#------------------------------------------------------------------------------
#$Date: 2024-01-23 01:41:06 +0200 (Tue, 23 Jan 2024) $
#$Revision: 289184 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/80/7248046.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_7248046
loop_
_publ_author_name
'Belloso-Casuso, Cantia'
'de Pedro, Imanol'
'Canadillas-Delgado, Laura'
'Beobide, Garikoitz'
'Sánchez-Andújar, Manuel'
'Gárcia Ben, Javier'
'Walker, Julian'
'González Izquierdo, Palmerina'
'Cano, Israel'
'Rodríguez Fernández, Jesus'
'Fabelo, Oscar'
_publ_section_title
;
 Structural and physico-chemical characterization of hybrid materials
 based on globular quinuclidinium cation derivatives and
 tetrachloridocobaltate(ii) anions
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              439
_journal_page_last               451
_journal_paper_doi               10.1039/D3CE00759F
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C7 H16 N2, Cl4 Co, H2 O'
_chemical_formula_sum            'C7 H18 Cl4 Co N2 O'
_chemical_formula_weight         346.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-11-02
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-11-05 deposited with the CCDC.	2023-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.784(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.5731(15)
_cell_length_b                   16.213(4)
_cell_length_c                   13.002(3)
_cell_measurement_reflns_used    28022
_cell_measurement_temperature    301.00
_cell_measurement_theta_max      23.830
_cell_measurement_theta_min      0.991
_cell_volume                     1384.9(6)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      301.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28022
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         23.830
_diffrn_reflns_theta_min         0.991
_exptl_absorpt_coefficient_mu    1.015
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.549
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details
;
 Flack x determined using 2691 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         8127
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0825P)²+1.1538P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1500
_reflns_Friedel_coverage         0.881
_reflns_Friedel_fraction_full    0.970
_reflns_Friedel_fraction_max     0.878
_reflns_number_gt                6984
_reflns_number_total             8127
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00759f2.cif
_cod_data_source_block           '_compound_b_rt'
_cod_database_code               7248046
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All N(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O1(H1C,H1D), O2(H2F,H2G)
2.b Ternary CH refined with riding coordinates:
 N1(H1), N3(H3), C4(H4), C6(H6), C11(H11), C13(H13)
2.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2D,H2E), C3(H3A,H3B), C5(H5A,H5B), C7(H7A,H7B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C12(H12A,H12B), C14(H14A,H14B)
2.d Me refined with riding coordinates:
 N2(H2A,H2B,H2C), N4(H4A,H4B,H4C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, 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
Co1 Co 0.90114(10) 0.84579(4) 0.71243(6) 0.02992(18) Uani 1 1 d . . . . .
O1 O 0.1945(9) 0.6769(4) 0.5319(5) 0.0539(13) Uani 1 1 d G . . . .
H1C H 0.120062 0.653984 0.485561 0.081 Uiso 1 1 d G U . . .
H1D H 0.123019 0.676039 0.585266 0.081 Uiso 1 1 d G U . . .
Cl1 Cl 0.8336(3) 0.88145(13) 0.87701(13) 0.0492(4) Uani 1 1 d . . . . .
N1 N 0.4847(8) 0.9690(3) 0.3127(4) 0.0380(11) Uani 1 1 d . . . . .
H1 H 0.584325 1.005827 0.282101 0.046 Uiso 1 1 calc R U . . .
C1 C 0.3832(11) 1.0140(4) 0.3991(5) 0.0430(14) Uani 1 1 d . . . . .
H1A H 0.301256 1.059043 0.371397 0.052 Uiso 1 1 calc R U . . .
H1B H 0.485513 1.036763 0.446351 0.052 Uiso 1 1 calc R U . . .
N2 N 0.4921(11) 0.7875(4) 0.4752(6) 0.0606(17) Uani 1 1 d . . . . .
H2A H 0.610337 0.762312 0.465497 0.091 Uiso 1 1 calc R U . . .
