#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/99/4309951.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_4309951
loop_
_publ_author_name
'Chang Zhong'
'Min Zhao'
'Charlotte Stern'
'Anthony G. M. Barrett'
'Brian M. Hoffman'
_publ_section_title
;
Novel Metal-Linked Face-to-Face Porphyrazine Dimer
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8272
_journal_page_last               8276
_journal_paper_doi               10.1021/ic050788s
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C47 H56 Cl2 N12 O2'
_chemical_formula_weight         891.94
_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                100.04(4)
_cell_angle_beta                 91.68(6)
_cell_angle_gamma                105.88(10)
_cell_formula_units_Z            2
_cell_length_a                   9.918(6)
_cell_length_b                   14.017(10)
_cell_length_c                   17.535(10)
_cell_measurement_temperature    153(2)
_cell_volume                     2301(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      153(2)
_diffrn_measured_fraction_theta_full 0.875
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.1735
_diffrn_reflns_av_sigmaI/netI    0.1991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20464
_diffrn_reflns_theta_full        28.83
_diffrn_reflns_theta_max         28.83
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_T_max  0.9838
_exptl_absorpt_correction_T_min  0.9243
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.840
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         10535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.1740
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0929P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1865
_refine_ls_wR_factor_ref         0.2322
_reflns_number_gt                4577
_reflns_number_total             10535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050788ssi20050516_043434.cif
_cod_data_source_block           s57n
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2301(2)
_cod_database_code               4309951
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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 1.0042(3) 0.32870(18) 0.35018(15) 0.0403(7) Uani 1 1 d . . .
O2 O 0.8045(3) 0.1547(2) 0.39978(14) 0.0406(7) Uani 1 1 d . . .
N1 N 0.7974(3) 0.0683(2) 0.11743(16) 0.0270(7) Uani 1 1 d . . .
N2 N 0.8709(3) -0.0864(2) 0.03155(16) 0.0271(7) Uani 1 1 d . . .
N3 N 0.7153(3) -0.06073(19) -0.09251(16) 0.0272(7) Uani 1 1 d . . .
N4 N 0.6419(3) 0.0952(2) -0.00599(16) 0.0274(7) Uani 1 1 d . . .
N5 N 0.9430(3) -0.0230(2) 0.16841(16) 0.0276(7) Uani 1 1 d . . .
N6 N 0.8412(3) -0.1871(2) -0.09833(16) 0.0269(7) Uani 1 1 d . . .
N7 N 0.5656(3) 0.02912(19) -0.14186(15) 0.0260(7) Uani 1 1 d . . .
N8 N 0.6783(3) 0.1991(2) 0.12156(15) 0.0265(7) Uani 1 1 d . . .
N9 N 0.7975(4) 0.2731(2) 0.27493(18) 0.0317(8) Uani 1 1 d . . .
N10 N 0.9570(3) 0.1117(2) 0.31543(17) 0.0294(7) Uani 1 1 d . . .
N11 N 0.7374(4) 0.4459(2) 0.3276(2) 0.0534(10) Uani 1 1 d . . .
N12 N 1.1404(4) 0.1226(2) 0.43400(19) 0.0422(8) Uani 1 1 d . . .
C1 C 0.7578(4) 0.1497(2) 0.15192(19) 0.0270(8) Uani 1 1 d . . .
C2 C 0.8162(4) 0.1848(2) 0.23250(19) 0.0265(8) Uani 1 1 d . . .
C3 C 0.8874(4) 0.1195(2) 0.24782(19) 0.0279(8) Uani 1 1 d . . .
C4 C 0.8774(4) 0.0491(2) 0.1736(2) 0.0268(8) Uani 1 1 d . . .
C5 C 0.9375(4) -0.0859(2) 0.1004(2) 0.0270(8) Uani 1 1 d . . .
C6 C 1.0042(4) -0.1667(2) 0.0894(2) 0.0284(8) Uani 1 1 d . . .
C7 C 0.9735(4) -0.2134(2) 0.0126(2) 0.0262(8) Uani 1 1 d . . .
C8 C 0.8895(4) -0.1616(2) -0.02384(19) 0.0265(8) Uani 1 1 d . . .
