#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/41/2014189.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2014189
loop_
_publ_author_name
'Ivashkevich, Dmitry O.'
'Lyakhov, Alexander S.'
'Degtyarik, Mikhail M.'
'Gaponik, Pavel N.'
_publ_section_title
;catena-Poly[[[cis-bis(1-phenyltetrazole-κN⁴)copper(II)]-di-μ-chloro]
 hemi(1-phenyltetrazole)]
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m368
_journal_page_last               m370
_journal_paper_doi               10.1107/S0108270104014428
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cu Cl2 (C7 H6 N4)2], 0.5C7 H6 N4'
_chemical_formula_moiety         'C14 H12 Cl2 Cu N6 , 0.5C7 H6 N4'
_chemical_formula_sum            'C17.5 H15 Cl2 Cu N10'
_chemical_formula_weight         499.84
_chemical_name_systematic
;
catena-Poly[[[bis(cis-4-phenyltetrazole-\kN¹)copper(II)]-di-μ-chloro]
1-phenyltetrazole hemisolvate]
;
_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                95.91(2)
_cell_angle_beta                 104.37(2)
_cell_angle_gamma                92.93(3)
_cell_formula_units_Z            2
_cell_length_a                   7.264(2)
_cell_length_b                   11.669(4)
_cell_length_c                   12.745(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.3
_cell_measurement_theta_min      20.5
_cell_volume                     1037.6(5)
_computing_cell_refinement       'R3m software'
_computing_data_collection       'R3m software Nicolet (1980)'
_computing_data_reduction        'R3m software'
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 1997) and PLATON
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
;
SHELXS97 (Sheldrick, 1997) and PLATON (Spek, 2003)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nicolet R3m four-circle diffractometer'
_diffrn_measurement_method       ω/2θ
_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  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5185
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.338
_exptl_absorpt_correction_T_max  0.7757
_exptl_absorpt_correction_T_min  0.5212
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             506
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.718
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4804
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0372
_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)+(0.0695P)²+0.4065P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1110
_reflns_number_gt                4296
