#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:23:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179058 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/20/4302044.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_4302044
loop_
_publ_author_name
'P. Bhyrappa'
'C. Arunkumar'
'B. Varghese'
_publ_contact_author_address
'Dept. of Chem., Indian Institute of Technology Madras, Chennai 600 036, India'
_publ_contact_author_email       pbhyrappa@hotmail.com
_publ_contact_author_fax         091-44-2257-0509
_publ_contact_author_name        'P. Bhyrappa'
_publ_contact_author_phone       091-44-2257-4222
_publ_section_title
;
Influence of Mixed Substituents on the Macrocyclic Ring Distortions of Free
Base Porphyrins and Their Metal Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3954
_journal_page_last               3965
_journal_paper_doi               10.1021/ic801618m
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C68 H42 Cl4 N4, 2(C H4 O)'
_chemical_formula_sum            'C70 H50 Cl4 N4 O2'
_chemical_formula_weight         1120.94
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.6770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8098(6)
_cell_length_b                   27.6166(8)
_cell_length_c                   13.7545(4)
_cell_measurement_reflns_used    8110
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      2.1
_cell_volume                     5859.0(3)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP32 (WINGX)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (WINGX)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'ω and φ scan'
_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  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            67771
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.32
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.252
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 2004'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.259
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         10308
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0666
_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)+(0.0925P)²+11.0785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1742
_refine_ls_wR_factor_ref         0.1928
_reflns_number_gt                7681
_reflns_number_total             10308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801618m_si_003_3.cif
_cod_data_source_block           H2TPP(Ph)4Cl4.2CH3OH
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4302044
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
C1 C 0.2736(2) 0.30027(11) 0.1865(2) 0.0238(7) Uani 1 1 d . . .
C2 C 0.2467(2) 0.34732(12) 0.2162(2) 0.0268(8) Uani 1 1 d . . .
C3 C 0.1596(2) 0.34755(11) 0.1966(2) 0.0253(7) Uani 1 1 d . . .
C4 C 0.1307(2) 0.30052(11) 0.1541(2) 0.0225(7) Uani 1 1 d . . .
C5 C 0.0452(2) 0.28511(12) 0.1119(2) 0.0240(7) Uani 1 1 d . . .
C6 C 0.0237(2) 0.23570(12) 0.0964(2) 0.0237(7) Uani 1 1 d . . .
C7 C -0.0475(2) 0.21458(12) 0.0259(2) 0.0237(7) Uani 1 1 d . . .
C8 C -0.0485(2) 0.16547(12) 0.0446(2) 0.0252(7) Uani 1 1 d . . .
C9 C 0.0237(2) 0.15491(12) 0.1254(2) 0.0252(7) Uani 1 1 d . . .
C10 C 0.0457(2) 0.10990(12) 0.1729(2) 0.0253(7) Uani 1 1 d . . .
C11 C 0.1310(2) 0.09788(12) 0.2214(2) 0.0265(8) Uani 1 1 d . . .
C12 C 0.1592(2) 0.05855(12) 0.2923(3) 0.0299(8) Uani 1 1 d . . .
C13 C 0.2464(2) 0.05825(12) 0.3119(2) 0.0293(8) Uani 1 1 d . . .
C14 C 0.2729(2) 0.09734(12) 0.2534(2) 0.0269(8) Uani 1 1 d . . .
C15 C 0.3574(2) 0.10930(12) 0.2436(2) 0.0275(8) Uani 1 1 d . . .
C16 C 0.3771(2) 0.15423(12) 0.2046(2) 0.0245(7) Uani 1 1 d . . .
C17 C 0.4465(2) 0.16463(12) 0.1561(2) 0.0242(7) Uani 1 1 d . . .
C18 C 0.4467(2) 0.21379(12) 0.1384(2) 0.0251(7) Uani 1 1 d . . .
C19 C 0.3776(2) 0.23498(12) 0.1770(2) 0.0233(7) Uani 1 1 d . . .
C20 C 0.3575(2) 0.28444(12) 0.1840(2) 0.0248(7) Uani 1 1 d . . .
C21 C -0.0242(2) 0.32212(12) 0.0814(2) 0.0295(8) Uani 1 1 d . . .
C22 C -0.0133(3) 0.36059(13) 0.0201(3) 0.0370(9) Uani 1 1 d . . .
H22 H 0.0372 0.3629 -0.0039 0.044 Uiso 1 1 calc R . .
C23 C -0.0772(3) 0.39541(15) -0.0051(3) 0.0535(12) Uani 1 1 d . . .
H23 H -0.0696 0.4208 -0.0468 0.064 Uiso 1 1 calc R . .
C24 C -0.1516(3) 0.39303(17) 0.0305(4) 0.0619(14) Uani 1 1 d . . .
H24 H -0.1939 0.4168 0.0139 0.074 Uiso 1 1 calc R . .
C25 C -0.1632(3) 0.35500(17) 0.0912(4) 0.0600(13) Uani 1 1 d . . .
H25 H -0.2135 0.3531 0.1155 0.072 Uiso 1 1 calc R . .