C9 C 0.7598(4) -0.1397(2) -0.1299(2) 0.0273(8) Uani 1 1 d . . .
C10 C 0.7056(4) -0.1706(2) -0.21215(19) 0.0273(8) Uani 1 1 d . . .
C11 C 0.6276(4) -0.1085(2) -0.22475(19) 0.0271(8) Uani 1 1 d . . .
C12 C 0.6349(4) -0.0415(2) -0.14930(19) 0.0265(8) Uani 1 1 d . . .
C13 C 0.5722(4) 0.0925(2) -0.0748(2) 0.0280(8) Uani 1 1 d . . .
C14 C 0.5066(4) 0.1741(2) -0.06457(19) 0.0279(8) Uani 1 1 d . . .
C15 C 0.5414(4) 0.2234(2) 0.01098(19) 0.0252(8) Uani 1 1 d . . .
C16 C 0.6264(4) 0.1726(2) 0.04865(19) 0.0260(8) Uani 1 1 d . . .
C17 C 0.8958(4) 0.3416(2) 0.32728(19) 0.0300(8) Uani 1 1 d . . .
C18 C 0.8579(4) 0.4378(3) 0.3552(2) 0.0328(9) Uani 1 1 d . . .
C19 C 0.7033(5) 0.5297(3) 0.3564(3) 0.0749(17) Uani 1 1 d . . .
H19 H 0.6169 0.5371 0.3373 0.090 Uiso 1 1 calc R . .
C20 C 0.7867(5) 0.6065(3) 0.4125(3) 0.0637(14) Uani 1 1 d . . .
H20 H 0.7573 0.6647 0.4317 0.076 Uiso 1 1 calc R . .
C21 C 0.9116(5) 0.5976(3) 0.4396(3) 0.0526(12) Uani 1 1 d . . .
H21 H 0.9712 0.6494 0.4782 0.063 Uiso 1 1 calc R . .
C22 C 0.9496(5) 0.5125(3) 0.4103(2) 0.0408(10) Uani 1 1 d . . .
H22 H 1.0371 0.5046 0.4273 0.049 Uiso 1 1 calc R . .
C23 C 0.9145(4) 0.1357(3) 0.3877(2) 0.0316(8) Uani 1 1 d . . .
C24 C 1.0145(4) 0.1306(3) 0.4529(2) 0.0336(9) Uani 1 1 d . . .
C25 C 1.2284(5) 0.1166(3) 0.4920(3) 0.0553(13) Uani 1 1 d . . .
H25 H 1.3196 0.1119 0.4804 0.066 Uiso 1 1 calc R . .
C26 C 1.1916(6) 0.1170(3) 0.5678(3) 0.0582(14) Uani 1 1 d . . .
H26 H 1.2561 0.1118 0.6069 0.070 Uiso 1 1 calc R . .
C27 C 1.0616(5) 0.1250(3) 0.5855(2) 0.0508(12) Uani 1 1 d . . .
H27 H 1.0341 0.1251 0.6370 0.061 Uiso 1 1 calc R . .
C28 C 0.9706(5) 0.1330(3) 0.5273(2) 0.0415(10) Uani 1 1 d . . .
H28 H 0.8801 0.1400 0.5381 0.050 Uiso 1 1 calc R . .
C29 C 1.0853(4) -0.1919(3) 0.1521(2) 0.0313(8) Uani 1 1 d . . .
H29A H 1.1337 -0.1289 0.1891 0.038 Uiso 1 1 calc R . .
H29B H 1.1584 -0.2211 0.1289 0.038 Uiso 1 1 calc R . .
C30 C 0.9942(4) -0.2660(3) 0.1965(2) 0.0402(10) Uani 1 1 d . . .
H30A H 0.9457 -0.3290 0.1596 0.048 Uiso 1 1 calc R . .
H30B H 0.9214 -0.2367 0.2201 0.048 Uiso 1 1 calc R . .
C31 C 1.0788(5) -0.2911(4) 0.2602(2) 0.0511(11) Uani 1 1 d . . .
H31A H 1.1506 -0.3205 0.2372 0.077 Uiso 1 1 calc R . .
H31B H 1.0158 -0.3397 0.2865 0.077 Uiso 1 1 calc R . .
