Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Andreas Schnepf' _publ_contact_author_address ; Institut fur Anorganische Chemie Universitat Karlsruhe Engesserstr. Geb. 30.45 Karlsruhe D-76128 GERMANY ; _publ_contact_author_email SCHNEPF@CHEMIE.UNI-KARLSRUHE.DE _publ_section_title ; Ge4Br4[Mn(CO)5]4 and Ge6Br2[Mn(CO)5]6 : First Germanium Cluster Compounds Containing Mn(CO)5 Ligands ; loop_ _publ_author_name 'Andreas Schnepf' 'Christian Schenk' # Attachment 'CS64TRIC.CIF' data_cs64tric _database_code_depnum_ccdc_archive 'CCDC 655331' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C38 H16 Br2 Ge6 Mn6 O32' _chemical_formula_weight 1909.51 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ge Ge 0.1547 1.8001 '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' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.8044(9) _cell_length_b 12.0886(10) _cell_length_c 20.6794(17) _cell_angle_alpha 92.677(7) _cell_angle_beta 98.768(6) _cell_angle_gamma 97.127(6) _cell_volume 2887.4(4) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 19599 _cell_measurement_theta_min 1.64 _cell_measurement_theta_max 25.97 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.196 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1824 _exptl_absorpt_coefficient_mu 5.811 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.4674 _exptl_absorpt_correction_T_max 0.6780 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 155(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20623 _diffrn_reflns_av_R_equivalents 0.0547 _diffrn_reflns_av_sigmaI/netI 0.0707 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.70 _diffrn_reflns_theta_max 26.02 _reflns_number_total 10557 _reflns_number_gt 7300 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0956P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10557 _refine_ls_number_parameters 753 _refine_ls_number_restraints 19 _refine_ls_R_factor_all 0.0856 _refine_ls_R_factor_gt 0.0563 _refine_ls_wR_factor_ref 0.1567 _refine_ls_wR_factor_gt 0.1417 _refine_ls_goodness_of_fit_ref 0.985 _refine_ls_restrained_S_all 0.985 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Br1 Br 0.02532(10) -0.52960(8) 0.26619(5) 0.0551(3) Uani 1 1 d . . . Br2 Br 0.24084(11) -0.04331(9) 0.11369(6) 0.0592(3) Uani 1 1 d . . . Ge1 Ge 0.10155(8) -0.04632(6) 0.18734(4) 0.0350(2) Uani 1 1 d . . . Ge2 Ge 0.15139(8) -0.37436(7) 0.32422(4) 0.0356(2) Uani 1 1 d . . . Ge3 Ge 0.03615(8) -0.21483(7) 0.31337(4) 0.0332(2) Uani 1 1 d . . . Ge4 Ge 0.02800(8) -0.24740(6) 0.19093(4) 0.03094(19) Uani 1 1 d . . . Ge5 Ge 0.23332(8) -0.27424(6) 0.23561(4) 0.0323(2) Uani 1 1 d . . . Ge6 Ge 0.21290(8) -0.09090(6) 0.29323(4) 0.0329(2) Uani 1 1 d . . . Mn1 Mn 0.25816(12) -0.45256(11) 0.42409(7) 0.0404(3) Uani 1 1 d . . . Mn2 Mn -0.01127(13) 0.11458(10) 0.15789(6) 0.0379(3) Uani 1 1 d . . . Mn3 Mn -0.11828(12) -0.17675(11) 0.38067(6) 0.0385(3) Uani 1 1 d . . . Mn4 Mn -0.11554(12) -0.35577(10) 0.09896(6) 0.0348(3) Uani 1 1 d . . . Mn5 Mn 0.38455(12) -0.34145(11) 0.17513(7) 0.0394(3) Uani 1 1 d . . . Mn6 Mn 0.35428(12) 0.05195(10) 0.36702(6) 0.0373(3) Uani 1 1 d . . . O1A O 0.4434(6) -0.2668(5) 0.4101(3) 0.0505(16) Uani 1 1 d . . . O1D O 0.3391(7) -0.6007(6) 0.3259(4) 0.062(2) Uani 1 1 d . . . O1E O 0.1497(8) -0.3026(6) 0.5084(4) 0.066(2) Uani 1 1 d . . . O1B O 0.0521(7) -0.6242(6) 0.4236(4) 0.068(2) Uani 1 1 d . . . O1C O 0.3924(8) -0.5447(7) 0.5384(4) 0.072(2) Uani 1 1 d . . . O2B O 0.1884(7) 0.2198(6) 0.0984(4) 0.0612(19) Uani 1 1 d . . . O2D O 0.1052(7) 0.2227(6) 0.2886(3) 0.0575(18) Uani 1 1 d . . . O2C O -0.1048(7) -0.0269(5) 0.0345(3) 0.0526(17) Uani 1 1 d . . . O2A O -0.1437(7) 0.3014(6) 0.1205(4) 0.061(2) Uani 1 1 d . . . O2E O -0.2052(7) -0.0047(6) 0.2154(3) 0.0553(18) Uani 1 1 d . . . O3A O -0.3109(7) -0.1452(8) 0.4539(4) 0.070(2) Uani 1 1 d . . . O3D O -0.1084(8) -0.4120(6) 0.4171(4) 0.063(2) Uani 1 1 d . . . O3C O -0.0864(8) 0.0595(6) 0.3460(4) 0.063(2) Uani 1 1 d . . . O3B O 0.0735(7) -0.0928(6) 0.4898(4) 0.0562(18) Uani 1 1 d . . . O3E O -0.2753(7) -0.2463(6) 0.2537(3) 0.0553(17) Uani 1 1 d . . . O4B O -0.2669(6) -0.1772(5) 0.1110(4) 0.0516(16) Uani 1 1 d . . . O4A O 0.0166(6) -0.2204(6) 0.0106(3) 0.0530(17) Uani 1 1 d . . . O4E O 0.0500(6) -0.5224(5) 0.0908(4) 0.0530(17) Uani 1 1 d . . . O4D O -0.2858(7) -0.4641(6) -0.0140(4) 0.063(2) Uani 1 1 d . . . O4C O -0.2354(7) -0.4774(7) 0.1972(4) 0.069(2) Uani 1 1 d . . . O5D O 0.5239(7) -0.3760(6) 0.3041(4) 0.0575(18) Uani 1 1 d . . . O5B O 0.2224(7) -0.3161(6) 0.0523(4) 0.0552(17) Uani 1 1 d . . . O5C O 0.2631(7) -0.5732(5) 0.1818(4) 0.062(2) Uani 1 1 d . . . O5A O 0.5531(7) -0.4274(8) 0.0983(4) 0.071(2) Uani 1 1 d . . . O5E O 0.5039(7) -0.1058(6) 0.1802(4) 0.069(2) Uani 1 1 d . . . O6E O 0.3358(7) 0.1750(5) 0.2440(3) 0.0531(17) Uani 1 1 d . . . O6A O 0.5412(7) -0.0698(6) 0.3260(4) 0.0561(18) Uani 1 1 d . . . O6B O 0.1484(7) 0.1347(6) 0.4139(4) 0.0590(19) Uani 1 1 d . . . O6D O 0.3431(8) -0.0923(6) 0.4797(4) 0.064(2) Uani 1 1 d . . . O6C O 0.5093(7) 0.2440(6) 0.4403(4) 0.0604(19) Uani 1 1 d . . . O100 O -0.2136(16) -0.7201(13) 0.3083(13) 0.204(10) Uani 1 1 d . . . C1A C 0.3730(9) -0.3381(7) 0.4159(5) 0.043(2) Uani 1 1 d . . . C1E C 0.1926(9) -0.3567(8) 0.4756(5) 0.049(2) Uani 1 1 d . . . C1D C 0.3083(9) -0.5433(7) 0.3628(5) 0.046(2) Uani 1 1 d . . . C1C C 0.3401(10) -0.5101(9) 0.4936(5) 0.054(2) Uani 1 1 d . . . C1B C 0.1295(10) -0.5590(8) 0.4223(5) 0.051(2) Uani 1 1 d . . . C2D C 0.0595(9) 0.1802(7) 0.2386(5) 0.047(2) Uani 1 1 d . . . C2C C -0.0673(9) 0.0276(7) 0.0807(5) 0.043(2) Uani 1 1 d . . . C2B C 0.1149(10) 0.1783(7) 0.1208(5) 0.047(2) Uani 1 1 d . . . C2A C -0.0938(9) 0.2297(7) 0.1353(5) 0.046(2) Uani 1 1 d . . . C2E C -0.1297(9) 0.0403(7) 0.1941(5) 0.043(2) Uani 1 1 d . . . C3D C -0.1128(9) -0.3248(8) 0.4028(5) 0.047(2) Uani 1 1 d . . . C3C C -0.0998(9) -0.0316(9) 0.3576(4) 0.048(2) Uani 1 1 d . . . C3B C 0.0001(9) -0.1285(7) 0.4492(5) 0.044(2) Uani 1 1 d . . . C3A C -0.2346(9) -0.1559(9) 0.4268(5) 0.050(2) Uani 1 1 d . . . C3E C -0.2156(9) -0.2208(8) 0.3031(5) 0.046(2) Uani 1 1 d . . . C4B C -0.2079(9) -0.2447(7) 0.1076(4) 0.042(2) Uani 1 1 d . . . C4A C -0.0340(8) -0.2708(7) 0.0452(4) 0.041(2) Uani 1 1 d . . . C4E C -0.0109(9) -0.4583(7) 0.0959(4) 0.040(2) Uani 1 1 d . . . C4D C -0.2200(9) -0.4245(8) 0.0297(5) 0.048(2) Uani 1 1 d . . . C4C C -0.1858(9) -0.4325(8) 0.1607(5) 0.050(2) Uani 1 1 d . . . C5D C 0.4716(8) -0.3592(7) 0.2553(5) 0.042(2) Uani 1 1 d . . . C5C C 0.3062(9) -0.4848(8) 0.1779(5) 0.046(2) Uani 1 1 d . . . C5B C 0.2828(9) -0.3227(7) 0.0983(5) 0.045(2) Uani 1 1 d . . . C5A C 0.4905(10) -0.3925(9) 0.1282(5) 0.056(3) Uani 1 1 d . . . C5E C 0.4529(10) -0.1944(9) 0.1783(5) 0.054(2) Uani 1 1 d . . . C6E C 0.3439(8) 0.1300(7) 0.2903(5) 0.042(2) Uani 1 1 d . . . C6D C 0.3501(9) -0.0378(7) 0.4371(5) 0.043(2) Uani 1 1 d . . . C6C C 0.4500(10) 0.1690(8) 0.4129(5) 0.050(2) Uani 1 1 d . . . C6B C 0.2256(10) 0.1041(7) 0.3931(4) 0.045(2) Uani 1 1 d . . . C6A C 0.4726(9) -0.0220(7) 0.3404(4) 0.042(2) Uani 1 1 d . . . C100 C -0.3126(15) -0.8157(13) 0.3107(13) 0.128(8) Uani 1 1 d . . . H10A H -0.3128 -0.8748 0.2759 0.154 Uiso 1 1 calc R . . H10B H -0.3012 -0.8491 0.3537 0.154 Uiso 1 1 calc R . . C101 C -0.4119(9) -0.7744(9) 0.3021(7) 0.063(3) Uani 1 1 d . . . H10C H -0.4537 -0.7927 0.3390 0.076 Uiso 1 1 calc R . . H10D H -0.4603 -0.8094 0.2612 0.076 Uiso 1 1 calc R . . C102 C -0.3948(13) -0.6586(13) 0.2983(10) 0.100(5) Uani 1 1 d . . . H10E H -0.4473 -0.6225 0.3231 0.120 Uiso 1 1 calc R . . H10F H -0.4092 -0.6389 0.2521 0.120 Uiso 1 1 calc R . . C103 C -0.2719(14) -0.6224(12) 0.3278(7) 0.083(4) Uani 1 1 d . . . H10G H -0.2631 -0.6103 0.3761 0.100 Uiso 1 1 calc R . . H10H H -0.2405 -0.5530 0.3094 0.100 Uiso 1 1 calc R . . O110 O -0.465(2) -0.775(2) -0.0093(12) 0.116(10) Uiso 0.52(3) 1 d PD A 1 C110 C -0.457(5) -0.705(3) 0.0516(19) 0.153(19) Uiso 0.52(3) 1 d PD A 1 H11A H -0.5103 -0.6480 0.0463 0.183 Uiso 0.52(3) 1 calc PR A 1 H11B H -0.3768 -0.6670 0.0661 0.183 Uiso 0.52(3) 1 calc PR A 1 C111 C -0.491(4) -0.789(4) 0.099(2) 0.148(19) Uiso 0.52(3) 1 d PD A 1 H11C H -0.5734 -0.8210 0.0868 0.177 Uiso 0.52(3) 1 calc PR A 1 H11D H -0.4764 -0.7562 0.1443 0.177 Uiso 0.52(3) 1 calc PR A 1 C112 C -0.411(4) -0.875(4) 0.088(2) 0.127(15) Uiso 0.52(3) 1 d PD A 1 H11E H -0.3378 -0.8609 0.1198 0.152 Uiso 0.52(3) 1 calc PR A 1 H11F H -0.4485 -0.9521 0.0917 0.152 Uiso 0.52(3) 1 calc PR A 1 C113 C -0.391(4) -0.856(3) 0.0199(18) 0.121(13) Uiso 0.52(3) 1 d PD A 1 H11G H -0.3090 -0.8268 0.0202 0.145 Uiso 0.52(3) 1 calc PR A 1 H11H H -0.4092 -0.9272 -0.0072 0.145 Uiso 0.52(3) 1 calc PR A 1 O120 O -0.479(4) -0.857(4) 0.001(2) 0.167(16) Uiso 0.48(3) 1 d PD A 2 C120 C -0.535(4) -0.773(4) 0.0348(19) 0.138(18) Uiso 0.48(3) 1 d PD A 2 H12A H -0.6165 -0.8042 0.0344 0.165 Uiso 0.48(3) 1 calc PR A 2 H12B H -0.5345 -0.7062 0.0090 0.165 Uiso 0.48(3) 1 calc PR A 2 C121 C -0.482(4) -0.736(4) 0.1044(19) 0.123(17) Uiso 0.48(3) 1 d PD A 2 H12C H -0.5415 -0.7204 0.1312 0.148 Uiso 0.48(3) 1 calc PR A 2 H12D H -0.4234 -0.6694 0.1067 0.148 Uiso 0.48(3) 1 calc PR A 2 C122 C -0.427(5) -0.838(4) 0.125(2) 0.16(2) Uiso 0.48(3) 1 d PD A 2 H12E H -0.3541 -0.8174 0.1564 0.188 Uiso 0.48(3) 1 calc PR A 2 H12F H -0.4804 -0.8907 0.1457 0.188 Uiso 0.48(3) 1 calc PR A 2 C123 C -0.406(8) -0.886(6) 0.061(3) 0.23(4) Uiso 0.48(3) 