#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:13:03 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179619 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/83/4508329.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_4508329
loop_
_publ_author_name
'Zha, Quanzheng'
'Ding, Caixia'
'Rui, Xing'
'Xie, Yongshu'
_publ_section_title
;
 A Novel Porphyrin-Based Ligand Containing Four 4,4′-Dipyridylamine
 Moieties: Syntheses, Structures, and Luminescent Properties of Mn(II),
 Cu(II), Zn(II), and Cd(II) Coordination Polymers
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4583
_journal_paper_doi               10.1021/cg4011289
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C86 H72 Cl2 N16 O4'
_chemical_formula_weight         1464.50
_chemical_name_systematic
; 
 ? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.191(2)
_cell_angle_beta                 98.1700(10)
_cell_angle_gamma                99.7930(10)
_cell_formula_units_Z            1
_cell_length_a                   8.9460(7)
_cell_length_b                   14.9280(13)
_cell_length_c                   15.2330(15)
_cell_measurement_reflns_used    1144
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.327
_cell_measurement_theta_min      2.817
_cell_volume                     1886.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_sigmaI/netI    0.1473
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9445
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  0.9866
_exptl_absorpt_correction_T_min  0.9535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            prism
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       red
_exptl_crystal_F_000             766
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.849
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         6418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.849
_refine_ls_R_factor_all          0.1961
_refine_ls_R_factor_gt           0.0835
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1150P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1933
_refine_ls_wR_factor_ref         0.2460
_reflns_number_gt                2273
_reflns_number_total             6418
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4011289_si_002.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4508329
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cl1 Cl 0.7297(2) 0.05989(16) 0.10618(13) 0.1133(7) Uani 1 1 d .
N1 N 0.4766(4) 0.6034(3) 0.6208(3) 0.0474(11) Uani 1 1 d .
H1 H 0.4853 0.5616 0.5710 0.057 Uiso 1 1 calc R
N2 N 0.3116(4) 0.5231(3) 0.4289(3) 0.0422(10) Uani 1 1 d .
N3 N 1.0884(5) 0.7282(3) 1.0890(3) 0.0669(13) Uani 1 1 d .
N4 N 0.9293(7) 0.8923(4) 1.3147(4) 0.0910(17) Uani 1 1 d .
N5 N 1.5095(7) 0.6388(5) 1.1127(5) 0.0983(18) Uani 1 1 d .
N6 N -0.2107(5) 0.8700(3) 0.6272(3) 0.0585(12) Uani 1 1 d .
N7 N -0.2717(7) 0.9854(4) 0.8946(4) 0.0885(16) Uani 1 1 d .
H7 H -0.2835 1.0098 0.9508 0.106 Uiso 1 1 calc R
N8 N -0.4983(7) 0.8909(5) 0.3929(4) 0.0779(15) Uani 1 1 d .
O1 O 0.7611(11) 0.5661(7) 0.1918(8) 0.219(4) Uani 1 1 d .
H1C H 0.7013 0.5854 0.1592 0.263 Uiso 1 1 calc R
O2 O 0.5142(10) 0.8376(5) 0.9961(6) 0.194(3) Uani 1 1 d .
H2C H 0.5799 0.8885 1.0286 0.233 Uiso 1 1 d R
H2D H 0.4421 0.8534 0.9650 0.233 Uiso 1 1 d R
C1 C 0.7022(5) 0.5913(3) 0.7260(3) 0.0485(13) Uani 1 1 d .
C2 C 0.5759(5) 0.6296(3) 0.7048(3) 0.0478(13) Uani 1 1 d .
C3 C 0.5194(6) 0.7016(4) 0.7682(4) 0.0604(15) Uani 1 1 d .
H3 H 0.5648 0.7333 0.8305 0.072 Uiso 1 1 calc R
C4 C 0.3898(6) 0.7148(4) 0.7215(4) 0.0562(14) Uani 1 1 d .
H4 H 0.3294 0.7566 0.7463 0.067 Uiso 1 1 calc R
C5 C 0.3609(5) 0.6531(3) 0.6268(3) 0.0462(13) Uani 1 1 d .
C6 C 0.2434(5) 0.6467(3) 0.5532(3) 0.0431(12) Uani 1 1 d .
C7 C 0.2253(5) 0.5886(3) 0.4616(3) 0.0439(12) Uani 1 1 d .
C8 C 0.1119(6) 0.5904(3) 0.3837(4) 0.0530(14) Uani 1 1 d .
