#------------------------------------------------------------------------------ #$Date: 2026-06-30 01:15:44 +0100 (Tue, 30 Jun 2026) $ #$Revision: 306678 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721174.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_7721174 loop_ _publ_author_name 'Chen, Min' 'Liu, Junhui' 'Sun, Kaiwen' 'Hu, Youcai' 'Dong, Junjie' 'Jiang, Yue' 'Li, Xintong' 'Wang, Juan' 'Guo, Fengwan' _publ_section_title ; Single- and Tri-Doping Strategies with Mn2+, Sn2+, and Pb2+ in Cadmium-Based Metal Halides for Primary-Color and Tunable White-Light Emission ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D6DT01111J _journal_year 2026 _chemical_formula_moiety 'C10 H16 N2, Br4 Cd' _chemical_formula_sum 'C10 H16 Br4 Cd N2' _chemical_formula_weight 596.29 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_creation_date 2025-09-08 _audit_creation_method ; Olex2 1.5 (compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) ; _audit_update_record ; 2025-11-13 deposited with the CCDC. 2026-06-26 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 105.038(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.1145(5) _cell_length_b 20.8578(12) _cell_length_c 10.0272(6) _cell_measurement_reflns_used 6956 _cell_measurement_temperature 223(2) _cell_measurement_theta_max 27.526 _cell_measurement_theta_min 2.319 _cell_volume 1638.99(17) _computing_cell_refinement 'SAINT V8.40B (Bruker, 2016)' _computing_data_collection 'Bruker D8 Venture diffractometer' _computing_data_reduction 'SAINT V8.40B (Bruker, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2019/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 223(2) _diffrn_detector 'Bruker PHOTON-II area detector' _diffrn_detector_area_resol_mean 7.4 _diffrn_detector_type 'CMOS-PHOTONII area detector' _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker PHOTON-II area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0506 _diffrn_reflns_av_unetI/netI 0.0467 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.993 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 14903 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.993 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.551 _diffrn_reflns_theta_min 1.953 _diffrn_source 'sealed X-ray tube' _diffrn_source_current 40.0 _diffrn_source_power 1.8 _diffrn_source_target Mo _diffrn_source_voltage 45.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 11.066 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.2304 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1502 before and 0.0700 after correction. The Ratio of minimum to maximum transmission is 0.3090. