#------------------------------------------------------------------------------
#$Date: 2015-10-27 07:15:36 +0100 (mar 27 de oct de 2015) $
#$Revision: 169758 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/80/7118005.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_7118005
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         'C28 H30 N2'
_chemical_formula_sum            'C28 H30 N2'
_chemical_formula_weight         394.54
_chemical_name_common
13,17-diethyl-12,18-dimethyl-21,22-dicarbachlorin
_chemical_name_systematic
;
13,17-diethyl-12,18-dimethyl-2,3-dihydro-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             2015-08-10T08:36:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-08-10 deposited with the CCDC.
2015-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                80.562(2)
_cell_angle_beta                 85.708(3)
_cell_angle_gamma                85.426(2)
_cell_formula_units_Z            4
_cell_length_a                   9.6391(4)
_cell_length_b                   11.5516(4)
_cell_length_c                   19.4951(7)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      2.22
_cell_volume                     2130.30(14)
_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 1
_diffrn_measured_fraction_theta_max 0.996
_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_av_R_equivalents  0.0488
_diffrn_reflns_laue_measured_fraction_full 1
_diffrn_reflns_laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            71618
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.784
_diffrn_reflns_theta_min         1.791
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Apex2 v2014.7-1 (Bruker, 2014)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.23
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             848
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.395
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     600
_refine_ls_number_reflns         11056
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.055
_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)+(0.0617P)²+1.1801P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1484
_reflns_number_gt                7944
_reflns_number_total             11056
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc06890h2.cif
_cod_data_source_block           shelx
_cod_database_code               7118005
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 0.17758(13) 0.39499(10) 0.33319(6) 0.0194(3) Uani d 1 . . N
N24 0.03973(13) 0.47558(10) 0.20469(7) 0.0190(3) Uani d 1 . . N
C1 0.09614(16) 0.72733(13) 0.13441(8) 0.0206(3) Uani d 1 . . C
C2 0.11884(18) 0.84633(14) 0.10504(9) 0.0274(3) Uani d 1 . . C
H2 0.077 0.8885 0.0649 0.033 Uiso calc 1 . . H
C3 0.21131(17) 0.89188(14) 0.14372(9) 0.0266(3) Uani d 1 . . C
H3 0.2426 0.9691 0.1334 0.032 Uiso calc 1 . . H
C4 0.25205(16) 0.80557(13) 0.20096(8) 0.0224(3) Uani d 1 . . C
C5 0.33882(16) 0.81784(13) 0.25245(9) 0.0243(3) Uani d 1 . . C
H5 0.3808 0.8905 0.2486 0.029 Uiso calc 1 . . H
C6 0.36979(16) 0.73134(14) 0.30994(9) 0.0241(3) Uani d 1 . . C
C7 0.45809(17) 0.74870(15) 0.36742(9) 0.0287(4) Uani d 1 . . C
H7A 0.4173 0.8146 0.3908 0.034 Uiso calc 1 . . H
H7B 0.5538 0.7661 0.3487 0.034 Uiso calc 1 . . H
C8 0.46003(18) 0.63264(15) 0.41864(9) 0.0289(4) Uani d 1 . . C
H8A 0.5562 0.596 0.4222 0.035 Uiso calc 1 . . H
H8B 0.4221 0.6458 0.4656 0.035 Uiso calc 1 . . H
C9 0.36893(16) 0.55600(13) 0.38835(8) 0.0218(3) Uani d 1 . . C
C10 0.33482(16) 0.44418(14) 0.41782(8) 0.0229(3) Uani d 1 . . C
H10 0.3749 0.4128 0.4606 0.027 Uiso calc 1 . . H
C11 0.24745(16) 0.37039(12) 0.39212(8) 0.0200(3) Uani d 1 . . C
C12 0.22017(17) 0.25319(13) 0.43016(8) 0.0227(3) Uani d 1 . . C
C12A 0.28343(19) 0.19596(15) 0.49612(9) 0.0299(4) Uani d 1 . . C
H12A 0.2403 0.1219 0.5136 0.045 Uiso calc 1 . . H
H12B 0.2675 0.2485 0.531 0.045 Uiso calc 1 . . H