H31C H 1.1243 -0.2293 0.2979 0.077 Uiso 1 1 calc R . .
C32 C 1.0109(4) -0.3026(2) -0.0307(2) 0.0305(8) Uani 1 1 d . . .
H32A H 1.0863 -0.3161 0.0003 0.037 Uiso 1 1 calc R . .
H32B H 1.0484 -0.2867 -0.0802 0.037 Uiso 1 1 calc R . .
C33 C 0.8865(4) -0.3974(3) -0.0485(2) 0.0381(9) Uani 1 1 d . . .
H33A H 0.8068 -0.3817 -0.0739 0.046 Uiso 1 1 calc R . .
H33B H 0.8565 -0.4184 0.0008 0.046 Uiso 1 1 calc R . .
C34 C 0.9217(5) -0.4845(3) -0.1013(3) 0.0526(12) Uani 1 1 d . . .
H34A H 0.9434 -0.4662 -0.1519 0.079 Uiso 1 1 calc R . .
H34B H 0.8409 -0.5449 -0.1083 0.079 Uiso 1 1 calc R . .
H34C H 1.0033 -0.4983 -0.0775 0.079 Uiso 1 1 calc R . .
C35 C 0.7338(4) -0.2573(2) -0.2659(2) 0.0316(8) Uani 1 1 d . . .
H35A H 0.8350 -0.2527 -0.2593 0.038 Uiso 1 1 calc R . .
H35B H 0.7119 -0.2522 -0.3202 0.038 Uiso 1 1 calc R . .
C36 C 0.6469(4) -0.3606(3) -0.2513(2) 0.0394(9) Uani 1 1 d . . .
H36A H 0.6645 -0.3645 -0.1962 0.047 Uiso 1 1 calc R . .
H36B H 0.5456 -0.3672 -0.2610 0.047 Uiso 1 1 calc R . .
C37 C 0.6832(5) -0.4473(3) -0.3030(3) 0.0544(12) Uani 1 1 d . . .
H37A H 0.6634 -0.4448 -0.3576 0.082 Uiso 1 1 calc R . .
H37B H 0.6265 -0.5116 -0.2917 0.082 Uiso 1 1 calc R . .
H37C H 0.7832 -0.4413 -0.2932 0.082 Uiso 1 1 calc R . .
C38 C 0.5491(4) -0.1009(3) -0.2958(2) 0.0341(9) Uani 1 1 d . . .
H38A H 0.4516 -0.1023 -0.2840 0.041 Uiso 1 1 calc R . .
H38B H 0.5443 -0.1604 -0.3367 0.041 Uiso 1 1 calc R . .
C39 C 0.6162(4) -0.0047(3) -0.3270(2) 0.0374(9) Uani 1 1 d . . .
H39A H 0.6366 0.0543 -0.2838 0.045 Uiso 1 1 calc R . .
H39B H 0.7065 -0.0089 -0.3479 0.045 Uiso 1 1 calc R . .
C40 C 0.5210(5) 0.0105(4) -0.3905(3) 0.0572(13) Uani 1 1 d . . .
H40A H 0.5040 -0.0465 -0.4343 0.086 Uiso 1 1 calc R . .
H40B H 0.5663 0.0734 -0.4080 0.086 Uiso 1 1 calc R . .
H40C H 0.4313 0.0142 -0.3701 0.086 Uiso 1 1 calc R . .
C41 C 0.4244(4) 0.1958(3) -0.1283(2) 0.0305(8) Uani 1 1 d . . .
H41A H 0.3621 0.2356 -0.1054 0.037 Uiso 1 1 calc R . .
H41B H 0.3640 0.1311 -0.1587 0.037 Uiso 1 1 calc R . .
C42 C 0.5156(4) 0.2534(3) -0.1829(2) 0.0377(9) Uani 1 1 d . . .
H42A H 0.5822 0.2159 -0.2034 0.045 Uiso 1 1 calc R . .
H42B H 0.5714 0.3201 -0.1534 0.045 Uiso 1 1 calc R . .
C43 C 0.4292(5) 0.2688(3) -0.2508(2) 0.0522(12) Uani 1 1 d . . .