C26 C -0.1000(3) 0.31956(15) 0.1161(3) 0.0430(10) Uani 1 1 d . . .
H26 H -0.1086 0.2938 0.1564 0.052 Uiso 1 1 calc R . .
C27 C -0.0985(2) 0.23922(11) -0.0634(2) 0.0248(7) Uani 1 1 d . . .
C28 C -0.0563(2) 0.26249(12) -0.1284(2) 0.0294(8) Uani 1 1 d . . .
H28 H 0.0039 0.2635 -0.1145 0.035 Uiso 1 1 calc R . .
C29 C -0.1037(3) 0.28429(13) -0.2143(3) 0.0348(9) Uani 1 1 d . . .
H29 H -0.0749 0.2999 -0.2575 0.042 Uiso 1 1 calc R . .
C30 C -0.1930(3) 0.28309(15) -0.2361(3) 0.0415(10) Uani 1 1 d . . .
H30 H -0.2245 0.2981 -0.2932 0.050 Uiso 1 1 calc R . .
C31 C -0.2349(3) 0.25938(17) -0.1724(3) 0.0500(11) Uani 1 1 d . . .
H31 H -0.2952 0.2581 -0.1870 0.060 Uiso 1 1 calc R . .
C32 C -0.1885(2) 0.23752(15) -0.0872(3) 0.0401(9) Uani 1 1 d . . .
H32 H -0.2178 0.2214 -0.0451 0.048 Uiso 1 1 calc R . .
C33 C -0.1004(2) 0.12975(12) -0.0246(2) 0.0262(7) Uani 1 1 d . . .
C34 C -0.1844(3) 0.11650(14) -0.0212(3) 0.0392(9) Uani 1 1 d . . .
H34 H -0.2099 0.1292 0.0281 0.047 Uiso 1 1 calc R . .
C35 C -0.2304(3) 0.08443(16) -0.0906(3) 0.0491(11) Uani 1 1 d . . .
H35 H -0.2867 0.0758 -0.0879 0.059 Uiso 1 1 calc R . .
C36 C -0.1929(3) 0.06525(15) -0.1640(3) 0.0489(11) Uani 1 1 d . . .
H36 H -0.2237 0.0435 -0.2103 0.059 Uiso 1 1 calc R . .
C37 C -0.1106(3) 0.07843(15) -0.1682(3) 0.0467(11) Uani 1 1 d . . .
H37 H -0.0855 0.0658 -0.2179 0.056 Uiso 1 1 calc R . .
C38 C -0.0640(3) 0.11042(14) -0.0991(3) 0.0378(9) Uani 1 1 d . . .
H38 H -0.0079 0.1190 -0.1026 0.045 Uiso 1 1 calc R . .
C39 C -0.0256(2) 0.07391(13) 0.1692(3) 0.0327(8) Uani 1 1 d . . .
C40 C -0.0910(3) 0.08313(16) 0.2191(3) 0.0441(10) Uani 1 1 d . . .
H40 H -0.0914 0.1124 0.2525 0.053 Uiso 1 1 calc R . .
C41 C -0.1557(3) 0.04964(18) 0.2200(4) 0.0591(13) Uani 1 1 d . . .
H41 H -0.1980 0.0558 0.2559 0.071 Uiso 1 1 calc R . .
C42 C -0.1573(3) 0.00750(18) 0.1679(5) 0.0664(15) Uani 1 1 d . . .
H42 H -0.2016 -0.0147 0.1669 0.080 Uiso 1 1 calc R . .
C43 C -0.0927(3) -0.00234(16) 0.1162(4) 0.0607(14) Uani 1 1 d . . .
H43 H -0.0944 -0.0310 0.0804 0.073 Uiso 1 1 calc R . .
C44 C -0.0259(3) 0.03052(13) 0.1181(3) 0.0427(10) Uani 1 1 d . . .
H44 H 0.0183 0.0235 0.0853 0.051 Uiso 1 1 calc R . .
C45 C 0.4294(2) 0.07407(13) 0.2724(3) 0.0317(8) Uani 1 1 d . . .
C46 C 0.4261(3) 0.02875(14) 0.2279(3) 0.0443(10) Uani 1 1 d . . .
H46 H 0.3775 0.0198 0.1798 0.053 Uiso 1 1 calc R . .
C47 C 0.4951(4) -0.00331(17) 0.2549(4) 0.0608(14) Uani 1 1 d . . .
H47 H 0.4926 -0.0334 0.2243 0.073 Uiso 1 1 calc R . .
C48 C 0.5664(4) 0.0090(2) 0.3259(4) 0.0719(17) Uani 1 1 d . . .
H48 H 0.6126 -0.0125 0.3430 0.086 Uiso 1 1 calc R . .
C49 C 0.5700(3) 0.0529(2) 0.3717(4) 0.0674(15) Uani 1 1 d . . .
H49 H 0.6181 0.0609 0.4214 0.081 Uiso 1 1 calc R . .
C50 C 0.5029(3) 0.08583(16) 0.3450(3) 0.0476(11) Uani 1 1 d . . .
