -25.1(3) .
C52 N4 C42 C41 125.7(2) .
C40 C41 C42 C43 0.9(3) .
C36 C41 C42 C43 175.56(19) .
C40 C41 C42 N4 -177.79(18) .
C36 C41 C42 N4 -3.2(3) .
N4 C42 C43 C44 -179.8(2) .
C41 C42 C43 C44 1.5(3) .
C42 C43 C44 C45 -1.3(3) .
C43 C44 C45 C40 -1.4(4) .
C39 C40 C45 C44 -172.7(2) .
C41 C40 C45 C44 3.8(3) .
C52 C46 C47 C48 39.9(4) .
C46 C47 C48 C49 -85.7(4) .
C47 C48 C49 C50 70.9(4) .
C48 C49 C50 C51 -56.8(4) .
C49 C50 C51 C52 75.4(3) .
C42 N4 C52 C51 87.0(2) .
C27 N4 C52 C51 -123.6(2) .
C42 N4 C52 C46 -43.8(3) .
C27 N4 C52 C46 105.6(2) .
C50 C51 C52 N4 144.8(2) .
C50 C51 C52 C46 -86.4(3) .
C47 C46 C52 N4 167.1(2) .
C47 C46 C52 C51 36.6(3) .
