#------------------------------------------------------------------------------
#$Date: 2015-10-27 08:15:36 +0200 (Tue, 27 Oct 2015) $
#$Revision: 169758 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/80/7118004.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_7118004
loop_
_publ_author_name
'Timothy D. Lash'
'Deyaa I. AbuSalim'
'Gregory M. Ferrence'
_publ_section_title
;
 adj-Dicarbachlorin, the first free base carbaporphyrinoid system with an
 internal methylene unit
;
_journal_name_full               Chem.Commun.
_journal_page_first              15952
_journal_paper_doi               10.1039/C5cc06890H
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C36 H32 N2'
_chemical_formula_sum            'C36 H32 N2'
_chemical_formula_weight         492.63
_chemical_name_systematic
;
13,17-diethyl-12,18-dimethyldibenzo[b,g]-21,22-dicarbaporphyrin
;
_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   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-08-09T14:20:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-08-09 deposited with the CCDC.
2015-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                102.614(3)
_cell_angle_beta                 95.363(3)
_cell_angle_gamma                97.396(3)
_cell_formula_units_Z            4
_cell_length_a                   7.9415(4)
_cell_length_b                   15.4054(7)
_cell_length_c                   21.5716(9)
_cell_measurement_reflns_used    5840
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.47
_cell_measurement_theta_min      2.67
_cell_volume                     2533.8(2)
_computing_cell_refinement       'APEX2 & SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and 
Mercury CSD (Macrae et al., 2008)
;
_computing_publication_material
;
WinGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9949
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         0.975
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
TWINABS; (Bruker, 2014)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1048
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.021
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     700
_refine_ls_number_reflns         9949
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.1647
_refine_ls_R_factor_gt           0.0727
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0879P)²+0.3501P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.194
_reflns_number_gt                5143
_reflns_number_total             9949
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc06890h2.cif
_cod_data_source_block           shelx
_cod_database_code               7118004
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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
_atom_site_type_symbol
N23 0.1510(4) 0.9944(2) 0.11478(15) 0.0210(7) Uani d 1 . . N
N24 0.3122(4) 0.8544(2) 0.02981(14) 0.0219(7) Uani d 1 . . N
C1 0.3955(5) 0.8941(2) -0.09852(16) 0.0206(8) Uani d 1 . . C
C2 0.4146(4) 0.9037(2) -0.16425(16) 0.0191(8) Uani d 1 . . C
C2A 0.4621(5) 0.8465(2) -0.21648(16) 0.0226(8) Uani d 1 . . C
H2A 0.4903 0.7894 -0.2134 0.027 Uiso calc 1 . . H
C2B 0.4679(5) 0.8741(3) -0.27345(17) 0.0262(9) Uani d 1 . . C
H2B 0.4987 0.8352 -0.3098 0.031 Uiso calc 1 . . H
C3 0.3727(4) 0.9884(2) -0.16890(15) 0.0189(8) Uani d 1 . . C
C3A 0.3813(5) 1.0157(2) -0.22603(16) 0.0215(8) Uani d 1 . . C
H3A 0.3548 1.073 -0.2294 0.026 Uiso calc 1 . . H
C3B 0.4291(5) 0.9582(2) -0.27780(16) 0.0229(8) Uani d 1 . . C
H3B 0.4355 0.9764 -0.3169 0.027 Uiso calc 1 . . H
C4 0.3231(5) 1.0327(2) -0.10699(16) 0.0194(8) Uani d 1 . . C
C5 0.2622(4) 1.1148(2) -0.09255(15) 0.0205(8) Uani d 1 . . C
H5 0.2688 1.1507 -0.1231 0.025 Uiso calc 1 . . H
C6 0.1918(5) 1.1486(2) -0.03645(16) 0.0201(8) Uani d 1 . . C
C7 0.1532(4) 1.2399(2) -0.01515(16) 0.0194(8) Uani d 1 . . C
C7A 0.1680(5) 1.3131(2) -0.04334(17) 0.0226(9) Uani d 1 . . C
H7A 0.2055 1.3075 -0.0844 0.027 Uiso calc 1 . . H
C7B 0.1277(5) 1.3940(2) -0.01095(16) 0.0253(9) Uani d 1 . . C