H2B H 0.506327 0.823249 0.526780 0.091 Uiso 1 1 calc R U . . .
H2C H 0.398388 0.750130 0.490341 0.091 Uiso 1 1 calc R U . . .
Co2 Co -0.10168(10) 0.65740(5) 0.20661(6) 0.03217(19) Uani 1 1 d . . . . .
Cl2 Cl 1.2444(2) 0.83104(9) 0.70101(12) 0.0350(3) Uani 1 1 d . . . . .
O2 O 0.2118(9) 0.1799(4) 0.5209(5) 0.0556(13) Uani 1 1 d G . . . .
H2F H 0.106450 0.149900 0.513007 0.083 Uiso 1 1 d G U . . .
H2G H 0.196459 0.203916 0.578316 0.083 Uiso 1 1 d G U . . .
C2 C 0.5910(10) 0.8943(4) 0.3513(6) 0.0468(16) Uani 1 1 d . . . . .
H2D H 0.678636 0.908016 0.410232 0.056 Uiso 1 1 calc R U . . .
H2E H 0.674485 0.871416 0.298116 0.056 Uiso 1 1 calc R U . . .
N3 N 0.5042(8) 0.4782(3) 0.3304(4) 0.0392(11) Uani 1 1 d . . . . .
H3 H 0.603902 0.514227 0.298466 0.047 Uiso 1 1 calc R U . . .
Cl3 Cl 0.7588(3) 0.72312(11) 0.66866(18) 0.0488(4) Uani 1 1 d . . . . .
C3 C 0.3289(13) 0.9454(4) 0.2320(5) 0.0489(16) Uani 1 1 d . . . . .
H3A H 0.389942 0.910643 0.180646 0.059 Uiso 1 1 calc R U . . .
H3B H 0.274952 0.994358 0.198078 0.059 Uiso 1 1 calc R U . . .
N4 N 0.4895(10) 0.2667(4) 0.4086(5) 0.0537(15) Uani 1 1 d . . . . .
H4A H 0.398525 0.236227 0.440827 0.081 Uiso 1 1 calc R U . . .
H4B H 0.471505 0.260597 0.340920 0.081 Uiso 1 1 calc R U . . .
H4C H 0.614444 0.250404 0.427532 0.081 Uiso 1 1 calc R U . . .
Cl4 Cl 0.7647(3) 0.95046(12) 0.61857(16) 0.0524(4) Uani 1 1 d . . . . .
C4 C 0.2275(8) 0.8753(4) 0.3933(5) 0.0367(13) Uani 1 1 d . . . . .
H4 H 0.127840 0.838707 0.424265 0.044 Uiso 1 1 calc R U . . .
Cl5 Cl -0.1862(3) 0.65474(17) 0.37600(14) 0.0674(6) Uani 1 1 d . . . . .
C5 C 0.2495(11) 0.9537(4) 0.4552(5) 0.0416(14) Uani 1 1 d . . . . .
H5A H 0.310102 0.941403 0.522484 0.050 Uiso 1 1 calc R U . . .
H5B H 0.116564 0.977916 0.464864 0.050 Uiso 1 1 calc R U . . .
C6 C 0.4293(10) 0.8306(4) 0.3826(6) 0.0450(15) Uani 1 1 d . . . . .
H6 H 0.413251 0.790153 0.326999 0.054 Uiso 1 1 calc R U . . .
Cl6 Cl 0.2414(2) 0.67125(10) 0.19677(13) 0.0393(3) Uani 1 1 d . . . . .
C7 C 0.1573(12) 0.8986(5) 0.2842(7) 0.0532(19) Uani 1 1 d . . . . .
H7A H 0.036825 0.933015 0.286271 0.064 Uiso 1 1 calc R U . . .
H7B H 0.123046 0.849178 0.245252 0.064 Uiso 1 1 calc R U . . .
