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#$Date: 2023-06-05 06:23:32 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284164 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/16/7131611.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_7131611
loop_
_publ_author_name
'Berthe, Mathilde'
'Kagawa, Yoshiyuki'
'Riquet, Axel'
'Hayashi, Takashi'
'Weiss, Jean'
'Wytko, Jennifer A.'
_publ_section_title
;
 Remote template effect in the synthesis of bipyridine-strapped
 porphyrins.
;
_journal_issue                   44
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6718
_journal_page_last               6721
_journal_paper_doi               10.1039/d3cc01697h
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C54 H34 N6, C6 H12'
_chemical_formula_sum            'C60 H46 N6'
_chemical_formula_weight         851.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-02-07 deposited with the CCDC.	2023-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.1730(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0156(3)
_cell_length_b                   15.3535(4)
_cell_length_c                   24.3972(6)
_cell_measurement_reflns_used    9758
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      66.57
_cell_measurement_theta_min      3.40
_cell_volume                     4493.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω shuterless scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            54518
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.619
_diffrn_reflns_theta_max         66.619
_diffrn_reflns_theta_min         3.403
_diffrn_source                   'Cu-ImuS DIAMOND microfocus tube'
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       plate
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         7944
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0776P)²+5.1268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1600
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7123
_reflns_number_total             7944
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc01697h2.cif
_cod_data_source_block           jwar210608
_cod_depositor_comments
'Adding full bibliography for 7131610--7131613.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7131611
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.934
_shelx_estimated_absorpt_t_max   0.955
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.26415(16) 0.58781(13) 0.57725(8) 0.0217(4) Uani 1 1 d . . . . .
C2 C 0.36927(17) 0.54986(13) 0.57312(8) 0.0223(4) Uani 1 1 d . . . . .
C3 C 0.39733(18) 0.45950(14) 0.57330(9) 0.0273(5) Uani 1 1 d . . . . .
H3 H 0.3464 0.4122 0.5741 0.033 Uiso 1 1 calc R U . . .
C4 C 0.51016(18) 0.45323(14) 0.57207(10) 0.0300(5) Uani 1 1 d . . . . .
H4 H 0.5515 0.4005 0.5714 0.036 Uiso 1 1 calc R U . . .
C5 C 0.55587(17) 0.53869(13) 0.57188(9) 0.0247(4) Uani 1 1 d . . . . .
C6 C 0.66787(17) 0.56027(14) 0.57521(9) 0.0258(5) Uani 1 1 d . . . . .
H6 H 0.7184 0.5128 0.5742 0.031 Uiso 1 1 calc R U . . .
C7 C 0.71613(17) 0.64254(14) 0.57978(9) 0.0237(4) Uani 1 1 d . . . . .
C8 C 0.83539(17) 0.65598(14) 0.58817(9) 0.0269(5) Uani 1 1 d . . . . .
H8 H 0.8914 0.6123 0.5899 0.032 Uiso 1 1 calc R U . . .
C9 C 0.85112(17) 0.74238(14) 0.59294(9) 0.0253(4) Uani 1 1 d . . . . .
H9 H 0.9203 0.7717 0.5991 0.030 Uiso 1 1 calc R U . . .
C10 C 0.74138(17) 0.78212(13) 0.58676(8) 0.0217(4) Uani 1 1 d . . . . .
C11 C 0.72292(17) 0.87253(13) 0.58662(8) 0.0221(4) Uani 1 1 d . . . . .
C12 C 0.61755(17) 0.91077(13) 0.57849(8) 0.0227(4) Uani 1 1 d . . . . .
C13 C 0.58971(18) 1.00113(14) 0.57730(9) 0.0274(5) Uani 1 1 d . . . . .
H13 H 0.6409 1.0483 0.5798 0.033 Uiso 1 1 calc R U . . .
C14 C 0.47648(19) 1.00761(14) 0.57197(10) 0.0297(5) Uani 1 1 d . . . . .
H14 H 0.4352 1.0604 0.5697 0.036 Uiso 1 1 calc R U . . .
C15 C 0.43041(17) 0.92230(13) 0.57044(9) 0.0246(4) Uani 1 1 d . . . . .
C16 C 0.31825(18) 0.90061(14) 0.56980(9) 0.0262(5) Uani 1 1 d . . . . .
H16 H 0.2676 0.9481 0.5674 0.031 Uiso 1 1 calc R U . . .
C17 C 0.27012(17) 0.81802(14) 0.57220(8) 0.0233(4) Uani 1 1 d . . . . .
C18 C 0.15116(17) 0.80446(14) 0.57482(9) 0.0266(5) Uani 1 1 d . . . . .
H18 H 0.0952 0.8482 0.5746 0.032 Uiso 1 1 calc R U . . .
C19 C 0.13559(17) 0.71776(14) 0.57768(9) 0.0259(5) Uani 1 1 d . . . . .
H19 H 0.0665 0.6883 0.5801 0.031 Uiso 1 1 calc R U . . .
C20 C 0.24522(16) 0.67818(14) 0.57634(8) 0.0217(4) Uani 1 1 d . . . . .
