#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/66/1516624.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_1516624
loop_
_publ_author_name
'Muranaka, Atsuya'
'Ohira, Shino'
'Toriumi, Naoyuki'
'Hirayama, Machiko'
'Kyotani, Fumiko'
'Mori, Yukie'
'Hashizume, Daisuke'
'Uchiyama, Masanobu'
_publ_section_title
;
 Unraveling the Electronic Structure of Azolehemiporphyrazines: Direct
 Spectroscopic Observation of Magnetic Dipole Allowed Nature of the Lowest
 π-π* Transition of 20π-Electron Porphyrinoids.
;
_journal_issue                   25
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              4415
_journal_page_last               4424
_journal_paper_doi               10.1021/jp5001557
_journal_volume                  118
_journal_year                    2014
_chemical_formula_moiety
'C52 H44 N12 O4, 2(C H4 O), 1.22(C H Cl3), 0.79(H2 O)'
_chemical_formula_sum            'C55.22 H54.8 Cl3.65 N12 O6.79'
_chemical_formula_weight         1124.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 94.6790(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.0326(3)
_cell_length_b                   13.7368(3)
_cell_length_c                   18.1386(5)
_cell_measurement_reflns_used    42877
_cell_measurement_temperature    90
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      1.96
_cell_volume                     2988.13(13)
_computing_cell_refinement       HKL2000
_computing_data_collection       CrystalClear
_computing_data_reduction        HKL2000
_computing_molecular_graphics    SV
_computing_publication_material  SHELXL-97
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku AFC-8 with Saturn70 CCD'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41751
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1173
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.004
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         6799
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0812
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1371P)²+3.2550P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2288
_refine_ls_wR_factor_ref         0.2567
_reflns_number_gt                4674
_reflns_number_total             6799
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jp5001557_si_003.cif
_cod_data_source_block           110713-Ohira
_cod_depositor_comments
'Adding full bibliography for 1516624--1516626.cif.'
_cod_original_sg_symbol_Hall     '-P 2yc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C55.22 H54.80 Cl3.65 N12 O6.79'
_cod_database_code               1516624
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.51889(18) 0.38879(17) 0.57304(12) 0.0265(5) Uani 1 1 d . . .
H1 H 0.5087 0.4363 0.5406 0.032 Uiso 1 1 calc R . .
C1 C 0.4373(2) 0.35601(19) 0.61637(14) 0.0261(6) Uani 1 1 d . . .
C2 C 0.4898(2) 0.27766(19) 0.66291(15) 0.0270(6) Uani 1 1 d . . .
C3 C 0.4500(2) 0.2220(2) 0.71922(15) 0.0289(6) Uani 1 1 d . . .
H3 H 0.3749 0.2273 0.7313 0.035 Uiso 1 1 calc R . .
C4 C 0.5236(2) 0.1585(2) 0.75698(15) 0.0293(6) Uani 1 1 d . . .
C5 C 0.6350(2) 0.1487(2) 0.73778(15) 0.0286(6) Uani 1 1 d . . .
C6 C 0.6726(2) 0.2025(2) 0.67998(15) 0.0292(6) Uani 1 1 d . . .
H6 H 0.7463 0.1953 0.6656 0.035 Uiso 1 1 calc R . .
C7 C 0.5985(2) 0.2672(2) 0.64408(15) 0.0282(6) Uani 1 1 d . . .
C8 C 0.6183(2) 0.3387(2) 0.58622(14) 0.0266(6) Uani 1 1 d . . .
N2 N 0.71184(19) 0.35021(17) 0.55770(12) 0.0284(5) Uani 1 1 d . . .
C9 C 0.7239(2) 0.42245(19) 0.50534(14) 0.0255(5) Uani 1 1 d . . .
N3 N 0.64273(18) 0.48157(16) 0.47282(11) 0.0252(5) Uani 1 1 d . . .
C10 C 0.6996(2) 0.53835(19) 0.42898(14) 0.0242(5) Uani 1 1 d . . .
N4 N 0.80814(18) 0.51318(16) 0.43515(12) 0.0261(5) Uani 1 1 d . . .
H4 H 0.8602 0.5409 0.4109 0.031 Uiso 1 1 calc R . .
N5 N 0.82582(19) 0.43859(17) 0.48436(12) 0.0278(5) Uani 1 1 d . . .
N6 N 0.66424(18) 0.61393(16) 0.38266(12) 0.0261(5) Uani 1 1 d . . .
O1 O 0.49656(17) 0.09952(15) 0.81376(11) 0.0345(5) Uani 1 1 d . . .
