#------------------------------------------------------------------------------ #$Date: 2026-05-05 10:29:50 +0100 (Tue, 05 May 2026) $ #$Revision: 305842 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/43/7064337.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_7064337 loop_ _publ_author_name 'Li, Jinwei' 'Jin, Yuling' 'Xu, Zhihuang' 'Ye, Liwang' 'Wu, Diwei' 'Yan, Kailun' 'Zhuang, Xinxin' _publ_section_title ; Mn(ii)-doped zero-dimensional hybrid Cd bromide with efficient green emission ; _journal_issue 15 _journal_name_full 'New Journal of Chemistry' _journal_page_first 6367 _journal_page_last 6371 _journal_paper_doi 10.1039/D6NJ00543H _journal_volume 50 _journal_year 2026 _chemical_formula_moiety '0.667(Br4 Cd), 0.667(C6 H16 N2 O)' _chemical_formula_sum 'C4 H10.67 Br2.67 Cd0.67 N1.33 O0.67' _chemical_formula_weight 376.16 _chemical_name_systematic C6H14N2O?CdBr4 _space_group_crystal_system orthorhombic _space_group_IT_number 61 _space_group_name_Hall '-P 2ac 2ab' _space_group_name_H-M_alt 'P b c a' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2025-07-10 _audit_creation_method ; Olex2 1.5 (compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254) ; _audit_update_record ; 2025-11-04 deposited with the CCDC. 2026-03-11 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 12 _cell_length_a 13.3903(2) _cell_length_b 13.4096(2) _cell_length_c 15.8024(2) _cell_measurement_reflns_used 10237 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 75.9060 _cell_measurement_theta_min 3.3350 _cell_volume 2837.46(7) _computing_cell_refinement 'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)' _computing_data_collection 'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)' _computing_data_reduction 'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)' _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 293(2) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.961 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w 63.00 92.00 0.50 0.87 -- 107.94 -77.00 120.00 58 2 \w 43.00 71.00 0.50 0.87 -- 107.94 -61.00 90.00 56 3 \w 84.00 111.00 0.50 0.87 -- 107.94-125.00-150.00 54 4 \w -25.00 19.00 0.50 0.22 -- 46.62 -19.00 -60.00 88 5 \w -157.00 -91.00 0.50 0.87 -- -105.00 -37.00 29.00 132 6 \w -19.00 12.00 0.50 0.22 -- -46.62 19.00 150.00 62 7 \w -70.00 -32.00 0.50 0.87 -- -105.00 61.00 30.00 76 8 \w -25.00 26.00 0.50 0.22 -- -46.62 19.00 120.00 102 9 \w -58.00 -32.00 0.50 0.87 -- -105.00 61.00 -90.00 52 10 \w -40.00 4.00 0.50 0.22 -- -46.62 37.00-174.00 88 11 \w -175.00 -83.00 0.50 0.87 -- -105.00-123.00 -32.00 184 12 \w -69.00 7.00 0.50 0.22 -- -46.62 77.00 0.00 152 13 \w -42.00 27.00 0.50 0.22 -- -46.62 38.00 -60.00 138 14 \w -26.00 28.00 0.50 0.22 -- -46.62 19.00-120.00 108 15 \w -70.00 -34.00 0.50 0.22 -- -46.62 77.00 150.00 72 16 \w -9.00 19.00 0.50 0.22 -- -46.62 19.00 -90.00 56 17 \w -33.00 26.00 0.50 0.22 -- -46.62 77.00 150.00 118 18 \w -14.00 15.00 0.50 0.22 -- 46.62 -19.00 -30.00 58 19 \w -61.00 -36.00 0.50 0.87 -- -105.00 61.00 120.00 50 20 \w -71.00 -33.00 0.50 0.87 -- -105.00 61.00 90.00 76 21 \w -66.00 -32.00 0.50 0.87 -- -105.00 61.00 0.00 68 22 \w -70.00 -34.00 0.50 0.87 -- -105.00 