#------------------------------------------------------------------------------
#$Date: 2020-03-04 04:39:04 +0200 (Wed, 04 Mar 2020) $
#$Revision: 248722 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/00/7240020.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_7240020
loop_
_publ_author_name
'Wellm, Carsten'
'Neumann, Tristan'
'Ceglarska, Magdalena'
'Gallo, Gianpiero'
'Rams, Michał'
'Dinnebier, Robert E.'
'Nather, Christian'
_publ_section_title
;
 New isomeric Ni(NCS)2 coordination compounds: crystal structures,
 magnetic properties as well as ex situ and in situ investigations on
 their synthesis and transition behaviour
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00181C
_journal_year                    2020
_chemical_formula_moiety         'C16 H18 N4 Ni S2'
_chemical_formula_sum            'C16 H18 N4 Ni S2'
_chemical_formula_weight         389.17
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-01-28 deposited with the CCDC.	2020-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                106.440(4)
_cell_angle_beta                 94.390(4)
_cell_angle_gamma                111.050(4)
_cell_formula_units_Z            4
_cell_length_a                   10.1030(6)
_cell_length_b                   11.2150(6)
_cell_length_c                   18.5450(9)
_cell_measurement_reflns_used    17026
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.044
_cell_measurement_theta_min      2.004
_cell_volume                     1843.20(19)
_computing_cell_refinement       'X-Area (STOE, 2010)'
_computing_data_collection       'X-Area (STOE, 2010)'
_computing_data_reduction        'X-Area (STOE, 2010)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17026
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.044
_diffrn_reflns_theta_min         2.004
_exptl_absorpt_coefficient_mu    1.282
_exptl_absorpt_correction_T_max  0.8859
_exptl_absorpt_correction_T_min  0.7428
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Shape and X-Red 32 (STOE, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.1332
_exptl_crystal_size_mid          0.0824
_exptl_crystal_size_min          0.0612
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         7957
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0572P)²+0.1279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0928
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6573
_reflns_number_total             7957
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00181c2.cif
_cod_data_source_block           cw1246
_cod_original_cell_volume        1843.20(18)
_cod_database_code               7240020
_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.
;
loop_
_space_group_symop_operation_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_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
Ni1 Ni 0.80148(3) 0.11071(3) 0.05038(2) 0.02762(8) Uani 1 1 d . . . . .
N1 N 0.9854(2) 0.14492(18) 0.00759(11) 0.0326(4) Uani 1 1 d . . . . .
C1 C 1.0865(2) 0.1380(2) -0.01563(12) 0.0296(4) Uani 1 1 d . . . . .
S1 S 1.22915(6) 0.12638(6) -0.04861(4) 0.03995(14) Uani 1 1 d . . . . .
N2 N 0.61018(19) 0.06338(19) 0.08620(10) 0.0313(4) Uani 1 1 d . . . . .
C2 C 0.4893(2) 0.0316(2) 0.08897(11) 0.0282(4) Uani 1 1 d . . . . .
S2 S 0.31696(6) -0.01422(6) 0.09196(3) 0.03663(13) Uani 1 1 d . . . . .
N11 N 0.8009(2) 0.29913(18) 0.05375(11) 0.0319(4) Uani 1 1 d . . . . .
C11 C 0.9230(3) 0.4110(2) 0.08008(13) 0.0344(5) Uani 1 1 d . . . . .
H11 H 1.010078 0.401913 0.094773 0.041 Uiso 1 1 calc R U . . .
C12 C 0.9300(3) 0.5402(2) 0.08725(14) 0.0407(5) Uani 1 1 d . . . . .
C13 C 0.8013(3) 0.5507(3) 0.06453(16) 0.0476(6) Uani 1 1 d . . . . .
H13 H 0.800206 0.636558 0.068230 0.057 Uiso 1 1 calc R U . . .
C14 C 0.6753(3) 0.4352(3) 0.03660(17) 0.0475(6) Uani 1 1 d . . . . .
H14 H 0.586947 0.440903 0.020339 0.057 Uiso 1 1 calc R U . . .