C11 C 0.4009(2) 0.1231(2) 0.84888(16) 0.0326(6) Uani 1 1 d . . .
C12 C 0.4079(3) 0.1962(2) 0.90201(17) 0.0388(7) Uani 1 1 d . . .
C13 C 0.3135(3) 0.2151(3) 0.9399(2) 0.0494(9) Uani 1 1 d . . .
H13 H 0.3159 0.2648 0.9764 0.059 Uiso 1 1 calc R . .
C14 C 0.2172(3) 0.1622(3) 0.9245(2) 0.0569(11) Uani 1 1 d . . .
H14 H 0.1535 0.1760 0.9504 0.068 Uiso 1 1 calc R . .
C15 C 0.2125(3) 0.0892(3) 0.8719(2) 0.0566(11) Uani 1 1 d . . .
H15 H 0.1458 0.0525 0.8629 0.068 Uiso 1 1 calc R . .
C16 C 0.3043(3) 0.0684(3) 0.83174(18) 0.0435(8) Uani 1 1 d . . .
C17 C 0.5131(3) 0.2543(3) 0.91752(19) 0.0463(8) Uani 1 1 d . . .
H17A H 0.5222 0.2988 0.8762 0.069 Uiso 1 1 calc R . .
H17B H 0.5771 0.2101 0.9235 0.069 Uiso 1 1 calc R . .
H17C H 0.5084 0.2920 0.9630 0.069 Uiso 1 1 calc R . .
C18 C 0.3006(4) -0.0070(3) 0.7724(2) 0.0593(10) Uani 1 1 d . . .
H18A H 0.2900 0.0247 0.7240 0.089 Uiso 1 1 calc R . .
H18B H 0.2385 -0.0517 0.7785 0.089 Uiso 1 1 calc R . .
H18C H 0.3708 -0.0434 0.7759 0.089 Uiso 1 1 calc R . .
O2 O 0.70155(16) 0.08598(14) 0.78084(10) 0.0307(5) Uani 1 1 d . . .
C19 C 0.7983(2) 0.0548(2) 0.74911(16) 0.0325(6) Uani 1 1 d . . .
C20 C 0.7865(3) -0.0269(2) 0.70277(18) 0.0437(8) Uani 1 1 d . . .
C21 C 0.8804(4) -0.0604(4) 0.6713(2) 0.0657(12) Uani 1 1 d . . .
H21 H 0.8756 -0.1166 0.6406 0.079 Uiso 1 1 calc R . .
C22 C 0.9798(4) -0.0130(4) 0.6842(3) 0.0752(15) Uani 1 1 d . . .
H22 H 1.0429 -0.0356 0.6609 0.090 Uiso 1 1 calc R . .
C23 C 0.9911(3) 0.0670(4) 0.7301(2) 0.0650(13) Uani 1 1 d . . .
H23 H 1.0615 0.0982 0.7385 0.078 Uiso 1 1 calc R . .
C24 C 0.8973(3) 0.1033(3) 0.76523(19) 0.0463(8) Uani 1 1 d . . .
C25 C 0.6750(4) -0.0738(3) 0.6869(2) 0.0570(10) Uani 1 1 d . . .
H25A H 0.6278 -0.0322 0.6535 0.085 Uiso 1 1 calc R . .
H25B H 0.6398 -0.0828 0.7333 0.085 Uiso 1 1 calc R . .
H25C H 0.6844 -0.1372 0.6635 0.085 Uiso 1 1 calc R . .
C26 C 0.9041(4) 0.1886(3) 0.8159(2) 0.0636(12) Uani 1 1 d . . .
H26A H 0.8439 0.2344 0.8010 0.095 Uiso 1 1 calc R . .
H26B H 0.9762 0.2210 0.8135 0.095 Uiso 1 1 calc R . .
H26C H 0.8965 0.1667 0.8667 0.095 Uiso 1 1 calc R . .