H12C 0.3839 0.18 0.487 0.045 Uiso calc 1 . . H
C13 0.13069(17) 0.20821(13) 0.39261(8) 0.0230(3) Uani d 1 . . C
C13A 0.07169(19) 0.08954(14) 0.40944(9) 0.0298(4) Uani d 1 . . C
H13A -0.0181 0.0929 0.3874 0.036 Uiso calc 1 . . H
H13B 0.0526 0.0702 0.4605 0.036 Uiso calc 1 . . H
C13B 0.1689(2) -0.00727(15) 0.38472(12) 0.0427(5) Uani d 1 . . C
H13C 0.1257 -0.0825 0.3969 0.064 Uiso calc 1 . . H
H13D 0.1866 0.0105 0.3341 0.064 Uiso calc 1 . . H
H13E 0.2573 -0.0123 0.4072 0.064 Uiso calc 1 . . H
C14 0.10525(16) 0.29706(12) 0.33170(8) 0.0202(3) Uani d 1 . . C
C15 0.01990(16) 0.28481(12) 0.27948(8) 0.0203(3) Uani d 1 . . C
H15 -0.0227 0.2123 0.2847 0.024 Uiso calc 1 . . H
C16 -0.01128(15) 0.36586(12) 0.22013(8) 0.0193(3) Uani d 1 . . C
C17 -0.09825(16) 0.35460(13) 0.16584(8) 0.0213(3) Uani d 1 . . C
C17A -0.17098(17) 0.24694(14) 0.16003(9) 0.0260(3) Uani d 1 . . C
H17A -0.2574 0.271 0.1355 0.031 Uiso calc 1 . . H
H17B -0.1979 0.2065 0.2074 0.031 Uiso calc 1 . . H
C17B -0.0808(2) 0.16108(18) 0.12112(13) 0.0478(5) Uani d 1 . . C
H17C -0.1331 0.0926 0.1188 0.072 Uiso calc 1 . . H
H17D -0.0555 0.2 0.0738 0.072 Uiso calc 1 . . H
H17E 0.004 0.1355 0.1457 0.072 Uiso calc 1 . . H
C18 -0.09842(16) 0.45900(13) 0.11910(8) 0.0207(3) Uani d 1 . . C
C18A -0.17711(17) 0.48908(15) 0.05451(9) 0.0266(3) Uani d 1 . . C
H18A -0.158 0.5686 0.0314 0.04 Uiso calc 0.5 . . H
H18B -0.1476 0.4327 0.0229 0.04 Uiso calc 0.5 . . H
H18C -0.2773 0.4856 0.0669 0.04 Uiso calc 0.5 . . H
H18D -0.2306 0.4226 0.0494 0.04 Uiso calc 0.5 . . H
H18E -0.241 0.5586 0.0579 0.04 Uiso calc 0.5 . . H
H18F -0.1113 0.5057 0.0139 0.04 Uiso calc 0.5 . . H
C19 -0.01155(15) 0.53525(12) 0.14363(7) 0.0185(3) Uani d 1 . . C
C20 0.01358(16) 0.65128(13) 0.11186(8) 0.0206(3) Uani d 1 . . C
H20 -0.0317 0.68 0.0702 0.025 Uiso calc 1 . . H
C21 0.17989(17) 0.69771(13) 0.19678(9) 0.0232(3) Uani d 1 . . C
C22 0.32306(18) 0.61779(14) 0.32493(9) 0.0262(3) Uani d 1 . . C
H21A 0.2452(18) 0.6281(16) 0.1955(9) 0.023(4) Uiso d 1 . . H
H21B 0.113(2) 0.6751(17) 0.2430(10) 0.036(5) Uiso d 1 . . H
H22 0.270(2) 0.5856(19) 0.2981(11) 0.041(6) Uiso d 1 . . H
H24 0.102(2) 0.4998(19) 0.2360(11) 0.044(6) Uiso d 1 . . H
C42A 0.40576(19) 0.73169(18) 0.00535(10) 0.0374(4) Uani d 1 . . C
H42A 0.4233 0.812 -0.017 0.056 Uiso calc 1 . . H
H42B 0.3058 0.7266 0.0178 0.056 Uiso calc 1 . . H
H42C 0.4362 0.6766 -0.0269 0.056 Uiso calc 1 . . H
C43A 0.59700(19) 0.89486(14) 0.07148(9) 0.0310(4) Uani d 1 . . C
H43A 0.5986 0.9364 0.1119 0.037 Uiso calc 1 . . H
H43B 0.5203 0.933 0.0429 0.037 Uiso calc 1 . . H
C43B 0.7329(2) 0.90846(17) 0.02869(11) 0.0417(5) Uani d 1 . . C
H43C 0.746 0.9922 0.0134 0.063 Uiso calc 1 . . H
H43D 0.8098 0.8727 0.0569 0.063 Uiso calc 1 . . H
H43E 0.7314 0.8693 -0.0122 0.063 Uiso calc 1 . . H
C47A 0.91754(18) 0.83709(15) 0.28917(9) 0.0278(3) Uani d 1 . . C
H47A 0.9456 0.8542 0.2388 0.033 Uiso calc 1 . . H
H47B 1.0022 0.8354 0.3152 0.033 Uiso calc 1 . . H
C47B 0.8142(2) 0.93621(15) 0.30827(10) 0.0349(4) Uani d 1 . . C
H47C 0.858 1.0113 0.2969 0.052 Uiso calc 1 . . H
H47D 0.731 0.9398 0.2819 0.052 Uiso calc 1 . . H
H47E 0.7876 0.921 0.3583 0.052 Uiso calc 1 . . H
C48A 0.9773(2) 0.62608(19) 0.41814(9) 0.0398(5) Uani d 1 . . C
H48A 1.0533 0.5652 0.4151 0.06 Uiso calc 1 . . H
H48B 0.9241 0.6089 0.463 0.06 Uiso calc 1 . . H
H48C 1.0162 0.7029 0.4142 0.06 Uiso calc 1 . . H
C31 0.7190(3) 0.32903(19) 0.38796(13) 0.0275(6) Uani d 0.8357(16) A 1 C
C32 0.7108(3) 0.21734(19) 0.43050(12) 0.0361(5) Uani d 0.8357(16) A 1 C
H32 0.756 0.1937 0.4727 0.043 Uiso calc 0.8357(16) A 1 H
C33 0.6272(3) 0.14734(18) 0.40174(13) 0.0381(6) Uani d 0.8357(16) A 1 C
H33 0.6078 0.0692 0.4217 0.046 Uiso calc 0.8357(16) A 1 H
C34 0.5754(3) 0.20782(19) 0.33915(14) 0.0338(6) Uani d 0.8357(16) A 1 C
C35 0.4895(2) 0.1686(2) 0.29505(15) 0.0364(6) Uani d 0.8357(16) A 1 C