H50 H 0.5068 0.1160 0.3758 0.057 Uiso 1 1 calc R . .
C51 C 0.4938(2) 0.12750(13) 0.1103(3) 0.0315(8) Uani 1 1 d . . .
C52 C 0.4466(3) 0.10073(14) 0.0302(3) 0.0421(10) Uani 1 1 d . . .
H52 H 0.3876 0.1067 0.0082 0.050 Uiso 1 1 calc R . .
C53 C 0.4850(3) 0.06591(17) -0.0168(3) 0.0552(12) Uani 1 1 d . . .
H53 H 0.4522 0.0482 -0.0693 0.066 Uiso 1 1 calc R . .
C54 C 0.5706(4) 0.05755(17) 0.0135(4) 0.0593(13) Uani 1 1 d . . .
H54 H 0.5966 0.0342 -0.0190 0.071 Uiso 1 1 calc R . .
C55 C 0.6198(3) 0.08264(19) 0.0911(4) 0.0626(14) Uani 1 1 d . . .
H55 H 0.6788 0.0761 0.1116 0.075 Uiso 1 1 calc R . .
C56 C 0.5812(3) 0.11867(16) 0.1404(4) 0.0504(11) Uani 1 1 d . . .
H56 H 0.6147 0.1362 0.1926 0.060 Uiso 1 1 calc R . .
C57 C 0.4968(2) 0.23897(12) 0.0749(2) 0.0258(7) Uani 1 1 d . . .
C58 C 0.5859(3) 0.24215(15) 0.1010(3) 0.0438(10) Uani 1 1 d . . .
H58 H 0.6156 0.2272 0.1591 0.053 Uiso 1 1 calc R . .
C59 C 0.6320(3) 0.26731(18) 0.0420(4) 0.0554(12) Uani 1 1 d . . .
H59 H 0.6921 0.2695 0.0612 0.067 Uiso 1 1 calc R . .
C60 C 0.5894(3) 0.28877(16) -0.0438(3) 0.0491(11) Uani 1 1 d . . .
H60 H 0.6200 0.3063 -0.0825 0.059 Uiso 1 1 calc R . .
C61 C 0.5011(3) 0.28449(15) -0.0728(3) 0.0429(10) Uani 1 1 d . . .
H61 H 0.4721 0.2984 -0.1325 0.051 Uiso 1 1 calc R . .
C62 C 0.4545(3) 0.25967(13) -0.0143(3) 0.0336(8) Uani 1 1 d . . .
H62 H 0.3947 0.2569 -0.0349 0.040 Uiso 1 1 calc R . .
C63 C 0.4292(2) 0.32007(12) 0.1866(3) 0.0299(8) Uani 1 1 d . . .
C64 C 0.5057(3) 0.31620(15) 0.2579(4) 0.0512(11) Uani 1 1 d . . .
H64 H 0.5112 0.2926 0.3070 0.061 Uiso 1 1 calc R . .
C65 C 0.5744(3) 0.34742(18) 0.2565(5) 0.0731(17) Uani 1 1 d . . .
H65 H 0.6258 0.3443 0.3043 0.088 Uiso 1 1 calc R . .
C66 C 0.5673(4) 0.38228(19) 0.1862(5) 0.0735(17) Uani 1 1 d . . .
H66 H 0.6137 0.4029 0.1859 0.088 Uiso 1 1 calc R . .
C67 C 0.4912(4) 0.38732(16) 0.1148(4) 0.0602(14) Uani 1 1 d . . .
H67 H 0.4864 0.4113 0.0664 0.072 Uiso 1 1 calc R . .
C68 C 0.4221(3) 0.35643(14) 0.1158(3) 0.0424(10) Uani 1 1 d . . .
H68 H 0.3706 0.3602 0.0685 0.051 Uiso 1 1 calc R . .
C69 C 0.2012(4) 0.17371(17) 0.4123(3) 0.0579(14) Uani 1 1 d . . .
H69A H 0.2463 0.1506 0.4109 0.09(2) Uiso 1 1 calc R . .
H69B H 0.1460 0.1577 0.3969 0.12(3) Uiso 1 1 calc R . .
H69C H 0.2101 0.1879 0.4774 0.071(15) Uiso 1 1 calc R . .
C70 C 0.1986(4) 0.17113(16) 0.9703(3) 0.0665(15) Uani 1 1 d . . .
H71A H 0.2503 0.1598 0.9519 0.100 Uiso 1 1 calc R . .
H71B H 0.1488 0.1603 0.9219 0.100 Uiso 1 1 calc R . .
H71C H 0.1962 0.1585 1.0347 0.100 Uiso 1 1 calc R . .
N1 N 0.20176(18) 0.27272(9) 0.15205(19) 0.0230(6) Uani 1 1 d . . .
N2 N 0.06735(18) 0.19777(10) 0.1510(2) 0.0236(6) Uani 1 1 d D . .
N3 N 0.20145(18) 0.12118(10) 0.20353(19) 0.0249(6) Uani 1 1 d . . .