O1M O 0.9986(6) 0.4038(4) 0.5997(4) 0.0380(12) Uani 0.584(9) 1 d PD A 1
H1M H 0.9462 0.4109 0.5666 0.057 Uiso 0.584(9) 1 calc PR A 1
C1M C 0.9885(11) 0.3066(4) 0.6358(6) 0.051(2) Uani 0.584(9) 1 d PD A 1
H1M1 H 1.0579 0.2918 0.6658 0.077 Uiso 0.584(9) 1 calc PR A 1
H1M2 H 0.9746 0.2565 0.5978 0.077 Uiso 0.584(9) 1 calc PR A 1
H1M3 H 0.9265 0.3080 0.6676 0.077 Uiso 0.584(9) 1 calc PR A 1
O2M O 1.0089(9) 0.3719(7) 0.5784(5) 0.0380(12) Uani 0.416(9) 1 d PD A 2
H2M H 0.9518 0.3854 0.5505 0.057 Uiso 0.416(9) 1 calc PR A 2
C2M C 0.9747(16) 0.3411(11) 0.6525(6) 0.051(2) Uani 0.416(9) 1 d PD A 2
H2M1 H 1.0414 0.3268 0.6854 0.077 Uiso 0.416(9) 1 calc PR A 2
H2M2 H 0.9281 0.2827 0.6468 0.077 Uiso 0.416(9) 1 calc PR A 2
H2M3 H 0.9325 0.3937 0.6737 0.077 Uiso 0.416(9) 1 calc PR A 2
C27 C 0.7501(3) -0.0051(3) 0.4908(3) 0.093(4) Uani 0.478(3) 1 d PD B 3
H27 H 0.7487 -0.0177 0.5450 0.111 Uiso 0.478(3) 1 calc PR B 3
Cl1 Cl 0.8479(3) -0.0829(2) 0.4560(5) 0.1002(13) Uani 0.478(3) 1 d PD B 3
Cl2 Cl 0.6173(3) -0.0281(3) 0.4483(3) 0.1117(14) Uani 0.478(3) 1 d PD B 3
Cl3 Cl 0.7866(4) 0.1165(2) 0.4785(4) 0.157(2) Uani 0.478(3) 1 d PD B 3
C28 C 0.7932(11) 0.0316(10) 0.5073(10) 0.093(4) Uani 0.130(4) 1 d PD C 4
H28 H 0.8173 0.0257 0.5612 0.111 Uiso 0.130(4) 1 calc PR C 4
Cl4 Cl 0.8614(15) -0.0578(11) 0.460(2) 0.1002(13) Uani 0.130(4) 1 d PD C 4
Cl5 Cl 0.6490(11) 0.0150(10) 0.4952(10) 0.1117(14) Uani 0.130(4) 1 d PD C 4
Cl6 Cl 0.8290(13) 0.1475(9) 0.4775(14) 0.157(2) Uani 0.130(4) 1 d PD C 4
O1W O 0.7406(14) 0.1283(11) 0.3825(7) 0.048(5) Uani 0.160(8) 1 d P D 5
O2W O 0.921(3) 0.115(2) 0.4703(14) 0.048(5) Uiso 0.114(9) 1 d P E 6
O3W O 0.881(3) 0.088(2) 0.4585(13) 0.048(5) Uiso 0.119(10) 1 d P F 7
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C1 N1 C8 112.6(2) .
C1 N1 H1 123.7 .
C8 N1 H1 123.7 .
N6 C1 N1 128.3(2) 3_666
N6 C1 C2 125.9(2) 3_666
N1 C1 C2 105.8(2) .
C7 C2 C3 120.8(2) .
C7 C2 C1 107.6(2) .
C3 C2 C1 131.5(3) .
C4 C3 C2 117.7(3) .
C4 C3 H3 121.2 .
C2 C3 H3 121.2 .
O1 C4 C3 124.2(2) .
O1 C4 C5 114.5(2) .
C3 C4 C5 121.2(2) .
O2 C5 C6 123.5(2) .
O2 C5 C4 116.0(2) .
C6 C5 C4 120.4(2) .
C7 C6 C5 117.5(3) .
C7 C6 H6 121.3 .
C5 C6 H6 121.3 .
C6 C7 C2 122.4(2) .
C6 C7 C8 129.0(2) .
C2 C7 C8 108.5(2) .
N2 C8 N1 130.0(2) .
N2 C8 C7 124.5(2) .
N1 C8 C7 105.5(2) .
C8 N2 C9 120.4(2) .
N5 C9 N3 114.8(2) .
N5 C9 N2 117.6(2) .
N3 C9 N2 127.5(2) .
C10 N3 C9 102.7(2) .
N3 C10 N4 109.9(2) .
N3 C10 N6 130.6(2) .
N4 C10 N6 119.5(2) .
C10 N4 N5 110.2(2) .
C10 N4 H4 124.9 .
N5 N4 H4 124.9 .
C9 N5 N4 102.4(2) .
C1 N6 C10 118.5(2) 3_666
C4 O1 C11 117.4(2) .
C12 C11 C16 123.1(3) .
C12 C11 O1 118.5(3) .
C16 C11 O1 118.3(3) .
C11 C12 C13 118.0(3) .
C11 C12 C17 121.1(3) .
C13 C12 C17 120.9(3) .
C14 C13 C12 120.4(4) .
