#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/00/7050053.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_7050053
loop_
_publ_author_name
'Daniel L. Reger'
'James R. Gardinier'
'Selma Bakbak'
'Radu F. Semeniuc'
'Uwe H. F. Bunz'
'Mark D. Smith'
_publ_section_title
;
 Multitopic third generation tris(pyrazolyl)methane ligands built on
 alkyne structural scaffolding: first preparation of mixed
 tris(pyrazolyl)methane/tris(pyrazolyl)borate ligands
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1035
_journal_paper_doi               10.1039/b414770g
_journal_volume                  29
_journal_year                    2005
_chemical_formula_sum            'C30 H29 I N12 O2'
_chemical_formula_weight         716.55
_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                96.8400(10)
_cell_angle_beta                 99.5630(10)
_cell_angle_gamma                105.9950(10)
_cell_formula_units_Z            2
_cell_length_a                   8.7819(6)
_cell_length_b                   12.1248(8)
_cell_length_c                   15.3073(10)
_cell_measurement_reflns_used    5607
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      26.382
_cell_measurement_theta_min      2.560
_cell_volume                     1521.48(18)
_computing_cell_refinement       'SAINT+ NT V6.02a (Bruker, 1998)'
_computing_data_collection       'SMART NT V5.625 (Bruker, 2000)'
_computing_data_reduction        'SAINT+ NT V6.02a'
_computing_molecular_graphics    'SHELXTL V5.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL V5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_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  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13447
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    1.103
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.748
_refine_diff_density_min         -1.356
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6156
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0327P)²+1.0387P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0812
_reflns_number_gt                5688
_reflns_number_total             6156
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b414770g.txt
_cod_data_source_block           sb176m
_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_sg_symbol_H-M      P-1
_cod_database_code               7050053
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
I1 I 0.76016(2) 0.528671(14) 0.442165(10) 0.04238(8) Uani 1 1 d . . .
C1 C 0.7617(2) 0.31477(18) 0.96637(13) 0.0221(4) Uani 1 1 d . . .
C2 C 0.1346(2) 0.07689(18) 0.36051(14) 0.0234(4) Uani 1 1 d . . .
C11 C 0.8474(3) 0.1483(2) 1.02076(16) 0.0339(5) Uani 1 1 d . . .
H11 H 0.7446 0.0929 1.0156 0.046(8) Uiso 1 1 calc R . .
C12 C 0.9946(3) 0.1370(2) 1.05548(17) 0.0396(6) Uani 1 1 d . . .
H12 H 1.0164 0.0722 1.0784 0.046(8) Uiso 1 1 calc R . .
C13 C 1.1059(3) 0.2413(2) 1.04989(16) 0.0375(6) Uani 1 1 d . . .
H13 H 1.2196 0.2587 1.0698 0.044(8) Uiso 1 1 calc R . .
C21 C 0.6871(3) 0.48286(19) 1.04435(15) 0.0296(5) Uani 1 1 d . . .
H21 H 0.6509 0.5142 0.9937 0.039(7) Uiso 1 1 calc R . .
C22 C 0.6822(3) 0.5179(2) 1.13187(16) 0.0339(5) Uani 1 1 d . . .
H22 H 0.6418 0.5781 1.1546 0.042(8) Uiso 1 1 calc R . .
C23 C 0.7487(3) 0.4467(2) 1.18017(15) 0.0364(5) Uani 1 1 d . . .
H23 H 0.7625 0.4524 1.2436 0.061(10) Uiso 1 1 calc R . .
C31 C 0.4693(3) 0.2165(2) 0.97094(16) 0.0320(5) Uani 1 1 d . . .
H31 H 0.4624 0.2589 1.0257 0.047(8) Uiso 1 1 calc R . .
C32 C 0.3474(3) 0.1304(2) 0.91365(18) 0.0389(6) Uani 1 1 d . . .
H32 H 0.2385 0.1006 0.9199 0.051(9) Uiso 1 1 calc R . .
C33 C 0.4166(3) 0.0958(2) 0.84417(17) 0.0359(5) Uani 1 1 d . . .
H33 H 0.3595 0.0362 0.7941 0.051(9) Uiso 1 1 calc R . .
C41 C 0.2977(3) 0.0623(2) 0.23943(15) 0.0335(5) Uani 1 1 d . . .
H41 H 0.2644 -0.0197 0.2199 0.038(7) Uiso 1 1 calc R . .
C42 C 0.4074(3) 0.1441(3) 0.20910(17) 0.0415(6) Uani 1 1 d . . .