_reflns_number_total             4804
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jz1625.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C17.50 H15 Cl2 Cu N10'
_cod_database_code               2014189
_cod_database_fobs_code          2014189
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu 0.77650(4) 0.48423(2) 0.558705(19) 0.04074(11) Uani d . 1 . . Cu
Cl1 0.61912(7) 0.63975(5) 0.50510(5) 0.04610(14) Uani d . 1 . . Cl
Cl2 0.82903(7) 0.43082(4) 0.39204(4) 0.03788(12) Uani d . 1 . . Cl
N1A 0.7030(2) 0.59207(17) 0.86315(15) 0.0428(4) Uani d . 1 . . N
N2A 0.8865(3) 0.5701(4) 0.8883(2) 0.1015(13) Uani d . 1 . . N
N3A 0.9276(4) 0.5351(4) 0.7986(2) 0.1052(13) Uani d . 1 . . N
N4A 0.7740(3) 0.53538(17) 0.71406(15) 0.0453(4) Uani d . 1 . . N
C5A 0.6376(3) 0.56960(19) 0.75623(17) 0.0406(4) Uani d . 1 . . C
H5A 0.5133 0.5771 0.7172 0.080 Uiso calc R 1 . . H
C6A 0.6104(3) 0.62781(19) 0.94726(18) 0.0445(5) Uani d . 1 . . C
C7A 0.4347(4) 0.6722(2) 0.9185(2) 0.0577(6) Uani d . 1 . . C
H7A 0.3760 0.6799 0.8462 0.080 Uiso calc R 1 . . H
C8A 0.3487(5) 0.7050(3) 1.0026(3) 0.0766(9) Uani d . 1 . . C
H8A 0.2307 0.7358 0.9864 0.080 Uiso calc R 1 . . H
C9A 0.4377(6) 0.6922(3) 1.1092(3) 0.0834(11) Uani d . 1 . . C
H9A 0.3793 0.7144 1.1644 0.080 Uiso calc R 1 . . H
C10A 0.6108(6) 0.6471(3) 1.1344(2) 0.0763(10) Uani d . 1 . . C
H10A 0.6690 0.6385 1.2066 0.080 Uiso calc R 1 . . H
C11A 0.7000(4) 0.6141(2) 1.0536(2) 0.0573(6) Uani d . 1 . . C
H11A 0.8179 0.5833 1.0704 0.080 Uiso calc R 1 . . H
N1B 0.9959(2) 0.17467(15) 0.63873(14) 0.0387(4) Uani d . 1 . . N
N2B 0.8508(4) 0.1765(2) 0.6878(2) 0.0704(7) Uani d . 1 . . N
N3B 0.7723(4) 0.2711(2) 0.6698(2) 0.0743(8) Uani d . 1 . . N
N4B 0.8628(3) 0.33191(16) 0.60995(15) 0.0428(4) Uani d . 1 . . N
C5B 0.9992(3) 0.27085(17) 0.59098(16) 0.0367(4) Uani d . 1 . . C
H5B 1.0843 0.2910 0.5509 0.080 Uiso calc R 1 . . H
C6B 1.1067(3) 0.07691(17) 0.63804(16) 0.0386(4) Uani d . 1 . . C
C7B 1.0321(4) -0.0280(2) 0.6568(2) 0.0520(5) Uani d . 1 . . C
H7B 0.9131 -0.0343 0.6715 0.080 Uiso calc R 1 . . H
C8B 1.1367(4) -0.1234(2) 0.6535(2) 0.0608(7) Uani d . 1 . . C
H8B 1.0887 -0.1942 0.6670 0.080 Uiso calc R 1 . . H
C9B 1.3102(5) -0.1140(2) 0.6303(2) 0.0649(7) Uani d . 1 . . C
H9B 1.3787 -0.1788 0.6264 0.080 Uiso calc R 1 . . H
C10B 1.3835(4) -0.0091(3) 0.6129(3) 0.0696(8) Uani d . 1 . . C
H10B 1.5022 -0.0033 0.5977 0.080 Uiso calc R 1 . . H
C11B 1.2828(4) 0.0888(2) 0.6174(2) 0.0534(6) Uani d . 1 . . C
H11B 1.3334 0.1602 0.6068 0.080 Uiso calc R 1 . . H