H7B 0.1375 1.4444 -0.0299 0.03 Uiso calc 1 . . H
C8 0.0959(4) 1.2486(2) 0.04565(16) 0.0194(8) Uani d 1 . . C
C8A 0.0554(5) 1.3301(2) 0.07766(17) 0.0234(9) Uani d 1 . . C
H8A 0.0164 1.3362 0.1185 0.028 Uiso calc 1 . . H
C8B 0.0728(5) 1.4024(2) 0.04913(16) 0.0258(9) Uani d 1 . . C
H8B 0.0469 1.4588 0.071 0.031 Uiso calc 1 . . H
C9 0.0965(5) 1.1617(2) 0.06369(16) 0.0202(8) Uani d 1 . . C
C10 0.0635(4) 1.1445(2) 0.12286(16) 0.0211(8) Uani d 1 . . C
H10 0.0154 1.1894 0.1501 0.025 Uiso calc 1 . . H
C11 0.0920(5) 1.0699(2) 0.14713(16) 0.0212(8) Uani d 1 . . C
C12 0.0833(5) 1.0598(2) 0.21105(16) 0.0216(8) Uani d 1 . . C
C12A 0.0324(5) 1.1279(3) 0.26455(17) 0.0279(9) Uani d 1 . . C
H12A 0.0016 1.1792 0.2483 0.042 Uiso calc 0.5 . . H
H12B -0.066 1.1001 0.2814 0.042 Uiso calc 0.5 . . H
H12C 0.1286 1.1488 0.2988 0.042 Uiso calc 0.5 . . H
H12D 0.0412 1.1062 0.304 0.042 Uiso calc 0.5 . . H
H12E 0.1088 1.1853 0.271 0.042 Uiso calc 0.5 . . H
H12F -0.0858 1.1366 0.2535 0.042 Uiso calc 0.5 . . H
C13 0.1346(5) 0.9790(3) 0.21558(17) 0.0226(9) Uani d 1 . . C
C13A 0.1539(5) 0.9420(3) 0.27456(17) 0.0281(9) Uani d 1 . . C
H13A 0.2432 0.9025 0.2704 0.034 Uiso calc 1 . . H
H13B 0.1936 0.9926 0.3122 0.034 Uiso calc 1 . . H
C13B -0.0084(5) 0.8894(3) 0.2862(2) 0.0478(6) Uani d 1 . . C
H13C 0.0132 0.8673 0.3251 0.072 Uiso calc 1 . . H
H13D -0.0968 0.9283 0.2915 0.072 Uiso calc 1 . . H
H13E -0.0472 0.8382 0.2496 0.072 Uiso calc 1 . . H
C14 0.1730(5) 0.9353(2) 0.15422(16) 0.0216(8) Uani d 1 . . C
C15 0.2247(5) 0.8518(2) 0.13609(16) 0.0224(8) Uani d 1 . . C
H15 0.2202 0.8165 0.1671 0.027 Uiso calc 1 . . H
C16 0.2823(5) 0.8119(2) 0.07931(16) 0.0203(8) Uani d 1 . . C
C17 0.3179(5) 0.7233(2) 0.05920(16) 0.0212(8) Uani d 1 . . C
C17A 0.2984(5) 0.6549(2) 0.09949(17) 0.0264(9) Uani d 1 . . C
H17A 0.2889 0.5938 0.0716 0.032 Uiso calc 1 . . H
H17B 0.1912 0.6587 0.1193 0.032 Uiso calc 1 . . H
C17B 0.4491(6) 0.6691(3) 0.1522(2) 0.0478(6) Uani d 1 . . C
H17C 0.4309 0.6233 0.1771 0.072 Uiso calc 1 . . H
H17D 0.5552 0.6642 0.1328 0.072 Uiso calc 1 . . H
H17E 0.4576 0.7291 0.1806 0.072 Uiso calc 1 . . H
C18 0.3710(5) 0.7128(2) -0.00097(16) 0.0220(8) Uani d 1 . . C
C18A 0.4138(5) 0.6303(2) -0.04237(17) 0.0280(9) Uani d 1 . . C
H18A 0.4473 0.6435 -0.0823 0.042 Uiso calc 0.5 . . H
H18B 0.5087 0.6098 -0.02 0.042 Uiso calc 0.5 . . H
H18C 0.3136 0.583 -0.0521 0.042 Uiso calc 0.5 . . H
H18D 0.3991 0.5806 -0.0207 0.042 Uiso calc 0.5 . . H
H18E 0.3377 0.6144 -0.0829 0.042 Uiso calc 0.5 . . H
H18F 0.5328 0.6412 -0.0509 0.042 Uiso calc 0.5 . . H
C19 0.3706(5) 0.7966(2) -0.01925(16) 0.0218(8) Uani d 1 . . C
C20 0.4119(5) 0.8155(2) -0.07656(16) 0.0207(8) Uani d 1 . . C
H20 0.4566 0.7698 -0.1044 0.025 Uiso calc 1 . . H
C21 0.3465(5) 0.9732(2) -0.06677(17) 0.0209(8) Uani d 1 . . C
C22 0.1501(5) 1.1041(2) 0.01190(16) 0.0206(8) Uani d 1 . . C
H23 0.125(6) 0.967(3) 0.076(2) 0.051(15) Uiso d 1 . . H
H24 0.349(5) 0.915(3) 0.0400(18) 0.030(11) Uiso d 1 . . H
H21 0.335(5) 0.995(2) -0.0192(18) 0.027(10) Uiso d 1 . . H
H22 0.159(4) 1.039(2) 0.0064(16) 0.025(10) Uiso d 1 . . H
N73 0.3698(4) 0.6416(2) 0.46862(14) 0.0212(7) Uani d 1 . . N
N74 0.0981(4) 0.5015(2) 0.38450(14) 0.0190(7) Uani d 1 . . N
C51 -0.0165(5) 0.3355(2) 0.43651(16) 0.0214(8) Uani d 1 . . C
C52 -0.0532(5) 0.2491(2) 0.45509(16) 0.0192(8) Uani d 1 . . C
C52A -0.1486(5) 0.1670(2) 0.42330(17) 0.0244(9) Uani d 1 . . C
H52A -0.2062 0.1596 0.3814 0.029 Uiso calc 1 . . H
C52B -0.1593(5) 0.0954(2) 0.45325(17) 0.0260(9) Uani d 1 . . C
H52B -0.223 0.0387 0.4314 0.031 Uiso calc 1 . . H
C53 0.0342(5) 0.2591(2) 0.51747(16) 0.0191(8) Uani d 1 . . C
C53A 0.0201(5) 0.1876(2) 0.54694(17) 0.0225(9) Uani d 1 . . C
H53A 0.0769 0.1945 0.5889 0.027 Uiso calc 1 . . H
C53B -0.0771(5) 0.1062(2) 0.51522(17) 0.0251(9) Uani d 1 . . C
H53B -0.0879 0.0574 0.5357 0.03 Uiso calc 1 . . H
C54 0.1292(5) 0.3504(2) 0.53782(16) 0.0190(8) Uani d 1 . . C
C55 0.2431(5) 0.3857(2) 0.59422(15) 0.0216(8) Uani d 1 . . C