H8 H 0.0409 0.6295 0.3865 0.064 Uiso 1 1 calc R
C9 C 0.1289(6) 0.5264(4) 0.3084(4) 0.0541(14) Uani 1 1 d .
H9 H 0.0724 0.5125 0.2482 0.065 Uiso 1 1 calc R
C10 C 0.2502(5) 0.4818(3) 0.3359(3) 0.0470(13) Uani 1 1 d .
C11 C 0.7996(6) 0.6327(4) 0.8232(4) 0.0530(14) Uani 1 1 d .
C12 C 0.7434(6) 0.6186(4) 0.8988(4) 0.0669(16) Uani 1 1 d .
H12 H 0.6411 0.5870 0.8906 0.080 Uiso 1 1 calc R
C13 C 0.8357(7) 0.6503(4) 0.9859(4) 0.0693(17) Uani 1 1 d .
H13 H 0.7962 0.6398 1.0364 0.083 Uiso 1 1 calc R
C14 C 0.9874(7) 0.6980(4) 0.9988(4) 0.0605(15) Uani 1 1 d .
C15 C 1.0439(6) 0.7169(4) 0.9250(4) 0.0599(15) Uani 1 1 d .
H15 H 1.1439 0.7527 0.9342 0.072 Uiso 1 1 calc R
C16 C 0.9495(6) 0.6820(4) 0.8362(4) 0.0560(14) Uani 1 1 d .
H16 H 0.9884 0.6921 0.7855 0.067 Uiso 1 1 calc R
C17 C 0.8955(8) 0.8994(5) 1.2302(5) 0.086(2) Uani 1 1 d .
H17 H 0.8350 0.9422 1.2214 0.103 Uiso 1 1 calc R
C18 C 0.9445(7) 0.8470(4) 1.1537(4) 0.0744(17) Uani 1 1 d .
H18 H 0.9166 0.8545 1.0954 0.089 Uiso 1 1 calc R
C19 C 1.0357(6) 0.7834(4) 1.1653(4) 0.0651(16) Uani 1 1 d .
C20 C 1.0670(7) 0.7737(4) 1.2542(4) 0.0788(19) Uani 1 1 d .
H20 H 1.1241 0.7301 1.2658 0.095 Uiso 1 1 calc R
C21 C 1.0117(8) 0.8295(5) 1.3233(5) 0.089(2) Uani 1 1 d .
H21 H 1.0345 0.8224 1.3821 0.107 Uiso 1 1 calc R
C22 C 1.4881(8) 0.7152(6) 1.1727(5) 0.101(2) Uani 1 1 d .
H22 H 1.5712 0.7506 1.2209 0.121 Uiso 1 1 calc R
C23 C 1.3512(8) 0.7477(5) 1.1703(5) 0.085(2) Uani 1 1 d .
H23 H 1.3436 0.8019 1.2162 0.102 Uiso 1 1 calc R
C24 C 1.2279(7) 0.6983(4) 1.0990(4) 0.0652(16) Uani 1 1 d .
C25 C 1.2480(7) 0.6185(4) 1.0345(4) 0.0785(19) Uani 1 1 d .
H25 H 1.1676 0.5823 0.9850 0.094 Uiso 1 1 calc R
C26 C 1.3899(9) 0.5926(5) 1.0441(5) 0.097(2) Uani 1 1 d .
H26 H 1.4015 0.5390 0.9990 0.117 Uiso 1 1 calc R
C27 C 0.1271(5) 0.7068(3) 0.5737(3) 0.0438(12) Uani 1 1 d .
C28 C 0.1654(6) 0.8049(4) 0.6016(4) 0.0594(15) Uani 1 1 d .
H28 H 0.2681 0.8359 0.6095 0.071 Uiso 1 1 calc R
C29 C 0.0550(6) 0.8586(4) 0.6181(4) 0.0640(16) Uani 1 1 d .
H29 H 0.0833 0.9249 0.6354 0.077 Uiso 1 1 calc R
C30 C -0.0961(6) 0.8141(4) 0.6091(4) 0.0525(14) Uani 1 1 d .
C31 C -0.1365(6) 0.7165(4) 0.5807(4) 0.0602(15) Uani 1 1 d .
H31 H -0.2395 0.6858 0.5723 0.072 Uiso 1 1 calc R
C32 C -0.0262(6) 0.6633(4) 0.5644(4) 0.0544(14) Uani 1 1 d .