61.00 -60.00 72 23 \w -108.00 -75.00 0.50 0.87 -- -105.00 110.00-168.76 66 24 \w -71.00 -62.50 0.50 0.87 -- -105.00 61.00 -30.00 17 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Single source at home/near, HyPix' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0087004000 _diffrn_orient_matrix_UB_12 -0.0170280000 _diffrn_orient_matrix_UB_13 -0.0961786000 _diffrn_orient_matrix_UB_21 0.1012454000 _diffrn_orient_matrix_UB_22 0.0523037000 _diffrn_orient_matrix_UB_23 -0.0131827000 _diffrn_orient_matrix_UB_31 0.0539651000 _diffrn_orient_matrix_UB_32 -0.1008097000 _diffrn_orient_matrix_UB_33 0.0092779000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0341 _diffrn_reflns_av_unetI/netI 0.0211 _diffrn_reflns_Laue_measured_fraction_full 0.992 _diffrn_reflns_Laue_measured_fraction_max 0.961 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 16671 _diffrn_reflns_point_group_measured_fraction_full 0.992 _diffrn_reflns_point_group_measured_fraction_max 0.961 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 76.052 _diffrn_reflns_theta_min 5.444 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'PhotonJet (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 25.347 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.36392 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.43.118a (Rigaku Oxford Diffraction, 2024) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour white _exptl_crystal_density_diffrn 2.642 _exptl_crystal_description block _exptl_crystal_F_000 2096 _refine_diff_density_max 0.846 _refine_diff_density_min -1.102 _refine_diff_density_rms 0.113 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 128 _refine_ls_number_reflns 2844 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.044 _refine_ls_R_factor_all 0.0334 _refine_ls_R_factor_gt 0.0290 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0358P)^2^+6.1329P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0752 _refine_ls_wR_factor_ref 0.0785 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2489 _reflns_number_total 2844 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6nj00543h2.cif _cod_data_source_block cd19_auto _cod_depositor_comments 'Adding full bibliography for 7064336--7064337.cif.' _cod_database_code 7064337 _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. ; _cell_oxdiff_angle_alpha 90.0661(19) _cell_oxdiff_angle_beta 90.014(2) _cell_oxdiff_angle_gamma 90.0150(18) _cell_oxdiff_length_a 13.3893(3) _cell_oxdiff_length_b 13.4149(3) _cell_oxdiff_length_c 15.7974(4) _cell_oxdiff_measurement_reflns_used 10237 _cell_oxdiff_volume 2837.46(11) _diffrn_oxdiff_digest_hkl ; 01f632fce903db16f5607d7ebfa13ffd3d15fa ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H,H) groups, All N(H) groups, All N(H,H) groups At 1.5 times of: All O(H) groups 2.a Ternary CH refined with riding coordinates: N007(H007) 2.b Secondary CH2 refined with riding coordinates: N008(H00A,H00B), C009(H00C,H00D), C00A(H00E,H00F), C00B(H00G,H00H), C00C(H00I, H00J), C00D(H00K,H00L), C00E(H00M,H00N) 2.c Idealised tetrahedral OH refined as rotating group: O006(H006) ; _shelx_res_file ; TITL cd19_auto_a.res in Pbca cd19_auto.res created by