H35 0.4622 0.0903 0.3076 0.044 Uiso calc 0.8357(16) A 1 H
C36 0.4390(2) 0.23408(19) 0.23336(14) 0.0343(5) Uani d 0.8357(16) A 1 C
C37 0.3467(2) 0.18599(19) 0.18627(15) 0.0402(6) Uani d 0.8357(16) A 1 C
H37A 0.261 0.1574 0.2126 0.048 Uiso calc 0.8357(16) A 1 H
H37B 0.3969 0.1204 0.1658 0.048 Uiso calc 0.8357(16) A 1 H
C38 0.3108(2) 0.29076(19) 0.12898(13) 0.0350(5) Uani d 0.8357(16) A 1 C
H38A 0.3369 0.2703 0.0821 0.042 Uiso calc 0.8357(16) A 1 H
H38B 0.2099 0.3148 0.1321 0.042 Uiso calc 0.8357(16) A 1 H
C39 0.3964(2) 0.38809(19) 0.14323(15) 0.0288(5) Uani d 0.8357(16) A 1 C
C40 0.4062(2) 0.49762(19) 0.10256(12) 0.0251(4) Uani d 0.8357(16) A 1 C
H40 0.3555 0.5134 0.0617 0.03 Uiso calc 0.8357(16) A 1 H
C50 0.7934(2) 0.42168(18) 0.39660(11) 0.0256(4) Uani d 0.8357(16) A 1 C
H50 0.8447 0.4105 0.4372 0.031 Uiso calc 0.8357(16) A 1 H
C51 0.6316(2) 0.32821(16) 0.32759(12) 0.0275(4) Uani d 0.8357(16) A 1 C
H51A 0.6888 0.3415 0.283 0.033 Uiso calc 0.8357(16) A 1 H
H51B 0.5544 0.3903 0.3266 0.033 Uiso calc 0.8357(16) A 1 H
C52 0.4629(3) 0.3486(2) 0.20421(15) 0.0301(5) Uani d 0.8357(16) A 1 C
H52 0.5198 0.396 0.2242 0.036 Uiso calc 0.8357(16) A 1 H
N53 0.56753(14) 0.58959(11) 0.17070(7) 0.0265(4) Uani d 0.8357(16) A 1 N
N54 0.73408(15) 0.56644(11) 0.29286(7) 0.0262(4) Uani d 0.8357(16) A 1 N
H54 0.6776 0.523 0.2764 0.031 Uiso calc 0.8357(16) A 1 H
N54B 0.56753(14) 0.58959(11) 0.17070(7) 0.0262(4) Uani d 0.1643(16) A 2 N
H54B 0.5835 0.5322 0.2055 0.031 Uiso calc 0.1643(16) A 2 H
N53B 0.73408(15) 0.56644(11) 0.29286(7) 0.0265(4) Uani d 0.1643(16) A 2 N
C39B 0.7692(12) 0.3524(11) 0.4124(7) 0.0288(5) Uani d 0.1643(16) A 2 C
C38B 0.7840(11) 0.2401(9) 0.4685(7) 0.0350(5) Uani d 0.1643(16) A 2 C
H38C 0.8816 0.2062 0.4697 0.042 Uiso calc 0.1643(16) A 2 H
H38D 0.7505 0.2564 0.5155 0.042 Uiso calc 0.1643(16) A 2 H
C37B 0.6876(13) 0.1584(12) 0.4409(8) 0.0402(6) Uani d 0.1643(16) A 2 C
H37C 0.7424 0.0862 0.4311 0.048 Uiso calc 0.1643(16) A 2 H
H37D 0.6126 0.1352 0.4769 0.048 Uiso calc 0.1643(16) A 2 H
C36B 0.6267(12) 0.2185(10) 0.3780(8) 0.0343(5) Uani d 0.1643(16) A 2 C
C35B 0.5360(16) 0.1750(12) 0.3375(10) 0.0364(6) Uani d 0.1643(16) A 2 C
H35B 0.5101 0.0974 0.3546 0.044 Uiso calc 0.1643(16) A 2 H
C34B 0.4789(13) 0.2264(11) 0.2772(8) 0.0338(6) Uani d 0.1643(16) A 2 C
C33B 0.3892(15) 0.1864(11) 0.2328(8) 0.0381(6) Uani d 0.1643(16) A 2 C
H33B 0.354 0.1105 0.2415 0.046 Uiso calc 0.1643(16) A 2 H
C32B 0.3593(13) 0.2681(9) 0.1767(7) 0.0361(5) Uani d 0.1643(16) A 2 C
H32B 0.3013 0.256 0.1416 0.043 Uiso calc 0.1643(16) A 2 H
C31B 0.4256(16) 0.3751(11) 0.1766(9) 0.0275(6) Uani d 0.1643(16) A 2 C
C50B 0.4247(13) 0.4702(10) 0.1296(6) 0.0256(4) Uani d 0.1643(16) A 2 C
H50B 0.3691 0.4623 0.0927 0.031 Uiso calc 0.1643(16) A 2 H
C40B 0.8373(12) 0.4503(10) 0.4105(6) 0.0251(4) Uani d 0.1643(16) A 2 C
H40B 0.8995 0.4617 0.444 0.03 Uiso calc 0.1643(16) A 2 H
C52B 0.6780(15) 0.3305(12) 0.3664(10) 0.0301(5) Uani d 0.1643(16) A 2 C
H52B 0.6509 0.3883 0.3284 0.036 Uiso calc 0.1643(16) A 2 H
C51B 0.5053(12) 0.3518(8) 0.2418(6) 0.0275(4) Uani d 0.1643(16) A 2 C
H51C 0.4723 0.4089 0.2733 0.033 Uiso calc 0.1643(16) A 2 H
H51D 0.6062 0.3593 0.2299 0.033 Uiso calc 0.1643(16) A 2 H
C41 0.48582(17) 0.58841(15) 0.11680(9) 0.0281(4) Uani d 1 . . C
C42 0.48501(17) 0.70096(15) 0.06970(9) 0.0289(4) Uani d 1 . . C
C43 0.56727(17) 0.76938(14) 0.09736(9) 0.0250(3) Uani d 1 . . C
C44 0.62000(17) 0.69896(13) 0.15963(8) 0.0239(3) Uani d 1 . . C
C45 0.71035(17) 0.73769(13) 0.20166(8) 0.0231(3) Uani d 1 . . C
H45 0.7385 0.8153 0.1869 0.028 Uiso calc 1 . . H
C46 0.76535(17) 0.67785(13) 0.26270(8) 0.0226(3) Uani d 1 . . C
C47 0.85960(17) 0.71808(14) 0.30479(8) 0.0253(3) Uani d 1 . . C
C48 0.88302(19) 0.62798(15) 0.36019(8) 0.0308(4) Uani d 1 . . C
C49 0.80363(19) 0.53269(15) 0.35238(9) 0.0302(4) Uani d 1 . . C
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 105.50(12) . .