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'clear light colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 2.417 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1112 _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.1 _refine_diff_density_max 1.329 _refine_diff_density_min -1.071 _refine_diff_density_rms 0.170 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 166 _refine_ls_number_reflns 3759 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.046 _refine_ls_R_factor_all 0.0429 _refine_ls_R_factor_gt 0.0346 _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/[\s^2^(Fo^2^)+(0.0492P)^2^+1.1128P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0886 _refine_ls_wR_factor_ref 0.0937 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3192 _reflns_number_total 3759 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt01111j2.cif _cod_data_source_block sal250908 _cod_depositor_comments ; The following automatic conversions were performed: data item '_diffrn_radiation_probe' value 'X-ray' was changed to 'x-ray' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas ; _cod_database_code 7721174 _shelx_shelxl_version_number 2019/3 _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. ; _shelx_estimated_absorpt_t_max 0.404 _shelx_estimated_absorpt_t_min 0.327 _exptl_crystal_mounting_method ; Crystals were removed from the crystallisation vial and immediately coated with PDMS (polydimethylsiloxane/Dimethicone, CAS: 9006-65-9 on a glass slide. A suitable single crystal was selected and mounted on a glass fiber using vacuum silicone grease as adhesive. The glass fiber with single crystal was mounted on copper pin with solid paraffin. Operator: DJ_Tokyo. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups 2.a Secondary CH2 refined with riding coordinates: C1(H1C,H1D), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B) 2.b Aromatic/amide H refined with riding coordinates: C6(H6), C7(H7), C8(H8), C9(H9), C10(H10) ; _shelx_res_file ; TITL sal250908_a.res in P2(1)/c sal250908.res created by SHELXL-2019/3 at 09:36:58 on 08-Sep-2025 REM Old TITL sal250908 in P2(1)/c REM SHELXT solution in P2(1)/c: R1 0.128, Rweak 0.005, Alpha 0.020 REM 1.177 for 104 systematic absences, Orientation as input REM Formula found by SHELXT: C10 N2 Br5 CELL 0.71073 8.1145 20.8578 10.0272 90 105.038 90 ZERR 4 0.0005 0.0012 0.0006 0 0.002 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Br Cd N UNIT 40 64 16 4 8 L.S. 10 PLAN 2 SIZE 0.1 0.12 0.13 TEMP -50(2) CONF BOND list 4 fmap 2 MORE -1 BOND $H ACTA OMIT -2 1 13 REM REM REM WGHT 0.049200 1.112800 FVAR 0.29468 CD1 4 0.861562 0.383926 0.294504 11.00000 0.02746 0.03738 = 0.02610 0.00079 0.00816 0.00062 BR1 3 0.593347 0.385665 0.389294 11.00000 0.02415 0.05622 = 0.02945 -0.00418 0.00801 -0.00290 BR2 3 0.874686 0.288814 0.138121 11.00000 0.04227 0.03486 = 0.03460 -0.00047 0.01383 0.00370 BR3 3 0.818484 0.480743 0.118006 11.00000 0.03323 0.03157 = 0.02604 0.00123 0.00302 -0.00578 BR4 3 1.124013 0.411205 0.492395 11.00000 0.02352 0.05012 = 0.03125 0.00245 0.00525 -0.00186 N1 5 0.831346 0.441327 0.680984 11.00000 0.02600 0.03451 = 0.02734 0.00250 0.01093 -0.00427 N2 5 0.630747 0.384231 0.848894 11.00000 