SHELXL-2018/3 at 17:09:57 on 10-Jul-2025 REM Old TITL cd19_auto_a.res in Pbca REM SHELXT solution in Pbca REM R1 0.124, Rweak 0.001, Alpha 0.013, Orientation as input REM Formula found by SHELXT: C6 N3 Br4 Cd CELL 1.54184 13.3903 13.4096 15.8024 90 90 90 ZERR 12 0.0002 0.0002 0.0002 0 0 0 LATT 1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H Br Cd N O UNIT 48 128 32 8 16 8 L.S. 50 PLAN 8 CONF list 4 MORE -1 BOND $H fmap 2 53 acta REM REM REM WGHT 0.035800 6.132900 FVAR 0.10782 CD01 4 0.494326 0.880084 0.754012 11.00000 0.04703 0.04265 = 0.02824 0.00062 -0.00408 -0.00506 BR02 3 0.573789 0.820339 0.892679 11.00000 0.05107 0.05139 = 0.03067 0.00408 -0.00162 0.00668 BR03 3 0.542406 0.811249 0.605953 11.00000 0.05474 0.05218 = 0.03321 -0.00528 0.00666 -0.00878 BR04 3 0.302962 0.847514 0.749629 11.00000 0.04225 0.04917 = 0.05980 -0.00033 -0.00121 -0.00498 BR05 3 0.511557 1.073139 0.748703 11.00000 0.06654 0.03944 = 0.05573 0.00048 -0.02242 -0.00601 O006 6 0.753361 0.717954 0.534898 11.00000 0.06009 0.04191 = 0.05777 0.00080 -0.00593 0.01365 AFIX 147 H006 2 0.699429 0.736161 0.554016 11.00000 -1.50000 AFIX 0 N007 5 0.768091 0.518325 0.478530 11.00000 0.04971 0.02466 = 0.05090 0.00069 -0.01682 0.00059 AFIX 13 H007 2 0.737041 0.571291 0.444862 11.00000 -1.20000 AFIX 0 N008 5 0.678504 0.345608 0.399990 11.00000 0.06055 0.03448 = 0.04037 -0.00110 -0.00670 -0.00850 AFIX 23 H00A 2 0.706441 0.296540 0.429619 11.00000 -1.20000 H00B 2 0.638169 0.318315 0.361683 11.00000 -1.20000 AFIX 0 C009 1 0.619186 0.409919 0.457636 11.00000 0.04266 0.05825 = 0.04907 0.00695 0.00751 -0.00699 AFIX 23 H00C 2 0.570110 0.369672 0.487170 11.00000 -1.20000 H00D 2 0.583841 0.459866 0.424857 11.00000 -1.20000 AFIX 0 C00A 1 0.824269 0.451857 0.419954 11.00000 0.03791 0.04053 = 0.05238 0.00851 0.00022 0.00171 AFIX 23 H00E 2 0.858096 0.400723 0.452564 11.00000 -1.20000 H00F 2 0.874707 0.490568 0.390590 11.00000 -1.20000 AFIX 0 C00B 1 0.757380 0.403301 0.356392 11.00000 0.04456 0.04979 = 0.03659 0.00154 0.00196 -0.00069 AFIX 23 H00G 2 0.727031 0.453840 0.320793 11.00000 -1.20000 H00H 2 0.796239 0.359231 0.320543 11.00000 -1.20000 AFIX 0 C00C 1 0.686823 0.461025 0.521606 11.00000 0.06076 0.05367 = 0.03712 -0.00529 0.00492 0.00914 AFIX 23 H00I 2 0.647487 0.506041 0.556213 11.00000 -1.20000 H00J 2 0.716223 0.411273 0.558550 11.00000 -1.20000 AFIX 0 C00D 1 0.840541 0.566167 0.539407 11.00000 0.06899 0.03925 = 0.06737 -0.00590 -0.03309 0.00449 AFIX 23 H00K 2 0.866321 0.515371 0.577258 11.00000 -1.20000 H00L 2 0.896440 0.592913 0.507639 11.00000 -1.20000 AFIX 0 C00E 1 0.796307 0.646236 0.589886 11.00000 0.10232 0.03974 = 0.05388 -0.01040 -0.03092 0.00977 AFIX 23 H00M 2 0.745396 0.619153 0.627016 11.00000 -1.20000 H00N 2 0.847265 0.677394 0.624589 11.00000 -1.20000 AFIX 0 HKLF 4 REM cd19_auto_a.res in Pbca REM wR2 = 0.0785, GooF = S = 1.044, Restrained GooF = 1.044 for all data REM R1 = 0.0290 for 2489 Fo > 4sig(Fo) and 0.0334 for all 2844 data REM 128 parameters refined using 0 restraints END WGHT 0.0358 6.1328 REM Highest difference peak 0.846, deepest hole -1.102, 1-sigma level 0.113 Q1 1 0.4668 1.0603 0.7831 11.00000 0.05 0.85 Q2 1 0.5354 0.7785 0.8839 11.00000 