C15 C 0.6781(3) 0.3119(3) 0.03239(14) 0.0371(5) Uani 1 1 d . . . . .
H15 H 0.590381 0.233144 0.013774 0.045 Uiso 1 1 calc R U . . .
C16 C 1.0701(3) 0.6610(3) 0.11938(17) 0.0532(7) Uani 1 1 d . . . . .
H16A H 1.150751 0.631411 0.111642 0.064 Uiso 1 1 calc R U . . .
H16B H 1.076043 0.724319 0.090626 0.064 Uiso 1 1 calc R U . . .
C17 C 1.0883(6) 0.7333(6) 0.2012(3) 0.142(3) Uani 1 1 d . . . . .
H17A H 1.181768 0.811140 0.218828 0.213 Uiso 1 1 calc R U . . .
H17B H 1.010180 0.764985 0.209298 0.213 Uiso 1 1 calc R U . . .
H17C H 1.084947 0.672005 0.230331 0.213 Uiso 1 1 calc R U . . .
N21 N 0.9236(2) 0.19543(19) 0.16204(11) 0.0331(4) Uani 1 1 d . . . . .
C21 C 0.8872(3) 0.2761(3) 0.21761(14) 0.0417(5) Uani 1 1 d . . . . .
H21 H 0.797903 0.283829 0.206535 0.050 Uiso 1 1 calc R U . . .
C22 C 0.9714(3) 0.3486(3) 0.29005(16) 0.0512(6) Uani 1 1 d . . . . .
C23 C 1.0994(3) 0.3338(3) 0.30591(17) 0.0547(7) Uani 1 1 d . . . . .
H23 H 1.160737 0.381866 0.355120 0.066 Uiso 1 1 calc R U . . .
C24 C 1.1373(3) 0.2490(3) 0.25004(17) 0.0531(7) Uani 1 1 d . . . . .
H24 H 1.224383 0.236984 0.260420 0.064 Uiso 1 1 calc R U . . .
C25 C 1.0474(3) 0.1816(3) 0.17868(15) 0.0416(5) Uani 1 1 d . . . . .
H25 H 1.074286 0.123523 0.140117 0.050 Uiso 1 1 calc R U . . .
C26 C 0.9243(4) 0.4442(5) 0.34964(19) 0.0834(13) Uani 1 1 d . . . . .
H26A H 1.003626 0.535614 0.370415 0.100 Uiso 1 1 calc R U . . .
H26B H 0.838821 0.452255 0.325090 0.100 Uiso 1 1 calc R U . . .
C27 C 0.8892(7) 0.3902(8) 0.4108(3) 0.134(2) Uani 1 1 d . . . . .
H27A H 0.859118 0.450561 0.448955 0.201 Uiso 1 1 calc R U . . .
H27B H 0.810114 0.300145 0.389922 0.201 Uiso 1 1 calc R U . . .
H27C H 0.974454 0.383269 0.435119 0.201 Uiso 1 1 calc R U . . .
Ni2 Ni 0.500000 0.500000 0.500000 0.02796(9) Uani 1 2 d S . P . .
Ni3 Ni 0.500000 0.000000 0.500000 0.03085(10) Uani 1 2 d S . P . .
N3 N 0.3771(2) 0.09347(19) 0.46837(12) 0.0350(4) Uani 1 1 d . . . . .
C3 C 0.3311(2) 0.1747(2) 0.47058(12) 0.0304(4) Uani 1 1 d . . . . .
S3 S 0.26923(6) 0.29292(6) 0.47458(4) 0.03705(13) Uani 1 1 d . . . . .
N4 N 0.6259(2) 0.40447(18) 0.52473(11) 0.0327(4) Uani 1 1 d . . . . .
C4 C 0.6628(2) 0.3290(2) 0.54283(12) 0.0300(4) Uani 1 1 d . . . . .
S4 S 0.71413(7) 0.22191(6) 0.56926(4) 0.04174(15) Uani 1 1 d . . . . .
N31 N 0.4832(2) 0.56067(19) 0.61693(10) 0.0325(4) Uani 1 1 d . . . . .