0.02307 0.02913 = 0.01869 -0.00179 0.00674 -0.00268 C1 1 0.712433 0.481074 0.736003 11.00000 0.03346 0.03006 = 0.03300 0.00197 0.01171 0.00132 AFIX 23 H1C 2 0.668032 0.516094 0.671533 11.00000 -1.20000 H1D 2 0.773782 0.499966 0.824441 11.00000 -1.20000 AFIX 0 C2 1 0.565610 0.440785 0.756222 11.00000 0.02501 0.02724 = 0.03345 0.00579 0.00941 0.00503 AFIX 23 H2A 2 0.491724 0.467139 0.797385 11.00000 -1.20000 H2B 2 0.497582 0.425416 0.666418 11.00000 -1.20000 AFIX 0 C3 1 0.746256 0.344867 0.785234 11.00000 0.02449 0.02735 = 0.03132 -0.00183 0.00932 0.00333 AFIX 23 H3A 2 0.788128 0.307596 0.843730 11.00000 -1.20000 H3B 2 0.682126 0.329288 0.694375 11.00000 -1.20000 AFIX 0 C4 1 0.894537 0.384608 0.770181 11.00000 0.02536 0.03657 = 0.03264 0.00317 0.01229 0.00413 AFIX 23 H4A 2 0.961079 0.398972 0.861320 11.00000 -1.20000 H4B 2 0.969083 0.358706 0.728783 11.00000 -1.20000 AFIX 0 C5 1 0.491207 0.347090 0.883193 11.00000 0.01740 0.02638 = 0.02380 0.00171 0.00280 -0.00335 C6 1 0.427693 0.370747 0.988828 11.00000 0.03054 0.03513 = 0.03224 -0.00423 0.01179 -0.00587 AFIX 43 H6 2 0.471284 0.408891 1.034479 11.00000 -1.20000 AFIX 0 C7 1 0.298693 0.337379 1.026490 11.00000 0.03177 0.04468 = 0.03429 0.00048 0.01520 -0.00477 AFIX 43 H7 2 0.252146 0.353496 1.096346 11.00000 -1.20000 AFIX 0 C8 1 0.239284 0.280918 0.961717 11.00000 0.02457 0.04445 = 0.05068 0.00350 0.01347 -0.01161 AFIX 43 H8 2 0.153737 0.257786 0.988507 11.00000 -1.20000 AFIX 0 C9 1 0.304500 0.258321 0.858257 11.00000 0.04088 0.04457 = 0.07739 -0.02164 0.02780 -0.01772 AFIX 43 H9 2 0.261608 0.219870 0.813652 11.00000 -1.20000 AFIX 0 C10 1 0.432333 0.290642 0.817347 11.00000 0.04361 0.04648 = 0.05028 -0.02153 0.02179 -0.01644 AFIX 43 H10 2 0.477376 0.274444 0.746721 11.00000 -1.20000 AFIX 0 H2 2 0.703294 0.398634 0.932205 11.00000 0.02303 H1A 2 0.910007 0.460866 0.672492 11.00000 0.01723 H1B 2 0.785512 0.420116 0.589706 11.00000 0.06672 HKLF 4 REM sal250908_a.res in P2(1)/c REM wR2 = 0.0937, GooF = S = 1.046, Restrained GooF = 1.046 for all data REM R1 = 0.0346 for 3192 Fo > 4sig(Fo) and 0.0429 for all 3759 data REM 166 parameters refined using 0 restraints END WGHT 0.0492 1.1127 REM Highest difference peak 1.329, deepest hole -1.071, 1-sigma level 0.170 Q1 1 0.7273 0.3829 0.3370 11.00000 0.05 1.33 Q2 1 0.9814 0.4121 0.5281 11.00000 0.05 0.77 ; _shelx_res_checksum 54096 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, 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 Cd1 Cd 0.86156(4) 0.38393(2) 0.29450(3) 0.03009(11) Uani 1 1 d . . . . . Br1 Br 0.59335(6) 0.38566(2) 0.38929(5) 0.03641(13) Uani 1 1 d . . . . . Br2 Br 0.87469(7) 0.28881(2) 0.13812(5) 0.03653(13) Uani 1 1 d . . . . . Br3 Br 0.81848(6) 0.48074(2) 0.11801(4) 0.03115(12) Uani 1 1 d . . . . . Br4 Br 1.12401(6) 0.41121(2) 0.49239(4) 0.03530(13) Uani 1 1 d . . . . . N1 N 0.8313(5) 0.44133(19) 0.6810(4) 0.0285(8) Uani 1 1 d . . . . . N2 N 0.6307(5) 0.38423(15) 