H55 0.2446 0.351 0.6256 0.026 Uiso calc 1 . . H
C56 0.3540(5) 0.4670(2) 0.60816(16) 0.0188(8) Uani d 1 . . C
C57 0.4548(4) 0.5124(2) 0.67005(16) 0.0194(8) Uani d 1 . . C
C57A 0.4728(5) 0.4884(2) 0.72829(16) 0.0223(9) Uani d 1 . . C
H57A 0.4175 0.4319 0.7325 0.027 Uiso calc 1 . . H
C57B 0.5722(5) 0.5478(2) 0.78042(17) 0.0255(9) Uani d 1 . . C
H57B 0.5843 0.5318 0.8205 0.031 Uiso calc 1 . . H
C58 0.5400(5) 0.5961(2) 0.66423(16) 0.0203(8) Uani d 1 . . C
C58A 0.6384(5) 0.6546(2) 0.71637(17) 0.0246(9) Uani d 1 . . C
H58A 0.6949 0.711 0.7125 0.03 Uiso calc 1 . . H
C58B 0.6541(5) 0.6301(3) 0.77479(17) 0.0256(9) Uani d 1 . . C
H58B 0.7214 0.6702 0.811 0.031 Uiso calc 1 . . H
C59 0.4965(5) 0.6036(2) 0.59757(16) 0.0216(8) Uani d 1 . . C
C60 0.5444(5) 0.6808(2) 0.57459(16) 0.0225(9) Uani d 1 . . C
H60 0.6288 0.7258 0.6017 0.027 Uiso calc 1 . . H
C61 0.4836(5) 0.6993(2) 0.51717(16) 0.0218(8) Uani d 1 . . C
C62 0.5162(5) 0.7832(2) 0.49790(17) 0.0213(8) Uani d 1 . . C
C62A 0.6232(5) 0.8661(2) 0.53924(18) 0.0271(9) Uani d 1 . . C
H62A 0.6701 0.8529 0.5792 0.041 Uiso calc 0.5 . . H
H62B 0.7172 0.8859 0.5167 0.041 Uiso calc 0.5 . . H
H62C 0.5524 0.9138 0.5489 0.041 Uiso calc 0.5 . . H
H62D 0.623 0.9155 0.5173 0.041 Uiso calc 0.5 . . H
H62E 0.576 0.8825 0.5798 0.041 Uiso calc 0.5 . . H
H62F 0.7407 0.8546 0.5477 0.041 Uiso calc 0.5 . . H
C63 0.4280(5) 0.7724(2) 0.43840(16) 0.0221(8) Uani d 1 . . C
C63A 0.4229(5) 0.8404(2) 0.39783(17) 0.0259(9) Uani d 1 . . C
H63A 0.4552 0.9017 0.4257 0.031 Uiso calc 1 . . H
H63B 0.3047 0.8354 0.3768 0.031 Uiso calc 1 . . H
C63B 0.5432(6) 0.8267(3) 0.3470(2) 0.0478(6) Uani d 1 . . C
H63C 0.5363 0.8721 0.3217 0.072 Uiso calc 1 . . H
H63D 0.6608 0.8328 0.3677 0.072 Uiso calc 1 . . H
H63E 0.5103 0.7665 0.3189 0.072 Uiso calc 1 . . H
C64 0.3365(5) 0.6828(2) 0.41841(16) 0.0212(8) Uani d 1 . . C
C65 0.2312(5) 0.6422(2) 0.36139(16) 0.0232(9) Uani d 1 . . C
H65 0.2295 0.6768 0.3299 0.028 Uiso calc 1 . . H
C66 0.1284(5) 0.5586(2) 0.34387(16) 0.0207(8) Uani d 1 . . C
C67 0.0381(5) 0.5147(2) 0.28283(16) 0.0203(8) Uani d 1 . . C
C67A 0.0499(5) 0.5505(2) 0.22337(15) 0.0256(9) Uani d 1 . . C
H67A 0.1627 0.5886 0.2277 0.031 Uiso calc 1 . . H
H67B 0.0446 0.4991 0.1862 0.031 Uiso calc 1 . . H
C67B -0.0880(6) 0.6047(3) 0.2100(2) 0.0478(6) Uani d 1 . . C
H67C -0.0717 0.6255 0.1709 0.072 Uiso calc 1 . . H
H67D -0.2002 0.5671 0.2045 0.072 Uiso calc 1 . . H
H67E -0.082 0.6568 0.2461 0.072 Uiso calc 1 . . H
C68 -0.0502(5) 0.4338(2) 0.28762(16) 0.0210(8) Uani d 1 . . C
C68A -0.1620(5) 0.3642(3) 0.23636(16) 0.0261(9) Uani d 1 . . C
H68A -0.2074 0.3139 0.2541 0.039 Uiso calc 0.5 . . H
H68B -0.2571 0.3905 0.2194 0.039 Uiso calc 0.5 . . H
H68C -0.0952 0.3423 0.2018 0.039 Uiso calc 0.5 . . H
H68D -0.1657 0.3839 0.1961 0.039 Uiso calc 0.5 . . H
H68E -0.116 0.3073 0.2309 0.039 Uiso calc 0.5 . . H
H68F -0.2779 0.3555 0.2484 0.039 Uiso calc 0.5 . . H
C69 -0.0140(5) 0.4255(2) 0.35223(16) 0.0205(8) Uani d 1 . . C
C70 -0.0681(5) 0.3510(2) 0.37651(16) 0.0207(8) Uani d 1 . . C
H70 -0.1502 0.3052 0.3489 0.025 Uiso calc 1 . . H
C71 0.0885(5) 0.3935(3) 0.48846(16) 0.0214(8) Uani d 1 . . C
C72 0.3911(5) 0.5239(2) 0.56658(17) 0.0218(8) Uani d 1 . . C
H73 0.367(5) 0.582(3) 0.4585(18) 0.030(11) Uiso d 1 . . H
H74 0.096(5) 0.529(2) 0.4252(18) 0.026(10) Uiso d 1 . . H
H71 0.133(4) 0.460(2) 0.4944(16) 0.025(10) Uiso d 1 . . H
H72 0.341(4) 0.504(2) 0.5192(17) 0.021(9) Uiso d 1 . . H
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 0 '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
C11 N23 C14 110.7(3) . .
C11 N23 H23 128(3) . .
C14 N23 H23 112(3) . .
C19 N24 C16 110.0(3) . .
C19 N24 H24 122(2) . .
C16 N24 H24 118(2) . .
C21 C1 C20 128.7(3) . .
C21 C1 C2 106.3(3) . .
C20 C1 C2 124.8(3) . .
C2A C2 C3 120.5(3) . .
C2A C2 C1 131.9(3) . .
C3 C2 C1 107.6(3) . .
C2 C2A C2B 118.9(3) . .
C2 C2A H2A 120.6 . .
C2B C2A H2A 120.6 . .
C2A C2B C3B 120.6(3) . .
C2A C2B H2B 119.7 . .
C3B C2B H2B 119.7 . .
C3A C3 C2 119.9(3) . .