1 d PD A 2 H12G H -0.3244 -0.8621 0.0568 0.278 Uiso 0.48(3) 1 calc PR A 2 H12H H -0.4165 -0.9684 0.0615 0.278 Uiso 0.48(3) 1 calc PR 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 Br1 0.0586(7) 0.0411(5) 0.0607(6) 0.0057(4) -0.0002(5) -0.0011(4) Br2 0.0687(8) 0.0556(6) 0.0572(6) 0.0101(5) 0.0191(6) 0.0100(5) Ge1 0.0413(5) 0.0290(4) 0.0335(4) 0.0029(3) 0.0041(4) 0.0020(3) Ge2 0.0363(5) 0.0348(4) 0.0354(4) 0.0042(3) 0.0047(4) 0.0038(3) Ge3 0.0342(5) 0.0344(4) 0.0308(4) 0.0003(3) 0.0066(4) 0.0028(3) Ge4 0.0329(5) 0.0290(4) 0.0296(4) 0.0001(3) 0.0034(4) 0.0014(3) Ge5 0.0325(5) 0.0302(4) 0.0340(4) -0.0002(3) 0.0061(4) 0.0034(3) Ge6 0.0366(5) 0.0286(4) 0.0318(4) -0.0006(3) 0.0034(4) 0.0012(3) Mn1 0.0410(8) 0.0398(7) 0.0403(7) 0.0093(5) 0.0043(6) 0.0055(5) Mn2 0.0454(8) 0.0319(6) 0.0358(7) 0.0039(5) 0.0044(6) 0.0047(5) Mn3 0.0362(8) 0.0466(7) 0.0322(6) -0.0020(5) 0.0067(6) 0.0040(5) Mn4 0.0351(8) 0.0333(6) 0.0340(6) -0.0021(5) 0.0038(6) 0.0005(5) Mn5 0.0348(8) 0.0428(7) 0.0403(7) -0.0040(5) 0.0090(6) 0.0033(5) Mn6 0.0415(8) 0.0329(6) 0.0345(6) -0.0003(5) 0.0002(6) 0.0018(5) O1A 0.049(4) 0.050(4) 0.049(4) 0.001(3) 0.007(3) -0.001(3) O1D 0.067(5) 0.045(4) 0.076(5) -0.006(3) 0.016(4) 0.009(3) O1E 0.081(6) 0.066(4) 0.063(5) 0.008(4) 0.033(5) 0.028(4) O1B 0.063(5) 0.060(4) 0.078(5) 0.017(4) 0.019(5) -0.015(4) O1C 0.071(6) 0.095(6) 0.057(5) 0.037(4) 0.002(4) 0.031(5) O2B 0.060(5) 0.057(4) 0.062(5) 0.013(3) 0.007(4) -0.011(4) O2D 0.072(5) 0.051(4) 0.043(4) -0.005(3) -0.005(4) 0.003(3) O2C 0.070(5) 0.044(3) 0.038(3) -0.001(3) 0.003(3) -0.002(3) O2A 0.063(5) 0.042(4) 0.080(5) 0.020(3) 0.008(4) 0.016(3) O2E 0.067(5) 0.056(4) 0.043(4) 0.002(3) 0.016(4) 0.002(3) O3A 0.050(5) 0.113(6) 0.046(4) -0.013(4) 0.015(4) 0.014(4) O3D 0.079(6) 0.048(4) 0.059(5) 0.012(3) 0.012(4) 0.000(4) O3C 0.077(6) 0.052(4) 0.059(5) 0.002(3) 0.002(4) 0.010(4) O3B 0.056(5) 0.058(4) 0.051(4) -0.014(3) -0.004(4) 0.016(3) O3E 0.048(5) 0.068(4) 0.045(4) -0.004(3) 0.005(4) -0.004(3) O4B 0.049(4) 0.050(4) 0.056(4) 0.001(3) 0.004(4) 0.015(3) O4A 0.054(5) 0.060(4) 0.047(4) 0.019(3) 0.012(4) 0.005(3) O4E 0.053(4) 0.040(3) 0.068(5) -0.007(3) 0.014(4) 0.009(3) O4D 0.049(5) 0.074(5) 0.058(4) -0.037(4) 0.002(4) -0.001(3) O4C 0.058(5) 0.072(5) 0.085(6) 0.034(4) 0.031(5) 0.006(4) O5D 0.048(5) 0.077(5) 0.048(4) 0.010(4) 0.008(4) 0.011(4) O5B 0.055(5) 0.061(4) 0.047(4) 0.000(3) 0.002(4) 0.006(3) O5C 0.079(6) 0.034(3) 0.072(5) -0.001(3) 0.016(4) -0.004(3) O5A 0.044(5) 0.112(6) 0.061(5) -0.015(4) 0.020(4) 0.025(4) O5E 0.063(6) 0.062(5) 0.073(5) 0.005(4) 0.004(4) -0.015(4) O6E 0.065(5) 0.049(4) 0.042(4) 0.011(3) 0.006(3) -0.002(3) O6A 0.049(5) 0.063(4) 0.059(4) 0.001(3) 0.013(4) 0.015(3) O6B 0.059(5) 0.074(5) 0.049(4) 0.000(3) 0.010(4) 0.031(4) O6D 0.089(6) 0.064(4) 0.049(4) 0.018(4) 0.023(4) 0.029(4) O6C 0.067(5) 0.047(4) 0.054(4) -0.013(3) -0.014(4) -0.008(3) O100 0.155(16) 0.111(11) 0.36(3) 0.030(14) 0.098(19) 0.020(10) C1A 0.044(6) 0.044(5) 0.042(5) 0.006(4) 0.004(4) 0.008(4) C1E 0.054(6) 0.055(5) 0.039(5) 0.023(4) 0.007(5) 0.011(5) C1D 0.054(6) 0.031(4) 0.053(5) 0.010(4) 0.009(5) 0.004(4) C1C 0.051(7) 0.060(6) 0.055(6) 0.012(5) 0.012(5) 0.013(5) C1B 0.051(7) 0.057(6) 0.045(5) 0.015(4) 0.002(5) 0.008(5) C2D 0.052(6) 0.038(4) 0.054(6) 0.007(4) 0.010(5) 0.011(4) C2C 0.045(6) 0.039(4) 0.048(5) 0.013(4) 0.010(5) 0.006(4) C2B 0.063(7) 0.037(4) 0.039(5) 0.001(4) 0.003(5) 0.008(4) C2A 0.047(6) 0.041(5) 0.049(5) 0.002(4) 0.008(5) -0.003(4) C2E 0.050(6) 0.037(4) 0.040(5) 0.003(4) 0.005(5) 0.004(4) C3D 0.050(6) 0.057(6) 0.035(5) 0.002(4) 0.011(4) 0.004(4) C3C 0.053(7) 0.058(6) 0.029(4) -0.010(4) -0.008(4) 0.015(5) C3B 0.042(6) 0.047(5) 0.041(5) -0.011(4) 0.007(5) 0.012(4) C3A 0.047(6) 0.067(6) 0.034(5) -0.006(4) 0.003(5) 0.001(5) C3E 0.045(6) 0.052(5) 0.045(5) 0.001(4) 0.018(5) 0.005(4) C4B 0.045(6) 0.046(5) 0.030(4) -0.005(3) 0.005(4) -0.009(4) C4A 0.038(5) 0.049(5) 0.032(4) -0.003(4) -0.004(4) 0.006(4) C4E 0.050(6) 0.031(4) 0.037(5) -0.005(3) 0.011(4) -0.009(4) C4D 0.045(6) 0.051(5) 0.048(5) -0.008(4) 0.013(5) 0.002(4) C4C 0.035(5) 0.047(5) 0.065(6) 0.005(4) 0.008(5) -0.002(4) C5D 0.031(5) 0.050(5) 0.044(5) 0.000(4) 0.011(4) 0.003(4) C5C 0.039(6) 0.048(5) 0.051(5) -0.010(4) 0.004(5) 0.014(4) C5B 0.050(6) 0.043(5) 0.043(5) -0.009(4) 0.016(5) 0.000(4) C5A 0.039(6) 0.075(7) 0.048(6) -0.010(5) -0.004(5) 0.001(5) C5E 0.046(6) 0.070(7) 0.044(5) -0.004(5) 0.013(5) -0.001(5) C6E 0.035(5) 0.039(4) 0.046(5) -0.007(4) -0.003(4) -0.004(4) C6D 0.057(6) 0.036(4) 0.040(5) -0.003(4) 0.005(4) 0.019(4) C6C 0.059(7) 0.048(5) 0.040(5) 0.004(4) -0.001(5) 0.006(5) C6B 0.065(7) 0.037(4) 0.030(4) 0.000(3) -0.004(5) 0.006(4) C6A 0.053(6) 0.040(4) 