C31 C 0.4765(3) 0.4799(2) 0.65939(14) 0.0390(5) Uani 1 1 d . . . . .
H31 H 0.474794 0.392564 0.634769 0.047 Uiso 1 1 calc R U . . .
C32 C 0.4718(3) 0.5161(3) 0.73654(14) 0.0428(5) Uani 1 1 d . . . . .
C33 C 0.4729(3) 0.6436(3) 0.77131(14) 0.0444(6) Uani 1 1 d . . . . .
H33 H 0.470698 0.673305 0.824353 0.053 Uiso 1 1 calc R U . . .
C34 C 0.4772(3) 0.7265(2) 0.72859(14) 0.0404(5) Uani 1 1 d . . . . .
H34 H 0.476267 0.813288 0.751598 0.048 Uiso 1 1 calc R U . . .
C35 C 0.4830(3) 0.6825(2) 0.65214(13) 0.0342(5) Uani 1 1 d . . . . .
H35 H 0.487026 0.741003 0.623229 0.041 Uiso 1 1 calc R U . . .
C36 C 0.4702(4) 0.4210(3) 0.78015(18) 0.0649(9) Uani 1 1 d . . . . .
H36A H 0.395410 0.416768 0.811991 0.078 Uiso 1 1 calc R U . . .
H36B H 0.443417 0.328902 0.743194 0.078 Uiso 1 1 calc R U . . .
C37 C 0.6137(7) 0.4639(6) 0.8309(3) 0.125(2) Uani 1 1 d . . . . .
H37A H 0.607126 0.399145 0.857931 0.188 Uiso 1 1 calc R U . . .
H37B H 0.687798 0.466414 0.799555 0.188 Uiso 1 1 calc R U . . .
H37C H 0.639786 0.554290 0.868359 0.188 Uiso 1 1 calc R U . . .
N41 N 0.5827(2) -0.0120(2) 0.39801(12) 0.0383(4) Uani 1 1 d . . . . .
C41 C 0.7177(3) -0.0026(3) 0.39741(16) 0.0436(6) Uani 1 1 d . . . . .
H41 H 0.777674 0.017566 0.444957 0.052 Uiso 1 1 calc R U . . .
C42 C 0.7770(3) -0.0204(3) 0.33187(17) 0.0498(6) Uani 1 1 d . . . . .
C43 C 0.6887(4) -0.0453(3) 0.26347(17) 0.0558(7) Uani 1 1 d . . . . .
H43 H 0.724312 -0.056218 0.217118 0.067 Uiso 1 1 calc R U . . .
C44 C 0.5489(4) -0.0543(3) 0.26341(16) 0.0547(7) Uani 1 1 d . . . . .
H44 H 0.487658 -0.071444 0.216918 0.066 Uiso 1 1 calc R U . . .
C45 C 0.4985(3) -0.0382(3) 0.33088(15) 0.0465(6) Uani 1 1 d . . . . .
H45 H 0.401625 -0.045838 0.330037 0.056 Uiso 1 1 calc R U . . .
C46 C 0.9299(4) -0.0128(4) 0.3377(2) 0.0701(9) Uani 1 1 d . . . . .
H46A H 0.953933 -0.028172 0.286045 0.084 Uiso 1 1 calc R U . . .
H46B H 0.997133 0.079460 0.370725 0.084 Uiso 1 1 calc R U . . .
C47 C 0.9526(5) -0.1138(6) 0.3699(3) 0.0923(14) Uani 1 1 d . . . . .
H47A H 1.053403 -0.103948 0.372273 0.138 Uiso 1 1 calc R U . . .
H47B H 0.931315 -0.097904 0.421615 0.138 Uiso 1 1 calc R U . . .
H47C H 0.888084 -0.205615 0.336873 0.138 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 0.0033 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
N1 Ni1 N2 175.64(8) . . ?
N1 Ni1 N21 90.29(8) . . ?
N2 Ni1 N21 93.28(7) . . ?
N1 Ni1 N11 92.71(7) . . ?
N2 Ni1 N11 89.75(7) . . ?
N21 Ni1 N11 90.84(7) . . ?