C3A C3 C4 131.7(3) . .
C2 C3 C4 108.4(3) . .
C3B C3A C3 119.1(3) . .
C3B C3A H3A 120.5 . .
C3 C3A H3A 120.5 . .
C3A C3B C2B 121.0(3) . .
C3A C3B H3B 119.5 . .
C2B C3B H3B 119.5 . .
C5 C4 C21 128.0(3) . .
C5 C4 C3 126.9(3) . .
C21 C4 C3 105.1(3) . .
C4 C5 C6 125.3(3) . .
C4 C5 H5 117.4 . .
C6 C5 H5 117.4 . .
C5 C6 C22 127.9(3) . .
C5 C6 C7 126.3(3) . .
C22 C6 C7 105.7(3) . .
C7A C7 C8 120.0(3) . .
C7A C7 C6 131.4(3) . .
C8 C7 C6 108.6(3) . .
C7B C7A C7 119.2(3) . .
C7B C7A H7A 120.4 . .
C7 C7A H7A 120.4 . .
C7A C7B C8B 120.5(3) . .
C7A C7B H7B 119.7 . .
C8B C7B H7B 119.7 . .
C8A C8 C7 120.2(3) . .
C8A C8 C9 131.9(3) . .
C7 C8 C9 107.9(3) . .
C8B C8A C8 118.9(3) . .
C8B C8A H8A 120.6 . .
C8 C8A H8A 120.6 . .
C8A C8B C7B 121.1(3) . .
C8A C8B H8B 119.5 . .
C7B C8B H8B 119.5 . .
C10 C9 C22 128.1(3) . .
C10 C9 C8 125.9(3) . .
C22 C9 C8 105.8(3) . .
C11 C10 C9 128.5(3) . .
C11 C10 H10 115.7 . .
C9 C10 H10 115.7 . .
N23 C11 C10 125.9(3) . .
N23 C11 C12 106.3(3) . .
C10 C11 C12 127.6(3) . .
C13 C12 C11 108.5(3) . .
C13 C12 C12A 126.3(3) . .
C11 C12 C12A 125.2(3) . .
C12 C12A H12A 109.5 . .
C12 C12A H12B 109.5 . .
H12A C12A H12B 109.5 . .
C12 C12A H12C 109.5 . .
H12A C12A H12C 109.5 . .
H12B C12A H12C 109.5 . .
C12 C12A H12D 109.5 . .
H12A C12A H12D 141.1 . .
H12B C12A H12D 56.3 . .
H12C C12A H12D 56.3 . .
C12 C12A H12E 109.5 . .
H12A C12A H12E 56.3 . .
H12B C12A H12E 141.1 . .
H12C C12A H12E 56.3 . .
H12D C12A H12E 109.5 . .
C12 C12A H12F 109.5 . .
H12A C12A H12F 56.3 . .
H12B C12A H12F 56.3 . .
H12C C12A H12F 141.1 . .
H12D C12A H12F 109.5 . .
H12E C12A H12F 109.5 . .
C12 C13 C14 108.4(3) . .
C12 C13 C13A 127.3(3) . .
C14 C13 C13A 124.3(3) . .
C13B C13A C13 113.7(3) . .
C13B C13A H13A 108.8 . .
C13 C13A H13A 108.8 . .
C13B C13A H13B 108.8 . .
C13 C13A H13B 108.8 . .
H13A C13A H13B 107.7 . .
C13A C13B H13C 109.5 . .
C13A C13B H13D 109.5 . .
H13C C13B H13D 109.5 . .
C13A C13B H13E 109.5 . .
H13C C13B H13E 109.5 . .
H13D C13B H13E 109.5 . .
C15 C14 N23 125.6(3) . .
C15 C14 C13 128.4(3) . .
N23 C14 C13 106.1(3) . .
C14 C15 C16 129.7(3) . .
C14 C15 H15 115.2 . .
C16 C15 H15 115.2 . .
C15 C16 N24 124.6(3) . .
C15 C16 C17 128.7(3) . .
N24 C16 C17 106.6(3) . .
C18 C17 C16 108.9(3) . .
C18 C17 C17A 128.1(3) . .
C16 C17 C17A 123.0(3) . .
C17 C17A C17B 112.3(3) . .
C17 C17A H17A 109.1 . .
C17B C17A H17A 109.1 . .
C17 C17A H17B 109.1 . .
C17B C17A H17B 109.1 . .
H17A C17A H17B 107.9 . .
C17A C17B H17C 109.5 . .
C17A C17B H17D 109.5 . .
H17C C17B H17D 109.5 . .
C17A C17B H17E 109.5 . .
H17C C17B H17E 109.5 . .
H17D C17B H17E 109.5 . .
C17 C18 C19 107.6(3) . .
C17 C18 C18A 128.2(3) . .
C19 C18 C18A 124.2(3) . .
C18 C18A H18A 109.5 . .
C18 C18A H18B 109.5 . .
H18A C18A H18B 109.5 . .
C18 C18A H18C 109.5 . .
H18A C18A H18C 109.5 . .
H18B C18A H18C 109.5 . .
C18 C18A H18D 109.5 . .
H18A C18A H18D 141.1 . .
H18B C18A H18D 56.3 . .
H18C C18A H18D 56.3 . .
C18 C18A H18E 109.5 . .
H18A C18A H18E 56.3 . .
H18B C18A H18E 141.1 . .
H18C C18A H18E 56.3 . .
H18D C18A H18E 109.5 . .
C18 C18A H18F 109.5 . .
H18A C18A H18F 56.3 . .
H18B C18A H18F 56.3 . .
H18C C18A H18F 141.1 . .
H18D C18A H18F 109.5 . .
H18E C18A H18F 109.5 . .
N24 C19 C20 126.2(3) . .
N24 C19 C18 106.8(3) . .
C20 C19 C18 127.0(3) . .
C19 C20 C1 128.1(3) . .
C19 C20 H20 116 . .
C1 C20 H20 116 . .
C1 C21 C4 112.4(3) . .
C1 C21 H21 129(2) . .
C4 C21 H21 118(2) . .
C9 C22 C6 111.9(3) . .