C16 N24 C19 110.11(12) . .
C16 N24 H24 119.5(13) . .
C19 N24 H24 130.4(13) . .
C20 C1 C2 128.56(15) . .
C20 C1 C21 124.58(13) . .
C2 C1 C21 106.86(13) . .
C3 C2 C1 110.24(15) . .
C3 C2 H2 124.9 . .
C1 C2 H2 124.9 . .
C2 C3 C4 110.06(14) . .
C2 C3 H3 125 . .
C4 C3 H3 125 . .
C5 C4 C3 127.67(14) . .
C5 C4 C21 125.38(14) . .
C3 C4 C21 106.94(14) . .
C4 C5 C6 125.23(14) . .
C4 C5 H5 117.4 . .
C6 C5 H5 117.4 . .
C22 C6 C5 127.13(15) . .
C22 C6 C7 108.44(15) . .
C5 C6 C7 124.41(14) . .
C6 C7 C8 105.75(13) . .
C6 C7 H7A 110.6 . .
C8 C7 H7A 110.6 . .
C6 C7 H7B 110.6 . .
C8 C7 H7B 110.6 . .
H7A C7 H7B 108.7 . .
C9 C8 C7 104.81(14) . .
C9 C8 H8A 110.8 . .
C7 C8 H8A 110.8 . .
C9 C8 H8B 110.8 . .
C7 C8 H8B 110.8 . .
H8A C8 H8B 108.9 . .
C10 C9 C22 125.27(15) . .
C10 C9 C8 126.05(15) . .
C22 C9 C8 108.67(14) . .
C9 C10 C11 127.95(15) . .
C9 C10 H10 116 . .
C11 C10 H10 116 . .
N23 C11 C10 127.33(14) . .
N23 C11 C12 111.21(13) . .
C10 C11 C12 121.45(14) . .
C13 C12 C11 106.26(13) . .
C13 C12 C12A 128.04(15) . .
C11 C12 C12A 125.68(15) . .
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 C13 C14 106.29(13) . .
C12 C13 C13A 126.99(15) . .
C14 C13 C13A 126.71(15) . .
C13 C13A C13B 112.74(15) . .
C13 C13A H13A 109 . .
C13B C13A H13A 109 . .
C13 C13A H13B 109 . .
C13B C13A H13B 109 . .
H13A C13A H13B 107.8 . .
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 . .
N23 C14 C15 124.67(13) . .
N23 C14 C13 110.73(13) . .
C15 C14 C13 124.60(14) . .
C14 C15 C16 128.17(13) . .
C14 C15 H15 115.9 . .
C16 C15 H15 115.9 . .
N24 C16 C15 123.83(14) . .
N24 C16 C17 107.26(13) . .
C15 C16 C17 128.92(14) . .
C18 C17 C16 107.51(13) . .
C18 C17 C17A 127.00(14) . .
C16 C17 C17A 125.45(14) . .
C17 C17A C17B 112.77(14) . .
C17 C17A H17A 109 . .
C17B C17A H17A 109 . .
C17 C17A H17B 109 . .
C17B C17A H17B 109 . .
H17A C17A H17B 107.8 . .
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 108.07(13) . .
C17 C18 C18A 126.87(14) . .
C19 C18 C18A 125.05(14) . .
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 126.97(13) . .
N24 C19 C18 107.05(12) . .
C20 C19 C18 125.96(14) . .
C1 C20 C19 127.38(14) . .
C1 C20 H20 116.3 . .
C19 C20 H20 116.3 . .
C1 C21 C4 105.90(13) . .
C1 C21 H21A 113.4(10) . .
C4 C21 H21A 112.5(10) . .
C1 C21 H21B 110.4(11) . .
C4 C21 H21B 110.2(11) . .
H21A C21 H21B 104.4(15) . .
C6 C22 C9 112.28(15) . .
C6 C22 H22 125.7(14) . .
C9 C22 H22 122.1(14) . .
C42 C42A H42A 109.5 . .
C42 C42A H42B 109.5 . .
H42A C42A H42B 109.5 . .
C42 C42A H42C 109.5 . .
H42A C42A H42C 109.5 . .
H42B C42A H42C 109.5 . .
C43 C43A C43B 113.56(15) . .
C43 C43A H43A 108.9 . .
C43B C43A H43A 108.9 . .
C43 C43A H43B 108.9 . .
C43B C43A H43B 108.9 . .
H43A C43A H43B 107.7 . .
C43A C43B H43C 109.5 . .
C43A C43B H43D 109.5 . .
H43C C43B H43D 109.5 . .
C43A C43B H43E 109.5 . .
H43C C43B H43E 109.5 . .
H43D C43B H43E 109.5 . .
C47 C47A C47B 113.36(14) . .
C47 C47A H47A 108.9 . .
C47B C47A H47A 108.9 . .
C47 C47A H47B 108.9 . .
C47B C47A H47B 108.9 . .
H47A C47A H47B 107.7 . .
C47A C47B H47C 109.5 . .
C47A C47B H47D 109.5 . .
H47C C47B H47D 109.5 . .
C47A C47B H47E 109.5 . .
H47C C47B H47E 109.5 . .
H47D C47B H47E 109.5 . .
C48 C48A H48A 109.5 . .
C48 C48A H48B 109.5 . .
H48A C48A H48B 109.5 . .
C48 C48A H48C 109.5 . .