0.028(4) 0.005(3) 0.001(4) -0.005(4) C100 0.088(12) 0.066(9) 0.24(3) -0.002(11) 0.069(15) 0.004(8) C101 0.031(6) 0.064(6) 0.089(9) -0.003(6) 0.006(6) -0.005(5) C102 0.064(10) 0.102(11) 0.146(16) 0.048(11) 0.030(11) 0.027(8) C103 0.104(12) 0.085(9) 0.054(7) 0.006(6) 0.014(8) -0.011(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Br1 Ge2 2.3934(14) . ? Br2 Ge1 2.4037(14) . ? Ge1 Ge4 2.4862(11) . ? Ge1 Ge6 2.4944(13) . ? Ge1 Mn2 2.5365(15) . ? Ge2 Ge5 2.4929(12) . ? Ge2 Ge3 2.4937(12) . ? Ge2 Mn1 2.5362(16) . ? Ge3 Ge6 2.5138(12) . ? Ge3 Mn3 2.5286(15) . ? Ge3 Ge4 2.5296(12) . ? Ge4 Ge5 2.5246(13) . ? Ge4 Mn4 2.5374(15) . ? Ge5 Mn5 2.5214(15) . ? Ge5 Ge6 2.5225(11) . ? Ge6 Mn6 2.5215(15) . ? Mn1 C1C 1.823(11) . ? Mn1 C1A 1.846(10) . ? Mn1 C1D 1.849(10) . ? Mn1 C1E 1.853(11) . ? Mn1 C1B 1.859(11) . ? Mn2 C2A 1.834(10) . ? Mn2 C2E 1.842(10) . ? Mn2 C2D 1.844(11) . ? Mn2 C2C 1.854(10) . ? Mn2 C2B 1.876(11) . ? Mn3 C3A 1.822(10) . ? Mn3 C3C 1.835(11) . ? Mn3 C3E 1.839(11) . ? Mn3 C3B 1.849(10) . ? Mn3 C3D 1.874(10) . ? Mn4 C4D 1.832(11) . ? Mn4 C4A 1.846(10) . ? Mn4 C4C 1.849(10) . ? Mn4 C4B 1.850(10) . ? Mn4 C4E 1.861(10) . ? Mn5 C5A 1.841(11) . ? Mn5 C5D 1.849(10) . ? Mn5 C5E 1.853(11) . ? Mn5 C5C 1.868(10) . ? Mn5 C5B 1.881(12) . ? Mn6 C6C 1.825(10) . ? Mn6 C6D 1.853(9) . ? Mn6 C6B 1.858(11) . ? Mn6 C6E 1.880(10) . ? Mn6 C6A 1.885(11) . ? O1A C1A 1.145(11) . ? O1D C1D 1.139(11) . ? O1E C1E 1.136(12) . ? O1B C1B 1.135(12) . ? O1C C1C 1.157(13) . ? O2B C2B 1.120(12) . ? O2D C2D 1.156(12) . ? O2C C2C 1.133(11) . ? O2A C2A 1.135(12) . ? O2E C2E 1.143(11) . ? O3A C3A 1.148(12) . ? O3D C3D 1.114(11) . ? O3C C3C 1.135(12) . ? O3B C3B 1.137(12) . ? O3E C3E 1.154(12) . ? O4B C4B 1.144(11) . ? O4A C4A 1.149(11) . ? O4E C4E 1.132(11) . ? O4D C4D 1.142(12) . ? O4C C4C 1.141(12) . ? O5D C5D 1.141(12) . ? O5B C5B 1.111(12) . ? O5C C5C 1.137(11) . ? O5A C5A 1.140(12) . ? O5E C5E 1.157(12) . ? O6E C6E 1.120(11) . ? O6A C6A 1.118(12) . ? O6B C6B 1.158(12) . ? O6D C6D 1.132(11) . ? O6C C6C 1.144(12) . ? O100 C103 1.51(2) . ? O100 C100 1.55(2) . ? C100 C101 1.32(2) . ? C101 C102 1.397(18) . ? C102 C103 1.49(2) . ? O110 C110 1.47(3) . ? O110 C113 1.48(3) . ? C110 C111 1.50(3) . ? C111 C112 1.52(4) . ? C112 C113 1.49(4) . ? O120 C123 1.47(3) . ? O120 C120 1.48(3) . ? C120 C121 1.50(3) . ? C121 C122 1.51(5) . ? C122 C123 1.50(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 Br2 Ge1 Ge4 104.76(4) . . ? Br2 Ge1 Ge6 103.26(5) . . ? Ge4 Ge1 Ge6 78.89(4) . . ? Br2 Ge1 Mn2 105.21(5) . . ? Ge4 Ge1 Mn2 128.79(5) . . ? Ge6 Ge1 Mn2 131.42(5) . . ? Br1 Ge2 Ge5 103.52(5) . . ? Br1 Ge2 Ge3 104.53(5) . . ? Ge5 Ge2 Ge3 78.56(4) . . ? Br1 Ge2 Mn1 105.61(5) . . ? Ge5 Ge2 Mn1 128.50(5) . . ? Ge3 Ge2 Mn1 131.45(5) . . ? Ge2 Ge3 Ge6 89.41(4) . . ? Ge2 Ge3 Mn3 125.65(5) . . ? Ge6 Ge3 Mn3 130.42(5) . . ? Ge2 Ge3 Ge4 86.29(4) . . ? Ge6 Ge3 Ge4 77.72(4) . . ? Mn3 Ge3 Ge4 131.24(5) . . ? Ge1 Ge4 Ge5 86.80(4) . . ? Ge1 Ge4 Ge3 88.53(4) . . ? Ge5 Ge4 Ge3 77.31(4) . . ? Ge1 Ge4 Mn4 122.81(5) . . ? Ge5 Ge4 Mn4 130.31(5) . . ? Ge3 Ge4 Mn4 134.82(5) . . ? Ge2 Ge5 Mn5 124.37(5) . . ? Ge2 Ge5 Ge6 89.23(4) . . ? Mn5 Ge5 Ge6 134.17(5) . . ? Ge2 Ge5 Ge4 86.41(4) . . ? Mn5 Ge5 Ge4 128.67(5) . . ? Ge6 Ge5 Ge4 77.65(4) . . ? Ge1 Ge6 Ge3 88.71(4) . . ? Ge1 Ge6 Mn6 123.09(5) . . ? Ge3 Ge6 Mn6 131.78(5) . . ? Ge1 Ge6 Ge5 86.67(4) . . ? Ge3 Ge6 Ge5 77.64(3) . . ? Mn6 Ge6 Ge5 132.96(5) . . ? C1C Mn1 C1A 95.4(5) . . ? C1C Mn1 C1D 93.6(4) . . ? C1A Mn1 C1D 91.2(4) . . ? C1C Mn1 C1E 94.4(4) . . ? C1A Mn1 C1E 89.8(4) . . ? C1D Mn1 C1E 171.8(4) . . ? C1C Mn1 C1B 93.0(5) . . ? C1A Mn1 C1B 171.6(4) . . ? C1D Mn1 C1B 88.7(4) . . ? C1E Mn1 C1B 89.2(5) . . ? C1C Mn1 Ge2 177.3(3) . . ? C1A Mn1 Ge2 83.4(3) . . ? C1D Mn1 Ge2 84.1(3) . . ? C1E Mn1 Ge2 87.9(3) . . ? C1B Mn1 Ge2 88.3(3) . . ? C2A Mn2 C2E 92.7(4) . . ? C2A Mn2 C2D 95.5(4) . . ? C2E Mn2 C2D 91.6(4) . . ? C2A Mn2 C2C 94.9(4) . . ? C2E Mn2 C2C 88.0(4) . . ? C2D Mn2 C2C 169.7(4) . . ? C2A Mn2 C2B 92.1(4) . . ? C2E Mn2 C2B 174.9(4) . . ? C2D Mn2 C2B 89.4(4) . . ? C2C Mn2 C2B 90.1(4) . . ? C2A Mn2 Ge1 179.0(3) . . ? C2E Mn2 Ge1 87.3(3) . . ? C2D Mn2 Ge1 85.5(3) . . ? C2C Mn2 Ge1 84.2(3) . . ? C2B Mn2 Ge1 87.9(3) . . ? C3A Mn3 C3C 93.9(5) . . ? C3A Mn3 C3E 94.6(4) . . ? C3C Mn3 C3E 91.1(4) . . ? C3A Mn3 C3B 95.4(4) . . ? C3C Mn3 C3B 85.2(4) . . ? C3E Mn3 C3B 169.6(4) . . ? C3A Mn3 C3D 94.2(4) . . ? C3C Mn3 C3D 171.0(5) . . ? C3E Mn3 C3D 92.2(4) . . ? C3B Mn3 C3D 90.1(4) . . ? C3A Mn3 Ge3 176.9(3) . . ? C3C Mn3 Ge3 88.1(3) . . ? C3E Mn3 Ge3 83.0(3) . . ? C3B Mn3 Ge3 87.2(3) . . ? C3D Mn3 Ge3 84.0(3) . . ? C4D Mn4 C4A 92.8(4) . . ? C4D Mn4 C4C 93.6(4) . . ? C4A Mn4 C4C 173.6(4) . . ? C4D