H43A H 0.3756 0.2029 -0.2810 0.078 Uiso 1 1 calc R . .
H43B H 0.4924 0.3064 -0.2841 0.078 Uiso 1 1 calc R . .
H43C H 0.3642 0.3069 -0.2308 0.078 Uiso 1 1 calc R . .
C44 C 0.5070(4) 0.3152(2) 0.0525(2) 0.0308(8) Uani 1 1 d . . .
H44A H 0.4811 0.3051 0.1053 0.037 Uiso 1 1 calc R . .
H44B H 0.4244 0.3238 0.0244 0.037 Uiso 1 1 calc R . .
C45 C 0.6286(4) 0.4109(3) 0.0594(2) 0.0400(10) Uani 1 1 d . . .
H45A H 0.7123 0.4015 0.0858 0.048 Uiso 1 1 calc R . .
H45B H 0.6520 0.4226 0.0066 0.048 Uiso 1 1 calc R . .
C46 C 0.5946(5) 0.5032(3) 0.1044(2) 0.0494(11) Uani 1 1 d . . .
H46A H 0.5072 0.5096 0.0811 0.074 Uiso 1 1 calc R . .
H46B H 0.6715 0.5638 0.1026 0.074 Uiso 1 1 calc R . .
H46C H 0.5830 0.4957 0.1586 0.074 Uiso 1 1 calc R . .
H10 H 1.039(4) 0.097(2) 0.3149(18) 0.020(9) Uiso 1 1 d . . .
H2 H 0.819(4) -0.046(3) 0.025(2) 0.046(12) Uiso 1 1 d . . .
H4 H 0.686(4) 0.056(3) 0.002(2) 0.043(13) Uiso 1 1 d . . .
H9 H 0.736(3) 0.290(3) 0.2612(18) 0.013(9) Uiso 1 1 d . . .
Cl1 Cl 0.3134(2) 0.70973(13) 0.42053(9) 0.0956(6) Uani 1 1 d . . .
Cl2 Cl 0.4959(2) 0.65276(15) 0.52538(10) 0.1041(6) Uani 1 1 d . . .
C47 C 0.3449(6) 0.6839(5) 0.5090(3) 0.0812(18) Uani 1 1 d . . .
H47A H 0.2650 0.6276 0.5175 0.097 Uiso 1 1 calc R . .
H47B H 0.3456 0.7438 0.5487 0.097 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'
N N 0.0061 0.0033 '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'
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
_geom_angle_publ_flag
C4 N1 C1 104.8(3) . . ?
C5 N2 C8 110.1(3) . . ?
C5 N2 H2 125(3) . . ?
C8 N2 H2 125(3) . . ?
C12 N3 C9 103.5(3) . . ?
C13 N4 C16 110.1(3) . . ?
C13 N4 H4 125(3) . . ?
C16 N4 H4 125(3) . . ?
C4 N5 C5 120.3(3) . . ?
C8 N6 C9 122.5(3) . . ?
C13 N7 C12 121.6(3) . . ?
C16 N8 C1 122.0(3) . . ?
C17 N9 C2 124.5(3) . . ?
C17 N9 H9 117(3) . . ?
C2 N9 H9 117(3) . . ?
C23 N10 C3 123.4(3) . . ?
C23 N10 H10 115(2) . . ?
C3 N10 H10 122(2) . . ?
C18 N11 C19 116.7(4) . . ?
C24 N12 C25 116.6(4) . . ?
N8 C1 N1 128.9(3) . . ?
N8 C1 C2 119.4(3) . . ?
N1 C1 C2 111.7(3) . . ?
C3 C2 N9 133.7(3) . . ?
C3 C2 C1 106.4(3) . . ?
N9 C2 C1 119.8(3) . . ?
C2 C3 N10 132.2(3) . . ?
C2 C3 C4 105.0(3) . . ?
N10 C3 C4 122.9(3) . . ?
N5 C4 N1 128.2(3) . . ?
N5 C4 C3 119.8(3) . . ?
N1 C4 C3 111.9(3) . . ?
N5 C5 N2 127.5(3) . . ?
N5 C5 C6 124.2(3) . . ?
N2 C5 C6 108.3(3) . . ?