H32 H -0.0552 0.5970 0.5469 0.065 Uiso 1 1 calc R
C33 C -0.5428(8) 0.8319(6) 0.4370(6) 0.099(2) Uani 1 1 d .
H33 H -0.6414 0.7927 0.4147 0.119 Uiso 1 1 calc R
C34 C -0.4533(8) 0.8227(5) 0.5159(5) 0.084(2) Uani 1 1 d .
H34 H -0.4925 0.7800 0.5456 0.101 Uiso 1 1 calc R
C35 C -0.3086(6) 0.8777(4) 0.5477(4) 0.0556(14) Uani 1 1 d .
C36 C -0.2600(7) 0.9389(5) 0.5017(5) 0.0771(18) Uani 1 1 d .
H36 H -0.1611 0.9780 0.5213 0.093 Uiso 1 1 calc R
C37 C -0.3587(9) 0.9425(5) 0.4254(5) 0.0822(19) Uani 1 1 d .
H37 H -0.3226 0.9852 0.3948 0.099 Uiso 1 1 calc R
C38 C -0.3581(8) 1.0009(5) 0.8242(5) 0.085(2) Uani 1 1 d .
H38 H -0.4335 1.0360 0.8361 0.103 Uiso 1 1 calc R
C39 C -0.3385(7) 0.9668(4) 0.7356(4) 0.0718(17) Uani 1 1 d .
H39 H -0.3973 0.9811 0.6879 0.086 Uiso 1 1 calc R
C40 C -0.2298(6) 0.9097(4) 0.7144(4) 0.0564(14) Uani 1 1 d .
C41 C -0.1404(6) 0.8957(4) 0.7923(4) 0.0653(16) Uani 1 1 d .
H41 H -0.0633 0.8614 0.7837 0.078 Uiso 1 1 calc R
C42 C -0.1667(8) 0.9320(5) 0.8788(5) 0.0806(19) Uani 1 1 d .
H42 H -0.1105 0.9196 0.9286 0.097 Uiso 1 1 calc R
C43 C 0.7065(16) 0.5653(11) 0.2747(12) 0.222(7) Uani 1 1 d .
H43A H 0.7439 0.5182 0.2983 0.333 Uiso 1 1 calc R
H43B H 0.5953 0.5499 0.2613 0.333 Uiso 1 1 calc R
H43C H 0.7432 0.6272 0.3206 0.333 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C2 N1 C5 110.4(4) . .
C2 N1 H1 124.8 . .
C5 N1 H1 124.8 . .
C10 N2 C7 106.0(4) . .
C24 N3 C19 122.9(4) . .
C24 N3 C14 119.7(4) . .
C19 N3 C14 117.3(4) . .
C21 N4 C17 115.8(6) . .
C22 N5 C26 115.1(6) . .
C40 N6 C35 121.4(4) . .
C40 N6 C30 121.5(4) . .
C35 N6 C30 117.0(4) . .
C38 N7 C42 120.4(6) . .
C38 N7 H7 119.8 . .
C42 N7 H7 119.8 . .
C33 N8 C37 115.4(6) . .
C43 O1 H1C 109.5 . .
H2C O2 H2D 108.0 . .
C2 C1 C10 125.6(4) . 2_666
C2 C1 C11 117.9(4) . .
C10 C1 C11 116.5(4) 2_666 .
N1 C2 C1 126.6(4) . .
N1 C2 C3 106.5(4) . .
C1 C2 C3 126.9(4) . .
C4 C3 C2 108.3(4) . .
C4 C3 H3 125.9 . .
C2 C3 H3 125.9 . .
C3 C4 C5 108.1(4) . .
C3 C4 H4 125.9 . .
C5 C4 H4 125.9 . .
N1 C5 C6 125.6(4) . .
N1 C5 C4 106.6(4) . .
C6 C5 C4 127.7(4) . .
C7 C6 C5 125.1(4) . .
C7 C6 C27 117.1(4) . .
C5 C6 C27 117.8(4) . .
N2 C7 C6 126.7(4) . .
N2 C7 C8 109.0(4) . .
C6 C7 C8 124.3(4) . .
C9 C8 C7 107.2(4) . .
C9 C8 H8 126.4 . .
C7 C8 H8 126.4 . .
C8 C9 C10 107.9(4) . .
C8 C9 H9 126.1 . .
C10 C9 H9 126.1 . .