N4 N 0.33447(19) 0.19715(10) 0.2106(2) 0.0243(6) Uani 1 1 d D . .
Cl1 Cl 0.31134(6) 0.39299(3) 0.27660(7) 0.0403(3) Uani 1 1 d . . .
Cl2 Cl 0.09816(6) 0.39346(3) 0.22950(7) 0.0368(2) Uani 1 1 d . . .
Cl3 Cl 0.09740(7) 0.02302(4) 0.35230(7) 0.0421(3) Uani 1 1 d . . .
Cl4 Cl 0.31154(7) 0.02285(4) 0.40102(7) 0.0460(3) Uani 1 1 d . . .
O1 O 0.20306(19) 0.21024(10) 0.34126(19) 0.0393(7) Uani 1 1 d . . .
O2 O 0.1992(3) 0.21971(11) 0.9735(2) 0.0785(13) Uani 1 1 d . . .
H2A H 0.2036 0.2287 1.0312 0.118 Uiso 1 1 calc R . .
H1A H 0.205(3) 0.2371(18) 0.373(4) 0.056(14) Uiso 1 1 d . . .
H2 H 0.1165(17) 0.2018(18) 0.198(3) 0.070(16) Uiso 1 1 d D . .
H4 H 0.2946(19) 0.2025(14) 0.247(2) 0.042(12) Uiso 1 1 d D . .
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'
Cl Cl 0.1484 0.1585 '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'
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 C20 122.5(3) . . ?
N1 C1 C2 108.9(3) . . ?
C20 C1 C2 128.4(3) . . ?
C3 C2 C1 107.4(3) . . ?
C3 C2 Cl1 124.6(3) . . ?
C1 C2 Cl1 127.7(3) . . ?
C2 C3 C4 107.1(3) . . ?
C2 C3 Cl2 124.4(3) . . ?
C4 C3 Cl2 128.3(3) . . ?
N1 C4 C5 122.6(3) . . ?
N1 C4 C3 108.8(3) . . ?
C5 C4 C3 128.3(3) . . ?
C6 C5 C4 122.0(3) . . ?
C6 C5 C21 118.8(3) . . ?
C4 C5 C21 119.2(3) . . ?
N2 C6 C5 125.1(3) . . ?
N2 C6 C7 106.4(3) . . ?
C5 C6 C7 128.4(3) . . ?
C8 C7 C6 108.2(3) . . ?
C8 C7 C27 125.4(3) . . ?
C6 C7 C27 125.2(3) . . ?
C7 C8 C9 107.7(3) . . ?
C7 C8 C33 124.0(3) . . ?
C9 C8 C33 126.4(3) . . ?
N2 C9 C10 125.5(3) . . ?
N2 C9 C8 107.0(3) . . ?
C10 C9 C8 127.5(3) . . ?
C11 C10 C9 122.7(3) . . ?
C11 C10 C39 119.7(3) . . ?
C9 C10 C39 117.5(3) . . ?
N3 C11 C10 122.9(3) . . ?
N3 C11 C12 109.3(3) . . ?
C10 C11 C12 127.8(3) . . ?
C13 C12 C11 106.8(3) . . ?
C13 C12 Cl3 124.5(3) . . ?
C11 C12 Cl3 128.4(3) . . ?
C12 C13 C14 106.8(3) . . ?
C12 C13 Cl4 125.0(3) . . ?
C14 C13 Cl4 127.8(3) . . ?
N3 C14 C15 122.7(3) . . ?
N3 C14 C13 109.2(3) . . ?
C15 C14 C13 128.1(3) . . ?
C14 C15 C16 122.2(3) . . ?
C14 C15 C45 120.6(3) . . ?
C16 C15 C45 117.2(3) . . ?
N4 C16 C15 125.6(3) . . ?
N4 C16 C17 106.9(3) . . ?
C15 C16 C17 127.4(3) . . ?
C18 C17 C16 108.1(3) . . ?
C18 C17 C51 125.7(3) . . ?
C16 C17 C51 124.4(3) . . ?
C17 C18 C19 107.7(3) . . ?
C17 C18 C57 126.1(3) . . ?
C19 C18 C57 125.2(3) . . ?
N4 C19 C20 125.0(3) . . ?
N4 C19 C18 106.6(3) . . ?
C20 C19 C18 128.3(3) . . ?
C1 C20 C19 122.1(3) . . ?
C1 C20 C63 120.7(3) . . ?
C19 C20 C63 117.2(3) . . ?
C26 C21 C22 118.7(3) . . ?
C26 C21 C5 120.5(3) . . ?
C22 C21 C5 120.8(3) . . ?
C23 C22 C21 120.1(4) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 120.9(4) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 119.4(4) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C26 120.2(5) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 120.6(4) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 C32 118.5(3) . . ?
C28 C27 C7 119.8(3) . . ?
C32 C27 C7 121.6(3) . . ?
C27 C28 C29 120.2(3) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 120.7(3) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C29 119.1(4) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C30 C31 C32 120.6(4) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C31 C32 C27 120.8(4) . . ?
C31 C32 H32 119.6 . . ?