Mn4 C4B 90.7(4) . . ? C4A Mn4 C4B 90.7(4) . . ? C4C Mn4 C4B 89.0(4) . . ? C4D Mn4 C4E 94.9(4) . . ? C4A Mn4 C4E 87.7(4) . . ? C4C Mn4 C4E 92.0(4) . . ? C4B Mn4 C4E 174.3(4) . . ? C4D Mn4 Ge4 175.9(3) . . ? C4A Mn4 Ge4 84.2(3) . . ? C4C Mn4 Ge4 89.4(3) . . ? C4B Mn4 Ge4 86.5(3) . . ? C4E Mn4 Ge4 87.8(3) . . ? C5A Mn5 C5D 93.4(4) . . ? C5A Mn5 C5E 93.0(5) . . ? C5D Mn5 C5E 90.0(4) . . ? C5A Mn5 C5C 92.8(4) . . ? C5D Mn5 C5C 88.8(4) . . ? C5E Mn5 C5C 174.1(4) . . ? C5A Mn5 C5B 92.3(4) . . ? C5D Mn5 C5B 174.0(4) . . ? C5E Mn5 C5B 91.5(4) . . ? C5C Mn5 C5B 89.1(4) . . ? C5A Mn5 Ge5 177.8(3) . . ? C5D Mn5 Ge5 88.5(3) . . ? C5E Mn5 Ge5 88.1(3) . . ? C5C Mn5 Ge5 86.1(3) . . ? C5B Mn5 Ge5 85.7(3) . . ? C6C Mn6 C6D 95.9(4) . . ? C6C Mn6 C6B 91.2(4) . . ? C6D Mn6 C6B 85.1(4) . . ? C6C Mn6 C6E 91.1(4) . . ? C6D Mn6 C6E 172.9(4) . . ? C6B Mn6 C6E 93.6(4) . . ? C6C Mn6 C6A 96.0(4) . . ? C6D Mn6 C6A 89.9(4) . . ? C6B Mn6 C6A 171.6(4) . . ? C6E Mn6 C6A 90.5(4) . . ? C6C Mn6 Ge6 172.4(3) . . ? C6D Mn6 Ge6 91.1(3) . . ? C6B Mn6 Ge6 86.3(3) . . ? C6E Mn6 Ge6 81.8(3) . . ? C6A Mn6 Ge6 87.0(3) . . ? C103 O100 C100 99.2(13) . . ? O1A C1A Mn1 179.1(9) . . ? O1E C1E Mn1 176.5(9) . . ? O1D C1D Mn1 178.8(8) . . ? O1C C1C Mn1 178.8(10) . . ? O1B C1B Mn1 177.5(9) . . ? O2D C2D Mn2 178.7(9) . . ? O2C C2C Mn2 177.5(9) . . ? O2B C2B Mn2 177.4(9) . . ? O2A C2A Mn2 178.8(9) . . ? O2E C2E Mn2 178.2(9) . . ? O3D C3D Mn3 178.6(9) . . ? O3C C3C Mn3 177.1(8) . . ? O3B C3B Mn3 175.9(9) . . ? O3A C3A Mn3 177.3(9) . . ? O3E C3E Mn3 178.4(9) . . ? O4B C4B Mn4 177.9(9) . . ? O4A C4A Mn4 178.2(8) . . ? O4E C4E Mn4 176.5(9) . . ? O4D C4D Mn4 177.9(10) . . ? O4C C4C Mn4 175.7(10) . . ? O5D C5D Mn5 176.4(8) . . ? O5C C5C Mn5 176.5(10) . . ? O5B C5B Mn5 177.2(8) . . ? O5A C5A Mn5 177.4(10) . . ? O5E C5E Mn5 174.5(10) . . ? O6E C6E Mn6 178.5(9) . . ? O6D C6D Mn6 177.4(9) . . ? O6C C6C Mn6 178.2(9) . . ? O6B C6B Mn6 175.0(8) . . ? O6A C6A Mn6 176.9(8) . . ? C101 C100 O100 108.7(14) . . ? C100 C101 C102 111.4(12) . . ? C101 C102 C103 105.5(12) . . ? C102 C103 O100 102.3(13) . . ? C110 O110 C113 95(3) . . ? O110 C110 C111 102(3) . . ? C110 C111 C112 100.6(18) . . ? C113 C112 C111 100.6(17) . . ? O110 C113 C112 111(3) . . ? C123 O120 C120 96(4) . . ? O120 C120 C121 117(3) . . ? C120 C121 C122 100.9(19) . . ? C123 C122 C121 100.7(19) . . ? O120 C123 C122 117(4) . . ? _diffrn_measured_fraction_theta_max 0.927 _diffrn_reflns_theta_full 26.02 _diffrn_measured_fraction_theta_full 0.927 _refine_diff_density_max 0.800 _refine_diff_density_min -2.297 _refine_diff_density_rms 0.162 data_cs23tol _database_code_depnum_ccdc_archive 'CCDC 655332' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C28 H16 Br4 Ge4 Mn4 O22' _chemical_formula_weight 1534.17 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ge Ge 0.1547 1.8001 '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' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.340(2) _cell_length_b 13.759(3) _cell_length_c 15.402(3) _cell_angle_alpha 82.29(3) _cell_angle_beta 78.90(3) _cell_angle_gamma 78.83(3) _cell_volume 2301.9(8) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 17336 _cell_measurement_theta_min 1.80 _cell_measurement_theta_max 27.05 _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.213 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1456 _exptl_absorpt_coefficient_mu 7.181 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.3660 _exptl_absorpt_correction_T_max 0.8306 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 18136 _diffrn_reflns_av_R_equivalents 0.0591 _diffrn_reflns_av_sigmaI/netI 0.0786 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.86 _diffrn_reflns_theta_max 27.01 _reflns_number_total 9304 _reflns_number_gt 6232 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0588P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9304 _refine_ls_number_parameters 555 _refine_ls_number_restraints 16 _refine_ls_R_factor_all 0.0887 _refine_ls_R_factor_gt 0.0520 _refine_ls_wR_factor_ref 0.1229 _refine_ls_wR_factor_gt 0.1098 _refine_ls_goodness_of_fit_ref 0.998 _refine_ls_restrained_S_all 0.998 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ge1 Ge -0.06099(7) 0.75548(6) 0.17882(5) 0.02798(18) Uani 1 1 d . . . Ge2 Ge 0.16594(7) 0.73533(6) 0.15553(5) 0.02986(18) Uani 1 1 d . . . Ge3 Ge 0.15540(7) 0.73535(5) 0.31828(5) 0.02774(18) Uani 1 1 d . . . Ge4 Ge -0.07163(7) 0.76802(5) 0.33994(5) 0.02593(17) Uani 1 1 d . . . Br1 Br -0.11362(8) 0.92732(6) 0.12691(6) 0.0437(2) Uani 1 1 d . . . Br2 Br 0.21761(8) 0.56125(6) 0.13780(6) 0.0446(2) Uani 1 1 d . . . Br3 Br 0.19519(8) 0.89738(6) 0.32860(6) 0.0395(2) Uani 1 1 d . . . Br4 Br -0.10479(7) 0.60342(6) 0.39844(5) 0.03635(19) Uani 1 1 d . . . Mn1 Mn -0.18030(11) 0.64881(9) 0.12551(8) 0.0345(3) Uani 1 1 d . . . Mn2 Mn 0.29133(11) 0.83628(9) 0.04226(8) 0.0352(3) Uani 1 1 d . . . Mn3 Mn 0.27433(11) 0.60101(8) 0.40714(8) 0.0323(3) Uani 1 1 d . . . Mn4 Mn -0.21047(11) 0.89870(8) 0.42445(8) 0.0331(3) Uani 1 1 d . . . C1E C -0.2580(8) 0.7615(7) 0.0673(5) 0.0401(19) Uani 1 1 d . . . C1D C -0.0984(8) 0.5372(6) 0.1860(6) 0.0397(19) Uani 1 1 d . . . C1C C -0.2912(8) 0.6754(6) 0.2299(6) 0.0378(19) Uani 1 1 d . . . C1B C -0.0548(8) 0.6325(7) 0.0282(6) 0.044(2) Uani 1 1 d . . . C1A C -0.2742(10) 0.5721(8) 0.0889(6) 0.052(2) Uani 1 1 d . . . C2E C 0.3840(8) 0.7183(7) 0.0012(6) 0.045(2) Uani 1 1 d . . . C2D C 0.1761(9) 0.8297(6) -0.0274(6) 0.042(2) Uani 1 1 d . . . C2C C 0.1979(7) 0.9522(6) 0.0881(5) 0.0371(19) Uani 1 1 d . . . C2B C 0.3930(8) 0.8251(7) 0.1243(6) 0.043(2) Uani 1 1 d . . . C2A C 0.3816(8) 0.9129(7) -0.0428(6) 0.048(2) Uani 1 1 d . . . C3E C 0.1985(7) 0.5054(6) 0.3742(5) 0.0354(18) Uani 1 1 d . . . C3D C 0.3540(8) 0.6958(6) 0.4347(6) 0.042(2) Uani 1 1 d . . . C3A C 0.3555(8) 0.5012(6) 0.4784(6) 0.045(2) Uani 1 1 d . . . C3C C 0.1451(8) 0.6348(6) 0.4983(6) 0.0376(18) Uani 1 1 d . . . C3B C 0.3886(8) 0.5904(6) 0.3052(7) 0.042(2) Uani 1 1 d . . . C4E C -0.3155(8) 0.9039(6) 0.3442(6) 0.040(2) Uani 1 1 d . . . C4D C -0.2793(8) 0.7980(7) 0.4949(5) 0.042(2) Uani 1 1 d . . . C4C C -0.0923(8) 0.8859(6) 0.4955(6) 0.0357(18) Uani 1 1 d . . . C4A C -0.3178(9) 0.9890(7) 0.4903(7) 0.052(2) Uani 1 1 d . . . C4B C -0.1323(8) 0.9936(6) 0.3491(6) 0.042(2) Uani 1 1 d . . . O1D O -0.0533(7) 0.4643(5) 0.2200(5) 0.0550(17) Uani 1 1 d . . . O1B O 0.0209(6) 0.6218(5) -0.0309(4) 0.0512(16) Uani 1 1 d . . . O1C O -0.3563(5) 0.6900(5) 0.2935(4) 0.0467(15) Uani 1 1 d . . . O1E O -0.3068(6) 0.8313(5) 0.0303(4) 0.0548(17) Uani 1 1 d . . . O1A O -0.3338(7) 0.5251(7) 0.0666(5) 0.074(2) Uani 1 1 d . . . O2C O 0.1470(6) 1.0248(4) 0.1147(4) 0.0481(15) Uani 1 1 d . . . O2B O 0.4566(6) 0.8159(6) 0.1757(5) 0.0587(18) Uani 1 1 d . . . O2D O 0.1062(7) 0.8235(5) -0.0686(5) 0.0556(17) Uani 1 1 d . . . O2E O 0.4439(6) 0.6491(5) -0.0226(5) 0.060(2) Uani 1 1 d . . . O2A O 0.4377(6) 0.9605(5) -0.0936(5) 0.067(2) Uani 1 1 d . . . O3E O 0.1619(6) 0.4423(4) 0.3536(4) 0.0451(15) Uani 1 1 d . . . O3C O 0.0678(6) 0.6575(5) 0.5546(4) 0.0479(15) Uani 1 1 d . . . O3B O 0.4593(6) 0.5844(5) 0.2413(5) 0.0584(19) Uani 1 1 d . . . O3D O 0.4076(6) 0.7509(4) 0.4515(5) 0.0572(18) Uani 1 1 d . . . O3A O 0.4014(6) 0.4412(5) 0.5239(5) 0.0575(19) Uani 1 1 d . . . O4C O -0.0163(6) 0.8812(5) 0.5348(4) 0.0486(15) Uani 1 1 d . . . O4B O -0.0872(7) 1.0539(5) 0.3049(5) 0.0587(18) Uani 1 1 d . . . O4E O -0.3817(6) 0.9115(5) 0.2966(5) 0.0561(17) Uani 1 1 d . . . O4A O -0.3921(7) 1.0419(6) 0.5320(6) 0.074(2) Uani 1 1 d . . . O4D O -0.3260(7) 0.7373(5) 0.5388(4) 0.0579(19) Uani 1 1 d . . . O100 O 0.2287(11) 0.1673(10) 0.3216(8) 0.120(4) Uani 1 1 d . . . C100 C 0.3367(14) 0.1428(12) 0.2566(12) 0.104(5) Uani 1 1 d . . . H10A H 0.3396 0.0773 0.2389 0.125 Uiso 1 1 calc R . . H10B H 0.4084 0.1410 0.2828 0.125 Uiso 1 1 calc R . . C101 C 0.3382(19) 0.216(2) 0.1775(11) 0.144(8) Uani 1 1 d . . . H10C H 0.3691 0.1851 0.1228 0.173 Uiso 1 1 calc R . . H10D H 0.3853 0.2673 0.1805 0.173 Uiso 1 1 calc R . . C102 C 0.1943(14) 0.2602(10) 0.1873(10) 0.088(4) Uani 1 1 d . . . H10E H 0.1788 0.3318 0.1890 0.106 Uiso 1 1 calc R . . H10F H 0.1607 0.2445 0.1386 0.106 Uiso 1 1 calc R . . C103 C 0.1429(15) 0.2098(13) 0.2720(9) 0.093(5) Uani 1 1 d . . . H10G H 0.0831 0.2578 0.3053 0.111 Uiso 1 1 calc R . . H10H H 0.1011 0.1590 0.2604 0.111 Uiso 1 1 calc R . . O110 O 0.6002(15) 0.2514(11) 0.2036(11) 0.079(5) Uiso 0.550(18) 1 d PD A 1 C113 C 0.669(3) 0.196(2) 0.2728(19) 0.095(9) Uiso 0.550(18) 1 d PD A 1 H11A H 0.6135 0.1672 0.3208 0.114 Uiso 0.550(18) 1 calc PR A 1 H11B H 0.7294 0.1428 0.2476 0.114 Uiso 0.550(18) 1 calc PR A 1 C111 C 0.642(3) 0.359(2) 0.300(2) 0.100(9) Uiso 0.550(18) 1 d PD A 1 H11C H 0.6017 0.3765 0.3589 0.120 Uiso 0.550(18) 1 calc PR A 1 H11D H 0.6844 0.4123 0.2706 0.120 Uiso 0.550(18) 1 calc PR A 1 C112 C 0.729(3) 0.2643(17) 0.308(2) 0.094(9) Uiso 0.550(18) 1 d PD A 1 H11E H 0.8086 0.2700 0.2716 0.113 Uiso 0.550(18) 1 calc PR A 1 H11F H 0.7393 0.2431 0.3687 0.113 Uiso 0.550(18) 1 calc PR A 1 C110 C 0.553(2) 0.3434(16) 0.2485(15) 0.071(6) Uiso 0.550(18) 1 d PD A 1 H11G H 0.5384 0.3999 0.2047 0.085 Uiso 0.550(18) 1 calc PR A 1 H11H H 0.4759 0.3372 0.2876 0.085 Uiso 0.550(18) 1 calc PR A 1 C123 C 0.705(4) 0.388(3) 0.299(3) 0.127(15) Uiso 0.450(18) 1 d PD A 2 H12A H 0.7651 0.3953 0.3337 0.153 Uiso 0.450(18) 1 calc PR A 2 H12B