C21 C 0.16808(17) 0.52790(13) 0.58585(9) 0.0238(4) Uani 1 1 d . . . . .
C22 C 0.12684(18) 0.47464(14) 0.54310(9) 0.0285(5) Uani 1 1 d . . . . .
H22 H 0.1621 0.4750 0.5092 0.034 Uiso 1 1 calc R U . . .
C23 C 0.03535(19) 0.42110(15) 0.54908(10) 0.0323(5) Uani 1 1 d . . . . .
H23 H 0.0090 0.3847 0.5197 0.039 Uiso 1 1 calc R U . . .
C24 C -0.01749(19) 0.42094(15) 0.59818(10) 0.0333(5) Uani 1 1 d . . . . .
H24 H -0.0818 0.3861 0.6022 0.040 Uiso 1 1 calc R U . . .
C25 C 0.02417(18) 0.47198(15) 0.64137(10) 0.0302(5) Uani 1 1 d . . . . .
H25 H -0.0114 0.4706 0.6752 0.036 Uiso 1 1 calc R U . . .
C26 C 0.11725(17) 0.52556(13) 0.63653(9) 0.0248(4) Uani 1 1 d . . . . .
C27 C 0.16171(17) 0.57399(14) 0.68579(9) 0.0245(4) Uani 1 1 d . . . . .
C28 C 0.27501(18) 0.57044(15) 0.70223(9) 0.0299(5) Uani 1 1 d . . . . .
H28 H 0.3252 0.5410 0.6799 0.036 Uiso 1 1 calc R U . . .
C29 C 0.31520(18) 0.60919(16) 0.75058(9) 0.0303(5) Uani 1 1 d . . . . .
H29 H 0.3926 0.6066 0.7606 0.036 Uiso 1 1 calc R U . . .
C30 C 0.24371(18) 0.65201(14) 0.78474(9) 0.0262(5) Uani 1 1 d . . . . .
C31 C 0.13137(19) 0.65727(16) 0.76770(9) 0.0321(5) Uani 1 1 d . . . . .
H31 H 0.0813 0.6874 0.7898 0.038 Uiso 1 1 calc R U . . .
C32 C 0.09134(18) 0.61931(16) 0.71895(9) 0.0308(5) Uani 1 1 d . . . . .
H32 H 0.0145 0.6244 0.7081 0.037 Uiso 1 1 calc R U . . .
C33 C 0.28849(18) 0.68648(14) 0.83838(9) 0.0260(5) Uani 1 1 d . . . . .
C34 C 0.22043(19) 0.70192(15) 0.88216(9) 0.0292(5) Uani 1 1 d . . . . .
H34 H 0.1420 0.6944 0.8776 0.035 Uiso 1 1 calc R U . . .
C35 C 0.26916(19) 0.72828(14) 0.93205(9) 0.0296(5) Uani 1 1 d . . . . .
H35 H 0.2245 0.7392 0.9622 0.035 Uiso 1 1 calc R U . . .
C36 C 0.38384(19) 0.73860(14) 0.93764(9) 0.0276(5) Uani 1 1 d . . . . .
H36 H 0.4193 0.7551 0.9718 0.033 Uiso 1 1 calc R U . . .
C37 C 0.44573(18) 0.72412(13) 0.89186(8) 0.0242(4) Uani 1 1 d . . . . .
C38 C 0.56970(18) 0.73693(13) 0.89385(8) 0.0242(4) Uani 1 1 d . . . . .
C39 C 0.63558(19) 0.72270(14) 0.94194(9) 0.0284(5) Uani 1 1 d . . . . .
H39 H 0.6028 0.7068 0.9750 0.034 Uiso 1 1 calc R U . . .
C40 C 0.7497(2) 0.73234(15) 0.94026(9) 0.0315(5) Uani 1 1 d . . . . .
H40 H 0.7967 0.7220 0.9722 0.038 Uiso 1 1 calc R U . . .
C41 C 0.79467(19) 0.75719(15) 0.89180(9) 0.0301(5) Uani 1 1 d . . . . .
H41 H 0.8730 0.7632 0.8898 0.036 Uiso 1 1 calc R U . . .
C42 C 0.72308(18) 0.77341(14) 0.84569(9) 0.0255(4) Uani 1 1 d . . . . .
C43 C 0.76385(18) 0.80838(14) 0.79380(9) 0.0260(5) Uani 1 1 d . . . . .
C44 C 0.87472(19) 0.80113(16) 0.77992(9) 0.0313(5) Uani 1 1 d . . . . .
H44 H 0.9262 0.7696 0.8033 0.038 Uiso 1 1 calc R U . . .
C45 C 0.91073(18) 0.83923(15) 0.73251(9) 0.0302(5) Uani 1 1 d . . . . .
H45 H 0.9863 0.8327 0.7237 0.036 Uiso 1 1 calc R U . . .
C46 C 0.83814(18) 0.88679(14) 0.69772(9) 0.0255(4) Uani 1 1 d . . . . .
C47 C 0.72704(18) 0.89250(15) 0.71128(9) 0.0296(5) Uani 1 1 d . . . . .