N2 C10 C1 126.4(4) . 2_666
N2 C10 C9 109.9(4) . .
C1 C10 C9 123.7(4) 2_666 .
C16 C11 C12 119.2(5) . .
C16 C11 C1 119.6(5) . .
C12 C11 C1 121.2(5) . .
C13 C12 C11 121.1(5) . .
C13 C12 H12 119.5 . .
C11 C12 H12 119.5 . .
C12 C13 C14 119.8(6) . .
C12 C13 H13 120.1 . .
C14 C13 H13 120.1 . .
C15 C14 C13 120.1(5) . .
C15 C14 N3 119.2(5) . .
C13 C14 N3 120.7(6) . .
C14 C15 C16 119.2(5) . .
C14 C15 H15 120.4 . .
C16 C15 H15 120.4 . .
C11 C16 C15 120.5(5) . .
C11 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
N4 C17 C18 124.1(6) . .
N4 C17 H17 118.0 . .
C18 C17 H17 118.0 . .
C17 C18 C19 119.0(6) . .
C17 C18 H18 120.5 . .
C19 C18 H18 120.5 . .
C18 C19 C20 116.8(6) . .
C18 C19 N3 121.0(5) . .
C20 C19 N3 122.1(5) . .
C21 C20 C19 118.2(6) . .
C21 C20 H20 120.9 . .
C19 C20 H20 120.9 . .
N4 C21 C20 126.1(7) . .
N4 C21 H21 117.0 . .
C20 C21 H21 117.0 . .
N5 C22 C23 125.3(6) . .
N5 C22 H22 117.3 . .
C23 C22 H22 117.3 . .
C24 C23 C22 118.7(6) . .
C24 C23 H23 120.6 . .
C22 C23 H23 120.6 . .
C23 C24 C25 117.1(5) . .
C23 C24 N3 122.5(5) . .
C25 C24 N3 120.4(5) . .
C24 C25 C26 119.2(6) . .
C24 C25 H25 120.4 . .
C26 C25 H25 120.4 . .
N5 C26 C25 124.5(6) . .
N5 C26 H26 117.7 . .
C25 C26 H26 117.7 . .
C28 C27 C32 117.5(4) . .
C28 C27 C6 122.7(4) . .
C32 C27 C6 119.8(4) . .
C27 C28 C29 121.5(5) . .
C27 C28 H28 119.2 . .
C29 C28 H28 119.2 . .
C30 C29 C28 120.0(5) . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C31 C30 C29 119.2(4) . .
C31 C30 N6 120.7(5) . .
C29 C30 N6 120.1(5) . .
C30 C31 C32 120.5(5) . .
C30 C31 H31 119.7 . .
C32 C31 H31 119.7 . .
C31 C32 C27 121.2(5) . .
C31 C32 H32 119.4 . .
C27 C32 H32 119.4 . .
N8 C33 C34 124.7(7) . .
N8 C33 H33 117.6 . .
C34 C33 H33 117.6 . .
C35 C34 C33 118.2(7) . .
C35 C34 H34 120.9 . .
C33 C34 H34 120.9 . .
C34 C35 C36 117.7(5) . .
C34 C35 N6 120.6(6) . .
C36 C35 N6 121.7(5) . .
C35 C36 C37 119.1(6) . .
C35 C36 H36 120.5 . .
C37 C36 H36 120.5 . .
N8 C37 C36 124.9(7) . .
N8 C37 H37 117.5 . .
C36 C37 H37 117.5 . .
N7 C38 C39 121.4(6) . .
N7 C38 H38 119.3 . .
C39 C38 H38 119.3 . .
C38 C39 C40 120.8(6) . .
C38 C39 H39 119.6 . .
C40 C39 H39 119.6 . .
N6 C40 C39 123.4(5) . .
N6 C40 C41 121.2(4) . .
C39 C40 C41 115.4(5) . .
C42 C41 C40 120.4(5) . .
C42 C41 H41 119.8 . .
C40 C41 H41 119.8 . .
N7 C42 C41 121.6(6) . .
N7 C42 H42 119.2 . .
C41 C42 H42 119.2 . .
O1 C43 H43A 109.5 . .
O1 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
O1 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C2 1.364(6) .
N1 C5 1.371(5) .
N1 H1 0.8600 .
N2 C10 1.367(6) .
N2 C7 1.376(5) .
N3 C24 1.398(6) .
N3 C19 1.415(7) .
