#------------------------------------------------------------------------------ #$Date: 2026-05-05 10:29:50 +0100 (Tue, 05 May 2026) $ #$Revision: 305842 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/43/7064336.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_7064336 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 Cd0.82 Mn0.18), 0.667(C6 H16 N2 O)' _chemical_formula_sum 'C4 H10.67 Br2.67 Cd0.55 Mn0.12 N1.33 O0.67' _chemical_formula_weight 369.27 _chemical_name_systematic 30%Mn: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 2025-11-04 _audit_creation_method ; Olex2 1.5 (compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314) ; _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 13.3857(4) _cell_length_b 13.4080(3) _cell_length_c 15.7779(4) _cell_measurement_reflns_used 4517 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 76.2060 _cell_measurement_theta_min 5.4140 _cell_volume 2831.75(13) _computing_cell_refinement 'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)' _computing_data_collection 'CrysAlisPro system (CCD 43.118a 64-bit (release 27-03-2024))' _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 0.966 _diffrn_measured_fraction_theta_max 0.928 _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 98.00 130.00 0.50 1.18 -- 107.94 -84.00 29.00 64 2 \w 35.00 84.00 0.50 1.18 -- 107.94 -84.00 29.00 98 3 \w 35.00 69.00 0.50 1.18 -- 107.94 -61.00-180.00 68 4 \w 93.00 169.00 0.50 1.18 -- 107.94 30.00-180.00 152 5 \w 103.00 174.00 0.50 1.18 -- 107.94 60.00 36.00 142 6 \w -29.00 19.00 0.50 0.29 -- 46.62 -19.00 -90.00 96 7 \w -13.00 13.00 0.50 0.29 -- -46.62 19.00-180.00 52 8 \w -65.00 -33.00 0.50 1.18 -- -105.00 61.00-120.00 64 9 \w -70.00 -44.00 0.50 1.18 -- -105.00 61.00 -90.00 52 10 \w -55.00 23.00 0.50 0.29 -- -46.62 60.00 36.00 156 11 \w -63.00 -38.00 0.50 1.18 -- -105.00 61.00 90.00 50 ; _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 0.0004812000 _diffrn_orient_matrix_UB_12 -0.0908110000 _diffrn_orient_matrix_UB_13 0.0598654000 _diffrn_orient_matrix_UB_21 -0.1017808000 _diffrn_orient_matrix_UB_22 -0.0331382000 _diffrn_orient_matrix_UB_23 -0.0357423000 _diffrn_orient_matrix_UB_31 0.0536735000 _diffrn_orient_matrix_UB_32 -0.0621927000 _diffrn_orient_matrix_UB_33 -0.0683230000 _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 0.0336 _diffrn_reflns_av_unetI/netI 0.0358 _diffrn_reflns_Laue_measured_fraction_full 0.966 _diffrn_reflns_Laue_measured_fraction_max 0.928 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 8553 _diffrn_reflns_point_group_measured_fraction_full 0.966 _diffrn_reflns_point_group_measured_fraction_max 0.928 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 76.728 _diffrn_reflns_theta_min 5.447 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'PhotonJet (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 24.538 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.52871 _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 green _exptl_crystal_density_diffrn 2.598 _exptl_crystal_description block _exptl_crystal_F_000 2063 _exptl_crystal_preparation Luminescent _refine_diff_density_max 1.025 _refine_diff_density_min -0.865 _refine_diff_density_rms 0.130 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 128 _refine_ls_number_reflns 2764 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.033 _refine_ls_R_factor_all 0.0439 _refine_ls_R_factor_gt 0.0354 _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^)+(0.0473P)^2^+6.6116P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0939 _refine_ls_wR_factor_ref 0.1003 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2264 _reflns_number_total 2764 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6nj00543h2.cif _cod_data_source_block cd64_auto _cod_depositor_comments 'Adding full bibliography for 7064336--7064337.cif.' _cod_database_code 7064336 _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 89.985(3) _cell_oxdiff_angle_beta 89.998(3) _cell_oxdiff_angle_gamma 89.961(3) _cell_oxdiff_length_a 13.3884(5) _cell_oxdiff_length_b 13.4024(5) _cell_oxdiff_length_c 15.7814(5) _cell_oxdiff_measurement_reflns_used 4517 _cell_oxdiff_volume 2831.76(17) _diffrn_oxdiff_digest_hkl ; 01762440d9f6b4ab74ced00b78b632007caf24 ; _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. Shared sites {Cd01, Mn01} 3. Uiso/Uaniso restraints and constraints Uanis(Cd01) = Uanis(Mn01) 4. Others Fixed Sof: Cd01(0.82) Mn01(0.18) 5.a Ternary CH refined with riding coordinates: N007(H007) 5.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) 5.c Idealised tetrahedral OH refined as rotating group: O006(H006) ; _shelx_res_file ; TITL cd64_auto_a.res in Pbca cd64_auto.res created by SHELXL-2018/3 at 14:10:21 on 04-Nov-2025 REM Old TITL cd64_auto in Pbca REM SHELXT solution in Pbca REM R1 0.149, Rweak 0.002, Alpha 0.015, Orientation as input REM Formula found by SHELXT: C7 N2 Br5 CELL 1.54184 13.3857 13.408 15.7779 90 90 90 ZERR 12 0.0004 0.0003 0.0004 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 Mn N O UNIT 48 128 32 6.56 1.44 16 8 EADP Cd01 Mn01 EXYZ Cd01 Mn01 L.S. 50 PLAN 8 CONF BOND $H list 4 MORE -1 fmap 2 53 acta REM REM REM WGHT 0.047300 6.611600 FVAR 0.11317 PART 1 CD01 4 0.494545 0.880004 0.753791 10.82000 0.04814 0.04209 = 0.02487 0.00070 -0.00399 -0.00476 PART 0 BR02 3 0.542778 0.811148 0.606577 11.00000 0.05688 0.05157 = 0.02999 -0.00493 0.00655 -0.00846 BR03 3 0.573553 0.820504 0.891845 11.00000 0.05372 0.05081 = 0.02722 0.00384 -0.00120 0.00698 BR04 3 0.304211 0.847672 0.749573 11.00000 0.04537 0.04773 = 0.05467 -0.00029 -0.00090 -0.00532 BR05 3 0.511679 1.071844 0.748527 11.00000 0.06795 0.04001 = 0.05115 0.00065 -0.02231 -0.00662 O006 7 0.753248 0.718006 0.534119 11.00000 0.06697 0.04190 = 0.05231 -0.00056 -0.00736 0.01587 AFIX 147 H006 2 0.704320 0.743622 0.556573 