N1 Ni1 S1 93.98(5) . 2_755 ?
N2 Ni1 S1 83.48(5) . 2_755 ?
N21 Ni1 S1 90.78(6) . 2_755 ?
N11 Ni1 S1 173.12(5) . 2_755 ?
N1 Ni1 S2 82.36(6) . 2_655 ?
N2 Ni1 S2 94.07(5) . 2_655 ?
N21 Ni1 S2 172.65(5) . 2_655 ?
N11 Ni1 S2 89.32(5) . 2_655 ?
S1 Ni1 S2 89.92(2) 2_755 2_655 ?
C1 N1 Ni1 165.52(17) . . ?
N1 C1 S1 179.31(19) . . ?
C1 S1 Ni1 101.16(7) . 2_755 ?
C2 N2 Ni1 163.98(17) . . ?
N2 C2 S2 179.42(18) . . ?
C2 S2 Ni1 102.14(7) . 2_655 ?
C11 N11 C15 118.1(2) . . ?
C11 N11 Ni1 120.48(15) . . ?
C15 N11 Ni1 121.38(16) . . ?
N11 C11 C12 123.8(2) . . ?
C11 C12 C13 117.0(2) . . ?
C11 C12 C16 120.6(2) . . ?
C13 C12 C16 122.3(2) . . ?
C14 C13 C12 119.3(2) . . ?
C15 C14 C13 119.7(3) . . ?
N11 C15 C14 122.0(2) . . ?
C17 C16 C12 113.4(3) . . ?
C21 N21 C25 117.7(2) . . ?
C21 N21 Ni1 120.55(16) . . ?
C25 N21 Ni1 121.41(17) . . ?
N21 C21 C22 124.0(2) . . ?
C21 C22 C23 117.4(3) . . ?
C21 C22 C26 120.6(3) . . ?
C23 C22 C26 122.1(3) . . ?
C24 C23 C22 119.6(3) . . ?
C23 C24 C25 119.2(3) . . ?
N21 C25 C24 122.1(3) . . ?
C27 C26 C22 109.0(4) . . ?
N4 Ni2 N4 180.00(11) 2_666 . ?
N4 Ni2 N31 89.51(7) 2_666 2_666 ?
N4 Ni2 N31 90.49(7) . 2_666 ?
N4 Ni2 N31 90.49(7) 2_666 . ?
N4 Ni2 N31 89.51(7) . . ?
N31 Ni2 N31 180.0 2_666 . ?
N4 Ni2 S3 92.71(5) 2_666 2_666 ?
N4 Ni2 S3 87.29(5) . 2_666 ?
N31 Ni2 S3 88.73(5) 2_666 2_666 ?
N31 Ni2 S3 91.27(5) . 2_666 ?
N4 Ni2 S3 87.29(5) 2_666 . ?
N4 Ni2 S3 92.71(5) . . ?
N31 Ni2 S3 91.27(5) 2_666 . ?
N31 Ni2 S3 88.73(5) . . ?
S3 Ni2 S3 180.0 2_666 . ?
N3 Ni3 N3 180.0 2_656 . ?
N3 Ni3 N41 90.62(8) 2_656 2_656 ?
N3 Ni3 N41 89.38(8) . 2_656 ?
N3 Ni3 N41 89.38(8) 2_656 . ?
N3 Ni3 N41 90.62(8) . . ?
N41 Ni3 N41 180.0 2_656 . ?
N3 Ni3 S4 86.85(6) 2_656 . ?
N3 Ni3 S4 93.15(6) . . ?
N41 Ni3 S4 90.14(6) 2_656 . ?
N41 Ni3 S4 89.86(6) . . ?
N3 Ni3 S4 93.15(6) 2_656 2_656 ?
N3 Ni3 S4 86.85(6) . 2_656 ?
N41 Ni3 S4 89.86(6) 2_656 2_656 ?
N41 Ni3 S4 90.14(6) . 2_656 ?
S4 Ni3 S4 180.0 . 2_656 ?
C3 N3 Ni3 159.94(19) . . ?
N3 C3 S3 178.7(2) . . ?