C9 C22 H22 128(2) . .
C6 C22 H22 120(2) . .
C61 N73 C64 110.3(3) . .
C61 N73 H73 124(2) . .
C64 N73 H73 117(2) . .
C69 N74 C66 109.7(3) . .
C69 N74 H74 123(2) . .
C66 N74 H74 115(2) . .
C71 C51 C70 128.6(3) . .
C71 C51 C52 105.8(3) . .
C70 C51 C52 125.4(3) . .
C52A C52 C53 119.9(3) . .
C52A C52 C51 132.2(3) . .
C53 C52 C51 107.9(3) . .
C52 C52A C52B 119.4(3) . .
C52 C52A H52A 120.3 . .
C52B C52A H52A 120.3 . .
C52A C52B C53B 120.6(4) . .
C52A C52B H52B 119.7 . .
C53B C52B H52B 119.7 . .
C53A C53 C52 120.0(3) . .
C53A C53 C54 132.1(3) . .
C52 C53 C54 107.9(3) . .
C53B C53A C53 119.9(3) . .
C53B C53A H53A 120.1 . .
C53 C53A H53A 120.1 . .
C53A C53B C52B 120.3(3) . .
C53A C53B H53B 119.9 . .
C52B C53B H53B 119.9 . .
C55 C54 C71 127.5(3) . .
C55 C54 C53 126.4(3) . .
C71 C54 C53 106.1(3) . .
C56 C55 C54 125.8(3) . .
C56 C55 H55 117.1 . .
C54 C55 H55 117.1 . .
C55 C56 C72 127.5(3) . .
C55 C56 C57 127.0(3) . .
C72 C56 C57 105.5(3) . .
C57A C57 C58 119.7(3) . .
C57A C57 C56 132.0(3) . .
C58 C57 C56 108.2(3) . .
C57 C57A C57B 119.3(3) . .
C57 C57A H57A 120.3 . .
C57B C57A H57A 120.3 . .
C58B C57B C57A 120.9(3) . .
C58B C57B H57B 119.6 . .
C57A C57B H57B 119.6 . .
C58A C58 C57 120.5(3) . .
C58A C58 C59 131.7(3) . .
C57 C58 C59 107.8(3) . .
C58 C58A C58B 119.3(3) . .
C58 C58A H58A 120.4 . .
C58B C58A H58A 120.4 . .
C57B C58B C58A 120.3(4) . .
C57B C58B H58B 119.8 . .
C58A C58B H58B 119.8 . .
C72 C59 C60 129.1(3) . .
C72 C59 C58 105.9(3) . .
C60 C59 C58 124.7(3) . .
C61 C60 C59 128.0(4) . .
C61 C60 H60 116 . .
C59 C60 H60 116 . .
N73 C61 C60 126.0(3) . .
N73 C61 C62 106.4(3) . .
C60 C61 C62 127.4(4) . .
C63 C62 C61 108.0(3) . .
C63 C62 C62A 128.3(3) . .
C61 C62 C62A 123.6(3) . .
C62 C62A H62A 109.5 . .
C62 C62A H62B 109.5 . .
H62A C62A H62B 109.5 . .
C62 C62A H62C 109.5 . .
H62A C62A H62C 109.5 . .
H62B C62A H62C 109.5 . .
C62 C62A H62D 109.5 . .
H62A C62A H62D 141.1 . .
H62B C62A H62D 56.3 . .
H62C C62A H62D 56.3 . .
C62 C62A H62E 109.5 . .
H62A C62A H62E 56.3 . .
H62B C62A H62E 141.1 . .
H62C C62A H62E 56.3 . .
H62D C62A H62E 109.5 . .
C62 C62A H62F 109.5 . .
H62A C62A H62F 56.3 . .
H62B C62A H62F 56.3 . .
H62C C62A H62F 141.1 . .
H62D C62A H62F 109.5 . .
H62E C62A H62F 109.5 . .
C62 C63 C64 108.9(3) . .
C62 C63 C63A 128.0(3) . .
C64 C63 C63A 123.1(3) . .
C63 C63A C63B 111.9(3) . .
C63 C63A H63A 109.2 . .
C63B C63A H63A 109.2 . .
C63 C63A H63B 109.2 . .
C63B C63A H63B 109.2 . .
H63A C63A H63B 107.9 . .
C63A C63B H63C 109.5 . .
C63A C63B H63D 109.5 . .
H63C C63B H63D 109.5 . .
C63A C63B H63E 109.5 . .
H63C C63B H63E 109.5 . .
H63D C63B H63E 109.5 . .
N73 C64 C65 125.0(3) . .
N73 C64 C63 106.2(3) . .
C65 C64 C63 128.8(3) . .
C66 C65 C64 129.4(3) . .
C66 C65 H65 115.3 . .
C64 C65 H65 115.3 . .
N74 C66 C65 124.8(3) . .
N74 C66 C67 107.2(3) . .
C65 C66 C67 127.9(3) . .
C68 C67 C66 108.2(3) . .
C68 C67 C67A 127.6(3) . .
C66 C67 C67A 124.1(3) . .
C67B C67A C67 114.3(3) . .
C67B C67A H67A 108.7 . .
C67 C67A H67A 108.7 . .
C67B C67A H67B 108.7 . .
C67 C67A H67B 108.7 . .
H67A C67A H67B 107.6 . .
C67A C67B H67C 109.5 . .
C67A C67B H67D 109.5 . .
H67C C67B H67D 109.5 . .
C67A C67B H67E 109.5 . .
H67C C67B H67E 109.5 . .
H67D C67B H67E 109.5 . .
C67 C68 C69 107.9(3) . .
C67 C68 C68A 128.1(3) . .
C69 C68 C68A 124.0(3) . .
C68 C68A H68A 109.5 . .
C68 C68A H68B 109.5 . .
H68A C68A H68B 109.5 . .
C68 C68A H68C 109.5 . .
H68A C68A H68C 109.5 . .
H68B C68A H68C 109.5 . .
C68 C68A H68D 109.5 . .
H68A C68A H68D 141.1 . .
H68B C68A H68D 56.3 . .
H68C C68A H68D 56.3 . .
C68 C68A H68E 109.5 . .