0.05 0.85 Q3 1 0.4863 1.0724 0.7955 11.00000 0.05 0.82 Q4 1 0.4949 0.8802 0.6799 11.00000 0.05 0.74 Q5 1 0.4933 0.8811 0.8248 11.00000 0.05 0.65 Q6 1 0.5633 0.7600 0.6227 11.00000 0.05 0.61 Q7 1 0.7763 0.5597 0.5878 11.00000 0.05 0.57 Q8 1 0.5446 0.8049 0.6740 11.00000 0.05 0.51 ; _shelx_res_checksum 30858 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 2.147 _oxdiff_exptl_absorpt_empirical_full_min 0.729 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, 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 Cd01 Cd 0.49433(2) 0.88008(2) 0.75401(2) 0.03931(11) Uani 1 1 d . . . . . Br02 Br 0.57379(4) 0.82034(3) 0.89268(3) 0.04438(13) Uani 1 1 d . . . . . Br03 Br 0.54241(4) 0.81125(4) 0.60595(3) 0.04671(14) Uani 1 1 d . . . . . Br04 Br 0.30296(4) 0.84751(4) 0.74963(3) 0.05041(15) Uani 1 1 d . . . . . Br05 Br 0.51156(4) 1.07314(4) 0.74870(3) 0.05390(16) Uani 1 1 d . . . . . O006 O 0.7534(3) 0.7180(2) 0.5349(2) 0.0533(8) Uani 1 1 d . . . . . H006 H 0.699429 0.736161 0.554016 0.080 Uiso 1 1 calc R U . . . N007 N 0.7681(3) 0.5183(2) 0.4785(2) 0.0418(8) Uani 1 1 d . . . . . H007 H 0.737041 0.571291 0.444862 0.050 Uiso 1 1 calc R U . . . N008 N 0.6785(3) 0.3456(3) 0.4000(2) 0.0451(9) Uani 1 1 d . . . . . H00A H 0.706441 0.296540 0.429619 0.054 Uiso 1 1 calc R U . . . H00B H 0.638169 0.318315 0.361683 0.054 Uiso 1 1 calc R U . . . C009 C 0.6192(3) 0.4099(4) 0.4576(3) 0.0500(11) Uani 1 1 d . . . . . H00C H 0.570110 0.369672 0.487170 0.060 Uiso 1 1 calc R U . . . H00D H 0.583841 0.459866 0.424857 0.060 Uiso 1 1 calc R U . . . C00A C 0.8243(3) 0.4519(3) 0.4200(3) 0.0436(10) Uani 1 1 d . . . . . H00E H 0.858096 0.400723 0.452564 0.052 Uiso 1 1 calc R U . . . H00F H 0.874707 0.490568 0.390590 0.052 Uiso 1 1 calc R U . . . C00B C 0.7574(3) 0.4033(4) 0.3564(3) 0.0436(10) Uani 1 1 d . . . . . H00G H 0.727031 0.453840 0.320793 0.052 Uiso 1 1 calc R U . . . H00H H 0.796239 0.359231 0.320543 0.052 Uiso 1 1 calc R U . . . C00C C 0.6868(4) 0.4610(4) 0.5216(3) 0.0505(11) Uani 1 1 d . . . . . H00I H 0.647487 0.506041 0.556213 0.061 Uiso 1 1 calc R U . . . H00J H 0.716223 0.411273 0.558550 0.061 Uiso 1 1 calc R U . . . C00D C 0.8405(4) 0.5662(4) 0.5394(3) 0.0585(13) Uani 1 1 d . . . . . H00K H 0.866321 0.515371 0.577258 0.070 Uiso 1 1 calc R U . . . H00L H 0.896440 0.592913 0.507639 0.070 Uiso 1 1 calc R U . . . C00E C 0.7963(5) 0.6462(4) 0.5899(3) 0.0653(16) Uani 1 1 d . . . . . H00M H 0.745396 0.619153 0.627016 0.078 Uiso 1 1 calc R U . . . H00N H 0.847265 0.677394 0.624589 0.078 Uiso 1 1 calc R U . . . 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 Cd01 0.04703(18) 0.0427(2) 0.02824(17) 0.00062(10) -0.00408(11) -0.00506(12) Br02 0.0511(3) 0.0514(3) 0.0307(2) 0.00408(18) -0.00162(18) 0.00668(19) Br03 0.0547(3) 0.0522(3) 0.0332(2) -0.00528(19) 0.00666(19) -0.0088(2) Br04 0.0423(3) 0.0492(3) 0.0598(3) -0.0003(2) -0.00121(19) -0.0050(2) Br05 0.0665(3) 0.0394(3) 0.0557(3) 0.00048(19) -0.0224(2) -0.0060(2) O006 0.060(2) 0.0419(18) 0.058(2) 0.0008(15) -0.0059(16) 0.0137(14) N007 0.0497(19) 0.0247(17) 0.051(2) 0.0007(15) -0.0168(17) 0.0006(14) N008 0.061(2) 0.0345(18) 0.040(2) -0.0011(15) -0.0067(17) -0.0085(16) C009 0.043(2) 