# Supplementary Material (ESI) for ChemComm # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 182/1502 data_MnGaPO-3 _audit_creation_method SHELXL-97 _chemical_name_systematic ; piperazinum manganese gallium phosphate ; _chemical_formula_moiety '(C4H12N2)2Mn2Ga5(H2O)(PO4)8 ' _chemical_formula_sum 'C8 H26 Ga5 Mn2 N4 O33 P8' _chemical_formula_weight 1412.57 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ga' 'Ga' 0.2307 1.6083 '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' _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 9.1314(2) _cell_length_b 12.7496(1) _cell_length_c 14.7479(3) _cell_angle_alpha 89.480(1) _cell_angle_beta 86.249(1) _cell_angle_gamma 72.419(1) _cell_volume 1633.17(5) _cell_formula_units_Z 2 _cell_measurement_temperature 295 _cell_measurement_reflns_used 8192 _cell_measurement_theta_min 1.38 _cell_measurement_theta_max 25 _exptl_crystal_description tabular _exptl_crystal_colour light-brown _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.03 _exptl_crystal_density_diffrn 2.872 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1382 _exptl_absorpt_coefficient_mu 5.337 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.6026 _exptl_absorpt_correction_T_max 0.9280 _exptl_absorpt_process_details ; The absorption correction was based on symmetry-equivalent reflections using the SADABS program. Sheldric, G. M. (1996). SADABS. Siemen Area Detector Absorption Correction Software. University of Gottingen, Germany. ; _exptl_special_details ; The data collection nominally covered a hemisphere of reciprocal space, by a combination of three sets of exposures; each set had a different \f angle for the crystal and each exposure covered 0.3\% in \w. The crystal-to-detector distance was 5 cm. Coverage of the unique set is over 97% complete to at least 28\% in \q. Crystal decay was monitored by repeating the initial frames at the end of data collection and analyzing the duplicate reflections. ; _diffrn_ambient_temperature 295 _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 'Brucker Smart-CCD diffractometer' _diffrn_measurement_method '\w scans' _diffrn_reflns_number 17240 _diffrn_reflns_av_R_equivalents 0.0516 _diffrn_reflns_av_sigmaI/netI 0.0816 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.38 _diffrn_reflns_theta_max 29.05 _reflns_number_total 7814 _reflns_number_gt 5536 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Siemens, 1995)' _computing_cell_refinement 'SMART (Siemens, 1995)' _computing_data_reduction 'SAINT (Siemens, 1995)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'Siemens SHELXTL' _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^)+(0.0888P)^2^+1.1850P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001\cFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_extinction_coef '\c = 0.0005(3)' _refine_ls_number_reflns 7814 _refine_ls_number_parameters 542 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0873 _refine_ls_R_factor_gt 0.0567 _refine_ls_wR_factor_ref 0.1559 _refine_ls_wR_factor_gt 0.1386 _refine_ls_goodness_of_fit_ref 0.981 _refine_ls_shift/su_max 0.013 _refine_ls_shift/su_mean 0.001 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 Ga1 Ga -0.04297(8) 0.13329(6) 0.38984(5) 0.01590(18) Uani 1 1 d . . . Ga2 Ga -0.05719(8) 0.12796(6) 0.13990(5) 0.01722(19) Uani 1 1 d . . . Ga3 Ga 0.31459(8) 0.30723(6) 0.24511(5) 0.01838(19) Uani 1 1 d . . . Ga4 Ga -0.05643(8) 0.64475(7) 0.38006(5) 0.02004(19) Uani 1 1 d . . . Ga5 Ga 0.32004(8) 0.80991(7) 0.23424(5) 0.01803(19) Uani 1 1 d . . . Mn1 Mn -0.18031(10) 0.43532(9) 0.25679(7) 0.0160(2) Uani 1 1 d . . . Mn2 Mn -0.03684(10) 0.70062(8) 0.10687(6) 0.0106(2) Uani 1 1 d . . . P1 P -0.32689(18) 0.26447(14) 0.28271(12) 0.0128(3) Uani 1 1 d . . . P2 P 0.22023(18) 0.07464(14) 0.28312(12) 0.0131(3) Uani 1 1 d . . . P3 P 0.04257(19) 0.36938(14) 0.39916(12) 0.0143(3) Uani 1 1 d . . . P4 P 0.0921(2) 0.32687(16) 0.09304(12) 0.0190(4) Uani 1 1 d . . . P5 P -0.31392(19) 0.69280(14) 0.24489(13) 0.0168(4) Uani 1 1 d . . . P6 P 0.23305(19) 0.57554(15) 0.23019(12) 0.0160(4) Uani 1 1 d . . . P7 P 0.03712(18) 0.86590(14) 0.39481(12) 0.0137(3) Uani 1 1 d . . . P8 P 0.14320(18) 0.87908(14) 0.06277(12) 0.0134(3) Uani 1 1 d . . . O1 O -0.3538(6) 0.3825(4) 0.3166(3) 0.0234(11) Uani 1 1 d . . . O2 O -0.2558(5) 0.1799(4) 0.3553(3) 0.0157(10) Uani 1 1 d . . . O3 O -0.4766(5) 0.2473(4) 0.2589(4) 0.0279(13) Uani 1 1 d . . . O4 O -0.2133(5) 0.2514(4) 0.1990(3) 0.0226(11) Uani 1 1 d . . . O5 O 0.0514(5) 0.1065(4) 0.2538(3) 0.0145(9) Uani 1 1 d . . . O6 O 0.3173(5) -0.0359(4) 0.2452(3) 0.0186(10) Uani 1 1 d . . . O7 O 0.1894(5) 0.0764(4) 