H47 H 0.6755 0.9238 0.6878 0.036 Uiso 1 1 calc R U . . .
C48 C 0.69048(18) 0.85372(16) 0.75795(9) 0.0304(5) Uani 1 1 d . . . . .
H48 H 0.6141 0.8580 0.7658 0.036 Uiso 1 1 calc R U . . .
C49 C 0.87850(17) 0.93399(14) 0.64924(9) 0.0252(4) Uani 1 1 d . . . . .
C50 C 0.97470(19) 0.98507(15) 0.65598(10) 0.0315(5) Uani 1 1 d . . . . .
H50 H 1.0150 0.9859 0.6906 0.038 Uiso 1 1 calc R U . . .
C51 C 1.0125(2) 1.03441(15) 0.61333(10) 0.0348(5) Uani 1 1 d . . . . .
H51 H 1.0780 1.0686 0.6187 0.042 Uiso 1 1 calc R U . . .
C52 C 0.9542(2) 1.03369(15) 0.56275(10) 0.0340(5) Uani 1 1 d . . . . .
H52 H 0.9786 1.0685 0.5336 0.041 Uiso 1 1 calc R U . . .
C53 C 0.86005(19) 0.98196(14) 0.55488(9) 0.0295(5) Uani 1 1 d . . . . .
H53 H 0.8212 0.9810 0.5199 0.035 Uiso 1 1 calc R U . . .
C54 C 0.82132(17) 0.93137(13) 0.59723(9) 0.0239(4) Uani 1 1 d . . . . .
C55 C 0.6815(4) 0.5750(3) 0.73959(17) 0.0835(12) Uani 1 1 d D . . . .
H55A H 0.6202 0.5800 0.7109 0.100 Uiso 0.8 1 calc R U P A 1
H55B H 0.7134 0.6338 0.7460 0.100 Uiso 0.8 1 calc R U P A 1
H55C H 0.7377 0.5781 0.7115 0.100 Uiso 0.2 1 calc R U P B 2
H55D H 0.6492 0.6336 0.7446 0.100 Uiso 0.2 1 calc R U P B 2
C56 C 0.6336(4) 0.5406(3) 0.79404(18) 0.0645(11) Uani 0.8 1 d . . P C 1
H56A H 0.6933 0.5373 0.8236 0.077 Uiso 0.8 1 calc R U P C 1
H56B H 0.5743 0.5799 0.8061 0.077 Uiso 0.8 1 calc R U P C 1
C57 C 0.5883(3) 0.4539(3) 0.78155(17) 0.0646(11) Uani 0.8 1 d . . P C 1
H57A H 0.5266 0.4597 0.7532 0.078 Uiso 0.8 1 calc R U P C 1
H57B H 0.5566 0.4302 0.8150 0.078 Uiso 0.8 1 calc R U P C 1
C56B C 0.7313(14) 0.5391(11) 0.7932(6) 0.0645(11) Uani 0.2 1 d D . P C 2
H56C H 0.6741 0.5372 0.8209 0.077 Uiso 0.2 1 calc R U P C 2
H56D H 0.7934 0.5766 0.8074 0.077 Uiso 0.2 1 calc R U P C 2
C57B C 0.7745(13) 0.4457(11) 0.7821(7) 0.0646(11) Uani 0.2 1 d D . P C 2
H57C H 0.8094 0.4207 0.8164 0.078 Uiso 0.2 1 calc R U P C 2
H57D H 0.8315 0.4477 0.7544 0.078 Uiso 0.2 1 calc R U P C 2
C58 C 0.6746(5) 0.3875(3) 0.7609(2) 0.1034(17) Uani 1 1 d . . . . .
H58A H 0.7339 0.3776 0.7901 0.124 Uiso 0.8 1 calc R U P C 1
H58B H 0.6372 0.3312 0.7527 0.124 Uiso 0.8 1 calc R U P C 1
H58C H 0.7013 0.3267 0.7591 0.124 Uiso 0.2 1 calc R U P C 2
H58D H 0.6174 0.3893 0.7886 0.124 Uiso 0.2 1 calc R U P C 2
C59 C 0.7267(5) 0.4222(3) 0.70883(19) 0.0776(14) Uani 0.8 1 d . . P C 1
H59A H 0.7884 0.3835 0.6989 0.093 Uiso 0.8 1 calc R U P C 1
H59B H 0.6699 0.4228 0.6778 0.093 Uiso 0.8 1 calc R U P C 1
C60 C 0.7711(3) 0.5146(3) 0.71944(17) 0.0635(11) Uani 0.8 1 d . . P C 1
H60A H 0.8343 0.5124 0.7472 0.076 Uiso 0.8 1 calc R U P C 1
H60B H 0.7992 0.5384 0.6851 0.076 Uiso 0.8 1 calc R U P C 1
C59B C 0.618(2) 0.4109(11) 0.7051(8) 0.0776(14) Uani 0.2 1 d D . P C 2
H59C H 0.5516 0.3746 0.6955 0.093 Uiso 0.2 1 calc R U P C 2
H59D H 0.6698 0.4101 0.6750 0.093 Uiso 0.2 1 calc R U P C 2
C60B C 0.5873(10) 0.5054(9) 0.7233(7) 0.0635(11) Uani 0.2 1 d D . P C 2
H60C H 0.5403 0.4996 0.7552 0.076 Uiso 0.2 1 calc R U P C 2
H60D H 0.5395 0.5311 0.6931 0.076 Uiso 0.2 1 calc R U P C 2
N1 N 0.46750(14) 0.59520(12) 0.57137(7) 0.0218(4) Uani 1 1 d . . . . .