0.058(3) 0.049(3) 0.007(2) 0.008(2) -0.007(2) C00A 0.038(2) 0.041(2) 0.052(3) 0.0085(19) 0.0002(18) 0.0017(17) C00B 0.045(2) 0.050(2) 0.037(2) 0.0015(19) 0.0020(18) -0.0007(19) C00C 0.061(3) 0.054(3) 0.037(2) -0.005(2) 0.005(2) 0.009(2) C00D 0.069(3) 0.039(3) 0.067(3) -0.006(2) -0.033(3) 0.004(2) C00E 0.102(5) 0.040(3) 0.054(3) -0.010(2) -0.031(3) 0.010(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 '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 Br02 Cd01 Br03 123.79(2) . . ? Br02 Cd01 Br04 112.283(19) . . ? Br02 Cd01 Br05 107.565(17) . . ? Br03 Cd01 Br04 99.244(18) . . ? Br03 Cd01 Br05 107.630(19) . . ? Br04 Cd01 Br05 104.70(2) . . ? C00E O006 H006 109.5 . . ? C00A N007 H007 108.1 . . ? C00A N007 C00C 110.1(3) . . ? C00A N007 C00D 109.0(4) . . ? C00C N007 H007 108.1 . . ? C00C N007 C00D 113.3(4) . . ? C00D N007 H007 108.1 . . ? H00A N008 H00B 108.0 . . ? C009 N008 H00A 109.4 . . ? C009 N008 H00B 109.4 . . ? C00B N008 H00A 109.4 . . ? C00B N008 H00B 109.4 . . ? C00B N008 C009 111.3(3) . . ? N008 C009 H00C 109.5 . . ? N008 C009 H00D 109.5 . . ? N008 C009 C00C 110.6(4) . . ? H00C C009 H00D 108.1 . . ? C00C C009 H00C 109.5 . . ? C00C C009 H00D 109.5 . . ? N007 C00A H00E 109.2 . . ? N007 C00A H00F 109.2 . . ? N007 C00A C00B 112.1(3) . . ? H00E C00A H00F 107.9 . . ? C00B C00A H00E 109.2 . . ? C00B C00A H00F 109.2 . . ? N008 C00B C00A 110.0(3) . . ? N008 C00B H00G 109.7 . . ? N008 C00B H00H 109.7 . . ? C00A C00B H00G 109.7 . . ? C00A C00B H00H 109.7 . . ? H00G C00B H00H 108.2 . . ? N007 C00C C009 111.2(4) . . ? N007 C00C H00I 109.4 . . ? N007 C00C H00J 109.4 . . ? C009 C00C H00I 109.4 . . ? C009 C00C H00J 109.4 . . ? H00I C00C H00J 108.0 . . ? N007 C00D H00K 108.9 . . ? N007 C00D H00L 108.9 . . ? H00K C00D H00L 107.7 . . ? C00E C00D N007 113.5(4) . . ? C00E C00D H00K 108.9 . . ? C00E C00D H00L 108.9 . . ? O006 C00E C00D 109.1(4) . . ? O006 C00E H00M 109.9 . . ? O006 C00E H00N 109.9 . . ? C00D C00E H00M 109.9 . . ? C00D C00E H00N 109.9 . . ? H00M C00E H00N 108.3 . . ? 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 Cd01 Br02 2.5643(5) . ? Cd01 Br03 2.5963(5) . ? Cd01 Br04 2.6003(6) . ? Cd01 Br05 2.6004(6) . ? O006 H006 0.8200 . ? O006 C00E 1.418(6) . ? N007 H007 0.9800 . ? N007 C00A 1.489(6) . ? N007 C00C 1.496(6) . ? N007 C00D 1.509(5) . ? N008 H00A 0.8900 . ? N008 H00B 0.8900 . ? N008 C009 1.485(6) . ? N008 C00B 1.479(5) . ? C009 H00C 0.9700 . ? C009 H00D 0.9700 . ? C009 C00C 1.520(7) . ? C00A H00E 0.9700 . ? C00A H00F 0.9700 . ? C00A C00B 1.495(6) . ? C00B H00G 0.9700 . ? C00B H00H 0.9700 . ? C00C H00I 0.9700 . ? C00C H00J 0.9700 . ? C00D H00K 0.9700 . ? C00D H00L 0.9700 . ? C00D C00E 1.463(7) . ? C00E H00M 0.9700 . ? C00E H00N 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 N007 C00A C00B N008 -57.7(5) . . . . ? N007 C00D C00E O006 -55.2(6) . . . . ? N008 C009 C00C N007 55.3(5) . . . . ? C009 N008 C00B C00A 57.6(5) . . . . ? C00A N007 C00C C009 -54.7(5) . . . . ? C00A N007 C00D C00E 169.7(4) . . . . ? C00B N008 C009 C00C -56.7(5) . . . . ? C00C N007 C00A C00B 56.3(5) . . . . ? C00C N007 C00D C00E -67.4(5) . . . . ? C00D N007 C00A C00B -178.8(4) . . . . ? C00D N007 C00C C009 -177.0(4) . . . . ?