C27 C32 H32 119.6 . . ?
C38 C33 C34 118.6(3) . . ?
C38 C33 C8 117.9(3) . . ?
C34 C33 C8 123.4(3) . . ?
C35 C34 C33 120.4(4) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C36 C35 C34 120.3(4) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C35 119.6(4) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C36 C37 C38 120.6(4) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C33 120.5(4) . . ?
C37 C38 H38 119.7 . . ?
C33 C38 H38 119.7 . . ?
C40 C39 C44 119.4(4) . . ?
C40 C39 C10 120.0(3) . . ?
C44 C39 C10 120.6(4) . . ?
C41 C40 C39 121.1(4) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C42 C41 C40 119.6(5) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C41 C42 C43 120.3(4) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C44 C43 C42 120.2(5) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C39 C44 C43 119.4(4) . . ?
C39 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C46 C45 C50 118.1(4) . . ?
C46 C45 C15 121.4(4) . . ?
C50 C45 C15 120.6(3) . . ?
C45 C46 C47 120.3(5) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C48 C47 C46 120.6(5) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C49 C48 C47 119.8(5) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C48 C49 C50 120.7(5) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C49 C50 C45 120.5(4) . . ?
C49 C50 H50 119.8 . . ?
C45 C50 H50 119.8 . . ?
C56 C51 C52 118.0(4) . . ?
C56 C51 C17 124.1(4) . . ?
C52 C51 C17 117.9(3) . . ?
C53 C52 C51 121.8(4) . . ?
C53 C52 H52 119.1 . . ?
C51 C52 H52 119.1 . . ?
C54 C53 C52 119.5(5) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C53 C54 C55 121.2(4) . . ?
C53 C54 H54 119.4 . . ?
C55 C54 H54 119.4 . . ?
C54 C55 C56 120.0(4) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C51 C56 C55 119.5(4) . . ?
C51 C56 H56 120.3 . . ?
C55 C56 H56 120.3 . . ?
C58 C57 C62 118.1(3) . . ?
C58 C57 C18 121.8(3) . . ?
C62 C57 C18 120.1(3) . . ?
C57 C58 C59 121.1(4) . . ?
C57 C58 H58 119.4 . . ?
C59 C58 H58 119.4 . . ?
C60 C59 C58 120.0(4) . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C60 C61 119.7(4) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 H60 120.1 . . ?
C60 C61 C62 120.7(4) . . ?
C60 C61 H61 119.7 . . ?
C62 C61 H61 119.7 . . ?
C57 C62 C61 120.3(4) . . ?
C57 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C64 C63 C68 118.5(4) . . ?
C64 C63 C20 120.4(3) . . ?
C68 C63 C20 121.1(3) . . ?
C63 C64 C65 120.4(5) . . ?
C63 C64 H64 119.8 . . ?
C65 C64 H64 119.8 . . ?
C66 C65 C64 120.6(5) . . ?
C66 C65 H65 119.7 . . ?
C64 C65 H65 119.7 . . ?
C65 C66 C67 120.2(5) . . ?
C65 C66 H66 119.9 . . ?
C67 C66 H66 119.9 . . ?
C66 C67 C68 119.7(5) . . ?
C66 C67 H67 120.2 . . ?
C68 C67 H67 120.2 . . ?
C63 C68 C67 120.6(4) . . ?
C63 C68 H68 119.7 . . ?
C67 C68 H68 119.7 . . ?
O1 C69 H69A 109.5 . . ?
O1 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
O1 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O2 C70 H71A 109.5 . . ?
O2 C70 H71B 109.5 . . ?
H71A C70 H71B 109.5 . . ?
O2 C70 H71C 109.5 . . ?
H71A C70 H71C 109.5 . . ?
H71B C70 H71C 109.5 . . ?
C1 N1 C4 107.8(3) . . ?
C9 N2 C6 110.5(3) . . ?
C9 N2 H2 127(3) . . ?
C6 N2 H2 123(3) . . ?
C11 N3 C14 107.8(3) . . ?
C16 N4 C19 110.3(3) . . ?
C16 N4 H4 126(3) . . ?
C19 N4 H4 121(3) . . ?
C69 O1 H1A 106(3) . . ?
C70 O2 H2A 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
C1 N1 1.363(4) . ?
C1 C20 1.405(5) . ?
C1 C2 1.453(5) . ?
C2 C3 1.344(5) . ?
C2 Cl1 1.719(3) . ?
C3 C4 1.456(4) . ?
C3 Cl2 1.717(3) . ?
C4 N1 1.366(4) . ?
C4 C5 1.414(5) . ?
C5 C6 1.411(5) . ?
C5 C21 1.491(5) . ?
C6 N2 1.382(4) . ?
C6 C7 1.438(5) . ?
C7 C8 1.381(5) . ?
C7 C27 1.479(5) . ?
C8 C9 1.437(5) . ?
C8 C33 1.487(5) . ?
C9 N2 1.376(4) . ?
C9 C10 1.412(5) . ?
C10 C11 1.406(5) . ?
C10 C39 1.496(5) . ?