N3 C14 1.440(7) .
N4 C21 1.310(8) .
N4 C17 1.317(8) .
N5 C22 1.310(8) .
N5 C26 1.320(8) .
N6 C40 1.344(6) .
N6 C35 1.434(7) .
N6 C30 1.437(6) .
N7 C38 1.329(8) .
N7 C42 1.337(7) .
N7 H7 0.8600 .
N8 C33 1.294(8) .
N8 C37 1.296(8) .
O1 C43 1.419(15) .
O1 H1C 0.8200 .
O2 H2C 0.8500 .
O2 H2D 0.8501 .
C1 C2 1.388(6) .
C1 C10 1.401(6) 2_666
C1 C11 1.507(7) .
C2 C3 1.444(6) .
C3 C4 1.345(7) .
C3 H3 0.9300 .
C4 C5 1.439(7) .
C4 H4 0.9300 .
C5 C6 1.394(7) .
C6 C7 1.393(6) .
C6 C27 1.496(6) .
C7 C8 1.457(6) .
C8 C9 1.319(6) .
C8 H8 0.9300 .
C9 C10 1.437(6) .
C9 H9 0.9300 .
C10 C1 1.401(6) 2_666
C11 C16 1.373(7) .
C11 C12 1.374(7) .
C12 C13 1.368(8) .
C12 H12 0.9300 .
C13 C14 1.380(8) .
C13 H13 0.9300 .
C14 C15 1.374(8) .
C15 C16 1.396(7) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C18 1.383(8) .
C17 H17 0.9300 .
C18 C19 1.384(7) .
C18 H18 0.9300 .
C19 C20 1.396(8) .
C20 C21 1.358(8) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.391(8) .
C22 H22 0.9300 .
C23 C24 1.370(8) .
C23 H23 0.9300 .
C24 C25 1.374(7) .
C25 C26 1.389(8) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C28 1.372(6) .
C27 C32 1.383(6) .
C28 C29 1.382(7) .
C28 H28 0.9300 .
C29 C30 1.371(7) .
C29 H29 0.9300 .
C30 C31 1.366(7) .
C31 C32 1.376(6) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 C34 1.400(9) .
C33 H33 0.9300 .
C34 C35 1.350(8) .
C34 H34 0.9300 .
C35 C36 1.350(8) .
C36 C37 1.377(9) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C38 C39 1.351(8) .
C38 H38 0.9300 .
C39 C40 1.413(7) .
C39 H39 0.9300 .
C40 C41 1.420(7) .
C41 C42 1.348(8) .
C41 H41 0.9300 .
C42 H42 0.9300 .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C5 N1 C2 C1 176.9(5) . .
C5 N1 C2 C3 -0.5(6) . .
C10 C1 C2 N1 -0.2(9) 2_666 .
C11 C1 C2 N1 178.5(5) . .
C10 C1 C2 C3 176.7(5) 2_666 .
C11 C1 C2 C3 -4.7(8) . .
N1 C2 C3 C4 0.9(6) . .
C1 C2 C3 C4 -176.5(5) . .
C2 C3 C4 C5 -0.9(6) . .
C2 N1 C5 C6 177.4(5) . .
C2 N1 C5 C4 -0.1(6) . .
C3 C4 C5 N1 0.6(6) . .
C3 C4 C5 C6 -176.7(5) . .
N1 C5 C6 C7 0.0(8) . .
C4 C5 C6 C7 176.8(5) . .
N1 C5 C6 C27 179.9(4) . .
C4 C5 C6 C27 -3.2(8) . .
C10 N2 C7 C6 178.6(5) . .
C10 N2 C7 C8 -3.1(5) . .
C5 C6 C7 N2 4.9(8) . .
C27 C6 C7 N2 -175.1(4) . .
C5 C6 C7 C8 -173.1(5) . .
C27 C6 C7 C8 7.0(7) . .
N2 C7 C8 C9 1.5(6) . .
C6 C7 C8 C9 179.8(5) . .
C7 C8 C9 C10 0.7(6) . .
C7 N2 C10 C1 -177.9(5) . 2_666
C7 N2 C10 C9 3.6(5) . .
C8 C9 C10 N2 -2.7(6) . .
C8 C9 C10 C1 178.8(5) . 2_666
C2 C1 C11 C16 -113.3(5) . .
C10 C1 C11 C16 65.4(6) 2_666 .
C2 C1 C11 C12 69.5(7) . .