H48A C48A H48C 109.5 . .
H48B C48A H48C 109.5 . .
C50 C31 C32 128.9(3) . .
C50 C31 C51 124.46(19) . .
C32 C31 C51 106.6(2) . .
C33 C32 C31 110.5(2) . .
C33 C32 H32 124.7 . .
C31 C32 H32 124.7 . .
C32 C33 C34 110.9(2) . .
C32 C33 H33 124.5 . .
C34 C33 H33 124.5 . .
C35 C34 C33 128.6(2) . .
C35 C34 C51 124.9(2) . .
C33 C34 C51 106.6(2) . .
C34 C35 C36 126.0(2) . .
C34 C35 H35 117 . .
C36 C35 H35 117 . .
C52 C36 C35 128.2(3) . .
C52 C36 C37 108.0(2) . .
C35 C36 C37 123.9(2) . .
C36 C37 C38 105.01(17) . .
C36 C37 H37A 110.7 . .
C38 C37 H37A 110.7 . .
C36 C37 H37B 110.7 . .
C38 C37 H37B 110.7 . .
H37A C37 H37B 108.8 . .
C39 C38 C37 104.5(2) . .
C39 C38 H38A 110.8 . .
C37 C38 H38A 110.8 . .
C39 C38 H38B 110.8 . .
C37 C38 H38B 110.8 . .
H38A C38 H38B 108.9 . .
C40 C39 C52 125.8(2) . .
C40 C39 C38 126.0(2) . .
C52 C39 C38 108.2(2) . .
C39 C40 C41 125.5(2) . .
C39 C40 H40 117.3 . .
C41 C40 H40 117.3 . .
C31 C50 C49 128.4(2) . .
C31 C50 H50 115.8 . .
C49 C50 H50 115.8 . .
C31 C51 C34 105.37(19) . .
C31 C51 H51A 110.7 . .
C34 C51 H51A 110.7 . .
C31 C51 H51B 110.7 . .
C34 C51 H51B 110.7 . .
H51A C51 H51B 108.8 . .
C36 C52 C39 114.0(2) . .
C36 C52 H52 123 . .
C39 C52 H52 123 . .
C41 N53 C44 105.89(14) . .
C49 N54 C46 110.05(15) . .
C49 N54 H54 125 . .
C46 N54 H54 125 . .
C41 N54B C44 105.89(14) . .
C41 N54B H54B 127.1 . .
C44 N54B H54B 127.1 . .
C49 N53B C46 110.05(15) . .
C40B C39B C52B 127.8(14) . .
C40B C39B C38B 125.1(12) . .
C52B C39B C38B 107.1(12) . .
C37B C38B C39B 100.8(11) . .
C37B C38B H38C 111.6 . .
C39B C38B H38C 111.6 . .
C37B C38B H38D 111.6 . .
C39B C38B H38D 111.6 . .
H38C C38B H38D 109.4 . .
C36B C37B C38B 110.3(11) . .
C36B C37B H37C 109.6 . .
C38B C37B H37C 109.6 . .
C36B C37B H37D 109.6 . .
C38B C37B H37D 109.6 . .
H37C C37B H37D 108.1 . .
C35B C36B C52B 127.1(15) . .
C35B C36B C37B 127.7(12) . .
C52B C36B C37B 105.2(13) . .
C34B C35B C36B 130.0(13) . .
C34B C35B H35B 115 . .
C36B C35B H35B 115 . .
C35B C34B C33B 132.8(13) . .
C35B C34B C51B 123.1(13) . .
C33B C34B C51B 104.0(13) . .
C32B C33B C34B 112.7(14) . .
C32B C33B H33B 123.6 . .
C34B C33B H33B 123.6 . .
C33B C32B C31B 112.1(15) . .
C33B C32B H32B 124 . .
C31B C32B H32B 124 . .
C50B C31B C32B 128.9(18) . .
C50B C31B C51B 126.8(14) . .
C32B C31B C51B 104.3(11) . .
C31B C50B C41 138.8(14) . .
C31B C50B H50B 110.6 . .
C41 C50B H50B 110.6 . .
C39B C40B C49 110.4(10) . .
C39B C40B H40B 124.8 . .
C49 C40B H40B 124.8 . .
C39B C52B C36B 116.6(16) . .
C39B C52B H52B 121.7 . .
C36B C52B H52B 121.7 . .
C31B C51B C34B 106.9(11) . .
C31B C51B H51C 110.3 . .
C34B C51B H51C 110.3 . .
C31B C51B H51D 110.3 . .
C34B C51B H51D 110.3 . .
H51C C51B H51D 108.6 . .
N53 C41 C40 129.62(18) . .
N54B C41 C42 110.69(14) . .
N53 C41 C42 110.69(14) . .
C40 C41 C42 119.68(18) . .
N54B C41 C50B 106.2(5) . .
C42 C41 C50B 143.0(5) . .
C43 C42 C41 106.03(15) . .
C43 C42 C42A 128.43(17) . .
C41 C42 C42A 125.54(15) . .
C42 C43 C44 106.94(15) . .
C42 C43 C43A 128.06(16) . .
C44 C43 C43A 124.98(15) . .
N54B C44 C45 125.44(15) . .
N53 C44 C45 125.44(15) . .
N54B C44 C43 110.44(14) . .
N53 C44 C43 110.44(14) . .
C45 C44 C43 124.12(14) . .
C44 C45 C46 128.55(14) . .
C44 C45 H45 115.7 . .
C46 C45 H45 115.7 . .
N53B C46 C45 124.08(15) . .
N54 C46 C45 124.08(15) . .
N53B C46 C47 107.96(14) . .
N54 C46 C47 107.96(14) . .
C45 C46 C47 127.95(14) . .
C48 C47 C46 106.78(15) . .
C48 C47 C47A 129.24(16) . .