0.3876(3) 0.0195(10) Uani 1 1 d . . . O8 O 0.3016(5) 0.1574(4) 0.2499(3) 0.0214(11) Uani 1 1 d . . . O9 O -0.0605(5) 0.4782(4) 0.3602(3) 0.0211(11) Uani 1 1 d . . . O10 O 0.0454(8) 0.3834(5) 0.4999(4) 0.0387(15) Uani 1 1 d . . . O11 O -0.0310(5) 0.2839(4) 0.3720(4) 0.0246(11) Uani 1 1 d . . . O12 O 0.2090(5) 0.3451(4) 0.3589(4) 0.0247(11) Uani 1 1 d . . . O13 O -0.0249(8) 0.4087(5) 0.1528(5) 0.0512(18) Uani 1 1 d . . . O14 O 0.2555(6) 0.3109(5) 0.1229(4) 0.0329(14) Uani 1 1 d . . . O15 O 0.0650(6) 0.2154(4) 0.0881(4) 0.0278(12) Uani 1 1 d . . . O16 O 0.0928(7) 0.3697(6) -0.0055(4) 0.0492(18) Uani 1 1 d . . . O17 O -0.3064(7) 0.5820(5) 0.2049(5) 0.0415(16) Uani 1 1 d . . . O18 O -0.2132(7) 0.7466(5) 0.1855(4) 0.0434(16) Uani 1 1 d . . . O19 O -0.2530(5) 0.6772(4) 0.3397(4) 0.0255(11) Uani 1 1 d . . . O20 O -0.4746(6) 0.7723(4) 0.2558(4) 0.0321(14) Uani 1 1 d . . . O21 O 0.3310(5) 0.4568(4) 0.2272(4) 0.0249(12) Uani 1 1 d . . . O22 O 0.1380(8) 0.5973(5) 0.1467(5) 0.053(2) Uani 1 1 d . . . O23 O 0.1353(6) 0.5974(5) 0.3195(4) 0.0366(15) Uani 1 1 d . . . O24 O 0.3386(6) 0.6486(4) 0.2277(4) 0.0249(12) Uani 1 1 d . . . O25 O -0.0701(6) 0.7948(4) 0.3885(4) 0.0306(13) Uani 1 1 d . . . O26 O 0.1698(6) 0.8287(5) 0.3242(4) 0.0344(14) Uani 1 1 d . . . O27 O 0.1062(6) 0.8543(5) 0.4859(3) 0.0297(13) Uani 1 1 d . . . O28 O -0.0623(5) 0.9833(4) 0.3791(4) 0.0217(11) Uani 1 1 d . . . O29 O 0.0102(5) 0.8359(4) 0.1000(3) 0.0220(11) Uani 1 1 d . . . O30 O 0.2905(5) 0.8213(4) 0.1113(3) 0.0197(10) Uani 1 1 d . . . O31 O 0.1835(5) 0.8516(4) -0.0371(3) 0.0185(10) Uani 1 1 d . . . O32 O 0.0988(5) 1.0018(4) 0.0812(3) 0.0177(10) Uani 1 1 d . . . O33 O -0.1655(5) 0.0177(4) 0.1986(3) 0.0219(11) Uani 1 1 d . . . N1 N 0.6411(9) 0.5224(8) 0.0151(6) 0.055(2) Uani 1 1 d . . . C1 C 0.6104(12) 0.4244(8) 0.0505(7) 0.049(3) Uani 1 1 d . . . C2 C 0.4958(11) 0.6114(7) 0.0056(7) 0.043(2) Uani 1 1 d . . . N2 N 0.4045(7) 0.4960(6) 0.4290(4) 0.0302(16) Uani 1 1 d . . . C3 C 0.4199(11) 0.4189(8) 0.5052(6) 0.038(2) Uani 1 1 d . . . C4 C 0.4277(12) 0.6011(7) 0.4549(6) 0.043(2) Uani 1 1 d . . . N3 N 0.3860(6) 0.0607(5) 0.0671(4) 0.0234(13) Uani 1 1 d . . . C5 C 0.5496(8) 0.0194(8) 0.0879(5) 0.035(2) Uani 1 1 d . . . C6 C 0.3698(10) 0.0804(9) -0.0329(6) 0.045(2) Uani 1 1 d . . . N4 N 0.6278(7) 0.0390(5) 0.4756(4) 0.0247(14) Uani 