C7 C6 C5 106.4(3) . . ?
C7 C6 C29 129.2(3) . . ?
C5 C6 C29 124.4(3) . . ?
C6 C7 C8 107.8(3) . . ?
C6 C7 C32 130.0(3) . . ?
C8 C7 C32 122.1(3) . . ?
N6 C8 N2 128.7(3) . . ?
N6 C8 C7 123.9(3) . . ?
N2 C8 C7 107.4(3) . . ?
N6 C9 N3 126.5(3) . . ?
N6 C9 C10 121.4(3) . . ?
N3 C9 C10 112.0(3) . . ?
C11 C10 C9 106.3(3) . . ?
C11 C10 C35 130.4(3) . . ?
C9 C10 C35 123.3(3) . . ?
C10 C11 C12 105.1(3) . . ?
C10 C11 C38 131.8(3) . . ?
C12 C11 C38 123.2(3) . . ?
N7 C12 N3 126.9(3) . . ?
N7 C12 C11 120.0(3) . . ?
N3 C12 C11 113.1(3) . . ?
N7 C13 N4 127.6(3) . . ?
N7 C13 C14 124.0(3) . . ?
N4 C13 C14 108.4(3) . . ?
C15 C14 C13 106.2(3) . . ?
C15 C14 C41 130.4(3) . . ?
C13 C14 C41 123.3(3) . . ?
C14 C15 C16 108.4(3) . . ?
C14 C15 C44 129.5(3) . . ?
C16 C15 C44 122.1(3) . . ?
N8 C16 N4 127.8(3) . . ?
N8 C16 C15 125.3(3) . . ?
N4 C16 C15 106.9(3) . . ?
O1 C17 N9 124.6(3) . . ?
O1 C17 C18 121.9(3) . . ?
N9 C17 C18 113.5(3) . . ?
N11 C18 C22 123.4(3) . . ?
N11 C18 C17 118.1(3) . . ?
C22 C18 C17 118.5(3) . . ?
N11 C19 C20 123.6(5) . . ?
N11 C19 H19 118.2 . . ?
C20 C19 H19 118.2 . . ?
C21 C20 C19 118.9(4) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C22 118.6(4) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C21 C22 C18 118.8(4) . . ?
C21 C22 H22 120.6 . . ?
C18 C22 H22 120.6 . . ?
O2 C23 N10 124.0(4) . . ?
O2 C23 C24 122.0(3) . . ?
N10 C23 C24 113.8(3) . . ?
N12 C24 C28 124.0(4) . . ?
N12 C24 C23 116.7(3) . . ?
C28 C24 C23 119.3(4) . . ?
N12 C25 C26 122.9(4) . . ?
N12 C25 H25 118.5 . . ?
C26 C25 H25 118.5 . . ?
C27 C26 C25 119.3(4) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 118.8(4) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 H27 120.6 . . ?
C27 C28 C24 118.4(4) . . ?
C27 C28 H28 120.8 . . ?
C24 C28 H28 120.8 . . ?
C6 C29 C30 113.3(3) . . ?
C6 C29 H29A 108.9 . . ?
C30 C29 H29A 108.9 . . ?
C6 C29 H29B 108.9 . . ?
C30 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 C31 112.6(3) . . ?
C29 C30 H30A 109.1 . . ?
C31 C30 H30A 109.1 . . ?
C29 C30 H30B 109.1 . . ?
C31 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C7 C32 C33 113.0(3) . . ?
C7 C32 H32A 109.0 . . ?
C33 C32 H32A 109.0 . . ?
C7 C32 H32B 109.0 . . ?
C33 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C32 C33 C34 112.3(3) . . ?
C32 C33 H33A 109.1 . . ?
C34 C33 H33A 109.1 . . ?
C32 C33 H33B 109.1 . . ?
C34 C33 H33B 109.1 . . ?
H33A C33 H33B 107.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C10 C35 C36 112.8(3) . . ?
C10 C35 H35A 109.0 . . ?
C36 C35 H35A 109.0 . . ?
C10 C35 H35B 109.0 . . ?
C36 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C37 C36 C35 111.9(3) . . ?
C37 C36 H36A 109.2 . . ?