C46 C47 C47A 123.98(14) . .
C47 C48 C49 108.22(16) . .
C47 C48 C48A 127.52(18) . .
C49 C48 C48A 124.24(16) . .
N53B C49 C40B 151.2(5) . .
N53B C49 C48 106.99(14) . .
N54 C49 C48 106.99(14) . .
C40B C49 C48 101.8(5) . .
N54 C49 C50 124.36(19) . .
C48 C49 C50 128.65(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
N23 C11 . 1.354(2)
N23 C14 . 1.3807(19)
N24 C16 . 1.3751(18)
N24 C19 . 1.3788(19)
N24 H24 . 0.97(2)
C1 C20 . 1.374(2)
C1 C2 . 1.427(2)
C1 C21 . 1.488(2)
C2 C3 . 1.395(2)
C2 H2 . 0.95
C3 C4 . 1.426(2)
C3 H3 . 0.95
C4 C5 . 1.385(2)
C4 C21 . 1.491(2)
C5 C6 . 1.407(2)
C5 H5 . 0.95
C6 C22 . 1.399(2)
C6 C7 . 1.505(2)
C7 C8 . 1.534(2)
C7 H7A . 0.99
C7 H7B . 0.99
C8 C9 . 1.509(2)
C8 H8A . 0.99
C8 H8B . 0.99
C9 C10 . 1.379(2)
C9 C22 . 1.405(2)
C10 C11 . 1.416(2)
C10 H10 . 0.95
C11 C12 . 1.466(2)
C12 C13 . 1.357(2)
C12 C12A . 1.496(2)
C12A H12A . 0.98
C12A H12B . 0.98
C12A H12C . 0.98
C13 C14 . 1.458(2)
C13 C13A . 1.503(2)
C13A C13B . 1.518(3)
C13A H13A . 0.99
C13A H13B . 0.99
C13B H13C . 0.98
C13B H13D . 0.98
C13B H13E . 0.98
C14 C15 . 1.387(2)
C15 C16 . 1.399(2)
C15 H15 . 0.95
C16 C17 . 1.427(2)
C17 C18 . 1.387(2)
C17 C17A . 1.499(2)
C17A C17B . 1.525(2)
C17A H17A . 0.99
C17A H17B . 0.99
C17B H17C . 0.98
C17B H17D . 0.98
C17B H17E . 0.98
C18 C19 . 1.422(2)
C18 C18A . 1.496(2)
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 . 1.413(2)
C20 H20 . 0.95
C21 H21A . 0.984(18)
C21 H21B . 1.08(2)
C22 H22 . 0.90(2)
C42A C42 . 1.496(3)
C42A H42A . 0.98
C42A H42B . 0.98
C42A H42C . 0.98
C43A C43 . 1.498(2)
C43A C43B . 1.504(3)
C43A H43A . 0.99
C43A H43B . 0.99
C43B H43C . 0.98
C43B H43D . 0.98
C43B H43E . 0.98
C47A C47 . 1.501(2)
C47A C47B . 1.531(2)
C47A H47A . 0.99
C47A H47B . 0.99
C47B H47C . 0.98
C47B H47D . 0.98
C47B H47E . 0.98
C48A C48 . 1.498(3)
C48A H48A . 0.98
C48A H48B . 0.98
C48A H48C . 0.98
C31 C50 . 1.374(4)
C31 C32 . 1.419(3)
C31 C51 . 1.499(3)
C32 C33 . 1.392(4)
C32 H32 . 0.95
C33 C34 . 1.408(4)
C33 H33 . 0.95
C34 C35 . 1.387(4)
C34 C51 . 1.509(3)
C35 C36 . 1.409(4)
C35 H35 . 0.95
C36 C52 . 1.381(3)
C36 C37 . 1.521(4)
C37 C38 . 1.542(4)
C37 H37A . 0.99
C37 H37B . 0.99
C38 C39 . 1.519(3)
C38 H38A . 0.99
C38 H38B . 0.99
C39 C40 . 1.385(3)
C39 C52 . 1.386(3)
C40 C41 . 1.422(3)
C40 H40 . 0.95
C50 C49 . 1.429(3)
C50 H50 . 0.95
C51 H51A . 0.99
C51 H51B . 0.99
C52 H52 . 0.95
N53 C41 . 1.362(2)
N53 C44 . 1.3766(19)
N54 C49 . 1.369(2)
N54 C46 . 1.3711(19)
N54 H54 . 0.88
N54B C41 . 1.362(2)
N54B C44 . 1.3766(19)
N54B H54B . 0.88
N53B C49 . 1.369(2)
N53B C46 . 1.3711(19)
C39B C40B . 1.345(15)
C39B C52B . 1.369(19)
C39B C38B . 1.558(18)
C38B C37B . 1.556(16)
C38B H38C . 0.99
C38B H38D . 0.99
C37B C36B . 1.45(2)
C37B H37C . 0.99
C37B H37D . 0.99
C36B C35B . 1.39(2)
C36B C52B . 1.399(17)
C35B C34B . 1.36(2)
C35B H35B . 0.95
C34B C33B . 1.42(2)
C34B C51B . 1.531(15)
C33B C32B . 1.355(17)
C33B H33B . 0.95
C32B C31B . 1.436(19)
C32B H32B . 0.95
C31B C50B . 1.310(17)
C31B C51B . 1.51(2)
C50B C41 . 1.506(13)
C50B H50B . 0.95
C40B C49 . 1.396(12)
C40B H40B . 0.95
C52B H52B . 0.95
C51B H51C . 0.99
C51B H51D . 0.99
C41 C42 . 1.463(3)
C42 C43 . 1.359(2)
C43 C44 . 1.448(2)
C44 C45 . 1.385(2)
C45 C46 . 1.393(2)
C45 H45 . 0.95
C46 C47 . 1.421(2)
C47 C48 . 1.390(2)
C48 C49 . 1.424(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
N24 H24 N23 0.97(2) 2.22(2) 2.9058(18) 127.1(17) .