Cl7 Cl -0.2022(3) 0.53290(11) 0.14448(15) 0.0491(4) Uani 1 1 d . . . . .
Cl8 Cl -0.2440(3) 0.76685(12) 0.12408(19) 0.0547(4) Uani 1 1 d . . . . .
C8 C 0.3916(12) 0.5275(4) 0.4082(6) 0.0464(15) Uani 1 1 d . . . . .
H8A H 0.321644 0.573399 0.374821 0.056 Uiso 1 1 calc R U . . .
H8B H 0.486248 0.549333 0.460056 0.056 Uiso 1 1 calc R U . . .
C9 C 0.6156(10) 0.4088(4) 0.3827(6) 0.0429(14) Uani 1 1 d . . . . .
H9A H 0.713835 0.430543 0.432955 0.052 Uiso 1 1 calc R U . . .
H9B H 0.688468 0.376917 0.332608 0.052 Uiso 1 1 calc R U . . .
C10 C 0.3608(12) 0.4466(5) 0.2481(5) 0.0462(15) Uani 1 1 d . . . . .
H10A H 0.435449 0.416246 0.197269 0.055 Uiso 1 1 calc R U . . .
H10B H 0.292111 0.492432 0.213929 0.055 Uiso 1 1 calc R U . . .
C11 C 0.2468(9) 0.3848(4) 0.4121(5) 0.0361(12) Uani 1 1 d . . . . .
H11 H 0.147258 0.348510 0.443790 0.043 Uiso 1 1 calc R U . . .
C12 C 0.2372(13) 0.4703(4) 0.4584(6) 0.0523(18) Uani 1 1 d . . . . .
H12A H 0.266718 0.467281 0.531853 0.063 Uiso 1 1 calc R U . . .
H12B H 0.101161 0.492608 0.448021 0.063 Uiso 1 1 calc R U . . .
C13 C 0.4630(10) 0.3539(4) 0.4360(5) 0.0383(12) Uani 1 1 d . . . . .
H13 H 0.488708 0.359058 0.510417 0.046 Uiso 1 1 calc R U . . .
C14 C 0.2047(13) 0.3902(4) 0.2971(7) 0.0536(19) Uani 1 1 d . . . . .
H14A H 0.068728 0.411700 0.283783 0.064 Uiso 1 1 calc R U . . .
H14B H 0.211796 0.335563 0.266993 0.064 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0013 0.0009 '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'
Cl Cl 0.1009 0.0992 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3086 0.6340 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0058 0.0036 '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
Cl1 Co1 Cl2 108.10(7) . . ?
Cl3 Co1 Cl1 111.64(9) . . ?
Cl3 Co1 Cl2 107.09(7) . . ?
Cl4 Co1 Cl1 103.38(8) . . ?
Cl4 Co1 Cl2 114.90(7) . . ?
Cl4 Co1 Cl3 111.72(10) . . ?
H1C O1 H1D 104.5 . . ?
C1 N1 H1 108.9 . . ?
C2 N1 H1 108.9 . . ?
C2 N1 C1 111.0(5) . . ?
C2 N1 C3 109.6(5) . . ?
C3 N1 H1 108.9 . . ?
C3 N1 C1 109.7(6) . . ?
N1 C1 H1A 109.9 . . ?
N1 C1 H1B 109.9 . . ?
N1 C1 C5 108.8(5) . . ?
H1A C1 H1B 108.3 . . ?
C5 C1 H1A 109.9 . . ?
C5 C1 H1B 109.9 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C6 N2 H2A 109.5 . . ?
C6 N2 H2B 109.5 . . ?
C6 N2 H2C 109.5 . . ?
Cl6 Co2 Cl5 109.09(8) . . ?
Cl7 Co2 Cl5 104.45(9) . . ?
Cl7 Co2 Cl6 110.29(7) . . ?
Cl8 Co2 Cl5 111.23(10) . . ?
Cl8 Co2 Cl6 106.99(7) . . ?