H42 H 0.4649 0.1311 0.1634 0.063(10) Uiso 1 1 calc R . .
C43 C 0.4176(3) 0.2502(2) 0.25882(17) 0.0385(6) Uani 1 1 d . . .
H43 H 0.4866 0.3229 0.2522 0.037(7) Uiso 1 1 calc R . .
C51 C 0.1073(3) -0.1323(2) 0.37961(16) 0.0311(5) Uani 1 1 d . . .
H51 H 0.1705 -0.1211 0.4385 0.049(8) Uiso 1 1 calc R . .
C52 C 0.0313(3) -0.2357(2) 0.32319(19) 0.0397(6) Uani 1 1 d . . .
H52 H 0.0306 -0.3114 0.3342 0.057(9) Uiso 1 1 calc R . .
C53 C -0.0454(3) -0.2066(2) 0.2457(2) 0.0441(6) Uani 1 1 d . . .
H53 H -0.1088 -0.2622 0.1944 0.041(8) Uiso 1 1 calc R . .
C61 C -0.0425(3) 0.1865(2) 0.28308(15) 0.0300(5) Uani 1 1 d . . .
H61 H 0.0172 0.2143 0.2396 0.040(7) Uiso 1 1 calc R . .
C62 C -0.1851(3) 0.2028(2) 0.29507(17) 0.0357(5) Uani 1 1 d . . .
H62 H -0.2445 0.2450 0.2626 0.047(8) Uiso 1 1 calc R . .
C63 C -0.2256(3) 0.1447(2) 0.36469(17) 0.0356(5) Uani 1 1 d . . .
H63 H -0.3211 0.1407 0.3873 0.059(10) Uiso 1 1 calc R . .
C71 C 0.8142(3) 0.37833(19) 0.89096(13) 0.0256(4) Uani 1 1 d . . .
H71A H 0.9179 0.4409 0.9143 0.028(6) Uiso 1 1 calc R . .
H71B H 0.8294 0.3233 0.8424 0.028(6) Uiso 1 1 calc R . .
C72 C 0.7332(3) 0.4970(2) 0.79254(15) 0.0368(6) Uani 1 1 d . . .
H72A H 0.8515 0.5364 0.8078 0.039(7) Uiso 1 1 calc R . .
H72B H 0.6781 0.5580 0.7953 0.055(9) Uiso 1 1 calc R . .
C73 C 0.6879(3) 0.42928(19) 0.69694(14) 0.0270(4) Uani 1 1 d . . .
C74 C 0.7382(3) 0.48992(19) 0.62995(15) 0.0282(4) Uani 1 1 d . . .
H74 H 0.8044 0.5688 0.6446 0.039(7) Uiso 1 1 calc R . .
C75 C 0.6898(3) 0.4330(2) 0.54188(14) 0.0275(4) Uani 1 1 d . . .
C76 C 0.5948(3) 0.31740(19) 0.51849(14) 0.0267(4) Uani 1 1 d . . .
H76 H 0.5635 0.2799 0.4573 0.026(6) Uiso 1 1 calc R . .
C77 C 0.5462(3) 0.25736(19) 0.58574(14) 0.0256(4) Uani 1 1 d . . .
C78 C 0.5913(3) 0.31484(19) 0.67497(14) 0.0271(4) Uani 1 1 d . . .
H78 H 0.5551 0.2748 0.7210 0.025(6) Uiso 1 1 calc R . .
C79 C 0.4509(3) 0.12914(19) 0.56603(15) 0.0299(5) Uani 1 1 d . . .
H79A H 0.5266 0.0834 0.5801 0.036(7) Uiso 1 1 calc R . .
H79B H 0.3729 0.1148 0.6063 0.033(7) Uiso 1 1 calc R . .
C80 C 0.2185(3) 0.11794(19) 0.45991(14) 0.0255(4) Uani 1 1 d . . .
H80A H 0.2421 0.2034 0.4758 0.024(6) Uiso 1 1 calc R . .
H80B H 0.1466 0.0803 0.4983 0.020(6) Uiso 1 1 calc R . .
N11 N 1.0363(2) 0.31366(18) 1.01392(13) 0.0324(4) Uani 1 1 d . . .
N12 N 0.8762(2) 0.25382(16) 0.99515(12) 0.0246(4) Uani 1 1 d . . .
N21 N 0.7911(3) 0.36934(18) 1.12764(12) 0.0333(4) Uani 1 1 d . . .
N22 N 0.7541(2) 0.39445(15) 1.04422(11) 0.0232(4) Uani 1 1 d . . .