N1C 0.3359(7) 1.0559(4) 0.0258(4) 0.0605(11) Uani d P 0.50 A -1 N
N2C 0.328(2) 1.0763(16) 0.1297(11) 0.092(5) Uani d P 0.50 A -1 N
N3C 0.1701(11) 1.1243(8) 0.1275(7) 0.101(2) Uani d P 0.50 A -1 N
N4C 0.0774(10) 1.1390(6) 0.0283(6) 0.0857(17) Uani d P 0.50 A -1 N
C5C 0.182(3) 1.092(2) -0.0307(17) 0.077(4) Uani d P 0.50 A -1 C
H5C 0.1483 1.0847 -0.1065 0.080 Uiso calc PR 0.50 A -1 H
C6C 0.491(3) 1.003(2) -0.0030(12) 0.0543(13) Uani d PD 0.50 A -1 C
C7C 0.5129(9) 1.0031(6) -0.1081(5) 0.0693(15) Uani d PD 0.50 A -1 C
H7C 0.4215 1.0337 -0.1604 0.080 Uiso calc PR 0.50 A -1 H
C8C 0.671(2) 0.9585(18) -0.1359(15) 0.082(4) Uani d PD 0.50 A -1 C
H8C 0.6873 0.9613 -0.2057 0.080 Uiso calc PR 0.50 A -1 H
C9C 0.8038(10) 0.9094(6) -0.0578(6) 0.0712(16) Uani d PD 0.50 A -1 C
H9C 0.9067 0.8763 -0.0767 0.080 Uiso calc PR 0.50 A -1 H
C10C 0.784(2) 0.9097(16) 0.0481(11) 0.066(3) Uani d PD 0.50 A -1 C
H10C 0.8720 0.8760 0.0997 0.080 Uiso calc PR 0.50 A -1 H
C11C 0.6310(9) 0.9608(5) 0.0761(5) 0.0684(15) Uani d PD 0.50 A -1 C
H11C 0.6227 0.9670 0.1480 0.080 Uiso calc PR 0.50 A -1 H
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N4A Cu N4B . . 86.95(8)
N4A Cu Cl1 . . 89.77(6)
N4B Cu Cl1 . . 167.82(6)
N4A Cu Cl2 . . 171.19(6)
N4B Cu Cl2 . . 90.79(6)
Cl1 Cu Cl2 . . 94.13(3)
N4A Cu Cl2 . 2_766 89.50(6)
N4B Cu Cl2 . 2_766 88.45(6)
Cl1 Cu Cl2 . 2_766 103.26(3)
Cl2 Cu Cl2 . 2_766 81.92(3)
N4A Cu Cl1 . 2_666 95.48(6)
N4B Cu Cl1 . 2_666 84.73(6)
Cl1 Cu Cl1 . 2_666 83.91(3)
Cl2 Cu Cl1 . 2_666 92.80(3)
Cl2 Cu Cl1 2_766 2_666 171.324(17)
C5A N1A N2A . . 107.50(18)
C5A N1A C6A . . 131.66(19)
N2A N1A C6A . . 120.8(2)
N3A N2A N1A . . 107.1(2)
N2A N3A N4A . . 110.0(2)
C5A N4A N3A . . 105.91(19)
C5A N4A Cu . . 131.24(15)
N3A N4A Cu . . 122.80(16)
N4A C5A N1A . . 109.41(19)
N4A C5A H5A . . 125.3
N1A C5A H5A . . 125.3
C11A C6A C7A . . 122.7(2)
C11A C6A N1A . . 118.3(2)
C7A C6A N1A . . 119.0(2)
C6A C7A C8A . . 117.3(3)
C6A C7A H7A . . 121.4
C8A C7A H7A . . 121.4
C9A C8A C7A . . 120.4(3)
C9A C8A H8A . . 119.8
C7A C8A H8A . . 119.8
C10A C9A C8A . . 120.6(3)
C10A C9A H9A . . 119.7
C8A C9A H9A . . 119.7
C9A C10A C11A . . 120.4(3)
C9A C10A H10A . . 119.8
C11A C10A H10A . . 119.8
C6A C11A C10A . . 118.5(3)
C6A C11A H11A . . 120.7
C10A C11A H11A . . 120.7
C5B N1B N2B . . 107.99(17)
C5B N1B C6B . . 130.95(17)
N2B N1B C6B . . 120.93(17)
N3B N2B N1B . . 106.65(18)
N2B N3B N4B . . 110.22(19)
C5B N4B N3B . . 106.70(17)
C5B N4B Cu . . 130.52(14)
N3B N4B Cu . . 122.71(14)