C11 N3 1.355(4) . ?
C11 C12 1.463(5) . ?
C12 C13 1.345(5) . ?
C12 Cl3 1.718(3) . ?
C13 C14 1.463(5) . ?
C13 Cl4 1.721(3) . ?
C14 N3 1.356(4) . ?
C14 C15 1.411(5) . ?
C15 C16 1.414(5) . ?
C15 C45 1.484(5) . ?
C16 N4 1.375(4) . ?
C16 C17 1.433(5) . ?
C17 C18 1.379(5) . ?
C17 C51 1.487(5) . ?
C18 C19 1.439(5) . ?
C18 C57 1.476(5) . ?
C19 N4 1.382(4) . ?
C19 C20 1.410(5) . ?
C20 C63 1.496(5) . ?
C21 C26 1.385(6) . ?
C21 C22 1.390(5) . ?
C22 C23 1.383(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.372(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.378(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(6) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.385(5) . ?
C27 C32 1.389(5) . ?
C28 C29 1.390(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.378(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.374(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.379(6) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C38 1.387(5) . ?
C33 C34 1.388(5) . ?
C34 C35 1.386(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.383(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.366(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.385(5) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.385(6) . ?
C39 C44 1.389(5) . ?
C40 C41 1.381(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.364(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.393(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.389(6) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.389(5) . ?
C45 C50 1.394(6) . ?
C46 C47 1.391(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.363(8) . ?
C47 H47 0.9300 . ?
C48 C49 1.361(8) . ?
C48 H48 0.9300 . ?
C49 C50 1.384(6) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 C56 1.375(6) . ?
C51 C52 1.399(5) . ?
C52 C53 1.373(6) . ?
C52 H52 0.9300 . ?
C53 C54 1.345(7) . ?
C53 H53 0.9300 . ?
C54 C55 1.364(7) . ?
C54 H54 0.9300 . ?
C55 C56 1.416(6) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 C58 1.378(5) . ?
C57 C62 1.385(5) . ?
C58 C59 1.392(6) . ?
C58 H58 0.9300 . ?
C59 C60 1.359(6) . ?
C59 H59 0.9300 . ?
C60 C61 1.371(6) . ?
C60 H60 0.9300 . ?
C61 C62 1.386(5) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C63 C64 1.383(6) . ?
C63 C68 1.386(5) . ?
C64 C65 1.390(7) . ?
C64 H64 0.9300 . ?
C65 C66 1.351(8) . ?
C65 H65 0.9300 . ?
C66 C67 1.383(8) . ?
C66 H66 0.9300 . ?
C67 C68 1.389(6) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
C69 O1 1.409(5) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 O2 1.342(5) . ?
C70 H71A 0.9600 . ?
C70 H71B 0.9600 . ?
C70 H71C 0.9600 . ?
N2 H2 0.90(4) . ?
N4 H4 0.90(3) . ?
O1 H1A 0.86(5) . ?
O2 H2A 0.8200 . ?
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 -1.6(4) . . . . ?
C20 C1 C2 C3 173.6(3) . . . . ?
N1 C1 C2 Cl1 172.4(2) . . . . ?
C20 C1 C2 Cl1 -12.4(5) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
Cl1 C2 C3 C4 -174.3(2) . . . . ?
C1 C2 C3 Cl2 173.8(2) . . . . ?
Cl1 C2 C3 Cl2 -0.5(5) . . . . ?
C2 C3 C4 N1 1.7(4) . . . . ?
Cl2 C3 C4 N1 -171.8(2) . . . . ?
C2 C3 C4 C5 -172.6(3) . . . . ?
Cl2 C3 C4 C5 13.8(5) . . . . ?
N1 C4 C5 C6 22.6(5) . . . . ?
C3 C4 C5 C6 -163.7(3) . . . . ?
N1 C4 C5 C21 -156.6(3) . . . . ?
C3 C4 C5 C21 17.1(5) . . . . ?
C4 C5 C6 N2 26.9(5) . . . . ?
C21 C5 C6 N2 -154.0(3) . . . . ?
C4 C5 C6 C7 -155.7(3) . . . . ?
C21 C5 C6 C7 23.4(5) . . . . ?
N2 C6 C7 C8 4.3(4) . . . . ?
C5 C6 C7 C8 -173.5(3) . . . . ?
N2 C6 C7 C27 -164.0(3) . . . . ?
C5 C6 C7 C27 18.2(5) . . . . ?
C6 C7 C8 C9 -1.7(4) . . . . ?
C27 C7 C8 C9 166.6(3) . . . . ?
C6 C7 C8 C33 -166.8(3) . . . . ?
C27 C7 C8 C33 1.5(5) . . . . ?
C7 C8 C9 N2 -1.6(4) . . . . ?
C33 C8 C9 N2 163.1(3) . . . . ?
C7 C8 C9 C10 176.6(3) . . . . ?
C33 C8 C9 C10 -18.8(6) . . . . ?
N2 C9 C10 C11 -27.8(5) . . . . ?
C8 C9 C10 C11 154.4(3) . . . . ?