H 0.6853 0.4505 0.2630 0.153 Uiso 0.450(18) 1 calc PR A 2 C122 C 0.597(4) 0.363(3) 0.357(3) 0.116(13) Uiso 0.450(18) 1 d PD A 2 H12C H 0.6062 0.3557 0.4190 0.139 Uiso 0.450(18) 1 calc PR A 2 H12D H 0.5255 0.4132 0.3488 0.139 Uiso 0.450(18) 1 calc PR A 2 O120 O 0.756(4) 0.306(3) 0.240(3) 0.178(16) Uiso 0.450(18) 1 d PD A 2 C121 C 0.589(7) 0.271(6) 0.328(4) 0.21(3) Uiso 0.450(18) 1 d PD A 2 H12E H 0.5056 0.2741 0.3207 0.258 Uiso 0.450(18) 1 calc PR A 2 H12F H 0.6048 0.2197 0.3762 0.258 Uiso 0.450(18) 1 calc PR A 2 C120 C 0.668(5) 0.237(4) 0.247(4) 0.134(18) Uiso 0.450(18) 1 d PD A 2 H12G H 0.6253 0.2488 0.1968 0.161 Uiso 0.450(18) 1 calc PR A 2 H12H H 0.7057 0.1681 0.2549 0.161 Uiso 0.450(18) 1 calc PR 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 Ge1 0.0261(4) 0.0312(4) 0.0262(4) -0.0050(3) -0.0048(3) -0.0021(3) Ge2 0.0267(4) 0.0319(4) 0.0293(4) -0.0018(3) -0.0027(3) -0.0037(3) Ge3 0.0270(4) 0.0261(4) 0.0304(4) -0.0015(3) -0.0070(3) -0.0043(3) Ge4 0.0257(4) 0.0255(4) 0.0265(4) -0.0042(3) -0.0056(3) -0.0023(3) Br1 0.0458(5) 0.0377(4) 0.0443(5) 0.0051(3) -0.0116(4) -0.0017(4) Br2 0.0480(5) 0.0370(4) 0.0462(5) -0.0080(3) -0.0027(4) -0.0040(4) Br3 0.0445(5) 0.0305(4) 0.0463(5) -0.0016(3) -0.0120(4) -0.0106(3) Br4 0.0376(4) 0.0313(4) 0.0407(4) -0.0003(3) -0.0085(4) -0.0076(3) Mn1 0.0316(6) 0.0418(6) 0.0324(6) -0.0124(5) -0.0062(5) -0.0056(5) Mn2 0.0307(6) 0.0352(6) 0.0350(6) 0.0020(5) -0.0010(5) -0.0029(5) Mn3 0.0284(6) 0.0264(5) 0.0433(7) 0.0007(5) -0.0122(5) -0.0044(4) Mn4 0.0337(6) 0.0299(6) 0.0365(6) -0.0107(5) -0.0059(5) -0.0026(5) C1E 0.037(5) 0.061(5) 0.028(4) -0.019(4) -0.007(4) -0.011(4) C1D 0.041(5) 0.043(5) 0.039(4) -0.018(4) -0.005(4) -0.009(4) C1C 0.034(4) 0.029(4) 0.051(5) -0.001(3) -0.008(4) -0.010(3) C1B 0.034(5) 0.057(5) 0.044(5) -0.010(4) -0.008(4) -0.011(4) C1A 0.053(6) 0.064(6) 0.045(5) -0.015(4) -0.011(5) -0.013(5) C2E 0.037(5) 0.049(5) 0.043(5) -0.001(4) 0.006(4) -0.005(4) C2D 0.047(5) 0.043(5) 0.029(4) -0.002(3) 0.004(4) -0.002(4) C2C 0.027(4) 0.049(5) 0.035(4) 0.006(3) -0.006(3) -0.012(3) C2B 0.026(4) 0.050(5) 0.049(5) 0.007(4) 0.000(4) -0.008(4) C2A 0.033(4) 0.042(5) 0.057(5) 0.009(4) -0.001(4) 0.005(4) C3E 0.035(4) 0.033(4) 0.037(4) -0.004(3) -0.009(4) 0.002(3) C3D 0.039(5) 0.037(4) 0.053(5) 0.003(4) -0.022(4) -0.001(4) C3A 0.037(5) 0.039(5) 0.062(6) 0.004(4) -0.013(4) -0.018(4) C3C 0.039(5) 0.041(4) 0.037(4) -0.003(3) -0.020(4) -0.005(4) C3B 0.027(4) 0.038(4) 0.063(6) -0.002(4) -0.017(4) -0.007(3) C4E 0.031(4) 0.040(4) 0.044(5) -0.007(4) -0.001(4) 0.005(3) C4D 0.038(5) 0.052(5) 0.033(4) -0.016(4) 0.003(4) 0.000(4) C4C 0.039(5) 0.033(4) 0.037(4) -0.007(3) -0.008(4) -0.006(3) C4A 0.053(6) 0.046(5) 0.064(6) -0.021(4) -0.013(5) -0.012(4) C4B 0.046(5) 0.034(4) 0.049(5) -0.013(4) -0.016(4) -0.001(4) O1D 0.063(4) 0.038(3) 0.065(4) -0.010(3) -0.018(4) -0.001(3) O1B 0.048(4) 0.062(4) 0.039(3) -0.015(3) 0.003(3) -0.003(3) O1C 0.032(3) 0.059(4) 0.044(3) -0.013(3) 0.008(3) -0.002(3) O1E 0.049(4) 0.065(4) 0.045(3) -0.007(3) -0.015(3) 0.011(3) O1A 0.066(5) 0.100(6) 0.072(5) -0.043(4) -0.012(4) -0.032(5) O2C 0.052(4) 0.037(3) 0.051(4) -0.008(3) -0.006(3) 0.002(3) O2B 0.038(4) 0.074(5) 0.064(4) 0.002(4) -0.014(4) -0.010(3) O2D 0.059(4) 0.058(4) 0.052(4) 0.004(3) -0.024(4) -0.009(3) O2E 0.052(4) 0.046(4) 0.066(4) -0.010(3) 0.016(4) 0.005(3) O2A 0.056(4) 0.059(4) 0.066(4) 0.019(3) 0.017(4) -0.010(3) O3E 0.049(4) 0.038(3) 0.052(4) -0.005(3) -0.013(3) -0.011(3) O3C 0.049(4) 0.049(4) 0.043(3) -0.001(3) -0.006(3) -0.004(3) O3B 0.044(4) 0.063(4) 0.066(4) -0.014(3) 0.005(4) -0.015(3) O3D 0.053(4) 0.032(3) 0.099(5) -0.012(3) -0.036(4) -0.009(3) O3A 0.047(4) 0.038(3) 0.090(5) 0.028(3) -0.036(4) -0.014(3) O4C 0.048(4) 0.057(4) 0.045(3) -0.006(3) -0.014(3) -0.012(3) O4B 0.064(5) 0.044(4) 0.071(4) 0.005(3) -0.016(4) -0.020(3) O4E 0.043(4) 0.068(5) 0.059(4) -0.014(3) -0.019(4) 0.002(3) O4A 0.059(5) 0.069(5) 0.095(6) -0.055(4) 0.003(4) 0.002(4) O4D 0.063(4) 0.057(4) 0.051(4) -0.007(3) 0.010(3) -0.023(3) O100 0.085(8) 0.172(12) 0.094(7) -0.018(8) -0.008(7) -0.008(7) C100 0.080(10) 0.101(11) 0.122(13) 0.004(10) 0.012(10) -0.031(8) C101 0.116(16) 0.25(3) 0.074(10) -0.022(14) -0.025(11) -0.045(17) C102 0.106(11) 0.062(7) 0.089(9) -0.029(7) -0.011(9) 0.012(7) C103 0.093(11) 0.124(13) 0.069(8) 0.005(8) -0.018(8) -0.045(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Ge1 Br1 2.3908(13) . ? Ge1 Mn1 2.4859(16) . ? Ge1 Ge4 2.4889(12) . ? Ge1 Ge2 2.4946(13) . ? Ge2 Br2 2.3927(13) . ? Ge2 Mn2 2.4809(15) . ? Ge2 Ge3 2.4865(12) . ? Ge3 Br3 2.3898(12) . ? Ge3 Mn3 2.4850(17) . ? Ge3 Ge4 2.4906(13) . ? Ge4 Br4 2.3946(12) . ? Ge4 Mn4 2.4795(16) . ? Mn1 C1E 1.841(10) . ? Mn1 C1A 