N2 N 0.66028(14) 0.72001(11) 0.57895(7) 0.0216(4) Uani 1 1 d . . . . .
N3 N 0.51875(14) 0.86549(12) 0.57334(7) 0.0221(4) Uani 1 1 d . . . . .
N4 N 0.32594(14) 0.74068(11) 0.57300(7) 0.0208(4) Uani 1 1 d . . . . .
N5 N 0.39928(15) 0.69840(11) 0.84334(7) 0.0246(4) Uani 1 1 d . . . . .
N6 N 0.61237(15) 0.76250(11) 0.84699(7) 0.0249(4) Uani 1 1 d . . . . .
H1N H 0.473(2) 0.6518(19) 0.5736(10) 0.033(7) Uiso 1 1 d . . . . .
H3N H 0.512(2) 0.806(2) 0.5779(11) 0.040(7) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 '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
C2 C1 C20 123.75(19) . . ?
C2 C1 C21 117.34(18) . . ?
C20 C1 C21 118.84(18) . . ?
N1 C2 C1 124.88(19) . . ?
N1 C2 C3 106.83(17) . . ?
C1 C2 C3 128.19(19) . . ?
C4 C3 C2 107.70(19) . . ?
C4 C3 H3 126.2 . . ?
C2 C3 H3 126.2 . . ?
C3 C4 C5 108.66(19) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 H4 125.7 . . ?
N1 C5 C6 126.81(19) . . ?
N1 C5 C4 106.55(18) . . ?
C6 C5 C4 126.51(19) . . ?
C5 C6 C7 128.43(19) . . ?
C5 C6 H6 115.8 . . ?
C7 C6 H6 115.8 . . ?
N2 C7 C6 125.96(19) . . ?
N2 C7 C8 111.03(18) . . ?
C6 C7 C8 122.97(19) . . ?
C9 C8 C7 106.59(19) . . ?
C9 C8 H8 126.7 . . ?
C7 C8 H8 126.7 . . ?
C8 C9 C10 106.44(18) . . ?
C8 C9 H9 126.8 . . ?
C10 C9 H9 126.8 . . ?
N2 C10 C11 125.20(18) . . ?
N2 C10 C9 110.90(18) . . ?
C11 C10 C9 123.86(19) . . ?
C12 C11 C10 123.78(19) . . ?
C12 C11 C54 118.05(18) . . ?
C10 C11 C54 118.15(18) . . ?
N3 C12 C11 124.77(19) . . ?
N3 C12 C13 106.82(18) . . ?
C11 C12 C13 128.31(19) . . ?
C14 C13 C12 107.73(19) . . ?
C14 C13 H13 126.1 . . ?
C12 C13 H13 126.1 . . ?
C13 C14 C15 108.68(19) . . ?
C13 C14 H14 125.7 . . ?
C15 C14 H14 125.7 . . ?
N3 C15 C16 126.59(19) . . ?
N3 C15 C14 106.57(18) . . ?
C16 C15 C14 126.72(19) . . ?
C15 C16 C17 128.45(19) . . ?
C15 C16 H16 115.8 . . ?
C17 C16 H16 115.8 . . ?
N4 C17 C16 125.95(19) . . ?
N4 C17 C18 111.09(18) . . ?
C16 C17 C18 122.96(19) . . ?
C19 C18 C17 106.53(18) . . ?
C19 C18 H18 126.7 . . ?
C17 C18 H18 126.7 . . ?
C18 C19 C20 106.48(19) . . ?
C18 C19 H19 126.8 . . ?
C20 C19 H19 126.8 . . ?
N4 C20 C1 125.29(18) . . ?
N4 C20 C19 110.74(18) . . ?
C1 C20 C19 123.96(19) . . ?
C22 C21 C26 119.2(2) . . ?
C22 C21 C1 119.96(19) . . ?
C26 C21 C1 120.83(18) . . ?
C23 C22 C21 121.3(2) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C24 C23 C22 119.7(2) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 119.5(2) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 121.7(2) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C21 118.4(2) . . ?
C25 C26 C27 118.6(2) . . ?
C21 C26 C27 122.85(19) . . ?
C32 C27 C28 117.8(2) . . ?
C32 C27 C26 121.21(19) . . ?
C28 C27 C26 120.84(19) . . ?
C29 C28 C27 121.1(2) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C30 121.0(2) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C31 C30 C29 117.9(2) . . ?
C31 C30 C33 122.7(2) . . ?
C29 C30 C33 119.33(19) . . ?
C32 C31 C30 121.1(2) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C27 121.1(2) . . ?
C31 C32 H32 119.4 . . ?
C27 C32 H32 119.4 . . ?
N5 C33 C34 121.7(2) . . ?