Cl8 Co2 Cl7 114.73(10) . . ?
H2F O2 H2G 104.5 . . ?
N1 C2 H2D 110.0 . . ?
N1 C2 H2E 110.0 . . ?
N1 C2 C6 108.4(5) . . ?
H2D C2 H2E 108.4 . . ?
C6 C2 H2D 110.0 . . ?
C6 C2 H2E 110.0 . . ?
C8 N3 H3 108.5 . . ?
C9 N3 H3 108.5 . . ?
C9 N3 C8 109.8(5) . . ?
C10 N3 H3 108.5 . . ?
C10 N3 C8 110.6(6) . . ?
C10 N3 C9 111.0(5) . . ?
N1 C3 H3A 110.0 . . ?
N1 C3 H3B 110.0 . . ?
N1 C3 C7 108.3(6) . . ?
H3A C3 H3B 108.4 . . ?
C7 C3 H3A 110.0 . . ?
C7 C3 H3B 110.0 . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
C13 N4 H4A 109.5 . . ?
C13 N4 H4B 109.5 . . ?
C13 N4 H4C 109.5 . . ?
C5 C4 H4 110.2 . . ?
C5 C4 C6 112.4(5) . . ?
C5 C4 C7 108.0(5) . . ?
C6 C4 H4 110.2 . . ?
C6 C4 C7 105.8(6) . . ?
C7 C4 H4 110.2 . . ?
C1 C5 H5A 109.8 . . ?
C1 C5 H5B 109.8 . . ?
C4 C5 C1 109.5(5) . . ?
C4 C5 H5A 109.8 . . ?
C4 C5 H5B 109.8 . . ?
H5A C5 H5B 108.2 . . ?
N2 C6 C2 111.3(6) . . ?
N2 C6 C4 112.5(6) . . ?
N2 C6 H6 108.2 . . ?
C2 C6 H6 108.2 . . ?
C4 C6 C2 108.4(5) . . ?
C4 C6 H6 108.2 . . ?
C3 C7 H7A 109.9 . . ?
C3 C7 H7B 109.9 . . ?
C4 C7 C3 109.1(6) . . ?
C4 C7 H7A 109.9 . . ?
C4 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
N3 C8 H8A 110.1 . . ?
N3 C8 H8B 110.1 . . ?
N3 C8 C12 108.1(5) . . ?
H8A C8 H8B 108.4 . . ?
C12 C8 H8A 110.1 . . ?
C12 C8 H8B 110.1 . . ?
N3 C9 H9A 109.9 . . ?
N3 C9 H9B 109.9 . . ?
N3 C9 C13 109.1(5) . . ?
H9A C9 H9B 108.3 . . ?
C13 C9 H9A 109.9 . . ?
C13 C9 H9B 109.9 . . ?
N3 C10 H10A 109.9 . . ?
N3 C10 H10B 109.9 . . ?
N3 C10 C14 108.9(5) . . ?
H10A C10 H10B 108.3 . . ?
C14 C10 H10A 109.9 . . ?
C14 C10 H10B 109.9 . . ?
C12 C11 H11 110.2 . . ?
C12 C11 C13 105.6(6) . . ?
C13 C11 H11 110.2 . . ?
C14 C11 H11 110.2 . . ?
C14 C11 C12 109.3(6) . . ?
C14 C11 C13 111.1(6) . . ?
C8 C12 H12A 109.6 . . ?
C8 C12 H12B 109.6 . . ?
C11 C12 C8 110.4(5) . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
N4 C13 C9 111.5(6) . . ?
N4 C13 C11 112.4(6) . . ?
N4 C13 H13 107.7 . . ?
C9 C13 C11 109.7(5) . . ?
C9 C13 H13 107.7 . . ?
C11 C13 H13 107.7 . . ?
C10 C14 H14A 109.7 . . ?
C10 C14 H14B 109.7 . . ?
C11 C14 C10 110.0(5) . . ?