11.00000 -1.50000 AFIX 0 N007 6 0.768561 0.518063 0.478364 11.00000 0.04944 0.02703 = 0.04479 -0.00055 -0.01605 0.00404 AFIX 13 H007 2 0.737334 0.570913 0.444614 11.00000 -1.20000 AFIX 0 N008 6 0.678574 0.345440 0.399812 11.00000 0.06079 0.03184 = 0.03678 -0.00014 -0.00726 -0.01072 AFIX 23 H00A 2 0.706479 0.296107 0.429204 11.00000 -1.20000 H00B 2 0.638166 0.318408 0.361354 11.00000 -1.20000 AFIX 0 C009 1 0.618729 0.409343 0.458347 11.00000 0.04631 0.06130 = 0.04031 0.00685 0.00777 -0.00766 AFIX 23 H00C 2 0.570326 0.368559 0.488217 11.00000 -1.20000 H00D 2 0.582605 0.459083 0.425887 11.00000 -1.20000 AFIX 0 C00A 1 0.756912 0.402364 0.356554 11.00000 0.04873 0.04683 = 0.03149 0.00406 0.00055 0.00042 AFIX 23 H00E 2 0.726467 0.452791 0.320831 11.00000 -1.20000 H00F 2 0.795341 0.358020 0.320545 11.00000 -1.20000 AFIX 0 C00B 1 0.824964 0.451395 0.419102 11.00000 0.04290 0.04202 = 0.04357 0.00835 -0.00026 0.00356 AFIX 23 H00G 2 0.874663 0.490308 0.388964 11.00000 -1.20000 H00H 2 0.859611 0.400595 0.451536 11.00000 -1.20000 AFIX 0 C00C 1 0.686780 0.460722 0.521883 11.00000 0.06634 0.05096 = 0.03178 -0.00391 0.00579 0.00501 AFIX 23 H00I 2 0.647614 0.505959 0.556490 11.00000 -1.20000 H00J 2 0.716207 0.411100 0.559007 11.00000 -1.20000 AFIX 0 C00D 1 0.796210 0.646863 0.590437 11.00000 0.10135 0.03507 = 0.05300 -0.00765 -0.03704 0.00885 AFIX 23 H00K 2 0.745273 0.619923 0.627693 11.00000 -1.20000 H00L 2 0.847211 0.678307 0.624984 11.00000 -1.20000 AFIX 0 C00E 1 0.840529 0.566441 0.539132 11.00000 0.06340 0.03680 = 0.06387 -0.00663 -0.03225 0.00607 AFIX 23 H00M 2 0.866803 0.515747 0.576907 11.00000 -1.20000 H00N 2 0.896182 0.593494 0.507166 11.00000 -1.20000 AFIX 0 PART 2 MN01 5 0.494545 0.880004 0.753791 10.18000 0.04814 0.04209 = 0.02487 0.00070 -0.00399 -0.00476 HKLF 4 REM cd64_auto_a.res in Pbca REM wR2 = 0.1003, GooF = S = 1.033, Restrained GooF = 1.033 for all data REM R1 = 0.0354 for 2264 Fo > 4sig(Fo) and 0.0439 for all 2764 data REM 128 parameters refined using 0 restraints END WGHT 0.0473 6.6113 REM Highest difference peak 1.025, deepest hole -0.865, 1-sigma level 0.130 Q1 1 0.4654 1.0690 0.7824 11.00000 0.05 1.02 Q2 1 0.5208 0.8001 0.8820 11.00000 0.05 0.64 Q3 1 0.4883 0.9777 0.7508 11.00000 0.05 0.62 Q4 1 0.7783 0.5610 0.5868 11.00000 0.05 0.56 Q5 1 0.5663 0.8800 0.7522 11.00000 0.05 0.49 Q6 1 0.5445 0.9063 0.6167 11.00000 0.05 0.48 Q7 1 0.5081 0.7874 0.7587 11.00000 0.05 0.46 Q8 1 0.5010 1.1656 0.7584 11.00000 0.05 0.45 ; _shelx_res_checksum 89805 _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 1.648 _oxdiff_exptl_absorpt_empirical_full_min 0.674 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 0.49455(3) 0.88000(3) 0.75379(2) 0.03837(14) Uani 0.82 1 d . . P A 1 Br02 Br 0.54278(5) 0.81115(4) 0.60658(3) 0.04615(17) Uani 1 1 d . . . . . Br03 Br 0.57355(5) 0.82050(4) 0.89185(3) 0.04392(17) Uani 1 1 d . . . . . Br04 Br 0.30421(5) 0.84767(5) 0.74957(4) 