N5 C33 C30 115.92(18) . . ?
C34 C33 C30 122.3(2) . . ?
C35 C34 C33 119.0(2) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C34 C35 C36 119.4(2) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C35 C36 C37 118.3(2) . . ?
C35 C36 H36 120.8 . . ?
C37 C36 H36 120.8 . . ?
N5 C37 C36 122.7(2) . . ?
N5 C37 C38 115.55(18) . . ?
C36 C37 C38 121.74(19) . . ?
N6 C38 C39 122.6(2) . . ?
N6 C38 C37 115.95(18) . . ?
C39 C38 C37 121.49(19) . . ?
C40 C39 C38 118.4(2) . . ?
C40 C39 H39 120.8 . . ?
C38 C39 H39 120.8 . . ?
C41 C40 C39 119.4(2) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C40 C41 C42 119.0(2) . . ?
C40 C41 H41 120.5 . . ?
C42 C41 H41 120.5 . . ?
N6 C42 C41 121.6(2) . . ?
N6 C42 C43 116.09(19) . . ?
C41 C42 C43 122.2(2) . . ?
C48 C43 C44 117.8(2) . . ?
C48 C43 C42 119.29(19) . . ?
C44 C43 C42 122.9(2) . . ?
C45 C44 C43 121.0(2) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C44 C45 C46 121.1(2) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C45 C46 C47 117.7(2) . . ?
C45 C46 C49 121.27(19) . . ?
C47 C46 C49 121.0(2) . . ?
C48 C47 C46 121.4(2) . . ?
C48 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
C47 C48 C43 121.0(2) . . ?
C47 C48 H48 119.5 . . ?
C43 C48 H48 119.5 . . ?
C50 C49 C54 118.7(2) . . ?
C50 C49 C46 118.8(2) . . ?
C54 C49 C46 122.44(19) . . ?
C51 C50 C49 121.5(2) . . ?
C51 C50 H50 119.3 . . ?
C49 C50 H50 119.3 . . ?
C50 C51 C52 119.7(2) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 H51 120.2 . . ?
C51 C52 C53 119.8(2) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 H52 120.1 . . ?
C52 C53 C54 121.3(2) . . ?
C52 C53 H53 119.3 . . ?
C54 C53 H53 119.3 . . ?
C53 C54 C49 119.0(2) . . ?
C53 C54 C11 120.04(19) . . ?
C49 C54 C11 120.87(18) . . ?
C60 C55 C56 111.6(4) . . ?
C56B C55 C60B 102.3(9) . . ?
C60 C55 H55A 109.3 . . ?
C56 C55 H55A 109.3 . . ?
C60 C55 H55B 109.3 . . ?
C56 C55 H55B 109.3 . . ?
H55A C55 H55B 108.0 . . ?
C56B C55 H55C 111.3 . . ?
C60B C55 H55C 111.3 . . ?
C56B C55 H55D 111.3 . . ?
C60B C55 H55D 111.3 . . ?
H55C C55 H55D 109.2 . . ?
C57 C56 C55 106.2(3) . . ?
C57 C56 H56A 110.5 . . ?
C55 C56 H56A 110.5 . . ?
C57 C56 H56B 110.5 . . ?
C55 C56 H56B 110.5 . . ?
H56A C56 H56B 108.7 . . ?
C56 C57 C58 114.6(4) . . ?
C56 C57 H57A 108.6 . . ?
C58 C57 H57A 108.6 . . ?
C56 C57 H57B 108.6 . . ?
C58 C57 H57B 108.6 . . ?
H57A C57 H57B 107.6 . . ?
C55 C56B C57B 107.8(12) . . ?
C55 C56B H56C 110.1 . . ?
C57B C56B H56C 110.1 . . ?
C55 C56B H56D 110.1 . . ?
C57B C56B H56D 110.1 . . ?
H56C C56B H56D 108.5 . . ?
C56B C57B C58 109.0(12) . . ?
C56B C57B H57C 109.9 . . ?
C58 C57B H57C 109.9 . . ?
C56B C57B H57D 109.9 . . ?
C58 C57B H57D 109.9 . . ?
H57C C57B H57D 108.3 . . ?
C59 C58 C57 110.4(4) . . ?
C59B C58 C57B 117.1(11) . . ?
C59 C58 H58A 109.6 . . ?
C57 C58 H58A 109.6 . . ?
C59 C58 H58B 109.6 . . ?
C57 C58 H58B 109.6 . . ?
H58A C58 H58B 108.1 . . ?
C59B C58 H58C 108.0 . . ?
C57B C58 H58C 108.0 . . ?
C59B C58 H58D 108.0 . . ?
C57B C58 H58D 108.0 . . ?
H58C C58 H58D 107.3 . . ?
C60 C59 C58 109.5(4) . . ?
C60 C59 H59A 109.8 . . ?
C58 C59 H59A 109.8 . . ?
C60 C59 H59B 109.8 . . ?
C58 C59 H59B 109.8 . . ?
H59A C59 H59B 108.2 . . ?
C55 C60 C59 111.9(4) . . ?
C55 C60 H60A 109.2 . . ?