N54 H54 N53 0.88 2.37 2.935(2) 121.8 .
N54B H54B N53B 0.88 2.42 2.935(2) 117.9 .
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
C20 C1 C2 C3 -179.54(16) . . . .
C21 C1 C2 C3 0.82(18) . . . .
C1 C2 C3 C4 -0.90(19) . . . .
C2 C3 C4 C5 -177.84(16) . . . .
C2 C3 C4 C21 0.59(18) . . . .
C3 C4 C5 C6 176.48(16) . . . .
C21 C4 C5 C6 -1.7(3) . . . .
C4 C5 C6 C22 1.8(3) . . . .
C4 C5 C6 C7 -176.50(15) . . . .
C22 C6 C7 C8 0.27(18) . . . .
C5 C6 C7 C8 178.84(15) . . . .
C6 C7 C8 C9 -1.48(17) . . . .
C7 C8 C9 C10 -177.33(15) . . . .
C7 C8 C9 C22 2.21(18) . . . .
C22 C9 C10 C11 -1.0(3) . . . .
C8 C9 C10 C11 178.42(15) . . . .
C14 N23 C11 C10 -178.73(15) . . . .
C14 N23 C11 C12 0.05(16) . . . .
C9 C10 C11 N23 -0.8(3) . . . .
C9 C10 C11 C12 -179.42(15) . . . .
N23 C11 C12 C13 -0.49(17) . . . .
C10 C11 C12 C13 178.37(14) . . . .
N23 C11 C12 C12A 177.97(14) . . . .
C10 C11 C12 C12A -3.2(2) . . . .
C11 C12 C13 C14 0.69(16) . . . .
C12A C12 C13 C14 -177.73(15) . . . .
C11 C12 C13 C13A 179.52(15) . . . .
C12A C12 C13 C13A 1.1(3) . . . .
C12 C13 C13A C13B -83.9(2) . . . .
C14 C13 C13A C13B 94.7(2) . . . .
C11 N23 C14 C15 -179.67(14) . . . .
C11 N23 C14 C13 0.39(16) . . . .
C12 C13 C14 N23 -0.71(17) . . . .
C13A C13 C14 N23 -179.54(14) . . . .
C12 C13 C14 C15 179.36(14) . . . .
C13A C13 C14 C15 0.5(2) . . . .
N23 C14 C15 C16 -0.8(2) . . . .
C13 C14 C15 C16 179.13(15) . . . .
C19 N24 C16 C15 -178.95(14) . . . .
C19 N24 C16 C17 0.61(16) . . . .
C14 C15 C16 N24 -0.8(2) . . . .
C14 C15 C16 C17 179.74(15) . . . .
N24 C16 C17 C18 -0.55(16) . . . .
C15 C16 C17 C18 178.98(15) . . . .
N24 C16 C17 C17A 177.39(14) . . . .
C15 C16 C17 C17A -3.1(3) . . . .
C18 C17 C17A C17B 89.7(2) . . . .
C16 C17 C17A C17B -87.9(2) . . . .
C16 C17 C18 C19 0.29(17) . . . .
C17A C17 C18 C19 -177.61(14) . . . .
C16 C17 C18 C18A -178.77(14) . . . .
C17A C17 C18 C18A 3.3(3) . . . .
C16 N24 C19 C20 178.02(14) . . . .
C16 N24 C19 C18 -0.43(16) . . . .
C17 C18 C19 N24 0.08(17) . . . .
C18A C18 C19 N24 179.16(14) . . . .
C17 C18 C19 C20 -178.40(14) . . . .
C18A C18 C19 C20 0.7(2) . . . .
C2 C1 C20 C19 -177.16(16) . . . .
C21 C1 C20 C19 2.4(3) . . . .
N24 C19 C20 C1 1.4(3) . . . .
C18 C19 C20 C1 179.60(15) . . . .
C20 C1 C21 C4 179.91(14) . . . .
C2 C1 C21 C4 -0.44(17) . . . .
C5 C4 C21 C1 178.40(15) . . . .
C3 C4 C21 C1 -0.08(17) . . . .
C5 C6 C22 C9 -177.33(15) . . . .
C7 C6 C22 C9 1.19(19) . . . .
C10 C9 C22 C6 177.36(15) . . . .
C8 C9 C22 C6 -2.19(19) . . . .
C50 C31 C32 C33 -177.9(2) . . . .
C51 C31 C32 C33 0.4(2) . . . .
C31 C32 C33 C34 -0.1(3) . . . .
C32 C33 C34 C35 179.8(2) . . . .
C32 C33 C34 C51 -0.3(2) . . . .
C33 C34 C35 C36 178.9(2) . . . .
C51 C34 C35 C36 -1.0(4) . . . .
C34 C35 C36 C52 -0.3(4) . . . .
C34 C35 C36 C37 179.0(2) . . . .
C52 C36 C37 C38 -4.2(2) . . . .
C35 C36 C37 C38 176.34(19) . . . .
C36 C37 C38 C39 5.3(2) . . . .
C37 C38 C39 C40 175.5(2) . . . .
C37 C38 C39 C52 -4.7(2) . . . .
C52 C39 C40 C41 -0.4(3) . . . .
C38 C39 C40 C41 179.41(18) . . . .
C32 C31 C50 C49 178.2(2) . . . .
C51 C31 C50 C49 0.1(3) . . . .
C50 C31 C51 C34 177.9(2) . . . .
C32 C31 C51 C34 -0.6(2) . . . .
C35 C34 C51 C31 -179.5(2) . . . .
C33 C34 C51 C31 0.5(2) . . . .
C35 C36 C52 C39 -179.3(2) . . . .
C37 C36 C52 C39 1.3(3) . . . .