N31 N 0.5722(2) 0.15569(17) 0.85585(13) 0.0324(4) Uani 1 1 d . . .
N32 N 0.6021(2) 0.22977(16) 0.93456(11) 0.0241(4) Uani 1 1 d . . .
N41 N 0.3198(2) 0.23824(17) 0.31669(14) 0.0332(4) Uani 1 1 d . . .
N42 N 0.2457(2) 0.12170(16) 0.30322(12) 0.0256(4) Uani 1 1 d . . .
N51 N -0.0202(3) -0.09341(19) 0.25170(14) 0.0396(5) Uani 1 1 d . . .
N52 N 0.0749(2) -0.04839(16) 0.33516(12) 0.0268(4) Uani 1 1 d . . .
N61 N -0.1149(2) 0.09525(19) 0.39607(13) 0.0339(4) Uani 1 1 d . . .
N62 N -0.0020(2) 0.12325(16) 0.34484(12) 0.0245(4) Uani 1 1 d . . .
O1 O 0.69142(19) 0.42618(14) 0.85760(10) 0.0296(3) Uani 1 1 d . . .
O2 O 0.36416(18) 0.08816(13) 0.47482(10) 0.0268(3) Uani 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 0.0033 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'
I I -0.4742 1.8119 '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
N12 C1 N32 108.46(17) . . ?
N12 C1 N22 108.65(16) . . ?
N32 C1 N22 107.86(16) . . ?
N12 C1 C71 108.93(17) . . ?
N32 C1 C71 110.48(16) . . ?
N22 C1 C71 112.36(17) . . ?
N52 C2 N62 108.56(16) . . ?
N52 C2 N42 108.17(17) . . ?
N62 C2 N42 108.92(16) . . ?
N52 C2 C80 113.24(17) . . ?
N62 C2 C80 107.57(16) . . ?
N42 C2 C80 110.28(17) . . ?
N12 C11 C12 106.7(2) . . ?
C11 C12 C13 104.7(2) . . ?
N11 C13 C12 112.7(2) . . ?
N22 C21 C22 106.4(2) . . ?
C21 C22 C23 105.2(2) . . ?
N21 C23 C22 112.4(2) . . ?
N32 C31 C32 106.6(2) . . ?
C31 C32 C33 105.1(2) . . ?
N31 C33 C32 112.2(2) . . ?
N42 C41 C42 106.1(2) . . ?
C41 C42 C43 105.6(2) . . ?
N41 C43 C42 112.1(2) . . ?
N52 C51 C52 106.5(2) . . ?
C51 C52 C53 105.1(2) . . ?
N51 C53 C52 112.5(2) . . ?
N62 C61 C62 106.7(2) . . ?
C61 C62 C63 105.4(2) . . ?
N61 C63 C62 112.0(2) . . ?
O1 C71 C1 107.65(16) . . ?
O1 C72 C73 113.45(19) . . ?
C78 C73 C74 120.31(19) . . ?
C78 C73 C72 122.3(2) . . ?
C74 C73 C72 117.2(2) . . ?
C75 C74 C73 118.6(2) . . ?
C74 C75 C76 122.0(2) . . ?
C74 C75 I1 117.61(17) . . ?
C76 C75 I1 120.34(15) . . ?
C77 C76 C75 119.02(19) . . ?
C76 C77 C78 119.5(2) . . ?
C76 C77 C79 121.99(19) . . ?
C78 C77 C79 118.5(2) . . ?
C73 C78 C77 120.6(2) . . ?
O2 C79 C77 113.98(18) . . ?
O2 C80 C2 109.10(16) . . ?
C13 N11 N12 103.7(2) . . ?
C11 N12 N11 112.26(18) . . ?
C11 N12 C1 128.64(19) . . ?
N11 N12 C1 118.17(18) . . ?
C23 N21 N22 103.68(19) . . ?
N21 N22 C21 112.31(17) . . ?
N21 N22 C1 118.90(17) . . ?
C21 N22 C1 127.76(18) . . ?
C33 N31 N32 103.87(19) . . ?
C31 N32 N31 112.23(18) . . ?
C31 N32 C1 128.63(18) . . ?
N31 N32 C1 119.03(17) . . ?
C43 N41 N42 103.9(2) . . ?
N41 N42 C41 112.31(19) . . ?
N41 N42 C2 118.39(17) . . ?
C41 N42 C2 129.1(2) . . ?
C53 N51 N52 103.8(2) . . ?
C51 N52 N51 112.22(19) . . ?
C51 N52 C2 129.98(18) . . ?