C59 C60 H60A 109.2 . . ?
C55 C60 H60B 109.2 . . ?
C59 C60 H60B 109.2 . . ?
H60A C60 H60B 107.9 . . ?
C58 C59B C60B 93.7(12) . . ?
C58 C59B H59C 113.0 . . ?
C60B C59B H59C 113.0 . . ?
C58 C59B H59D 113.0 . . ?
C60B C59B H59D 113.0 . . ?
H59C C59B H59D 110.4 . . ?
C59B C60B C55 121.2(13) . . ?
C59B C60B H60C 107.0 . . ?
C55 C60B H60C 107.0 . . ?
C59B C60B H60D 107.0 . . ?
C55 C60B H60D 107.0 . . ?
H60C C60B H60D 106.8 . . ?
C5 N1 C2 110.22(18) . . ?
C5 N1 H1N 124.8(17) . . ?
C2 N1 H1N 124.6(17) . . ?
C7 N2 C10 105.03(17) . . ?
C15 N3 C12 110.16(18) . . ?
C15 N3 H3N 124.1(17) . . ?
C12 N3 H3N 124.7(17) . . ?
C17 N4 C20 105.17(16) . . ?
C37 N5 C33 118.83(18) . . ?
C38 N6 C42 118.94(18) . . ?
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 C2 1.400(3) . ?
C1 C20 1.406(3) . ?
C1 C21 1.500(3) . ?
C2 N1 1.373(3) . ?
C2 C3 1.428(3) . ?
C3 C4 1.361(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.422(3) . ?
C4 H4 0.9500 . ?
C5 N1 1.371(3) . ?
C5 C6 1.384(3) . ?
C6 C7 1.392(3) . ?
C6 H6 0.9500 . ?
C7 N2 1.365(3) . ?
C7 C8 1.451(3) . ?
C8 C9 1.344(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.453(3) . ?
C9 H9 0.9500 . ?
C10 N2 1.369(3) . ?
C10 C11 1.406(3) . ?
C11 C12 1.400(3) . ?
C11 C54 1.499(3) . ?
C12 N3 1.375(3) . ?
C12 C13 1.427(3) . ?
C13 C14 1.363(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.422(3) . ?
C14 H14 0.9500 . ?
C15 N3 1.373(3) . ?
C15 C16 1.387(3) . ?
C16 C17 1.396(3) . ?
C16 H16 0.9500 . ?
C17 N4 1.363(3) . ?
C17 C18 1.449(3) . ?
C18 C19 1.347(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.453(3) . ?
C19 H19 0.9500 . ?
C20 N4 1.370(3) . ?
C21 C22 1.394(3) . ?
C21 C26 1.410(3) . ?
C22 C23 1.387(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.399(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.487(3) . ?
C27 C32 1.389(3) . ?
C27 C28 1.399(3) . ?
C28 C29 1.384(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.394(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.393(3) . ?
C30 C33 1.485(3) . ?
C31 C32 1.386(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 N5 1.343(3) . ?
C33 C34 1.401(3) . ?
C34 C35 1.382(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.394(3) . ?
C36 H36 0.9500 . ?
C37 N5 1.340(3) . ?
C37 C38 1.501(3) . ?
C38 N6 1.337(3) . ?
C38 C39 1.396(3) . ?
C39 C40 1.382(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.381(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.400(3) . ?
C41 H41 0.9500 . ?
C42 N6 1.343(3) . ?
C42 C43 1.483(3) . ?
C43 C48 1.393(3) . ?
C43 C44 1.397(3) . ?
C44 C45 1.387(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.390(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.396(3) . ?
C46 C49 1.491(3) . ?
C47 C48 1.378(3) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.399(3) . ?
C49 C54 1.410(3) . ?
C50 C51 1.384(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.385(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.387(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.393(3) . ?
C53 H53 0.9500 . ?
C55 C56B 1.513(13) . ?
C55 C60 1.523(6) . ?
C55 C56 1.568(6) . ?
C55 C60B 1.591(9) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 H55C 0.9900 . ?
C55 H55D 0.9900 . ?
C56 C57 1.464(6) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.556(6) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C56B C57B 1.554(16) . ?
C56B H56C 0.9900 . ?
C56B H56D 0.9900 . ?
C57B C58 1.562(16) . ?
C57B H57C 0.9900 . ?
C57B H57D 0.9900 . ?
C58 C59B 1.53(2) . ?
C58 C59 1.543(6) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 H58C 0.9900 . ?
C58 H58D 0.9900 . ?
C59 C60 1.534(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C59B C60B 1.567(16) . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
N1 H1N 0.87(3) . ?
N3 H3N 0.93(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
N1 H1N N2 0.87(3) 2.48(3) 3.004(2) 119(2) .
N1 H1N N4 0.87(3) 2.23(3) 2.809(2) 123(2) .
N3 H3N N2 0.93(3) 2.22(3) 2.806(2) 121(2) .
N3 H3N N4 0.93(3) 2.45(3) 3.006(2) 119(2) .
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
C20 C1 C2 N1 4.5(3) . . . . ?
C21 C1 C2 N1 -172.40(19) . . . . ?