1 1 d . . . C7 C 0.4919(8) 0.1090(6) 0.5304(5) 0.0269(17) Uani 1 1 d . . . C8 C 0.5850(8) -0.0384(7) 0.4151(5) 0.0269(17) Uani 1 1 d . . . H1 H 0.6772 0.5537 0.0531 0.050 Uiso 1 1 d . . . H2 H 0.7011 0.5204 -0.0424 0.050 Uiso 1 1 d . . . H3 H 0.5748 0.4461 0.1107 0.050 Uiso 1 1 d . . . H4 H 0.6772 0.3666 0.0653 0.050 Uiso 1 1 d . . . H5 H 0.5047 0.6693 -0.0129 0.050 Uiso 1 1 d . . . H6 H 0.4440 0.6313 0.0670 0.050 Uiso 1 1 d . . . H7 H 0.4589 0.4574 0.3849 0.050 Uiso 1 1 d . . . H8 H 0.3048 0.5119 0.4131 0.080 Uiso 1 1 d . . . H9 H 0.3966 0.3578 0.4874 0.050 Uiso 1 1 d . . . H10 H 0.3231 0.4978 0.5442 0.050 Uiso 1 1 d . . . H11 H 0.3546 0.6267 0.4941 0.050 Uiso 1 1 d . . . H12 H 0.4221 0.6733 0.3958 0.050 Uiso 1 1 d . . . H13 H 0.3388 0.0182 0.0917 0.050 Uiso 1 1 d . . . H14 H 0.3178 0.1296 0.0695 0.050 Uiso 1 1 d . . . H15 H 0.5646 0.0057 0.1525 0.050 Uiso 1 1 d . . . H16 H 0.5828 0.0926 0.0744 0.050 Uiso 1 1 d . . . H17 H 0.4276 0.1434 -0.0463 0.050 Uiso 1 1 d . . . H18 H 0.2848 0.1011 -0.0513 0.050 Uiso 1 1 d . . . H19 H 0.7050 -0.0018 0.5103 0.050 Uiso 1 1 d . . . H20 H 0.6637 0.0797 0.4396 0.050 Uiso 1 1 d . . . H21 H 0.5069 0.1623 0.5771 0.050 Uiso 1 1 d . . . H22 H 0.4290 0.1422 0.4752 0.050 Uiso 1 1 d . . . H23 H 0.5100 0.0008 0.3611 0.050 Uiso 1 1 d . . . H24 H 0.6770 -0.0825 0.3833 0.050 Uiso 1 1 d . . . H25 H -0.1244 -0.0398 0.1819 0.050 Uiso 1 1 d . . . H26 H -0.1772 0.0595 0.2489 0.050 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 Ga1 0.0085(3) 0.0193(4) 0.0177(4) 0.0025(3) -0.0012(3) -0.0010(3) Ga2 0.0098(3) 0.0218(4) 0.0174(4) 0.0009(3) -0.0009(3) -0.0009(3) Ga3 0.0089(3) 0.0205(4) 0.0245(4) 0.0010(3) -0.0039(3) -0.0020(3) Ga4 0.0103(3) 0.0297(5) 0.0172(4) 0.0037(3) -0.0001(3) -0.0019(3) Ga5 0.0071(3) 0.0281(4) 0.0155(4) 0.0044(3) -0.0008(3) -0.0003(3) Mn1 0.0051(4) 0.0215(6) 0.0193(5) 0.0028(4) -0.0011(4) -0.0011(4) Mn2 0.0041(4) 0.0132(5) 0.0140(5) 0.0027(4) -0.0023(4) -0.0018(4) P1 0.0055(7) 0.0148(8) 0.0161(8) 0.0029(7) -0.0014(6) 0.0000(6) P2 0.0057(7) 0.0161(9) 0.0152(8) 0.0022(7) -0.0010(6) 0.0000(6) P3 0.0111(7) 0.0143(9) 0.0163(9) 0.0017(7) -0.0033(7) -0.0015(7) P4 0.0148(8) 0.0235(10) 0.0166(9) 0.0033(7) -0.0032(7) -0.0022(7) P5 0.0088(7) 0.0138(9) 0.0249(10) 0.0020(7) -0.0034(7) 0.0017(7) P6 0.0086(7) 0.0168(9) 0.0212(9) 0.0020(7) -0.0017(7) -0.0014(7) P7 