N51 N52 C2 117.63(18) . . ?
C63 N61 N62 103.72(19) . . ?
C61 N62 N61 112.14(18) . . ?
C61 N62 C2 130.52(18) . . ?
N61 N62 C2 117.24(17) . . ?
C71 O1 C72 112.93(18) . . ?
C80 O2 C79 111.33(16) . . ?
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
I1 C75 2.097(2) . ?
C1 N12 1.446(3) . ?
C1 N32 1.456(3) . ?
C1 N22 1.465(3) . ?
C1 C71 1.527(3) . ?
C2 N52 1.444(3) . ?
C2 N62 1.456(3) . ?
C2 N42 1.457(3) . ?
C2 C80 1.533(3) . ?
C11 N12 1.352(3) . ?
C11 C12 1.364(3) . ?
C12 C13 1.391(4) . ?
C13 N11 1.321(3) . ?
C21 N22 1.357(3) . ?
C21 C22 1.368(3) . ?
C22 C23 1.386(4) . ?
C23 N21 1.333(3) . ?
C31 N32 1.352(3) . ?
C31 C32 1.363(3) . ?
C32 C33 1.388(4) . ?
C33 N31 1.329(3) . ?
C41 N42 1.358(3) . ?
C41 C42 1.364(4) . ?
C42 C43 1.387(4) . ?
C43 N41 1.326(3) . ?
C51 N52 1.356(3) . ?
C51 C52 1.362(3) . ?
C52 C53 1.397(4) . ?
C53 N51 1.318(3) . ?
C61 N62 1.349(3) . ?
C61 C62 1.358(3) . ?
C62 C63 1.388(4) . ?
C63 N61 1.330(3) . ?
C71 O1 1.411(3) . ?
C72 O1 1.420(3) . ?
C72 C73 1.521(3) . ?
C73 C78 1.380(3) . ?
C73 C74 1.392(3) . ?
C74 C75 1.379(3) . ?
C75 C76 1.388(3) . ?
C76 C77 1.388(3) . ?
C77 C78 1.396(3) . ?
C77 C79 1.515(3) . ?
C79 O2 1.432(3) . ?
C80 O2 1.413(3) . ?
N11 N12 1.356(3) . ?
N21 N22 1.356(2) . ?
N31 N32 1.354(2) . ?
N41 N42 1.357(3) . ?
N51 N52 1.362(3) . ?
N61 N62 1.360(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N12 C11 C12 C13 1.2(3) . . . . ?
C11 C12 C13 N11 -0.4(3) . . . . ?
N22 C21 C22 C23 0.2(3) . . . . ?
C21 C22 C23 N21 -1.1(3) . . . . ?
N32 C31 C32 C33 0.2(3) . . . . ?
C31 C32 C33 N31 -0.2(3) . . . . ?
N42 C41 C42 C43 1.2(3) . . . . ?
C41 C42 C43 N41 -0.7(3) . . . . ?
N52 C51 C52 C53 -0.3(3) . . . . ?
C51 C52 C53 N51 0.2(3) . . . . ?
N62 C61 C62 C63 -1.1(3) . . . . ?
C61 C62 C63 N61 0.6(3) . . . . ?
N12 C1 C71 O1 173.67(16) . . . . ?
N32 C1 C71 O1 54.6(2) . . . . ?
N22 C1 C71 O1 -65.9(2) . . . . ?
O1 C72 C73 C78 10.5(3) . . . . ?
O1 C72 C73 C74 -174.1(2) . . . . ?
C78 C73 C74 C75 -0.2(3) . . . . ?
C72 C73 C74 C75 -175.8(2) . . . . ?
C73 C74 C75 C76 -0.8(3) . . . . ?
C73 C74 C75 I1 177.69(16) . . . . ?
C74 C75 C76 C77 0.4(3) . . . . ?
I1 C75 C76 C77 -178.09(16) . . . . ?
C75 C76 C77 C78 1.1(3) . . . . ?
C75 C76 C77 C79 -176.3(2) . . . . ?
C74 C73 C78 C77 1.7(3) . . . . ?
C72 C73 C78 C77 177.0(2) . . . . ?
C76 C77 C78 C73 -2.1(3) . . . . ?
C79 C77 C78 C73 175.3(2) . . . . ?
C76 C77 C79 O2 -22.9(3) . . . . ?
C78 C77 C79 O2 159.70(19) . . . . ?
N52 C2 C80 O2 68.0(2) . . . . ?
N62 C2 C80 O2 -172.05(17) . . . . ?