N2 C9 C10 C39 153.1(3) . . . . ?
C8 C9 C10 C39 -24.8(5) . . . . ?
C9 C10 C11 N3 -19.4(5) . . . . ?
C39 C10 C11 N3 159.7(3) . . . . ?
C9 C10 C11 C12 164.0(3) . . . . ?
C39 C10 C11 C12 -16.8(5) . . . . ?
N3 C11 C12 C13 -2.4(4) . . . . ?
C10 C11 C12 C13 174.5(3) . . . . ?
N3 C11 C12 Cl3 170.8(3) . . . . ?
C10 C11 C12 Cl3 -12.3(5) . . . . ?
C11 C12 C13 C14 0.0(4) . . . . ?
Cl3 C12 C13 C14 -173.5(3) . . . . ?
C11 C12 C13 Cl4 172.8(3) . . . . ?
Cl3 C12 C13 Cl4 -0.7(5) . . . . ?
C12 C13 C14 N3 2.4(4) . . . . ?
Cl4 C13 C14 N3 -170.2(3) . . . . ?
C12 C13 C14 C15 -175.3(3) . . . . ?
Cl4 C13 C14 C15 12.1(5) . . . . ?
N3 C14 C15 C16 17.9(5) . . . . ?
C13 C14 C15 C16 -164.6(3) . . . . ?
N3 C14 C15 C45 -160.6(3) . . . . ?
C13 C14 C15 C45 16.8(5) . . . . ?
C14 C15 C16 N4 29.0(5) . . . . ?
C45 C15 C16 N4 -152.4(3) . . . . ?
C14 C15 C16 C17 -154.2(3) . . . . ?
C45 C15 C16 C17 24.4(5) . . . . ?
N4 C16 C17 C18 2.9(4) . . . . ?
C15 C16 C17 C18 -174.4(3) . . . . ?
N4 C16 C17 C51 -162.8(3) . . . . ?
C15 C16 C17 C51 19.9(5) . . . . ?
C16 C17 C18 C19 0.7(4) . . . . ?
C51 C17 C18 C19 166.2(3) . . . . ?
C16 C17 C18 C57 -168.6(3) . . . . ?
C51 C17 C18 C57 -3.1(5) . . . . ?
C17 C18 C19 N4 -4.0(4) . . . . ?
C57 C18 C19 N4 165.4(3) . . . . ?
C17 C18 C19 C20 173.8(3) . . . . ?
C57 C18 C19 C20 -16.7(5) . . . . ?
N1 C1 C20 C19 -21.0(5) . . . . ?
C2 C1 C20 C19 164.4(3) . . . . ?
N1 C1 C20 C63 157.7(3) . . . . ?
C2 C1 C20 C63 -16.9(5) . . . . ?
N4 C19 C20 C1 -27.3(5) . . . . ?
C18 C19 C20 C1 155.2(3) . . . . ?
N4 C19 C20 C63 154.0(3) . . . . ?
C18 C19 C20 C63 -23.5(5) . . . . ?
C6 C5 C21 C26 54.3(4) . . . . ?
C4 C5 C21 C26 -126.5(4) . . . . ?
C6 C5 C21 C22 -127.5(4) . . . . ?
C4 C5 C21 C22 51.7(4) . . . . ?
C26 C21 C22 C23 0.1(5) . . . . ?
C5 C21 C22 C23 -178.1(3) . . . . ?
C21 C22 C23 C24 0.8(6) . . . . ?
C22 C23 C24 C25 -0.9(7) . . . . ?
C23 C24 C25 C26 0.1(7) . . . . ?
C22 C21 C26 C25 -0.9(6) . . . . ?
C5 C21 C26 C25 177.3(4) . . . . ?
C24 C25 C26 C21 0.8(7) . . . . ?
C8 C7 C27 C28 -116.4(4) . . . . ?
C6 C7 C27 C28 49.9(5) . . . . ?
C8 C7 C27 C32 60.0(5) . . . . ?
C6 C7 C27 C32 -133.6(4) . . . . ?
C32 C27 C28 C29 1.2(5) . . . . ?
C7 C27 C28 C29 177.8(3) . . . . ?
C27 C28 C29 C30 -0.1(5) . . . . ?
C28 C29 C30 C31 -0.9(6) . . . . ?
C29 C30 C31 C32 0.7(7) . . . . ?
C30 C31 C32 C27 0.4(7) . . . . ?
C28 C27 C32 C31 -1.4(6) . . . . ?
C7 C27 C32 C31 -177.9(4) . . . . ?
C7 C8 C33 C38 86.4(4) . . . . ?
C9 C8 C33 C38 -75.9(4) . . . . ?
C7 C8 C33 C34 -90.7(4) . . . . ?
C9 C8 C33 C34 107.0(4) . . . . ?
C38 C33 C34 C35 0.3(6) . . . . ?
C8 C33 C34 C35 177.4(4) . . . . ?
C33 C34 C35 C36 0.1(7) . . . . ?
C34 C35 C36 C37 -0.6(7) . . . . ?
C35 C36 C37 C38 0.6(7) . . . . ?