C35 C36 H36A 109.2 . . ?
C37 C36 H36B 109.2 . . ?
C35 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C11 C38 C39 113.0(3) . . ?
C11 C38 H38A 109.0 . . ?
C39 C38 H38A 109.0 . . ?
C11 C38 H38B 109.0 . . ?
C39 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
C40 C39 C38 111.8(3) . . ?
C40 C39 H39A 109.3 . . ?
C38 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
C38 C39 H39B 109.3 . . ?
H39A C39 H39B 107.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C14 C41 C42 113.4(3) . . ?
C14 C41 H41A 108.9 . . ?
C42 C41 H41A 108.9 . . ?
C14 C41 H41B 108.9 . . ?
C42 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
C41 C42 C43 112.5(3) . . ?
C41 C42 H42A 109.1 . . ?
C43 C42 H42A 109.1 . . ?
C41 C42 H42B 109.1 . . ?
C43 C42 H42B 109.1 . . ?
H42A C42 H42B 107.8 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C15 C44 C45 112.8(3) . . ?
C15 C44 H44A 109.0 . . ?
C45 C44 H44A 109.0 . . ?
C15 C44 H44B 109.0 . . ?
C45 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
C46 C45 C44 112.4(3) . . ?
C46 C45 H45A 109.1 . . ?
C44 C45 H45A 109.1 . . ?
C46 C45 H45B 109.1 . . ?
C44 C45 H45B 109.1 . . ?
H45A C45 H45B 107.9 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Cl1 C47 Cl2 117.4(3) . . ?
Cl1 C47 H47A 108.0 . . ?
Cl2 C47 H47A 108.0 . . ?
Cl1 C47 H47B 108.0 . . ?
Cl2 C47 H47B 108.0 . . ?
H47A C47 H47B 107.2 . . ?
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
O1 C17 1.206(4) . ?
O2 C23 1.208(4) . ?
N1 C4 1.355(4) . ?
N1 C1 1.357(4) . ?
N2 C5 1.358(4) . ?
N2 C8 1.359(4) . ?
N2 H2 0.89(4) . ?
N3 C12 1.366(4) . ?
N3 C9 1.371(4) . ?
N4 C13 1.362(5) . ?
N4 C16 1.363(4) . ?
N4 H4 0.81(4) . ?
N5 C4 1.335(4) . ?
N5 C5 1.343(4) . ?
N6 C8 1.330(4) . ?
N6 C9 1.341(4) . ?
N7 C13 1.333(4) . ?
N7 C12 1.341(4) . ?
N8 C16 1.315(4) . ?
N8 C1 1.336(4) . ?
N9 C17 1.358(5) . ?
N9 C2 1.390(4) . ?
N9 H9 0.76(3) . ?
N10 C23 1.362(5) . ?
N10 C3 1.390(5) . ?
N10 H10 0.90(3) . ?
N11 C18 1.317(5) . ?
N11 C19 1.331(5) . ?
N12 C24 1.331(5) . ?
N12 C25 1.349(5) . ?
C1 C2 1.459(5) . ?
C2 C3 1.355(5) . ?
C3 C4 1.473(5) . ?
C5 C6 1.448(5) . ?
C6 C7 1.376(5) . ?
C6 C29 1.491(5) . ?
C7 C8 1.446(5) . ?
C7 C32 1.489(5) . ?
C9 C10 1.472(5) . ?
C10 C11 1.353(5) . ?
C10 C35 1.498(4) . ?
C11 C12 1.470(4) . ?
C11 C38 1.485(5) . ?
C13 C14 1.452(5) . ?
C14 C15 1.369(5) . ?
C14 C41 1.486(5) . ?
C15 C16 1.454(5) . ?
C15 C44 1.494(4) . ?
C17 C18 1.503(5) . ?
C18 C22 1.389(5) . ?
C19 C20 1.381(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.359(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.370(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.516(5) . ?
C24 C28 1.385(5) . ?
C25 C26 1.388(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.364(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(6) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.519(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.523(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.524(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.525(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.537(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.517(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.532(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.520(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.518(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.526(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.523(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.520(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
Cl1 C47 1.693(5) . ?