1.842(10) . ? Mn1 C1B 1.863(9) . ? Mn1 C1D 1.867(10) . ? Mn1 C1C 1.872(8) . ? Mn2 C2B 1.841(11) . ? Mn2 C2A 1.846(8) . ? Mn2 C2D 1.866(11) . ? Mn2 C2E 1.870(9) . ? Mn2 C2C 1.877(9) . ? Mn3 C3B 1.836(9) . ? Mn3 C3A 1.852(10) . ? Mn3 C3D 1.857(9) . ? Mn3 C3C 1.858(9) . ? Mn3 C3E 1.874(9) . ? Mn4 C4A 1.825(10) . ? Mn4 C4D 1.842(9) . ? Mn4 C4C 1.857(10) . ? Mn4 C4E 1.860(11) . ? Mn4 C4B 1.866(9) . ? C1E O1E 1.149(11) . ? C1D O1D 1.142(11) . ? C1C O1C 1.122(9) . ? C1B O1B 1.128(10) . ? C1A O1A 1.145(12) . ? C2E O2E 1.118(10) . ? C2D O2D 1.128(11) . ? C2C O2C 1.138(10) . ? C2B O2B 1.149(12) . ? C2A O2A 1.131(10) . ? C3E O3E 1.137(10) . ? C3D O3D 1.141(11) . ? C3A O3A 1.124(11) . ? C3C O3C 1.138(10) . ? C3B O3B 1.145(10) . ? C4E O4E 1.128(11) . ? C4D O4D 1.148(10) . ? C4C O4C 1.133(10) . ? C4A O4A 1.153(11) . ? C4B O4B 1.136(10) . ? O100 C103 1.349(18) . ? O100 C100 1.440(17) . ? C100 C101 1.48(2) . ? C101 C102 1.61(2) . ? C102 C103 1.464(17) . ? O110 C113 1.48(2) . ? O110 C110 1.48(2) . ? C113 C112 1.47(2) . ? C111 C110 1.47(2) . ? C111 C112 1.48(2) . ? C123 C122 1.45(2) . ? C123 O120 1.49(3) . ? C122 C121 1.42(8) . ? O120 C120 1.49(3) . ? C121 C120 1.46(2) . ? 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 Ge1 Mn1 112.31(5) . . ? Br1 Ge1 Ge4 100.43(5) . . ? Mn1 Ge1 Ge4 121.94(5) . . ? Br1 Ge1 Ge2 100.95(5) . . ? Mn1 Ge1 Ge2 126.08(5) . . ? Ge4 Ge1 Ge2 90.18(5) . . ? Br2 Ge2 Mn2 112.60(5) . . ? Br2 Ge2 Ge3 101.79(5) . . ? Mn2 Ge2 Ge3 123.24(5) . . ? Br2 Ge2 Ge1 99.58(5) . . ? Mn2 Ge2 Ge1 125.02(5) . . ? Ge3 Ge2 Ge1 89.60(5) . . ? Br3 Ge3 Mn3 113.25(5) . . ? Br3 Ge3 Ge2 102.21(5) . . ? Mn3 Ge3 Ge2 122.39(5) . . ? Br3 Ge3 Ge4 100.84(5) . . ? Mn3 Ge3 Ge4 123.31(5) . . ? Ge2 Ge3 Ge4 90.32(5) . . ? Br4 Ge4 Mn4 112.71(5) . . ? Br4 Ge4 Ge1 99.63(5) . . ? Mn4 Ge4 Ge1 124.35(5) . . ? Br4 Ge4 Ge3 98.00(5) . . ? Mn4 Ge4 Ge3 126.52(5) . . ? Ge1 Ge4 Ge3 89.64(5) . . ? C1E Mn1 C1A 90.7(4) . . ? C1E Mn1 C1B 91.2(4) . . ? C1A Mn1 C1B 94.9(4) . . ? C1E Mn1 C1D 178.1(4) . . ? C1A Mn1 C1D 91.2(4) . . ? C1B Mn1 C1D 88.8(4) . . ? C1E Mn1 C1C 89.5(3) . . ? C1A Mn1 C1C 93.7(4) . . ? C1B Mn1 C1C 171.3(4) . . ? C1D Mn1 C1C 90.3(4) . . ? C1E Mn1 Ge1 88.5(3) . . ? C1A Mn1 Ge1 177.7(3) . . ? C1B Mn1 Ge1 87.2(3) . . ? C1D Mn1 Ge1 89.6(3) . . ? C1C Mn1 Ge1 84.2(3) . . ? C2B Mn2 C2A 94.5(4) . . ? C2B Mn2 C2D 169.7(3) . . ? C2A Mn2 C2D 95.5(4) . . ? C2B Mn2 C2E 88.0(4) . . ? C2A Mn2 C2E 91.8(4) . . ? C2D Mn2 C2E 89.5(4) . . ? C2B Mn2 C2C 90.5(4) . . ? C2A Mn2 C2C 90.0(4) . . ? C2D Mn2 C2C 91.6(4) . . ? C2E Mn2 C2C 177.7(4) . . ? C2B Mn2 Ge2 86.5(2) . . ? C2A Mn2 Ge2 178.8(3) . . ? C2D Mn2 Ge2 83.5(2) . . ? C2E Mn2 Ge2 88.9(2) . . ? C2C Mn2 Ge2 89.3(2) . . ? C3B Mn3 C3A 97.4(4) . . ? C3B Mn3 C3D 87.2(4) . . ? C3A Mn3 C3D 92.0(4) . . ? C3B Mn3 C3C 168.7(4) . . ? C3A Mn3 C3C 93.8(4) . . ? C3D Mn3 C3C 90.2(4) . . ? C3B Mn3 C3E 90.2(4) . . ? C3A Mn3 C3E 88.7(4) . . ? C3D Mn3 C3E 177.4(4) . . ? C3C Mn3 C3E 92.3(4) . . ? C3B Mn3 Ge3 85.8(3) . . ? C3A Mn3 Ge3 176.8(3) . . ? C3D Mn3 Ge3 88.6(3) . . ? C3C Mn3 Ge3 83.1(3) . . ? C3E Mn3 Ge3 90.8(3) . . ? C4A Mn4 C4D 89.1(4) . . ? C4A Mn4 C4C 93.6(4) . . ? C4D Mn4 C4C 91.0(4) . . ? C4A Mn4 C4E 92.7(4) . . ? C4D Mn4 C4E 90.4(4) . . ? C4C Mn4 C4E 173.6(3) . . ? C4A Mn4 C4B 95.0(4) . . ? C4D Mn4 C4B 175.9(4) . . ? C4C Mn4 C4B 88.3(4) . . ? C4E Mn4 C4B 89.8(4) . . ? C4A Mn4 Ge4 176.5(3) . . ? C4D Mn4 Ge4 87.5(2) . . ? C4C Mn4 Ge4 87.0(2) . . ? C4E Mn4 Ge4 86.9(2) . . ? C4B Mn4 Ge4 88.4(3) . . ? O1E C1E Mn1 179.3(8) . . ? O1D C1D Mn1 174.4(8) . . ? O1C C1C Mn1 178.6(8) . . ? O1B C1B Mn1 179.3(9) . . ? O1A C1A Mn1 179.1(10) . . ? O2E C2E Mn2 176.8(9) . . ? O2D C2D Mn2 178.3(7) . . ? O2C C2C Mn2 176.2(7) . . ? O2B C2B Mn2 178.5(8) . . ? O2A C2A Mn2 178.7(10) . . ? O3E C3E Mn3 174.2(7) . . ? O3D C3D Mn3 176.9(8) . . ? O3A C3A Mn3 177.6(9) . . ? O3C C3C Mn3 178.0(8) . . ? O3B C3B Mn3 179.5(9) . . ? O4E C4E Mn4 176.7(8) . . ? O4D C4D Mn4 177.7(8) . . ? O4C C4C Mn4 175.8(7) . . ? O4A C4A Mn4 175.0(8) . . ? O4B C4B Mn4 177.6(8) . . ? C103 O100 C100 103.6(13) . . ? O100 C100 C101 111.2(15) . . ? C100 C101 C102 99.3(14) . . ? C103 C102 C101 103.4(13) . . ? O100 C103 C102 112.5(13) . . ? C113 O110 C110 97.0(18) . . ? C112 C113 O110 110(2) . . ? C110 C111 C112 107(2) . . ? C113 C112 C111 101(2) . . ? C111 C110 O110 109.0(19) . . ? C122 C123 O120 109(4) . . ? C121 C122 C123 101(4) . . ? C120 O120 C123 111(4) . . ? C122 C121 C120 120(6) . . ? C121 C120 O120 97(4) . . ? _diffrn_measured_fraction_theta_max 0.924 _diffrn_reflns_theta_full 27.01 _diffrn_measured_fraction_theta_full 0.924 _refine_diff_density_max 1.020 _refine_diff_density_min -0.995 _refine_diff_density_rms 0.151