C40 C39 C52 C36 -177.9(2) . . . .
C38 C39 C52 C36 2.3(3) . . . .
C40B C39B C38B C37B -177.3(11) . . . .
C52B C39B C38B C37B 1.4(13) . . . .
C39B C38B C37B C36B -0.4(12) . . . .
C38B C37B C36B C35B 179.4(12) . . . .
C38B C37B C36B C52B -0.7(13) . . . .
C52B C36B C35B C34B 2(2) . . . .
C37B C36B C35B C34B -178.1(13) . . . .
C36B C35B C34B C33B 178.2(13) . . . .
C36B C35B C34B C51B -1(2) . . . .
C35B C34B C33B C32B -179.1(13) . . . .
C51B C34B C33B C32B 0.4(13) . . . .
C34B C33B C32B C31B -0.3(14) . . . .
C33B C32B C31B C50B 177.0(13) . . . .
C33B C32B C31B C51B 0.1(13) . . . .
C32B C31B C50B C41 -178.3(11) . . . .
C51B C31B C50B C41 -2(2) . . . .
C52B C39B C40B C49 -0.3(18) . . . .
C38B C39B C40B C49 178.1(8) . . . .
C40B C39B C52B C36B 176.6(11) . . . .
C38B C39B C52B C36B -2.1(16) . . . .
C35B C36B C52B C39B -178.3(13) . . . .
C37B C36B C52B C39B 1.8(16) . . . .
C50B C31B C51B C34B -176.9(12) . . . .
C32B C31B C51B C34B 0.1(12) . . . .
C35B C34B C51B C31B 179.3(12) . . . .
C33B C34B C51B C31B -0.3(12) . . . .
C44 N54B C41 C42 -0.34(17) . . . .
C44 N54B C41 C50B -178.4(5) . . . .
C44 N53 C41 C40 -179.70(17) . . . .
C44 N53 C41 C42 -0.34(17) . . . .
C39 C40 C41 N53 0.2(3) . . . .
C39 C40 C41 C42 -179.07(18) . . . .
C31B C50B C41 N54B 2.3(17) . . . .
C31B C50B C41 C42 -174.7(11) . . . .
N54B C41 C42 C43 -0.56(18) . . . .
N53 C41 C42 C43 -0.56(18) . . . .
C40 C41 C42 C43 178.88(16) . . . .
C50B C41 C42 C43 176.4(7) . . . .
N54B C41 C42 C42A -179.45(15) . . . .
N53 C41 C42 C42A -179.45(15) . . . .
C40 C41 C42 C42A 0.0(3) . . . .
C50B C41 C42 C42A -2.5(8) . . . .
C41 C42 C43 C44 1.17(18) . . . .
C42A C42 C43 C44 -179.98(16) . . . .
C41 C42 C43 C43A -177.08(16) . . . .
C42A C42 C43 C43A 1.8(3) . . . .
C43B C43A C43 C42 -98.2(2) . . . .
C43B C43A C43 C44 83.8(2) . . . .
C41 N54B C44 C45 -179.03(15) . . . .
C41 N54B C44 C43 1.08(17) . . . .
C41 N53 C44 C45 -179.03(15) . . . .
C41 N53 C44 C43 1.08(17) . . . .
C42 C43 C44 N54B -1.46(18) . . . .
C43A C43 C44 N54B 176.85(15) . . . .
C42 C43 C44 N53 -1.46(18) . . . .
C43A C43 C44 N53 176.85(15) . . . .
C42 C43 C44 C45 178.65(15) . . . .
C43A C43 C44 C45 -3.0(3) . . . .
N54B C44 C45 C46 -0.8(3) . . . .
N53 C44 C45 C46 -0.8(3) . . . .
C43 C44 C45 C46 179.08(15) . . . .
C49 N53B C46 C45 -179.51(14) . . . .
C49 N53B C46 C47 -0.04(17) . . . .
C49 N54 C46 C45 -179.51(14) . . . .
C49 N54 C46 C47 -0.04(17) . . . .
C44 C45 C46 N53B -1.6(3) . . . .
C44 C45 C46 N54 -1.6(3) . . . .
C44 C45 C46 C47 179.01(16) . . . .
N53B C46 C47 C48 0.04(17) . . . .
N54 C46 C47 C48 0.04(17) . . . .
C45 C46 C47 C48 179.49(15) . . . .
N53B C46 C47 C47A -179.54(14) . . . .
N54 C46 C47 C47A -179.54(14) . . . .
C45 C46 C47 C47A -0.1(3) . . . .
C47B C47A C47 C48 -101.9(2) . . . .
C47B C47A C47 C46 77.6(2) . . . .
C46 C47 C48 C49 -0.03(18) . . . .
C47A C47 C48 C49 179.53(15) . . . .
C46 C47 C48 C48A 178.42(15) . . . .
C47A C47 C48 C48A -2.0(3) . . . .
C46 N53B C49 C40B -179.6(9) . . . .
C46 N53B C49 C48 0.02(17) . . . .
C46 N54 C49 C48 0.02(17) . . . .
C46 N54 C49 C50 179.57(16) . . . .
C39B C40B C49 N53B -1.0(16) . . . .
C39B C40B C49 C48 179.3(8) . . . .
C47 C48 C49 N53B 0.00(18) . . . .
C48A C48 C49 N53B -178.50(15) . . . .
C47 C48 C49 N54 0.00(18) . . . .
C48A C48 C49 N54 -178.50(15) . . . .
C47 C48 C49 C40B 179.8(5) . . . .
C48A C48 C49 C40B 1.3(5) . . . .
C47 C48 C49 C50 -179.52(17) . . . .
C48A C48 C49 C50 2.0(3) . . . .
C31 C50 C49 N54 2.1(3) . . . .
C31 C50 C49 C48 -178.41(19) . . . .