C20 C1 C2 C3 -179.6(2) . . . . ?
C21 C1 C2 C3 3.4(3) . . . . ?
N1 C2 C3 C4 0.4(2) . . . . ?
C1 C2 C3 C4 -176.0(2) . . . . ?
C2 C3 C4 C5 0.8(3) . . . . ?
C3 C4 C5 N1 -1.8(3) . . . . ?
C3 C4 C5 C6 174.4(2) . . . . ?
N1 C5 C6 C7 1.3(4) . . . . ?
C4 C5 C6 C7 -174.1(2) . . . . ?
C5 C6 C7 N2 -3.7(4) . . . . ?
C5 C6 C7 C8 174.0(2) . . . . ?
N2 C7 C8 C9 0.6(3) . . . . ?
C6 C7 C8 C9 -177.4(2) . . . . ?
C7 C8 C9 C10 -0.7(2) . . . . ?
C8 C9 C10 N2 0.7(2) . . . . ?
C8 C9 C10 C11 -176.9(2) . . . . ?
N2 C10 C11 C12 0.2(3) . . . . ?
C9 C10 C11 C12 177.37(19) . . . . ?
N2 C10 C11 C54 178.53(18) . . . . ?
C9 C10 C11 C54 -4.3(3) . . . . ?
C10 C11 C12 N3 4.6(3) . . . . ?
C54 C11 C12 N3 -173.78(18) . . . . ?
C10 C11 C12 C13 -179.7(2) . . . . ?
C54 C11 C12 C13 2.0(3) . . . . ?
N3 C12 C13 C14 0.5(2) . . . . ?
C11 C12 C13 C14 -175.9(2) . . . . ?
C12 C13 C14 C15 0.8(3) . . . . ?
C13 C14 C15 N3 -1.7(3) . . . . ?
C13 C14 C15 C16 174.4(2) . . . . ?
N3 C15 C16 C17 0.4(4) . . . . ?
C14 C15 C16 C17 -175.0(2) . . . . ?
C15 C16 C17 N4 -3.5(4) . . . . ?
C15 C16 C17 C18 175.8(2) . . . . ?
N4 C17 C18 C19 0.5(2) . . . . ?
C16 C17 C18 C19 -178.9(2) . . . . ?
C17 C18 C19 C20 -0.5(2) . . . . ?
C2 C1 C20 N4 -2.0(3) . . . . ?
C21 C1 C20 N4 174.86(18) . . . . ?
C2 C1 C20 C19 176.60(19) . . . . ?
C21 C1 C20 C19 -6.5(3) . . . . ?
C18 C19 C20 N4 0.3(2) . . . . ?
C18 C19 C20 C1 -178.5(2) . . . . ?
C2 C1 C21 C22 -71.6(3) . . . . ?
C20 C1 C21 C22 111.3(2) . . . . ?
C2 C1 C21 C26 109.4(2) . . . . ?
C20 C1 C21 C26 -67.7(3) . . . . ?
C26 C21 C22 C23 1.6(3) . . . . ?
C1 C21 C22 C23 -177.4(2) . . . . ?
C21 C22 C23 C24 0.8(3) . . . . ?
C22 C23 C24 C25 -2.3(3) . . . . ?
C23 C24 C25 C26 1.4(3) . . . . ?
C24 C25 C26 C21 0.9(3) . . . . ?
C24 C25 C26 C27 -176.0(2) . . . . ?
C22 C21 C26 C25 -2.4(3) . . . . ?
C1 C21 C26 C25 176.58(19) . . . . ?
C22 C21 C26 C27 174.39(19) . . . . ?
C1 C21 C26 C27 -6.6(3) . . . . ?
C25 C26 C27 C32 -46.3(3) . . . . ?
C21 C26 C27 C32 136.9(2) . . . . ?
C25 C26 C27 C28 129.3(2) . . . . ?
C21 C26 C27 C28 -47.5(3) . . . . ?
C32 C27 C28 C29 1.4(3) . . . . ?
C26 C27 C28 C29 -174.4(2) . . . . ?
C27 C28 C29 C30 0.8(4) . . . . ?
C28 C29 C30 C31 -2.3(3) . . . . ?
C28 C29 C30 C33 175.1(2) . . . . ?
C29 C30 C31 C32 1.5(3) . . . . ?
C33 C30 C31 C32 -175.7(2) . . . . ?
C30 C31 C32 C27 0.7(4) . . . . ?
C28 C27 C32 C31 -2.1(3) . . . . ?
C26 C27 C32 C31 173.6(2) . . . . ?
C31 C30 C33 N5 -162.7(2) . . . . ?
C29 C30 C33 N5 20.0(3) . . . . ?
C31 C30 C33 C34 20.1(3) . . . . ?
C29 C30 C33 C34 -157.1(2) . . . . ?
N5 C33 C34 C35 -1.4(3) . . . . ?
C30 C33 C34 C35 175.5(2) . . . . ?
C33 C34 C35 C36 -0.2(3) . . . . ?
C34 C35 C36 C37 1.7(3) . . . . ?
C35 C36 C37 N5 -1.9(3) . . . . ?