C11 C14 H14A 109.7 . . ?
C11 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
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
Co1 Cl1 2.2736(19) . ?
Co1 Cl2 2.2780(16) . ?
Co1 Cl3 2.2632(19) . ?
Co1 Cl4 2.2595(18) . ?
O1 H1C 0.8499 . ?
O1 H1D 0.8501 . ?
N1 H1 0.9800 . ?
N1 C1 1.512(8) . ?
N1 C2 1.478(9) . ?
N1 C3 1.493(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C5 1.517(9) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C6 1.441(9) . ?
Co2 Cl5 2.288(2) . ?
Co2 Cl6 2.2735(17) . ?
Co2 Cl7 2.2650(18) . ?
Co2 Cl8 2.261(2) . ?
O2 H2F 0.8500 . ?
O2 H2G 0.8500 . ?
C2 H2D 0.9700 . ?
C2 H2E 0.9700 . ?
C2 C6 1.544(9) . ?
N3 H3 0.9800 . ?
N3 C8 1.503(9) . ?
N3 C9 1.494(9) . ?
N3 C10 1.493(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C7 1.535(11) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 H4C 0.8900 . ?
N4 C13 1.470(9) . ?
C4 H4 0.9800 . ?
C4 C5 1.508(10) . ?
C4 C6 1.521(9) . ?
C4 C7 1.526(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6 0.9800 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C12 1.534(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C13 1.524(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C14 1.529(11) . ?
C11 H11 0.9800 . ?
C11 C12 1.514(10) . ?
C11 C13 1.530(8) . ?
C11 C14 1.514(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13 0.9800 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
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
N1 C1 C5 C4 -12.0(8) . . . . ?
N1 C2 C6 N2 -141.0(6) . . . . ?
N1 C2 C6 C4 -16.8(8) . . . . ?
N1 C3 C7 C4 -13.0(9) . . . . ?
C1 N1 C2 C6 69.6(7) . . . . ?
C1 N1 C3 C7 -52.7(7) . . . . ?
C2 N1 C1 C5 -53.0(7) . . . . ?
C2 N1 C3 C7 69.4(7) . . . . ?
N3 C8 C12 C11 -1.0(9) . . . . ?
N3 C9 C13 N4 129.0(6) . . . . ?
N3 C9 C13 C11 3.8(8) . . . . ?
N3 C10 C14 C11 -0.1(9) . . . . ?
C3 N1 C1 C5 68.3(7) . . . . ?
C3 N1 C2 C6 -51.7(8) . . . . ?
C5 C4 C6 N2 76.3(7) . . . . ?
C5 C4 C6 C2 -47.2(8) . . . . ?
C5 C4 C7 C3 67.7(8) . . . . ?
C6 C4 C5 C1 63.9(7) . . . . ?
C6 C4 C7 C3 -52.9(8) . . . . ?
C7 C4 C5 C1 -52.4(7) . . . . ?
C7 C4 C6 N2 -166.0(6) . . . . ?
C7 C4 C6 C2 70.5(7) . . . . ?
C8 N3 C9 C13 59.6(7) . . . . ?
C8 N3 C10 C14 -61.2(7) . . . . ?
C9 N3 C8 C12 -61.1(7) . . . . ?
C9 N3 C10 C14 60.8(7) . . . . ?
C10 N3 C8 C12 61.7(8) . . . . ?
C10 N3 C9 C13 -63.0(7) . . . . ?
C12 C11 C13 N4 172.1(6) . . . . ?
C12 C11 C13 C9 -63.2(7) . . . . ?
C12 C11 C14 C10 58.8(8) . . . . ?
C13 C11 C12 C8 61.4(8) . . . . ?
C13 C11 C14 C10 -57.3(8) . . . . ?
C14 C11 C12 C8 -58.1(9) . . . . ?
C14 C11 C13 N4 -69.5(7) . . . . ?
C14 C11 C13 C9 55.2(7) . . . . ?