H68A C68A H68E 56.3 . .
H68B C68A H68E 141.1 . .
H68C C68A H68E 56.3 . .
H68D C68A H68E 109.5 . .
C68 C68A H68F 109.5 . .
H68A C68A H68F 56.3 . .
H68B C68A H68F 56.3 . .
H68C C68A H68F 141.1 . .
H68D C68A H68F 109.5 . .
H68E C68A H68F 109.5 . .
N74 C69 C70 126.2(3) . .
N74 C69 C68 106.9(3) . .
C70 C69 C68 126.7(3) . .
C69 C70 C51 128.1(4) . .
C69 C70 H70 116 . .
C51 C70 H70 116 . .
C51 C71 C54 112.2(3) . .
C51 C71 H71 128(2) . .
C54 C71 H71 119(2) . .
C59 C72 C56 112.4(3) . .
C59 C72 H72 127.9(19) . .
C56 C72 H72 119.7(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
N23 C11 . 1.381(5)
N23 C14 . 1.391(4)
N23 H23 . 0.84(4)
N24 C19 . 1.384(5)
N24 C16 . 1.392(4)
N24 H24 . 0.92(4)
C1 C21 . 1.383(5)
C1 C20 . 1.409(5)
C1 C2 . 1.477(5)
C2 C2A . 1.385(5)
C2 C3 . 1.411(5)
C2A C2B . 1.388(5)
C2A H2A . 0.95
C2B C3B . 1.391(5)
C2B H2B . 0.95
C3 C3A . 1.391(4)
C3 C4 . 1.474(5)
C3A C3B . 1.382(5)
C3A H3A . 0.95
C3B H3B . 0.95
C4 C5 . 1.393(5)
C4 C21 . 1.411(5)
C5 C6 . 1.405(5)
C5 H5 . 0.95
C6 C22 . 1.410(5)
C6 C7 . 1.462(5)
C7 C7A . 1.390(5)
C7 C8 . 1.413(5)
C7A C7B . 1.382(5)
C7A H7A . 0.95
C7B C8B . 1.390(5)
C7B H7B . 0.95
C8 C8A . 1.388(5)
C8 C9 . 1.474(5)
C8A C8B . 1.384(5)
C8A H8A . 0.95
C8B H8B . 0.95
C9 C10 . 1.400(5)
C9 C22 . 1.403(5)
C10 C11 . 1.397(5)
C10 H10 . 0.95
C11 C12 . 1.428(5)
C12 C13 . 1.378(5)
C12 C12A . 1.505(5)
C12A H12A . 0.98
C12A H12B . 0.98
C12A H12C . 0.98
C12A H12D . 0.98
C12A H12E . 0.98
C12A H12F . 0.98
C13 C14 . 1.428(5)
C13 C13A . 1.507(5)
C13A C13B . 1.504(5)
C13A H13A . 0.99
C13A H13B . 0.99
C13B H13C . 0.98
C13B H13D . 0.98
C13B H13E . 0.98
C14 C15 . 1.387(5)
C15 C16 . 1.391(5)
C15 H15 . 0.95
C16 C17 . 1.412(5)
C17 C18 . 1.384(5)
C17 C17A . 1.508(5)
C17A C17B . 1.531(5)
C17A H17A . 0.99
C17A H17B . 0.99
C17B H17C . 0.98
C17B H17D . 0.98
C17B H17E . 0.98
C18 C19 . 1.430(5)
C18 C18A . 1.484(5)
C18A H18A . 0.98
C18A H18B . 0.98
C18A H18C . 0.98
C18A H18D . 0.98
C18A H18E . 0.98
C18A H18F . 0.98
C19 C20 . 1.389(5)
C20 H20 . 0.95
C21 H21 . 1.02(4)
C22 H22 . 1.00(4)
N73 C61 . 1.383(5)
N73 C64 . 1.392(4)
N73 H73 . 0.89(4)
N74 C69 . 1.381(5)
N74 C66 . 1.386(4)
N74 H74 . 0.89(4)
C51 C71 . 1.395(5)
C51 C70 . 1.400(5)
C51 C52 . 1.475(5)
C52 C52A . 1.386(5)
C52 C53 . 1.423(5)
C52A C52B . 1.392(5)
C52A H52A . 0.95
C52B C53B . 1.397(5)
C52B H52B . 0.95
C53 C53A . 1.384(5)
C53 C54 . 1.461(5)
C53A C53B . 1.384(5)
C53A H53A . 0.95
C53B H53B . 0.95
C54 C55 . 1.405(5)
C54 C71 . 1.407(5)
C55 C56 . 1.391(5)
C55 H55 . 0.95
C56 C72 . 1.410(5)
C56 C57 . 1.470(5)
C57 C57A . 1.385(5)
C57 C58 . 1.414(5)
C57A C57B . 1.387(5)
C57A H57A . 0.95
C57B C58B . 1.384(5)
C57B H57B . 0.95
C58 C58A . 1.378(5)
C58 C59 . 1.480(5)
C58A C58B . 1.391(5)
C58A H58A . 0.95
C58B H58B . 0.95
C59 C72 . 1.388(5)
C59 C60 . 1.408(5)
C60 C61 . 1.388(5)
C60 H60 . 0.95
C61 C62 . 1.441(5)
C62 C63 . 1.369(5)
C62 C62A . 1.493(5)
C62A H62A . 0.98
C62A H62B . 0.98
C62A H62C . 0.98
C62A H62D . 0.98
C62A H62E . 0.98
C62A H62F . 0.98
C63 C64 . 1.429(5)
C63 C63A . 1.507(5)
C63A C63B . 1.518(5)
C63A H63A . 0.99
C63A H63B . 0.99
C63B H63C . 0.98
C63B H63D . 0.98
C63B H63E . 0.98
C64 C65 . 1.393(5)
C65 C66 . 1.389(5)
C65 H65 . 0.95
C66 C67 . 1.420(5)
C67 C68 . 1.378(5)
C67 C67A . 1.509(4)
C67A C67B . 1.504(5)
C67A H67A . 0.99
C67A H67B . 0.99
C67B H67C . 0.98
C67B H67D . 0.98
C67B H67E . 0.98
C68 C69 . 1.433(5)
C68 C68A . 1.489(5)
C68A H68A . 0.98
C68A H68B . 0.98
C68A H68C . 0.98
C68A H68D . 0.98
C68A H68E . 0.98
C68A H68F . 0.98
C69 C70 . 1.397(5)
C70 H70 . 0.95
C71 H71 . 1.02(4)
C72 H72 . 1.03(3)
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
N23 H23 N24 0.84(4) 2.53(4) 3.012(5) 117(4) .