C14 C13 H13 119.8 .
C12 C13 H13 119.8 .
C13 C14 C15 120.6(3) .
C13 C14 H14 119.7 .
C15 C14 H14 119.7 .
C14 C15 C16 121.1(3) .
C14 C15 H15 119.4 .
C16 C15 H15 119.4 .
C11 C16 C15 116.8(4) .
C11 C16 C18 120.6(3) .
C15 C16 C18 122.6(3) .
C12 C17 H17A 109.5 .
C12 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
C12 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
C16 C18 H18A 109.5 .
C16 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C16 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C5 O2 C19 114.9(2) .
C24 C19 C20 123.9(3) .
C24 C19 O2 119.8(3) .
C20 C19 O2 116.3(3) .
C21 C20 C19 117.9(4) .
C21 C20 C25 121.7(4) .
C19 C20 C25 120.4(3) .
C22 C21 C20 120.2(4) .
C22 C21 H21 119.9 .
C20 C21 H21 119.9 .
C21 C22 C23 121.7(4) .
C21 C22 H22 119.1 .
C23 C22 H22 119.1 .
C22 C23 C24 120.3(4) .
C22 C23 H23 119.9 .
C24 C23 H23 119.9 .
C19 C24 C23 116.0(4) .
C19 C24 C26 121.1(3) .
C23 C24 C26 122.9(4) .
C20 C25 H25A 109.5 .
C20 C25 H25B 109.5 .
H25A C25 H25B 109.5 .
C20 C25 H25C 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
C24 C26 H26A 109.5 .
C24 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
C24 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
C2M O2M H2M 109.5 .
O2M C2M H2M1 109.5 .
O2M C2M H2M2 109.5 .
H2M1 C2M H2M2 109.5 .
O2M C2M H2M3 109.5 .
H2M1 C2M H2M3 109.5 .
H2M2 C2M H2M3 109.5 .
Cl2 C27 Cl1 110.44(17) .
Cl2 C27 Cl3 110.33(17) .
Cl1 C27 Cl3 110.81(17) .
Cl2 C27 H27 108.4 .
Cl1 C27 H27 108.4 .
Cl3 C27 H27 108.4 .
Cl6 C28 Cl4 110.47(18) .
Cl6 C28 Cl5 110.34(18) .
Cl4 C28 Cl5 110.40(18) .
Cl6 C28 H28 108.5 .
Cl4 C28 H28 108.5 .
Cl5 C28 H28 108.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.382(3) .
N1 C8 1.384(3) .
N1 H1 0.8800 .
C1 N6 1.291(3) 3_666
C1 C2 1.478(4) .
C2 C7 1.386(4) .
C2 C3 1.392(4) .
C3 C4 1.384(4) .
C3 H3 0.9500 .
C4 O1 1.370(3) .
C4 C5 1.419(4) .
C5 O2 1.375(3) .
C5 C6 1.389(4) .
C6 C7 1.383(4) .
C6 H6 0.9500 .
C7 C8 1.472(4) .
C8 N2 1.286(3) .
N2 C9 1.389(3) .
C9 N5 1.332(3) .
C9 N3 1.366(3) .
N3 C10 1.341(3) .
C10 N4 1.347(3) .
C10 N6 1.381(3) .
N4 N5 1.364(3) .
N4 H4 0.8800 .
N6 C1 1.291(3) 3_666
O1 C11 1.399(3) .
C11 C12 1.390(5) .
C11 C16 1.397(5) .
C12 C13 1.398(4) .
C12 C17 1.504(5) .
C13 C14 1.376(6) .
C13 H13 0.9500 .
C14 C15 1.383(6) .
C14 H14 0.9500 .
C15 C16 1.402(5) .
C15 H15 0.9500 .
C16 C18 1.491(6) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
O2 C19 1.407(3) .
C19 C24 1.375(5) .
C19 C20 1.401(5) .
C20 C21 1.386(5) .
C20 C25 1.496(6) .
C21 C22 1.366(7) .
C21 H21 0.9500 .
C22 C23 1.379(7) .
C22 H22 0.9500 .
C23 C24 1.430(6) .
C23 H23 0.9500 .
C24 C26 1.488(6) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
O1M C1M 1.496(2) .
O1M H1M 0.8400 .
C1M H1M1 0.9800 .
C1M H1M2 0.9800 .
C1M H1M3 0.9800 .
O2M C2M 1.498(2) .
O2M H2M 0.8400 .
C2M H2M1 0.9800 .
C2M H2M2 0.9800 .
C2M H2M3 0.9800 .
C27 Cl2 1.746(2) .