0.0089(7) 0.0149(9) 0.0139(8) 0.0039(7) 0.0023(6) 0.0008(7) P8 0.0082(7) 0.0147(8) 0.0153(8) 0.0026(7) -0.0014(6) -0.0003(6) O1 0.024(3) 0.014(3) 0.028(3) -0.001(2) -0.009(2) 0.003(2) O2 0.012(2) 0.017(2) 0.017(2) 0.0069(19) -0.0038(18) -0.0028(19) O3 0.006(2) 0.026(3) 0.051(4) 0.010(3) -0.011(2) -0.002(2) O4 0.013(2) 0.034(3) 0.015(2) 0.004(2) 0.0020(19) 0.001(2) O5 0.0044(19) 0.021(2) 0.013(2) -0.0012(19) -0.0008(17) 0.0027(18) O6 0.011(2) 0.013(2) 0.027(3) 0.000(2) 0.002(2) 0.0031(19) O7 0.007(2) 0.028(3) 0.018(2) 0.005(2) -0.0015(18) 0.003(2) O8 0.014(2) 0.020(3) 0.030(3) 0.002(2) 0.004(2) -0.008(2) O9 0.015(2) 0.019(3) 0.024(3) 0.005(2) -0.007(2) 0.004(2) O10 0.068(4) 0.033(3) 0.016(3) 0.005(2) -0.012(3) -0.013(3) O11 0.014(2) 0.022(3) 0.037(3) -0.006(2) -0.005(2) -0.003(2) O12 0.012(2) 0.024(3) 0.037(3) 0.000(2) -0.003(2) -0.004(2) O13 0.061(4) 0.029(4) 0.057(4) -0.016(3) 0.030(4) -0.010(3) O14 0.030(3) 0.043(4) 0.034(3) 0.010(3) -0.015(3) -0.021(3) O15 0.017(2) 0.030(3) 0.038(3) -0.012(3) 0.005(2) -0.012(2) O16 0.038(3) 0.077(5) 0.032(3) 0.031(3) -0.012(3) -0.014(3) O17 0.041(4) 0.020(3) 0.059(4) -0.008(3) -0.019(3) 0.001(3) O18 0.044(4) 0.045(4) 0.034(3) 0.005(3) 0.018(3) -0.007(3) O19 0.016(2) 0.030(3) 0.029(3) 0.004(2) -0.008(2) -0.002(2) O20 0.012(2) 0.023(3) 0.056(4) -0.010(3) -0.014(2) 0.004(2) O21 0.014(2) 0.015(3) 0.042(3) 0.001(2) -0.001(2) 0.000(2) O22 0.069(5) 0.030(4) 0.066(5) 0.015(3) -0.055(4) -0.016(3) O23 0.031(3) 0.026(3) 0.051(4) -0.004(3) 0.024(3) -0.011(3) O24 0.018(2) 0.021(3) 0.036(3) -0.004(2) 0.009(2) -0.008(2) O25 0.019(3) 0.022(3) 0.052(4) 0.011(3) -0.011(2) -0.007(2) O26 0.035(3) 0.026(3) 0.036(3) 0.000(3) 0.024(3) -0.006(3) O27 0.019(3) 0.045(4) 0.017(3) 0.008(2) -0.006(2) 0.002(2) O28 0.012(2) 0.015(3) 0.034(3) 0.006(2) -0.004(2) 0.0018(19) O29 0.018(2) 0.026(3) 0.023(3) 0.003(2) 0.003(2) -0.008(2) O30 0.012(2) 0.028(3) 0.014(2) 0.000(2) -0.0028(19) 0.001(2) O31 0.012(2) 0.025(3) 0.013(2) 0.000(2) 0.0014(18) 0.001(2) O32 0.012(2) 0.020(3) 0.018(2) 0.000(2) 0.0012(19) 0.0001(19) O33 0.020(2) 0.024(3) 0.021(3) -0.006(2) 0.000(2) -0.005(2) N1 0.041(5) 0.080(7) 0.050(5) -0.008(5) -0.003(4) -0.028(5) C1 0.055(6) 0.037(6) 0.038(6) 0.007(4) -0.012(5) 0.011(5) C2 0.043(5) 0.023(5) 0.061(7) 0.000(4) 0.013(5) -0.010(4) N2 0.020(3) 