0.8489(3) 0.0234(7) Uani 1 1 d . . . . . C1 C 0.7124(6) 0.4811(2) 0.7360(5) 0.0316(10) Uani 1 1 d . . . . . H1C H 0.668032 0.516094 0.671533 0.038 Uiso 1 1 calc R U . . . H1D H 0.773782 0.499966 0.824441 0.038 Uiso 1 1 calc R U . . . C2 C 0.5656(6) 0.44078(19) 0.7562(4) 0.0282(9) Uani 1 1 d . . . . . H2A H 0.491724 0.467139 0.797385 0.034 Uiso 1 1 calc R U . . . H2B H 0.497582 0.425416 0.666418 0.034 Uiso 1 1 calc R U . . . C3 C 0.7463(6) 0.34487(19) 0.7852(4) 0.0273(9) Uani 1 1 d . . . . . H3A H 0.788128 0.307596 0.843730 0.033 Uiso 1 1 calc R U . . . H3B H 0.682126 0.329288 0.694375 0.033 Uiso 1 1 calc R U . . . C4 C 0.8945(6) 0.3846(2) 0.7702(5) 0.0306(9) Uani 1 1 d . . . . . H4A H 0.961079 0.398972 0.861320 0.037 Uiso 1 1 calc R U . . . H4B H 0.969083 0.358706 0.728783 0.037 Uiso 1 1 calc R U . . . C5 C 0.4912(5) 0.34709(18) 0.8832(4) 0.0230(8) Uani 1 1 d . . . . . C6 C 0.4277(6) 0.3707(2) 0.9888(5) 0.0320(9) Uani 1 1 d . . . . . H6 H 0.471284 0.408891 1.034479 0.038 Uiso 1 1 calc R U . . . C7 C 0.2987(6) 0.3374(2) 1.0265(5) 0.0357(10) Uani 1 1 d . . . . . H7 H 0.252146 0.353496 1.096346 0.043 Uiso 1 1 calc R U . . . C8 C 0.2393(6) 0.2809(2) 0.9617(5) 0.0392(11) Uani 1 1 d . . . . . H8 H 0.153737 0.257786 0.988507 0.047 Uiso 1 1 calc R U . . . C9 C 0.3045(7) 0.2583(3) 0.8583(6) 0.0520(14) Uani 1 1 d . . . . . H9 H 0.261608 0.219870 0.813652 0.062 Uiso 1 1 calc R U . . . C10 C 0.4323(7) 0.2906(2) 0.8173(5) 0.0450(13) Uani 1 1 d . . . . . H10 H 0.477376 0.274444 0.746721 0.054 Uiso 1 1 calc R U . . . H2 H 0.703(6) 0.399(2) 0.932(5) 0.023(11) Uiso 1 1 d . . . . . H1A H 0.910(6) 0.461(2) 0.672(4) 0.017(11) Uiso 1 1 d . . . . . H1B H 0.786(9) 0.420(3) 0.590(7) 0.067(19) Uiso 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cd1 0.02746(19) 0.03738(19) 0.02610(17) 0.00079(11) 0.00816(14) 0.00062(13) Br1 0.0242(2) 0.0562(3) 0.0295(2) -0.00418(18) 0.00801(19) -0.00290(19) Br2 0.0423(3) 0.0349(2) 0.0346(2) -0.00047(17) 0.0138(2) 0.0037(2) Br3 0.0332(3) 0.0316(2) 0.0260(2) 0.00123(15) 0.00302(18) -0.00578(18) Br4 0.0235(2) 0.0501(3) 0.0312(2) 0.00245(18) 0.00525(19) -0.00186(19) N1 0.026(2) 0.035(2) 0.0273(18) 0.0025(14) 0.0109(16) -0.0043(17) N2 0.0231(18) 0.0291(18) 0.0187(15) -0.0018(12) 0.0067(14) -0.0027(14) C1 0.033(3) 0.030(2) 0.033(2) 0.0020(17) 0.012(2) 0.0013(19) C2 0.025(2) 0.027(2) 0.033(2) 0.0058(16) 0.0094(18) 0.0050(17) C3 0.024(2) 0.027(2) 0.031(2) -0.0018(16) 0.0093(18) 0.0033(17) C4 0.025(2) 0.037(2) 0.033(2) 0.0032(16) 0.0123(19) 0.0041(18) C5 0.0174(19) 0.0264(19) 0.0238(18) 0.0017(14) 0.0028(16) -0.0033(15) C6 0.031(2) 0.035(2) 0.032(2) -0.0042(17) 0.0118(19) -0.0059(19) C7 0.032(3) 0.045(3) 0.034(2) 0.0005(19) 0.015(2) -0.005(2) C8 0.025(2) 0.044(3) 0.051(3) 0.004(2) 0.013(2) -0.012(2) C9 0.041(3) 0.045(3) 0.077(4) -0.022(3) 0.028(3) -0.018(2) C10 0.044(3) 0.046(3) 0.050(3) -0.022(2) 0.022(3) -0.016(2) 