C3 S3 Ni2 101.85(8) . . ?
C4 N4 Ni2 161.46(18) . . ?
N4 C4 S4 179.3(2) . . ?
C4 S4 Ni3 101.21(8) . . ?
C35 N31 C31 117.2(2) . . ?
C35 N31 Ni2 121.30(14) . . ?
C31 N31 Ni2 121.45(16) . . ?
N31 C31 C32 124.1(2) . . ?
C31 C32 C33 117.1(2) . . ?
C31 C32 C36 120.4(2) . . ?
C33 C32 C36 122.5(2) . . ?
C34 C33 C32 119.6(2) . . ?
C33 C34 C35 119.3(2) . . ?
N31 C35 C34 122.6(2) . . ?
C37 C36 C32 112.6(3) . . ?
C41 N41 C45 117.8(2) . . ?
C41 N41 Ni3 120.64(17) . . ?
C45 N41 Ni3 121.41(18) . . ?
N41 C41 C42 124.4(3) . . ?
C43 C42 C41 116.7(3) . . ?
C43 C42 C46 123.6(3) . . ?
C41 C42 C46 119.7(3) . . ?
C44 C43 C42 119.4(3) . . ?
C45 C44 C43 119.8(3) . . ?
N41 C45 C44 121.8(3) . . ?
C47 C46 C42 113.3(3) . . ?
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
Ni1 N1 2.0288(18) . ?
Ni1 N2 2.0292(18) . ?
Ni1 N21 2.0894(19) . ?
Ni1 N11 2.0984(18) . ?
Ni1 S1 2.5544(6) 2_755 ?
Ni1 S2 2.5574(7) 2_655 ?
N1 C1 1.157(3) . ?
C1 S1 1.641(2) . ?
N2 C2 1.152(3) . ?
C2 S2 1.640(2) . ?
N11 C11 1.335(3) . ?
N11 C15 1.342(3) . ?
C11 C12 1.392(3) . ?
C12 C13 1.392(4) . ?
C12 C16 1.494(4) . ?
C13 C14 1.378(4) . ?
C14 C15 1.374(3) . ?
C16 C17 1.466(5) . ?
N21 C21 1.336(3) . ?
N21 C25 1.339(3) . ?
C21 C22 1.378(4) . ?
C22 C23 1.382(4) . ?
C22 C26 1.540(5) . ?
C23 C24 1.375(5) . ?
C24 C25 1.380(4) . ?
C26 C27 1.441(6) . ?
Ni2 N4 2.0356(19) 2_666 ?
Ni2 N4 2.0356(19) . ?
Ni2 N31 2.1210(18) 2_666 ?
Ni2 N31 2.1210(18) . ?
Ni2 S3 2.5246(6) 2_666 ?
Ni2 S3 2.5247(6) . ?
Ni3 N3 2.0387(19) 2_656 ?
Ni3 N3 2.0388(19) . ?
Ni3 N41 2.115(2) 2_656 ?
Ni3 N41 2.115(2) . ?
Ni3 S4 2.5340(6) . ?
Ni3 S4 2.5340(6) 2_656 ?
N3 C3 1.154(3) . ?
C3 S3 1.644(2) . ?
N4 C4 1.157(3) . ?
C4 S4 1.641(2) . ?
N31 C35 1.338(3) . ?
N31 C31 1.346(3) . ?
C31 C32 1.382(3) . ?
C32 C33 1.387(4) . ?
C32 C36 1.507(4) . ?
C33 C34 1.374(4) . ?
C34 C35 1.376(3) . ?
C36 C37 1.501(7) . ?
N41 C41 1.331(3) . ?
N41 C45 1.346(3) . ?
C41 C42 1.391(4) . ?
C42 C43 1.389(5) . ?
C42 C46 1.510(5) . ?
C43 C44 1.379(5) . ?
C44 C45 1.376(4) . ?
C46 C47 1.496(6) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C35 H35 N4 0.95 2.67 3.128(3) 110.1 2_666 yes
C45 H45 N3 0.95 2.68 3.136(4) 110.0 . yes