0.048(5) 0.021(3) -0.005(3) -0.004(3) -0.008(3) C3 0.054(6) 0.043(5) 0.031(5) 0.006(4) -0.005(4) -0.034(5) C4 0.061(6) 0.030(5) 0.028(5) 0.005(4) -0.011(4) 0.000(4) N3 0.010(3) 0.029(4) 0.025(3) -0.004(3) 0.007(2) 0.001(2) C5 0.015(3) 0.061(6) 0.024(4) -0.007(4) 0.002(3) -0.007(4) C6 0.026(4) 0.058(6) 0.033(5) 0.013(5) -0.010(4) 0.014(4) N4 0.016(3) 0.034(4) 0.027(3) 0.013(3) -0.001(3) -0.014(3) C7 0.020(4) 0.025(4) 0.032(4) -0.005(3) -0.002(3) -0.001(3) C8 0.014(3) 0.042(5) 0.021(4) -0.004(3) 0.008(3) -0.005(3) _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 Ga1 O27 1.878(5) 2_566 yes Ga1 O2 1.953(4) . yes Ga1 O11 1.970(5) . yes Ga1 O28 1.981(5) 1_545 yes Ga1 O7 2.023(4) . yes Ga1 O5 2.120(4) . yes Ga1 P2 2.693(2) . no Ga2 O15 1.923(5) . yes Ga2 O31 1.933(5) 2_565 yes Ga2 O4 1.943(5) . yes Ga2 O32 1.961(5) 1_545 yes Ga2 O5 1.981(4) . yes Ga2 O33 2.101(5) . yes Ga3 O3 1.851(4) 1_655 yes Ga3 O12 1.871(5) . yes Ga3 O14 1.911(5) . yes Ga3 O8 1.950(5) . yes Ga3 O21 1.972(5) . yes Ga4 O10 1.806(5) 2_566 yes Ga4 O23 1.843(5) . yes Ga4 O19 1.853(5) . yes Ga4 O25 1.884(5) . yes Ga4 O9 2.158(5) . yes Ga5 O26 1.808(5) . yes Ga5 O20 1.838(5) 1_655 yes Ga5 O30 1.849(5) . yes Ga5 O6 1.966(5) 1_565 yes Ga5 O24 2.015(5) . yes Mn1 O13 1.979(6) . yes Mn1 O1 2.047(5) . yes Mn1 O17 2.049(6) . yes Mn1 O9 2.102(5) . yes Mn1 P1 2.892(2) . no Mn1 P3 2.958(2) . no Mn2 O22 1.862(6) . yes Mn2 O18 1.866(6) . yes Mn2 O29 1.899(5) . yes Mn2 O16 1.923(7) 2_565 yes P1 O3 1.512(5) . yes P1 O1 1.533(5) . yes P1 O4 1.536(5) . yes P1 O2 1.542(5) . yes P2 O6 1.510(5) . yes P2 O8 1.524(5) . yes P2 O7 1.548(5) . yes P2 O5 1.561(4) . yes P3 O10 1.501(5) . yes P3 O11 1.512(5) . yes P3 O12 1.536(5) . yes P3 O9 1.552(5) . yes P4 O13 1.492(6) . yes P4 O15 1.517(5) . yes P4 O14 1.537(5) . yes P4 O16 1.549(6) . yes P5 O20 1.510(5) . yes P5 O17 1.516(6) . yes P5 O19 1.528(5) . yes P5 O18 1.532(6) . yes P6 O21 1.507(5) . yes P6 O23 1.520(6) . yes P6 O24 1.527(5) . yes P6 O22 1.528(6) . yes P7 O26 1.508(5) . yes P7 O27 1.509(5) . yes P7 O28 1.523(5) . yes P7 O25 1.529(5) . yes P8 O31 1.512(5) . yes P8 O32 1.515(5) . yes P8 O30 1.543(5) . yes P8 O29 1.547(5) . yes O3 Ga3 1.851(4) 1_455 no O6 Ga5 1.966(5) 1_545 no O10 Ga4 1.806(5) 2_566 no O16 Mn2 1.923(7) 2_565 no O20 Ga5 1.838(5) 1_455 no O27 Ga1 1.878(5) 2_566 no O28 