N73 H73 N74 0.89(4) 2.54(4) 2.994(5) 112(3) .
N74 H74 N73 0.89(4) 2.57(4) 2.994(5) 110(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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C21 C1 C2 C2A 179.4(4) . . . .
C20 C1 C2 C2A -5.2(6) . . . .
C21 C1 C2 C3 -1.0(4) . . . .
C20 C1 C2 C3 174.4(3) . . . .
C3 C2 C2A C2B 0.0(5) . . . .
C1 C2 C2A C2B 179.6(4) . . . .
C2 C2A C2B C3B 0.9(6) . . . .
C2A C2 C3 C3A -0.9(5) . . . .
C1 C2 C3 C3A 179.4(3) . . . .
C2A C2 C3 C4 178.5(3) . . . .
C1 C2 C3 C4 -1.2(4) . . . .
C2 C3 C3A C3B 0.8(5) . . . .
C4 C3 C3A C3B -178.4(4) . . . .
C3 C3A C3B C2B 0.1(6) . . . .
C2A C2B C3B C3A -1.0(6) . . . .
C3A C3 C4 C5 3.7(6) . . . .
C2 C3 C4 C5 -175.6(3) . . . .
C3A C3 C4 C21 -177.8(4) . . . .
C2 C3 C4 C21 2.9(4) . . . .
C21 C4 C5 C6 -8.4(6) . . . .
C3 C4 C5 C6 169.8(3) . . . .
C4 C5 C6 C22 -8.1(6) . . . .
C4 C5 C6 C7 169.2(4) . . . .
C5 C6 C7 C7A 2.5(6) . . . .
C22 C6 C7 C7A -179.7(4) . . . .
C5 C6 C7 C8 -175.7(3) . . . .
C22 C6 C7 C8 2.0(4) . . . .
C8 C7 C7A C7B 0.6(5) . . . .
C6 C7 C7A C7B -177.5(4) . . . .
C7 C7A C7B C8B 0.0(6) . . . .
C7A C7 C8 C8A -0.5(5) . . . .
C6 C7 C8 C8A 178.1(3) . . . .
C7A C7 C8 C9 -178.8(3) . . . .
C6 C7 C8 C9 -0.3(4) . . . .
C7 C8 C8A C8B -0.3(5) . . . .
C9 C8 C8A C8B 177.7(4) . . . .
C8 C8A C8B C7B 0.8(6) . . . .
C7A C7B C8B C8A -0.7(6) . . . .
C8A C8 C9 C10 -4.3(6) . . . .
C7 C8 C9 C10 173.8(3) . . . .
C8A C8 C9 C22 -179.7(4) . . . .
C7 C8 C9 C22 -1.5(4) . . . .
C22 C9 C10 C11 7.1(7) . . . .
C8 C9 C10 C11 -167.1(4) . . . .
C14 N23 C11 C10 176.9(3) . . . .
C14 N23 C11 C12 2.5(4) . . . .
C9 C10 C11 N23 -4.1(6) . . . .
C9 C10 C11 C12 169.2(4) . . . .
N23 C11 C12 C13 -0.6(4) . . . .
C10 C11 C12 C13 -175.0(4) . . . .
N23 C11 C12 C12A 177.3(3) . . . .
C10 C11 C12 C12A 3.0(6) . . . .
C11 C12 C13 C14 -1.4(4) . . . .
C12A C12 C13 C14 -179.3(4) . . . .
C11 C12 C13 C13A 176.9(4) . . . .
C12A C12 C13 C13A -1.1(6) . . . .
C12 C13 C13A C13B 87.2(5) . . . .
C14 C13 C13A C13B -94.9(5) . . . .
C11 N23 C14 C15 177.6(4) . . . .
C11 N23 C14 C13 -3.3(4) . . . .
C12 C13 C14 C15 -178.1(4) . . . .
C13A C13 C14 C15 3.6(6) . . . .
C12 C13 C14 N23 2.8(4) . . . .
C13A C13 C14 N23 -175.5(3) . . . .
N23 C14 C15 C16 7.4(6) . . . .
C13 C14 C15 C16 -171.5(4) . . . .
C14 C15 C16 N24 5.5(6) . . . .
C14 C15 C16 C17 -172.9(4) . . . .
C19 N24 C16 C15 179.2(3) . . . .
C19 N24 C16 C17 -2.1(4) . . . .
C15 C16 C17 C18 179.6(4) . . . .
N24 C16 C17 C18 0.9(4) . . . .
C15 C16 C17 C17A -0.4(6) . . . .
N24 C16 C17 C17A -179.1(3) . . . .
C18 C17 C17A C17B 101.0(5) . . . .
C16 C17 C17A C17B -79.0(5) . . . .
C16 C17 C18 C19 0.6(4) . . . .
C17A C17 C18 C19 -179.4(3) . . . .
C16 C17 C18 C18A -176.7(4) . . . .
C17A C17 C18 C18A 3.3(6) . . . .
C16 N24 C19 C20 179.2(3) . . . .
C16 N24 C19 C18 2.4(4) . . . .
C17 C18 C19 N24 -1.8(4) . . . .
C18A C18 C19 N24 175.6(3) . . . .
C17 C18 C19 C20 -178.6(4) . . . .
C18A C18 C19 C20 -1.2(6) . . . .
N24 C19 C20 C1 -3.5(6) . . . .
C18 C19 C20 C1 172.7(4) . . . .
C21 C1 C20 C19 5.1(7) . . . .
C2 C1 C20 C19 -169.3(4) . . . .
C20 C1 C21 C4 -172.2(4) . . . .
C2 C1 C21 C4 3.0(4) . . . .