Cl2 C47 1.701(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
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
C16 N8 C1 N1 -0.7(6) . . . . ?
C16 N8 C1 C2 178.0(3) . . . . ?
C4 N1 C1 N8 179.7(3) . . . . ?
C4 N1 C1 C2 0.9(4) . . . . ?
C17 N9 C2 C3 33.7(6) . . . . ?
C17 N9 C2 C1 -142.4(4) . . . . ?
N8 C1 C2 C3 178.2(3) . . . . ?
N1 C1 C2 C3 -2.9(4) . . . . ?
N8 C1 C2 N9 -4.8(5) . . . . ?
N1 C1 C2 N9 174.1(3) . . . . ?
N9 C2 C3 N10 7.7(7) . . . . ?
C1 C2 C3 N10 -175.9(4) . . . . ?
N9 C2 C3 C4 -173.0(4) . . . . ?
C1 C2 C3 C4 3.4(4) . . . . ?
C23 N10 C3 C2 33.4(6) . . . . ?
C23 N10 C3 C4 -145.7(4) . . . . ?
C5 N5 C4 N1 2.0(5) . . . . ?
C5 N5 C4 C3 -178.3(3) . . . . ?
C1 N1 C4 N5 -179.0(3) . . . . ?
C1 N1 C4 C3 1.3(4) . . . . ?
C2 C3 C4 N5 177.2(3) . . . . ?
N10 C3 C4 N5 -3.5(5) . . . . ?
C2 C3 C4 N1 -3.1(4) . . . . ?
N10 C3 C4 N1 176.2(3) . . . . ?
C4 N5 C5 N2 0.4(6) . . . . ?
C4 N5 C5 C6 -179.5(3) . . . . ?
C8 N2 C5 N5 180.0(3) . . . . ?
C8 N2 C5 C6 -0.1(4) . . . . ?
N5 C5 C6 C7 179.7(3) . . . . ?
N2 C5 C6 C7 -0.2(4) . . . . ?
N5 C5 C6 C29 1.3(6) . . . . ?
N2 C5 C6 C29 -178.7(3) . . . . ?
C5 C6 C7 C8 0.4(4) . . . . ?
C29 C6 C7 C8 178.8(3) . . . . ?
C5 C6 C7 C32 -178.0(3) . . . . ?
C29 C6 C7 C32 0.3(6) . . . . ?
C9 N6 C8 N2 -1.6(6) . . . . ?
C9 N6 C8 C7 177.8(3) . . . . ?
C5 N2 C8 N6 179.9(3) . . . . ?
C5 N2 C8 C7 0.4(4) . . . . ?
C6 C7 C8 N6 179.9(3) . . . . ?
C32 C7 C8 N6 -1.4(5) . . . . ?
C6 C7 C8 N2 -0.5(4) . . . . ?
C32 C7 C8 N2 178.1(3) . . . . ?
C8 N6 C9 N3 0.2(5) . . . . ?
C8 N6 C9 C10 -178.8(3) . . . . ?
C12 N3 C9 N6 -179.2(3) . . . . ?
C12 N3 C9 C10 -0.1(4) . . . . ?
N6 C9 C10 C11 179.6(3) . . . . ?
N3 C9 C10 C11 0.4(4) . . . . ?
N6 C9 C10 C35 1.4(5) . . . . ?
N3 C9 C10 C35 -177.8(3) . . . . ?
C9 C10 C11 C12 -0.6(4) . . . . ?
C35 C10 C11 C12 177.5(4) . . . . ?
C9 C10 C11 C38 178.6(4) . . . . ?
C35 C10 C11 C38 -3.4(7) . . . . ?
C13 N7 C12 N3 1.8(5) . . . . ?
C13 N7 C12 C11 -178.6(3) . . . . ?
C9 N3 C12 N7 179.3(3) . . . . ?
C9 N3 C12 C11 -0.3(4) . . . . ?
C10 C11 C12 N7 -179.1(3) . . . . ?
C38 C11 C12 N7 1.7(5) . . . . ?
C10 C11 C12 N3 0.6(4) . . . . ?
C38 C11 C12 N3 -178.7(3) . . . . ?
C12 N7 C13 N4 -1.9(6) . . . . ?