N4B C5B N1B . . 108.44(17)
N4B C5B H5B . . 125.8
N1B C5B H5B . . 125.8
C11B C6B C7B . . 121.5(2)
C11B C6B N1B . . 119.58(19)
C7B C6B N1B . . 118.9(2)
C6B C7B C8B . . 119.1(2)
C6B C7B H7B . . 120.4
C8B C7B H7B . . 120.4
C9B C8B C7B . . 120.2(2)
C9B C8B H8B . . 119.9
C7B C8B H8B . . 119.9
C8B C9B C10B . . 120.0(2)
C8B C9B H9B . . 120.0
C10B C9B H9B . . 120.0
C9B C10B C11B . . 121.0(3)
C9B C10B H10B . . 119.5
C11B C10B H10B . . 119.5
C6B C11B C10B . . 118.1(2)
C6B C11B H11B . . 121.0
C10B C11B H11B . . 121.0
C5C N1C N2C . . 105.4(11)
C5C N1C C6C . . 133.0(11)
N2C N1C C6C . . 121.6(9)
N3C N2C N1C . . 105.9(11)
N2C N3C N4C . . 112.3(9)
C5C N4C N3C . . 102.7(12)
N1C C5C N4C . . 113.6(17)
N1C C5C H5C . . 123.2
N4C C5C H5C . . 123.2
C7C C6C C11C . . 119.5(15)
C7C C6C N1C . . 119.7(11)
C11C C6C N1C . . 120.4(11)
C6C C7C C8C . . 120.6(12)
C6C C7C H7C . . 119.7
C8C C7C H7C . . 119.7
C7C C8C C9C . . 119.2(12)
C7C C8C H8C . . 120.4
C9C C8C H8C . . 120.4
C10C C9C C8C . . 120.6(10)
C10C C9C H9C . . 119.7
C8C C9C H9C . . 119.7
C11C C10C C9C . . 119.3(11)
C11C C10C H10C . . 120.3
C9C C10C H10C . . 120.3
C6C C11C C10C . . 120.4(11)
C6C C11C H11C . . 119.8
C10C C11C H11C . . 119.8
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu N4A . 2.0131(19) yes
Cu N4B . 2.0317(18) yes
Cu Cl1 . 2.2687(9) yes
Cu Cl2 . 2.2803(7) yes
Cu Cl2 2_766 2.8768(11) yes
Cu Cl1 2_666 3.0307(12) yes
N1A C5A . 1.321(3) ?
N1A N2A . 1.336(3) ?
N1A C6A . 1.439(3) ?
N2A N3A . 1.285(4) ?
N3A N4A . 1.345(3) ?
N4A C5A . 1.300(3) ?
C5A H5A . 0.9300 ?
C6A C11A . 1.380(4) ?
C6A C7A . 1.380(4) ?
C7A C8A . 1.399(4) ?
C7A H7A . 0.9300 ?
C8A C9A . 1.380(5) ?
C8A H8A . 0.9300 ?
C9A C10A . 1.365(5) ?
C9A H9A . 0.9300 ?
C10A C11A . 1.380(4) ?
C10A H10A . 0.9300 ?
C11A H11A . 0.9300 ?
N1B C5B . 1.333(3) ?
N1B N2B . 1.352(3) ?
N1B C6B . 1.430(3) ?
N2B N3B . 1.285(3) ?
N3B N4B . 1.352(3) ?
N4B C5B . 1.305(3) ?
C5B H5B . 0.9300 ?
C6B C11B . 1.371(3) ?
C6B C7B . 1.380(3) ?
C7B C8B . 1.383(4) ?
C7B H7B . 0.9300 ?
C8B C9B . 1.366(4) ?
C8B H8B . 0.9300 ?
C9B C10B . 1.370(4) ?
C9B H9B . 0.9300 ?
C10B C11B . 1.391(3) ?
C10B H10B . 0.9300 ?
C11B H11B . 0.9300 ?
N1C C5C . 1.29(2) ?
N1C N2C . 1.337(14) ?
N1C C6C . 1.42(2) ?
N2C N3C . 1.298(15) ?
N3C N4C . 1.309(10) ?
N4C C5C . 1.297(18) ?
C5C H5C . 0.9300 ?
C6C C7C . 1.390(14) ?
C6C C11C . 1.391(14) ?
C7C C8C . 1.391(13) ?
C7C H7C . 0.9300 ?
C8C C9C . 1.397(13) ?
C8C H8C . 0.9300 ?
C9C C10C . 1.392(12) ?
C9C H9C . 0.9300 ?
C10C C11C . 1.392(13) ?
C10C H10C . 0.9300 ?