Ga1 1.981(5) 1_565 no O31 Ga2 1.933(5) 2_565 no O32 Ga2 1.961(5) 1_565 no O33 H25 0.7506 . yes O33 H26 0.8994 . yes N1 C1 1.447(13) . yes N1 C2 1.477(12) . yes N1 H1 0.8307 . yes N1 H2 0.9745 . yes C1 C2 1.488(14) 2_665 yes C1 H3 0.9402 . yes C1 H4 0.8402 . yes C2 C1 1.488(14) 2_665 no C2 H5 0.8091 . yes C2 H6 0.9918 . yes N2 C3 1.471(11) . yes N2 C4 1.475(11) . yes N2 H7 0.8532 . yes N2 H8 0.9170 . yes C3 C4 1.496(13) 2_666 yes C3 H9 0.9125 . yes C3 H10 1.2373 . yes C4 C3 1.496(13) 2_666 no C4 H11 0.8411 . yes C4 H12 1.2547 . yes N3 C5 1.478(9) . yes N3 C6 1.503(10) . yes N3 H13 0.8534 . yes N3 H14 0.9104 . yes C5 C6 1.481(13) 2_655 yes C5 H15 0.9773 . yes C5 H16 1.0787 . yes C6 C5 1.481(13) 2_655 no C6 H17 1.0969 . yes C6 H18 0.8050 . yes N4 C8 1.490(10) . yes N4 C7 1.485(9) . yes N4 H19 0.9221 . yes N4 H20 0.8561 . yes C7 C8 1.498(11) 2_656 yes C7 H21 1.0163 . yes C7 H22 1.0388 . yes C8 C7 1.498(11) 2_656 no C8 H23 1.0996 . yes C8 H24 0.9537 . yes 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 O27 Ga1 O2 91.9(2) 2_566 . yes O27 Ga1 O11 98.0(2) 2_566 . yes O2 Ga1 O11 90.37(19) . . yes O27 Ga1 O28 93.3(2) 2_566 1_545 yes O2 Ga1 O28 83.89(19) . 1_545 yes O11 Ga1 O28 167.5(2) . 1_545 yes O27 Ga1 O7 104.1(2) 2_566 . yes O2 Ga1 O7 163.83(19) . . yes O11 Ga1 O7 89.7(2) . . yes O28 Ga1 O7 92.7(2) 1_545 . yes O27 Ga1 O5 173.66(19) 2_566 . yes O2 Ga1 O5 93.90(17) . . yes O11 Ga1 O5 84.6(2) . . yes O28 Ga1 O5 84.7(2) 1_545 . yes O7 Ga1 O5 70.01(17) . . yes O27 Ga1 P2 138.91(16) 2_566 . yes O2 Ga1 P2 129.23(14) . . yes O11 Ga1 P2 84.25(15) . . yes O28 Ga1 P2 90.77(15) 1_545 . yes O7 Ga1 P2 34.78(14) . . yes O5 Ga1 P2 35.37(11) . . yes O15 Ga2 O31 93.2(2) . 2_565 yes O15 Ga2 O4 94.9(2) . . yes O31 Ga2 O4 88.1(2) 2_565 . yes O15 Ga2 O32 86.0(2) . 1_545 yes O31 Ga2 O32 92.00(19) 2_565 1_545 yes O4 Ga2 O32 179.1(2) . 1_545 yes O15 Ga2 O5 92.2(2) . . yes O31 Ga2 O5 173.55(18) 2_565 . yes O4 Ga2 O5 88.04(19) . . ? O32 Ga2 O5 91.82(19) 1_545 . yes O15 Ga2 O33 173.1(2) . . ? O31 Ga2 O33 91.00(19) 2_565 . yes O4 Ga2 O33 90.7(2) . . ? O32 Ga2 O33 88.41(19) 1_545 . yes O5 Ga2 O33 83.91(18) . . yes O3 Ga3 O12 109.9(2) 1_655 . yes O3 Ga3 O14 115.1(2) 1_655 . yes O12 Ga3 O14 134.9(2) . . yes O3 Ga3 O8 87.2(2) 1_655 . yes O12 Ga3 O8 93.1(2) . . yes O14 Ga3 O8 86.9(2) . . yes O3 Ga3 O21 92.9(2) 