C10 C1 C11 C12 -111.7(6) 2_666 .
C16 C11 C12 C13 -1.9(8) . .
C1 C11 C12 C13 175.3(5) . .
C11 C12 C13 C14 0.5(9) . .
C12 C13 C14 C15 2.6(8) . .
C12 C13 C14 N3 -177.2(5) . .
C24 N3 C14 C15 -56.1(7) . .
C19 N3 C14 C15 127.4(6) . .
C24 N3 C14 C13 123.7(6) . .
C19 N3 C14 C13 -52.8(7) . .
C13 C14 C15 C16 -4.2(8) . .
N3 C14 C15 C16 175.6(4) . .
C12 C11 C16 C15 0.2(7) . .
C1 C11 C16 C15 -177.0(4) . .
C14 C15 C16 C11 2.8(8) . .
C21 N4 C17 C18 -1.6(11) . .
N4 C17 C18 C19 -0.5(11) . .
C17 C18 C19 C20 2.6(9) . .
C17 C18 C19 N3 179.9(5) . .
C24 N3 C19 C18 150.0(6) . .
C14 N3 C19 C18 -33.6(8) . .
C24 N3 C19 C20 -32.8(8) . .
C14 N3 C19 C20 143.6(6) . .
C18 C19 C20 C21 -2.6(9) . .
N3 C19 C20 C21 -179.9(6) . .
C17 N4 C21 C20 1.5(11) . .
C19 C20 C21 N4 0.6(11) . .
C26 N5 C22 C23 2.0(12) . .
N5 C22 C23 C24 -1.5(12) . .
C22 C23 C24 C25 0.5(10) . .
C22 C23 C24 N3 -177.2(6) . .
C19 N3 C24 C23 -27.2(9) . .
C14 N3 C24 C23 156.5(6) . .
C19 N3 C24 C25 155.1(6) . .
C14 N3 C24 C25 -21.2(9) . .
C23 C24 C25 C26 -0.4(10) . .
N3 C24 C25 C26 177.4(6) . .
C22 N5 C26 C25 -1.8(12) . .
C24 C25 C26 N5 1.0(12) . .
C7 C6 C27 C28 -115.1(6) . .
C5 C6 C27 C28 65.0(7) . .
C7 C6 C27 C32 64.7(6) . .
C5 C6 C27 C32 -115.3(5) . .
C32 C27 C28 C29 -1.2(8) . .
C6 C27 C28 C29 178.6(5) . .
C27 C28 C29 C30 1.7(9) . .
C28 C29 C30 C31 -2.1(8) . .
C28 C29 C30 N6 179.4(5) . .
C40 N6 C30 C31 99.6(6) . .
C35 N6 C30 C31 -77.6(7) . .
C40 N6 C30 C29 -82.0(7) . .
C35 N6 C30 C29 100.9(6) . .
C29 C30 C31 C32 2.3(8) . .
N6 C30 C31 C32 -179.3(5) . .
C30 C31 C32 C27 -1.9(8) . .
C28 C27 C32 C31 1.3(8) . .
C6 C27 C32 C31 -178.5(5) . .
C37 N8 C33 C34 1.5(11) . .
N8 C33 C34 C35 -1.5(11) . .
C33 C34 C35 C36 0.7(9) . .
C33 C34 C35 N6 -178.8(6) . .
C40 N6 C35 C34 -77.2(7) . .
C30 N6 C35 C34 100.0(6) . .
C40 N6 C35 C36 103.4(6) . .
C30 N6 C35 C36 -79.5(7) . .
C34 C35 C36 C37 0.0(9) . .
N6 C35 C36 C37 179.4(5) . .
C33 N8 C37 C36 -0.8(10) . .
C35 C36 C37 N8 0.1(10) . .
C42 N7 C38 C39 -2.6(11) . .
N7 C38 C39 C40 2.8(10) . .
C35 N6 C40 C39 -4.4(8) . .
C30 N6 C40 C39 178.5(5) . .
C35 N6 C40 C41 175.1(5) . .
C30 N6 C40 C41 -1.9(8) . .
C38 C39 C40 N6 176.6(6) . .
C38 C39 C40 C41 -3.0(9) . .
N6 C40 C41 C42 -176.6(6) . .
C39 C40 C41 C42 3.1(8) . .
C38 N7 C42 C41 2.7(10) . .
C40 C41 C42 N7 -3.0(10) . .