C11C H11C . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C5A H5A Cl2 2_666 0.93 2.52 3.446(2) 172.6
C5B H5B Cl1 2_766 0.93 2.55 3.454(2) 163.7
C9A H9A N3B 2_667 0.93 2.61 3.521(4) 166.9
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion
C5A N1A N2A N3A . -0.3(4)
C6A N1A N2A N3A . 177.0(3)
N1A N2A N3A N4A . 0.9(5)
N2A N3A N4A C5A . -1.2(5)
N2A N3A N4A Cu . -179.1(3)
N4B Cu N4A C5A . -121.2(2)
Cl1 Cu N4A C5A . 47.1(2)
Cl2 Cu N4A C5A 2_766 150.4(2)
Cl1 Cu N4A C5A 2_666 -36.8(2)
N4B Cu N4A N3A . 56.1(3)
Cl1 Cu N4A N3A . -135.7(3)
Cl2 Cu N4A N3A 2_766 -32.4(3)
Cl1 Cu N4A N3A 2_666 140.5(3)
N3A N4A C5A N1A . 1.0(3)
Cu N4A C5A N1A . 178.63(15)
N2A N1A C5A N4A . -0.5(3)
C6A N1A C5A N4A . -177.4(2)
C5A N1A C6A C11A . 162.2(2)
N2A N1A C6A C11A . -14.3(4)
C5A N1A C6A C7A . -16.6(4)
N2A N1A C6A C7A . 166.9(3)
C11A C6A C7A C8A . 0.8(4)
N1A C6A C7A C8A . 179.5(2)
C6A C7A C8A C9A . -0.4(4)
C7A C8A C9A C10A . -0.1(5)
C8A C9A C10A C11A . 0.3(5)
C7A C6A C11A C10A . -0.6(4)
N1A C6A C11A C10A . -179.3(2)
C9A C10A C11A C6A . 0.0(4)
C5B N1B N2B N3B . -0.3(3)
C6B N1B N2B N3B . -176.4(2)
N1B N2B N3B N4B . -0.1(4)
N2B N3B N4B C5B . 0.5(4)
N2B N3B N4B Cu . 177.6(2)
N4A Cu N4B C5B . -133.4(2)
Cl1 Cu N4B C5B . 151.98(19)
Cl2 Cu N4B C5B . 38.0(2)
Cl2 Cu N4B C5B 2_766 -43.9(2)
Cl1 Cu N4B C5B 2_666 130.8(2)
N4A Cu N4B N3B . 50.2(2)
Cl1 Cu N4B N3B . -24.4(4)
Cl2 Cu N4B N3B . -138.3(2)
Cl2 Cu N4B N3B 2_766 139.8(2)
Cl1 Cu N4B N3B 2_666 -45.6(2)
N3B N4B C5B N1B . -0.7(3)
Cu N4B C5B N1B . -177.46(15)
N2B N1B C5B N4B . 0.6(3)
C6B N1B C5B N4B . 176.2(2)
C5B N1B C6B C11B . 23.9(3)
N2B N1B C6B C11B . -161.0(2)
C5B N1B C6B C7B . -155.2(2)
N2B N1B C6B C7B . 19.8(3)
C11B C6B C7B C8B . -0.7(4)
N1B C6B C7B C8B . 178.4(2)
C6B C7B C8B C9B . -0.9(4)
C7B C8B C9B C10B . 1.6(4)
C8B C9B C10B C11B . -0.6(5)
C7B C6B C11B C10B . 1.7(4)
N1B C6B C11B C10B . -177.4(2)
C9B C10B C11B C6B . -1.1(5)
C5C N1C N2C N3C . -0.6(18)
C6C N1C N2C N3C . -179.5(19)
N1C N2C N3C N4C . -1.8(16)
N2C N3C N4C C5C . 3.3(17)
N2C N1C C5C N4C . 3(2)
C6C N1C C5C N4C . -178.4(17)
N3C N4C C5C N1C . -4(2)
C5C N1C C6C C7C . 14(4)
N2C N1C C6C C7C . -167(2)
C5C N1C C6C C11C . -172.9(18)
N2C N1C C6C C11C . 6(3)
C11C C6C C7C C8C . 2(2)
N1C C6C C7C C8C . 176(2)
C6C C7C C8C C9C . 2.1(16)
C7C C8C C9C C10C . -3(2)
C8C C9C C10C C11C . -1(2)
C7C C6C C11C C10C . -6(3)
N1C C6C C11C C10C . -179.2(16)
C9C C10C C11C C6C . 5(2)