0.04925(18) Uani 1 1 d . . . . . Br05 Br 0.51168(6) 1.07184(5) 0.74853(4) 0.05304(19) Uani 1 1 d . . . . . O006 O 0.7532(4) 0.7180(3) 0.5341(3) 0.0537(11) Uani 1 1 d . . . . . H006 H 0.704320 0.743622 0.556573 0.081 Uiso 1 1 calc R U . . . N007 N 0.7686(4) 0.5181(3) 0.4784(3) 0.0404(10) Uani 1 1 d . . . . . H007 H 0.737334 0.570913 0.444614 0.049 Uiso 1 1 calc R U . . . N008 N 0.6786(4) 0.3454(3) 0.3998(3) 0.0431(11) Uani 1 1 d . . . . . H00A H 0.706479 0.296107 0.429204 0.052 Uiso 1 1 calc R U . . . H00B H 0.638166 0.318408 0.361354 0.052 Uiso 1 1 calc R U . . . C009 C 0.6187(5) 0.4093(5) 0.4583(3) 0.0493(13) Uani 1 1 d . . . . . H00C H 0.570326 0.368559 0.488217 0.059 Uiso 1 1 calc R U . . . H00D H 0.582605 0.459083 0.425887 0.059 Uiso 1 1 calc R U . . . C00A C 0.7569(4) 0.4024(4) 0.3566(3) 0.0423(12) Uani 1 1 d . . . . . H00E H 0.726467 0.452791 0.320831 0.051 Uiso 1 1 calc R U . . . H00F H 0.795341 0.358020 0.320545 0.051 Uiso 1 1 calc R U . . . C00B C 0.8250(4) 0.4514(4) 0.4191(3) 0.0428(12) Uani 1 1 d . . . . . H00G H 0.874663 0.490308 0.388964 0.051 Uiso 1 1 calc R U . . . H00H H 0.859611 0.400595 0.451536 0.051 Uiso 1 1 calc R U . . . C00C C 0.6868(5) 0.4607(5) 0.5219(4) 0.0497(14) Uani 1 1 d . . . . . H00I H 0.647614 0.505959 0.556490 0.060 Uiso 1 1 calc R U . . . H00J H 0.716207 0.411100 0.559007 0.060 Uiso 1 1 calc R U . . . C00D C 0.7962(6) 0.6469(4) 0.5904(4) 0.063(2) Uani 1 1 d . . . . . H00K H 0.745273 0.619923 0.627693 0.076 Uiso 1 1 calc R U . . . H00L H 0.847211 0.678307 0.624984 0.076 Uiso 1 1 calc R U . . . C00E C 0.8405(5) 0.5664(4) 0.5391(4) 0.0547(16) Uani 1 1 d . . . . . H00M H 0.866803 0.515747 0.576907 0.066 Uiso 1 1 calc R U . . . H00N H 0.896182 0.593494 0.507166 0.066 Uiso 1 1 calc R U . . . Mn01 Mn 0.49455(3) 0.88000(3) 0.75379(2) 0.03837(14) Uani 0.18 1 d . . P A 2 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 0.0481(3) 0.0421(2) 0.0249(2) 0.00070(13) -0.00399(15) -0.00476(17) Br02 0.0569(4) 0.0516(3) 0.0300(3) -0.0049(2) 0.0066(2) -0.0085(3) Br03 0.0537(3) 0.0508(3) 0.0272(3) 0.0038(2) -0.0012(2) 0.0070(2) Br04 0.0454(3) 0.0477(3) 0.0547(4) -0.0003(2) -0.0009(2) -0.0053(3) Br05 0.0680(4) 0.0400(3) 0.0511(4) 0.0007(2) -0.0223(3) -0.0066(3) O006 0.067(3) 0.042(2) 0.052(2) -0.0006(18) -0.007(2) 0.0159(19) N007 0.049(3) 0.0270(19) 0.045(2) -0.0005(16) -0.016(2) 0.0040(18) N008 0.061(3) 0.032(2) 0.037(2) -0.0001(17) -0.007(2) -0.0107(19) C009 0.046(3) 0.061(3) 0.040(3) 0.007(2) 0.008(2) -0.008(3) C00A 0.049(3) 0.047(3) 0.031(3) 0.004(2) 0.001(2) 0.000(2) C00B 0.043(3) 0.042(3) 0.044(3) 0.008(2) 0.000(2) 0.004(2) C00C 0.066(4) 0.051(3) 0.032(3) -0.004(2) 0.006(2) 0.005(3) C00D 0.101(6) 0.035(3) 0.053(4) -0.008(2) -0.037(4) 0.009(3) C00E 0.063(4) 0.037(3) 0.064(4) -0.007(2) -0.032(3) 0.006(3) Mn01 0.0481(3) 0.0421(2) 0.0249(2) 0.00070(13) -0.00399(15) -0.00476(17) 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' Mn Mn -0.5299 2.8052 '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 Br04 99.40(2) . . ? Br02 Cd01 Br05 107.75(2) . . ? Br03 Cd01 Br02 123.58(3) . . ? Br03 Cd01 Br04 112.23(2) . . ? Br03 Cd01 Br05 107.59(2) . . ? Br05 Cd01 Br04 104.69(3) . . ? C00D O006 H006 109.5 . . ? C00B N007 H007 107.9 . . ? C00B N007 C00C 110.3(4) . . ? C00B N007 C00E 109.4(5) . . ? C00C N007 H007 107.9 . . ? C00C N007 C00E 113.3(5) . . ? C00E N007 H007 107.9 . . ? H00A N008 H00B 107.9 . . ? C009 N008 H00A 109.2 . . ? C009 N008 H00B 109.2 . . ? C00A N008 H00A 109.2 . . ? C00A N008 H00B 109.2 . . ? C00A N008 C009 111.9(4) . . ? N008 C009 H00C 109.6 . . ? N008 C009 H00D 109.6 . . ? N008 C009 C00C 110.3(5) . . ? H00C C009 H00D 108.1 . . ? C00C C009 H00C 109.6 . . ? C00C C009 H00D 109.6 . . ? N008 C00A H00E 109.5 . . ? N008 C00A H00F 109.5 . . ? N008 C00A C00B 110.9(4) . . ? H00E C00A H00F 108.0 . . ? C00B C00A H00E 109.5 . . ? C00B C00A H00F 109.5 . . ? N007 C00B H00G 109.3 . . ? N007 C00B H00H 109.3 . . ? C00A C00B N007 111.6(5) . . ? C00A C00B H00G 109.3 . . ? C00A C00B H00H 109.3 . . ? H00G C00B H00H 108.0 . . ? N007 C00C C009 111.5(5) . . ? N007 C00C H00I 109.3 . . ? N007 C00C H00J 109.3 . . ? C009 C00C H00I 109.3 . . ? C009 C00C H00J 109.3 . . ? H00I C00C H00J 108.0 . . ? O006 C00D H00K 110.1 . . ? O006 C00D H00L 110.1 . . ? O006 C00D C00E 108.1(5) . . ? H00K C00D H00L 108.4 . . ? C00E C00D H00K 110.1 . . ? C00E C00D H00L 110.1 . . ? N007 C00E H00M 108.7 . . ? N007 C00E H00N 108.7 . . ? C00D C00E N007 114.0(5) . . ? C00D C00E H00M 108.7 . . ? C00D C00E H00N 108.7 . . ? H00M C00E H00N 107.6 . . ? Br02 Mn01 Br04 99.40(2) . . ? Br02 Mn01 Br05 107.75(2) . . ? Br03 Mn01 Br02 123.58(3) . . ? Br03 Mn01 Br04 112.23(2) . . ? Br03 Mn01 Br05 107.59(2) . . ? Br05 Mn01 Br04 104.69(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 2.5815(6) . ? Cd01 Br03 2.5494(6) . ? Cd01 Br04 2.5852(8) . ? Cd01 Br05 2.5837(7) . ? Br02 Mn01 2.5815(6) . ? Br03 Mn01 2.5494(6) . ? Br04 Mn01 2.5852(8) . ? Br05 Mn01 2.5837(7) . ? O006 H006 0.8200 . ? O006 C00D 1.425(7) . ? N007 H007 0.9800 . ? N007 C00B 1.498(7) . ? N007 C00C 1.504(8) . ? N007 C00E 1.506(7) . ? N008 H00A 0.8900 . ? N008 H00B 0.8900 . ? N008 C009 1.493(8) . ? N008 C00A 1.466(7) . ? C009 H00C 0.9700 . ? C009 H00D 0.9700 . ? C009 C00C 1.520(9) . ? C00A H00E 0.9700 . ? C00A H00F 0.9700 . ? C00A C00B 1.495(8) . ? 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 1.473(9) . ? 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 O006 C00D C00E N007 -55.4(8) . . . . ? N008 C009 C00C N007 54.5(6) . . . . ? N008 C00A C00B N007 -57.1(6) . . . . ? C009 N008 C00A C00B 57.4(6) . . . . ? C00A N008 C009 C00C -56.0(6) . . . . ? C00B N007 C00C C009 -54.4(6) . . . . ? C00B N007 C00E C00D 169.7(5) . . . . ? C00C N007 C00B C00A 55.5(6) . . . . ? C00C N007 C00E C00D -66.8(7) . . . . ? C00E N007 C00B C00A -179.3(5) . . . . ? C00E N007 C00C C009 -177.4(4) . . . . ?