C35 C36 C37 C38 177.80(19) . . . . ?
N5 C37 C38 N6 30.8(3) . . . . ?
C36 C37 C38 N6 -148.9(2) . . . . ?
N5 C37 C38 C39 -149.1(2) . . . . ?
C36 C37 C38 C39 31.2(3) . . . . ?
N6 C38 C39 C40 -2.5(3) . . . . ?
C37 C38 C39 C40 177.43(19) . . . . ?
C38 C39 C40 C41 1.2(3) . . . . ?
C39 C40 C41 C42 1.0(3) . . . . ?
C40 C41 C42 N6 -2.3(3) . . . . ?
C40 C41 C42 C43 174.0(2) . . . . ?
N6 C42 C43 C48 21.0(3) . . . . ?
C41 C42 C43 C48 -155.5(2) . . . . ?
N6 C42 C43 C44 -161.7(2) . . . . ?
C41 C42 C43 C44 21.7(3) . . . . ?
C48 C43 C44 C45 1.2(3) . . . . ?
C42 C43 C44 C45 -176.2(2) . . . . ?
C43 C44 C45 C46 0.9(4) . . . . ?
C44 C45 C46 C47 -2.0(3) . . . . ?
C44 C45 C46 C49 174.9(2) . . . . ?
C45 C46 C47 C48 1.1(3) . . . . ?
C49 C46 C47 C48 -175.8(2) . . . . ?
C46 C47 C48 C43 1.0(4) . . . . ?
C44 C43 C48 C47 -2.1(3) . . . . ?
C42 C43 C48 C47 175.3(2) . . . . ?
C45 C46 C49 C50 -46.6(3) . . . . ?
C47 C46 C49 C50 130.1(2) . . . . ?
C45 C46 C49 C54 135.5(2) . . . . ?
C47 C46 C49 C54 -47.8(3) . . . . ?
C54 C49 C50 C51 1.8(3) . . . . ?
C46 C49 C50 C51 -176.1(2) . . . . ?
C49 C50 C51 C52 0.1(4) . . . . ?
C50 C51 C52 C53 -1.5(3) . . . . ?
C51 C52 C53 C54 1.1(3) . . . . ?
C52 C53 C54 C49 0.8(3) . . . . ?
C52 C53 C54 C11 -176.7(2) . . . . ?
C50 C49 C54 C53 -2.2(3) . . . . ?
C46 C49 C54 C53 175.63(19) . . . . ?
C50 C49 C54 C11 175.32(19) . . . . ?
C46 C49 C54 C11 -6.8(3) . . . . ?
C12 C11 C54 C53 -71.9(3) . . . . ?
C10 C11 C54 C53 109.7(2) . . . . ?
C12 C11 C54 C49 110.6(2) . . . . ?
C10 C11 C54 C49 -67.9(3) . . . . ?
C60 C55 C56 C57 -58.8(5) . . . . ?
C55 C56 C57 C58 58.9(5) . . . . ?
C60B C55 C56B C57B 58.4(14) . . . . ?
C55 C56B C57B C58 -60.9(15) . . . . ?
C56 C57 C58 C59 -58.1(6) . . . . ?
C56B C57B C58 C59B 65.6(14) . . . . ?
C57 C58 C59 C60 51.9(6) . . . . ?
C56 C55 C60 C59 58.9(5) . . . . ?
C58 C59 C60 C55 -54.6(6) . . . . ?
C57B C58 C59B C60B -58.5(14) . . . . ?
C58 C59B C60B C55 64.1(15) . . . . ?
C56B C55 C60B C59B -69.7(15) . . . . ?
C6 C5 N1 C2 -174.1(2) . . . . ?
C4 C5 N1 C2 2.1(2) . . . . ?
C1 C2 N1 C5 175.01(19) . . . . ?
C3 C2 N1 C5 -1.6(2) . . . . ?
C6 C7 N2 C10 177.8(2) . . . . ?
C8 C7 N2 C10 -0.2(2) . . . . ?
C11 C10 N2 C7 177.19(19) . . . . ?
C9 C10 N2 C7 -0.3(2) . . . . ?
C16 C15 N3 C12 -174.1(2) . . . . ?
C14 C15 N3 C12 2.1(2) . . . . ?
C11 C12 N3 C15 174.96(19) . . . . ?
C13 C12 N3 C15 -1.6(2) . . . . ?
C16 C17 N4 C20 179.1(2) . . . . ?
C18 C17 N4 C20 -0.3(2) . . . . ?
C1 C20 N4 C17 178.78(19) . . . . ?
C19 C20 N4 C17 0.0(2) . . . . ?
C36 C37 N5 C33 0.4(3) . . . . ?
C38 C37 N5 C33 -179.34(18) . . . . ?
C34 C33 N5 C37 1.3(3) . . . . ?
C30 C33 N5 C37 -175.83(18) . . . . ?
C39 C38 N6 C42 1.3(3) . . . . ?
C37 C38 N6 C42 -178.64(18) . . . . ?
C41 C42 N6 C38 1.2(3) . . . . ?
C43 C42 N6 C38 -175.41(18) . . . . ?