C12 N7 C13 C14 176.1(3) . . . . ?
C16 N4 C13 N7 178.5(4) . . . . ?
C16 N4 C13 C14 0.1(4) . . . . ?
N7 C13 C14 C15 -177.9(3) . . . . ?
N4 C13 C14 C15 0.4(4) . . . . ?
N7 C13 C14 C41 0.1(5) . . . . ?
N4 C13 C14 C41 178.4(3) . . . . ?
C13 C14 C15 C16 -0.8(4) . . . . ?
C41 C14 C15 C16 -178.6(4) . . . . ?
C13 C14 C15 C44 177.6(3) . . . . ?
C41 C14 C15 C44 -0.2(6) . . . . ?
C1 N8 C16 N4 0.3(6) . . . . ?
C1 N8 C16 C15 -178.9(3) . . . . ?
C13 N4 C16 N8 -179.9(3) . . . . ?
C13 N4 C16 C15 -0.6(4) . . . . ?
C14 C15 C16 N8 -179.8(3) . . . . ?
C44 C15 C16 N8 1.7(5) . . . . ?
C14 C15 C16 N4 0.9(4) . . . . ?
C44 C15 C16 N4 -177.6(3) . . . . ?
C2 N9 C17 O1 -9.4(6) . . . . ?
C2 N9 C17 C18 170.6(3) . . . . ?
C19 N11 C18 C22 -1.6(7) . . . . ?
C19 N11 C18 C17 176.6(4) . . . . ?
O1 C17 C18 N11 -179.8(4) . . . . ?
N9 C17 C18 N11 0.2(5) . . . . ?
O1 C17 C18 C22 -1.5(6) . . . . ?
N9 C17 C18 C22 178.6(3) . . . . ?
C18 N11 C19 C20 0.1(8) . . . . ?
N11 C19 C20 C21 0.8(9) . . . . ?
C19 C20 C21 C22 -0.1(7) . . . . ?
C20 C21 C22 C18 -1.3(6) . . . . ?
N11 C18 C22 C21 2.3(6) . . . . ?
C17 C18 C22 C21 -175.9(4) . . . . ?
C3 N10 C23 O2 8.9(6) . . . . ?
C3 N10 C23 C24 -174.5(3) . . . . ?
C25 N12 C24 C28 0.0(6) . . . . ?
C25 N12 C24 C23 -179.0(3) . . . . ?
O2 C23 C24 N12 -171.2(3) . . . . ?
N10 C23 C24 N12 12.1(5) . . . . ?
O2 C23 C24 C28 9.7(5) . . . . ?
N10 C23 C24 C28 -167.0(3) . . . . ?
C24 N12 C25 C26 1.0(6) . . . . ?
N12 C25 C26 C27 -0.8(7) . . . . ?
C25 C26 C27 C28 -0.3(6) . . . . ?
C26 C27 C28 C24 1.2(6) . . . . ?
N12 C24 C28 C27 -1.1(6) . . . . ?
C23 C24 C28 C27 177.9(3) . . . . ?
C7 C6 C29 C30 -90.1(5) . . . . ?
C5 C6 C29 C30 88.0(4) . . . . ?
C6 C29 C30 C31 179.8(3) . . . . ?
C6 C7 C32 C33 106.1(4) . . . . ?
C8 C7 C32 C33 -72.2(4) . . . . ?
C7 C32 C33 C34 173.0(3) . . . . ?
C11 C10 C35 C36 -102.8(4) . . . . ?
C9 C10 C35 C36 75.0(4) . . . . ?
C10 C35 C36 C37 -176.7(3) . . . . ?
C10 C11 C38 C39 -110.3(4) . . . . ?
C12 C11 C38 C39 68.8(5) . . . . ?
C11 C38 C39 C40 -169.9(3) . . . . ?
C15 C14 C41 C42 98.1(5) . . . . ?
C13 C14 C41 C42 -79.3(4) . . . . ?
C14 C41 C42 C43 176.3(3) . . . . ?
C14 C15 C44 C45 -100.1(5) . . . . ?
C16 C15 C44 C45 78.1(4) . . . . ?
C15 C44 C45 C46 -177.8(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30660865