C5 C4 C21 C1 174.8(4) . . . .
C3 C4 C21 C1 -3.7(4) . . . .
C10 C9 C22 C6 -172.2(4) . . . .
C8 C9 C22 C6 2.9(4) . . . .
C5 C6 C22 C9 174.6(4) . . . .
C7 C6 C22 C9 -3.1(4) . . . .
C71 C51 C52 C52A -179.6(4) . . . .
C70 C51 C52 C52A -4.0(6) . . . .
C71 C51 C52 C53 -0.8(4) . . . .
C70 C51 C52 C53 174.8(3) . . . .
C53 C52 C52A C52B 0.7(5) . . . .
C51 C52 C52A C52B 179.4(4) . . . .
C52 C52A C52B C53B 1.0(6) . . . .
C52A C52 C53 C53A -1.7(5) . . . .
C51 C52 C53 C53A 179.3(3) . . . .
C52A C52 C53 C54 177.6(3) . . . .
C51 C52 C53 C54 -1.4(4) . . . .
C52 C53 C53A C53B 1.0(5) . . . .
C54 C53 C53A C53B -178.1(4) . . . .
C53 C53A C53B C52B 0.8(5) . . . .
C52A C52B C53B C53A -1.8(6) . . . .
C53A C53 C54 C55 4.5(6) . . . .
C52 C53 C54 C55 -174.6(3) . . . .
C53A C53 C54 C71 -177.8(4) . . . .
C52 C53 C54 C71 3.0(4) . . . .
C71 C54 C55 C56 -8.6(6) . . . .
C53 C54 C55 C56 168.6(3) . . . .
C54 C55 C56 C72 -8.9(6) . . . .
C54 C55 C56 C57 169.8(3) . . . .
C55 C56 C57 C57A 2.2(6) . . . .
C72 C56 C57 C57A -178.9(4) . . . .
C55 C56 C57 C58 -175.8(3) . . . .
C72 C56 C57 C58 3.2(4) . . . .
C58 C57 C57A C57B 1.0(5) . . . .
C56 C57 C57A C57B -176.8(4) . . . .
C57 C57A C57B C58B -0.4(5) . . . .
C57A C57 C58 C58A -1.1(5) . . . .
C56 C57 C58 C58A 177.2(3) . . . .
C57A C57 C58 C59 -179.5(3) . . . .
C56 C57 C58 C59 -1.3(4) . . . .
C57 C58 C58A C58B 0.4(5) . . . .
C59 C58 C58A C58B 178.5(4) . . . .
C57A C57B C58B C58A -0.3(6) . . . .
C58 C58A C58B C57B 0.2(6) . . . .
C58A C58 C59 C72 -179.4(4) . . . .
C57 C58 C59 C72 -1.1(4) . . . .
C58A C58 C59 C60 -4.2(6) . . . .
C57 C58 C59 C60 174.0(3) . . . .
C72 C59 C60 C61 7.1(7) . . . .
C58 C59 C60 C61 -166.9(4) . . . .
C64 N73 C61 C60 179.6(4) . . . .
C64 N73 C61 C62 3.2(4) . . . .
C59 C60 C61 N73 -4.6(6) . . . .
C59 C60 C61 C62 171.0(4) . . . .
N73 C61 C62 C63 -2.3(4) . . . .
C60 C61 C62 C63 -178.5(4) . . . .
N73 C61 C62 C62A 175.4(3) . . . .
C60 C61 C62 C62A -0.9(6) . . . .
C61 C62 C63 C64 0.5(4) . . . .
C62A C62 C63 C64 -177.1(4) . . . .
C61 C62 C63 C63A -179.2(4) . . . .
C62A C62 C63 C63A 3.2(6) . . . .
C62 C63 C63A C63B 99.1(5) . . . .
C64 C63 C63A C63B -80.6(5) . . . .
C61 N73 C64 C65 178.1(3) . . . .
C61 N73 C64 C63 -2.9(4) . . . .
C62 C63 C64 N73 1.5(4) . . . .
C63A C63 C64 N73 -178.8(3) . . . .
C62 C63 C64 C65 -179.6(4) . . . .
C63A C63 C64 C65 0.1(6) . . . .
N73 C64 C65 C66 5.8(6) . . . .
C63 C64 C65 C66 -172.9(4) . . . .
C69 N74 C66 C65 178.1(3) . . . .
C69 N74 C66 C67 -2.9(4) . . . .
C64 C65 C66 N74 7.0(6) . . . .
C64 C65 C66 C67 -171.9(4) . . . .
N74 C66 C67 C68 2.2(4) . . . .
C65 C66 C67 C68 -178.7(4) . . . .
N74 C66 C67 C67A -174.3(3) . . . .
C65 C66 C67 C67A 4.8(6) . . . .
C68 C67 C67A C67B 89.5(5) . . . .
C66 C67 C67A C67B -94.7(5) . . . .
C66 C67 C68 C69 -0.8(4) . . . .
C67A C67 C68 C69 175.5(3) . . . .
C66 C67 C68 C68A -179.6(3) . . . .
C67A C67 C68 C68A -3.3(6) . . . .
C66 N74 C69 C70 176.8(3) . . . .
C66 N74 C69 C68 2.4(4) . . . .
C67 C68 C69 N74 -0.9(4) . . . .
C68A C68 C69 N74 177.9(3) . . . .
C67 C68 C69 C70 -175.3(3) . . . .
C68A C68 C69 C70 3.6(6) . . . .
N74 C69 C70 C51 -2.9(6) . . . .
C68 C69 C70 C51 170.4(4) . . . .
C71 C51 C70 C69 6.5(7) . . . .
C52 C51 C70 C69 -168.0(4) . . . .
C70 C51 C71 C54 -172.5(4) . . . .
C52 C51 C71 C54 2.8(4) . . . .
C55 C54 C71 C51 173.9(3) . . . .
C53 C54 C71 C51 -3.7(4) . . . .
C60 C59 C72 C56 -171.6(4) . . . .
C58 C59 C72 C56 3.3(4) . . . .
C55 C56 C72 C59 174.9(3) . . . .
C57 C56 C72 C59 -4.1(4) . . . .