C36 C37 C38 C33 -0.2(6) . . . . ?
C34 C33 C38 C37 -0.2(6) . . . . ?
C8 C33 C38 C37 -177.5(3) . . . . ?
C11 C10 C39 C40 113.7(4) . . . . ?
C9 C10 C39 C40 -67.1(4) . . . . ?
C11 C10 C39 C44 -64.6(5) . . . . ?
C9 C10 C39 C44 114.5(4) . . . . ?
C44 C39 C40 C41 0.9(6) . . . . ?
C10 C39 C40 C41 -177.5(4) . . . . ?
C39 C40 C41 C42 -2.5(7) . . . . ?
C40 C41 C42 C43 1.7(7) . . . . ?
C41 C42 C43 C44 0.6(7) . . . . ?
C40 C39 C44 C43 1.3(6) . . . . ?
C10 C39 C44 C43 179.7(4) . . . . ?
C42 C43 C44 C39 -2.1(7) . . . . ?
C14 C15 C45 C46 59.0(5) . . . . ?
C16 C15 C45 C46 -119.7(4) . . . . ?
C14 C15 C45 C50 -121.4(4) . . . . ?
C16 C15 C45 C50 60.0(5) . . . . ?
C50 C45 C46 C47 -0.8(6) . . . . ?
C15 C45 C46 C47 178.8(4) . . . . ?
C45 C46 C47 C48 0.6(7) . . . . ?
C46 C47 C48 C49 0.7(8) . . . . ?
C47 C48 C49 C50 -1.8(8) . . . . ?
C48 C49 C50 C45 1.6(8) . . . . ?
C46 C45 C50 C49 -0.3(6) . . . . ?
C15 C45 C50 C49 -179.9(4) . . . . ?
C18 C17 C51 C56 78.0(5) . . . . ?
C16 C17 C51 C56 -118.9(4) . . . . ?
C18 C17 C51 C52 -100.4(4) . . . . ?
C16 C17 C51 C52 62.8(5) . . . . ?
C56 C51 C52 C53 1.2(6) . . . . ?
C17 C51 C52 C53 179.6(4) . . . . ?
C51 C52 C53 C54 -1.0(7) . . . . ?
C52 C53 C54 C55 0.8(8) . . . . ?
C53 C54 C55 C56 -0.8(8) . . . . ?
C52 C51 C56 C55 -1.2(6) . . . . ?
C17 C51 C56 C55 -179.5(4) . . . . ?
C54 C55 C56 C51 1.0(7) . . . . ?
C17 C18 C57 C58 -68.4(5) . . . . ?
C19 C18 C57 C58 124.1(4) . . . . ?
C17 C18 C57 C62 110.7(4) . . . . ?
C19 C18 C57 C62 -56.8(5) . . . . ?
C62 C57 C58 C59 2.9(6) . . . . ?
C18 C57 C58 C59 -178.0(4) . . . . ?
C57 C58 C59 C60 -0.8(7) . . . . ?
C58 C59 C60 C61 -1.6(7) . . . . ?
C59 C60 C61 C62 1.9(7) . . . . ?
C58 C57 C62 C61 -2.6(5) . . . . ?
C18 C57 C62 C61 178.2(3) . . . . ?
C60 C61 C62 C57 0.3(6) . . . . ?
C1 C20 C63 C64 125.6(4) . . . . ?
C19 C20 C63 C64 -55.6(5) . . . . ?
C1 C20 C63 C68 -56.9(5) . . . . ?
C19 C20 C63 C68 121.8(4) . . . . ?
C68 C63 C64 C65 -1.6(6) . . . . ?
C20 C63 C64 C65 175.9(4) . . . . ?
C63 C64 C65 C66 0.6(8) . . . . ?
C64 C65 C66 C67 0.1(8) . . . . ?
C65 C66 C67 C68 0.1(8) . . . . ?
C64 C63 C68 C67 1.9(6) . . . . ?
C20 C63 C68 C67 -175.7(4) . . . . ?
C66 C67 C68 C63 -1.2(7) . . . . ?
C20 C1 N1 C4 -172.9(3) . . . . ?
C2 C1 N1 C4 2.6(3) . . . . ?
C5 C4 N1 C1 172.1(3) . . . . ?
C3 C4 N1 C1 -2.7(3) . . . . ?
C10 C9 N2 C6 -173.8(3) . . . . ?
C8 C9 N2 C6 4.4(4) . . . . ?
C5 C6 N2 C9 172.5(3) . . . . ?
C7 C6 N2 C9 -5.4(4) . . . . ?
C10 C11 N3 C14 -173.2(3) . . . . ?
C12 C11 N3 C14 3.9(4) . . . . ?
C15 C14 N3 C11 173.9(3) . . . . ?
C13 C14 N3 C11 -3.9(4) . . . . ?
C15 C16 N4 C19 171.8(3) . . . . ?
C17 C16 N4 C19 -5.5(4) . . . . ?
C20 C19 N4 C16 -172.0(3) . . . . ?
C18 C19 N4 C16 5.9(4) . . . . ?