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' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cd Cd -0.8075 1.2024 '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' 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 Br1 Cd1 Br3 104.874(19) . . ? Br2 Cd1 Br1 114.19(2) . . ? Br2 Cd1 Br3 101.642(17) . . ? Br2 Cd1 Br4 119.27(2) . . ? Br4 Cd1 Br1 108.682(18) . . ? Br4 Cd1 Br3 106.647(18) . . ? C1 N1 C4 112.1(3) . . ? C1 N1 H1A 112(3) . . ? C1 N1 H1B 118(4) . . ? C4 N1 H1A 108(3) . . ? C4 N1 H1B 101(3) . . ? H1A N1 H1B 105(5) . . ? C2 N2 H2 110(3) . . ? C3 N2 C2 108.8(3) . . ? C3 N2 H2 104(3) . . ? C5 N2 C2 112.6(3) . . ? C5 N2 C3 114.2(3) . . ? C5 N2 H2 108(3) . . ? N1 C1 H1C 109.6 . . ? N1 C1 H1D 109.6 . . ? N1 C1 C2 110.5(4) . . ? H1C C1 H1D 108.1 . . ? C2 C1 H1C 109.6 . . ? C2 C1 H1D 109.6 . . ? N2 C2 C1 110.7(3) . . ? N2 C2 H2A 109.5 . . ? N2 C2 H2B 109.5 . . ? C1 C2 H2A 109.5 . . ? C1 C2 H2B 109.5 . . ? H2A C2 H2B 108.1 . . ? N2 C3 H3A 109.6 . . ? N2 C3 H3B 109.6 . . ? H3A C3 H3B 108.1 . . ? C4 C3 N2 110.2(3) . . ? C4 C3 H3A 109.6 . . ? C4 C3 H3B 109.6 . . ? N1 C4 C3 109.8(4) . . ? N1 C4 H4A 109.7 . . ? N1 C4 H4B 109.7 . . ? C3 C4 H4A 109.7 . . ? C3 C4 H4B 109.7 . . ? H4A C4 H4B 108.2 . . ? C6 C5 N2 116.7(3) . . ? C10 C5 N2 121.8(4) . . ? C10 C5 C6 121.4(4) . . ? C5 C6 H6 120.5 . . ? C5 C6 C7 119.1(4) . . ? C7 C6 H6 120.5 . . ? C6 C7 H7 120.0 . . ? C8 C7 C6 119.9(4) . . ? C8 C7 H7 120.0 . . ? C7 C8 H8 120.0 . . ? C9 C8 C7 119.9(5) . . ? C9 C8 H8 120.0 . . ? C8 C9 H9 119.2 . . ? C8 C9 C10 121.6(5) . . ? C10 C9 H9 119.2 . . ? C5 C10 C9 117.9(5) . . ? C5 C10 H10 121.0 . . ? C9 C10 H10 121.0 . . ? 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 Cd1 Br1 2.5913(6) . ? Cd1 Br2 2.5480(5) . ? Cd1 Br3 2.6479(5) . ? Cd1 Br4 2.5698(6) . ? N1 C1 1.483(6) . ? N1 C4 1.491(5) . ? N1 H1A 0.78(5) . ? N1 H1B 1.00(6) . ? N2 C2 1.510(5) . ? N2 C3 1.507(5) . ? N2 C5 1.484(5) . ? N2 H2 0.94(5) . ? C1 H1C 0.9800 . ? C1 H1D 0.9800 . ? C1 C2 1.514(6) . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 C4 1.501(6) . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C5 C6 1.384(6) . ? C5 C10 1.374(6) . ? C6 H6 0.9400 . ? C6 C7 1.388(6) . ? C7 H7 0.9400 . ? C7 C8 1.371(7) . ? C8 H8 0.9400 . ? C8 C9 1.365(7) . ? C9 H9 0.9400 . ? C9 C10 1.385(7) . ? C10 H10 0.9400 . ? 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 C2 N2 56.0(5) . . . . ? N2 C3 C4 N1 -59.4(4) . . . . ? N2 C5 C6 C7 -179.1(4) . . . . ? N2 C5 C10 C9 178.5(5) . . . . ? C1 N1 C4 C3 57.2(5) . . . . ? C2 N2 C3 C4 60.1(4) . . . . ? C2 N2 C5 C6 -81.6(5) . . . . ? C2 N2 C5 C10 100.9(5) . . . . ? C3 N2 C2 C1 -58.3(4) . . . . ? C3 N2 C5 C6 153.7(4) . . . . ? C3 N2 C5 C10 -23.7(6) . . . . ? C4 N1 C1 C2 -55.5(5) . . . . ? C5 N2 C2 C1 174.2(3) . . . . ? C5 N2 C3 C4 -173.2(3) . . . . ? C5 C6 C7 C8 1.7(7) . . . . ? C6 C5 C10 C9 1.1(8) . . . . ? C6 C7 C8 C9 -1.4(8) . . . . ? C7 C8 C9 C10 0.9(9) . . . . ? C8 C9 C10 C5 -0.8(9) . . . . ? C10 C5 C6 C7 -1.6(7) . . . . ?