N42 C2 C80 O2 -53.4(2) . . . . ?
C12 C13 N11 N12 -0.6(3) . . . . ?
C12 C11 N12 N11 -1.7(3) . . . . ?
C12 C11 N12 C1 -170.3(2) . . . . ?
C13 N11 N12 C11 1.4(2) . . . . ?
C13 N11 N12 C1 171.31(18) . . . . ?
N32 C1 N12 C11 -22.2(3) . . . . ?
N22 C1 N12 C11 94.8(2) . . . . ?
C71 C1 N12 C11 -142.5(2) . . . . ?
N32 C1 N12 N11 169.74(17) . . . . ?
N22 C1 N12 N11 -73.3(2) . . . . ?
C71 C1 N12 N11 49.4(2) . . . . ?
C22 C23 N21 N22 1.6(3) . . . . ?
C23 N21 N22 C21 -1.4(3) . . . . ?
C23 N21 N22 C1 -170.75(19) . . . . ?
C22 C21 N22 N21 0.8(3) . . . . ?
C22 C21 N22 C1 168.9(2) . . . . ?
N12 C1 N22 N21 -26.2(2) . . . . ?
N32 C1 N22 N21 91.1(2) . . . . ?
C71 C1 N22 N21 -146.84(19) . . . . ?
N12 C1 N22 C21 166.3(2) . . . . ?
N32 C1 N22 C21 -76.3(3) . . . . ?
C71 C1 N22 C21 45.7(3) . . . . ?
C32 C33 N31 N32 0.1(3) . . . . ?
C32 C31 N32 N31 -0.1(3) . . . . ?
C32 C31 N32 C1 176.1(2) . . . . ?
C33 N31 N32 C31 0.0(3) . . . . ?
C33 N31 N32 C1 -176.59(19) . . . . ?
N12 C1 N32 C31 112.9(2) . . . . ?
N22 C1 N32 C31 -4.6(3) . . . . ?
C71 C1 N32 C31 -127.7(2) . . . . ?
N12 C1 N32 N31 -71.1(2) . . . . ?
N22 C1 N32 N31 171.43(17) . . . . ?
C71 C1 N32 N31 48.3(2) . . . . ?
C42 C43 N41 N42 0.0(3) . . . . ?
C43 N41 N42 C41 0.8(2) . . . . ?
C43 N41 N42 C2 176.64(18) . . . . ?
C42 C41 N42 N41 -1.3(3) . . . . ?
C42 C41 N42 C2 -176.5(2) . . . . ?
N52 C2 N42 N41 -178.51(17) . . . . ?
N62 C2 N42 N41 63.7(2) . . . . ?
C80 C2 N42 N41 -54.2(2) . . . . ?
N52 C2 N42 C41 -3.5(3) . . . . ?
N62 C2 N42 C41 -121.3(2) . . . . ?
C80 C2 N42 C41 120.8(2) . . . . ?
C52 C53 N51 N52 -0.1(3) . . . . ?
C52 C51 N52 N51 0.2(3) . . . . ?
C52 C51 N52 C2 -174.9(2) . . . . ?
C53 N51 N52 C51 -0.1(3) . . . . ?
C53 N51 N52 C2 175.7(2) . . . . ?
N62 C2 N52 C51 -133.1(2) . . . . ?
N42 C2 N52 C51 108.8(2) . . . . ?
C80 C2 N52 C51 -13.7(3) . . . . ?
N62 C2 N52 N51 52.0(2) . . . . ?
N42 C2 N52 N51 -66.0(2) . . . . ?
C80 C2 N52 N51 171.40(19) . . . . ?
C62 C63 N61 N62 0.1(3) . . . . ?
C62 C61 N62 N61 1.2(3) . . . . ?
C62 C61 N62 C2 177.3(2) . . . . ?
C63 N61 N62 C61 -0.8(3) . . . . ?
C63 N61 N62 C2 -177.49(19) . . . . ?
N52 C2 N62 C61 -110.3(2) . . . . ?
N42 C2 N62 C61 7.2(3) . . . . ?
C80 C2 N62 C61 126.8(2) . . . . ?
N52 C2 N62 N61 65.6(2) . . . . ?
N42 C2 N62 N61 -176.80(18) . . . . ?
C80 C2 N62 N61 -57.3(2) . . . . ?
C1 C71 O1 C72 174.45(17) . . . . ?
C73 C72 O1 C71 88.2(2) . . . . ?
C2 C80 O2 C79 177.48(17) . . . . ?
C77 C79 O2 C80 -79.6(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21141827