C27 Cl1 1.746(2) .
C27 Cl3 1.746(2) .
C27 H27 1.0000 .
C28 Cl6 1.746(2) .
C28 Cl4 1.746(2) .
C28 Cl5 1.746(2) .
C28 H28 1.0000 .
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_4
C8 N1 C1 N6 -179.3(3) . 3_666
C8 N1 C1 C2 0.8(3) . .
N6 C1 C2 C7 179.2(3) 3_666 .
N1 C1 C2 C7 -0.9(3) . .
N6 C1 C2 C3 -3.6(5) 3_666 .
N1 C1 C2 C3 176.3(3) . .
C7 C2 C3 C4 2.1(4) . .
C1 C2 C3 C4 -174.8(3) . .
C2 C3 C4 O1 179.7(3) . .
C2 C3 C4 C5 -1.6(4) . .
O1 C4 C5 O2 -3.4(4) . .
C3 C4 C5 O2 177.8(2) . .
O1 C4 C5 C6 178.5(3) . .
C3 C4 C5 C6 -0.4(4) . .
O2 C5 C6 C7 -176.2(3) . .
C4 C5 C6 C7 1.8(4) . .
C5 C6 C7 C2 -1.4(4) . .
C5 C6 C7 C8 174.1(3) . .
C3 C2 C7 C6 -0.6(4) . .
C1 C2 C7 C6 177.0(3) . .
C3 C2 C7 C8 -176.9(2) . .
C1 C2 C7 C8 0.7(3) . .
C1 N1 C8 N2 -178.5(3) . .
C1 N1 C8 C7 -0.4(3) . .
C6 C7 C8 N2 2.1(5) . .
C2 C7 C8 N2 178.1(3) . .
C6 C7 C8 N1 -176.2(3) . .
C2 C7 C8 N1 -0.2(3) . .
N1 C8 N2 C9 0.5(4) . .
C7 C8 N2 C9 -177.4(2) . .
C8 N2 C9 N5 172.1(3) . .
C8 N2 C9 N3 -6.6(4) . .
N5 C9 N3 C10 -0.3(3) . .
N2 C9 N3 C10 178.5(3) . .
C9 N3 C10 N4 0.5(3) . .
C9 N3 C10 N6 -178.8(3) . .
N3 C10 N4 N5 -0.5(3) . .
N6 C10 N4 N5 178.9(2) . .
N3 C9 N5 N4 0.0(3) . .
N2 C9 N5 N4 -178.9(2) . .
C10 N4 N5 C9 0.3(3) . .
N3 C10 N6 C1 6.7(4) . 3_666
N4 C10 N6 C1 -172.5(2) . 3_666
C3 C4 O1 C11 -18.2(4) . .
C5 C4 O1 C11 163.0(3) . .
C4 O1 C11 C12 -80.4(3) . .
C4 O1 C11 C16 103.0(3) . .
C16 C11 C12 C13 0.2(4) . .
O1 C11 C12 C13 -176.2(2) . .
C16 C11 C12 C17 -178.9(3) . .
O1 C11 C12 C17 4.7(4) . .
C11 C12 C13 C14 0.1(4) . .
C17 C12 C13 C14 179.2(3) . .
C12 C13 C14 C15 0.5(5) . .
C13 C14 C15 C16 -1.4(5) . .
C12 C11 C16 C15 -1.0(4) . .
O1 C11 C16 C15 175.4(3) . .
C12 C11 C16 C18 178.0(3) . .
O1 C11 C16 C18 -5.6(4) . .
C14 C15 C16 C11 1.6(5) . .
C14 C15 C16 C18 -177.4(3) . .
C6 C5 O2 C19 -20.0(4) . .
C4 C5 O2 C19 161.9(2) . .
C5 O2 C19 C24 94.5(3) . .
C5 O2 C19 C20 -86.3(3) . .
C24 C19 C20 C21 -0.1(5) . .
O2 C19 C20 C21 -179.2(3) . .
C24 C19 C20 C25 -178.6(3) . .
O2 C19 C20 C25 2.3(4) . .
C19 C20 C21 C22 -1.6(5) . .
C25 C20 C21 C22 176.9(4) . .
C20 C21 C22 C23 2.0(6) . .
C21 C22 C23 C24 -0.7(6) . .
C20 C19 C24 C23 1.4(4) . .
O2 C19 C24 C23 -179.6(3) . .
C20 C19 C24 C26 -179.0(3) . .
O2 C19 C24 C26 0.1(4) . .
C22 C23 C24 C19 -1.0(5) . .
C22 C23 C24 C26 179.4(4) . .