1_655 . yes O12 Ga3 O21 92.2(2) . . yes O14 Ga3 O21 87.9(2) . . yes O8 Ga3 O21 174.3(2) . . yes O10 Ga4 O23 111.3(3) 2_566 . yes O10 Ga4 O19 114.3(3) 2_566 . yes O23 Ga4 O19 131.9(3) . . yes O10 Ga4 O25 96.6(3) 2_566 . yes O23 Ga4 O25 97.4(2) . . yes O19 Ga4 O25 92.2(2) . . yes O10 Ga4 O9 87.9(2) 2_566 . yes O23 Ga4 O9 84.9(2) . . yes O19 Ga4 O9 82.0(2) . . yes O25 Ga4 O9 173.7(2) . . yes O26 Ga5 O20 122.9(3) . 1_655 yes O26 Ga5 O30 125.5(2) . . yes O20 Ga5 O30 111.6(2) 1_655 . yes O26 Ga5 O6 91.4(2) . 1_565 yes O20 Ga5 O6 86.8(2) 1_655 1_565 yes O30 Ga5 O6 93.1(2) . 1_565 yes O26 Ga5 O24 89.8(2) . . yes O20 Ga5 O24 88.9(2) 1_655 . yes O30 Ga5 O24 89.7(2) . . yes O6 Ga5 O24 175.5(2) 1_565 . yes O13 Mn1 O1 143.4(2) . . yes O13 Mn1 O17 92.2(3) . . yes O1 Mn1 O17 100.1(2) . . yes O13 Mn1 O9 101.5(3) . . yes O1 Mn1 O9 108.13(19) . . yes O17 Mn1 O9 105.1(2) . . yes O13 Mn1 P1 114.17(19) . . yes O1 Mn1 P1 30.49(14) . . yes O17 Mn1 P1 117.80(17) . . yes O9 Mn1 P1 121.19(14) . . yes O13 Mn1 P3 96.1(2) . . yes O1 Mn1 P3 98.89(14) . . yes O17 Mn1 P3 135.18(17) . . yes O9 Mn1 P3 30.07(13) . . yes P1 Mn1 P3 98.52(5) . . yes O22 Mn2 O18 119.1(3) . . yes O22 Mn2 O29 105.9(2) . . yes O18 Mn2 O29 98.1(2) . . yes O22 Mn2 O16 104.6(3) . 2_565 yes O18 Mn2 O16 106.0(3) . 2_565 yes O29 Mn2 O16 124.3(2) . 2_565 yes O3 P1 O1 110.7(3) . . yes O3 P1 O4 111.7(3) . . yes O1 P1 O4 104.9(3) . . yes O3 P1 O2 108.4(3) . . yes O1 P1 O2 111.3(3) . . yes O4 P1 O2 109.9(3) . . yes O3 P1 Mn1 136.4(2) . . no O1 P1 Mn1 42.7(2) . . no O4 P1 Mn1 63.9(2) . . no O2 P1 Mn1 113.74(18) . . no O6 P2 O8 106.2(3) . . yes O6 P2 O7 113.7(3) . . yes O8 P2 O7 113.1(3) . . yes O6 P2 O5 112.4(3) . . yes O8 P2 O5 111.8(3) . . yes O7 P2 O5 99.8(2) . . yes O6 P2 Ga1 131.32(19) . . no O8 P2 Ga1 122.4(2) . . no O7 P2 Ga1 48.19(16) . . no O5 P2 Ga1 51.83(17) . . no O10 P3 O11 114.3(3) . . yes O10 P3 O12 107.1(3) . . yes O11 P3 O12 112.5(3) . . yes O10 P3 O9 108.6(3) . . yes O11 P3 O9 104.1(3) . . yes O12 P3 O9 110.1(3) . . yes O10 P3 Mn1 138.4(3) . . no O11 P3 Mn1 64.1(2) . . no O12 P3 Mn1 111.4(2) . . no O9 P3 Mn1 42.75(19) . . no O13 P4 O15 114.1(3) . . yes O13 P4 O14 111.1(4) . . yes O15 P4 O14 108.9(3) . . yes O13 P4 O16 110.3(4) . . yes O15 P4 O16 106.6(4) . . yes O14 P4 O16 105.4(3) . . yes O20 P5 O17 113.9(3) . . yes O20 P5 O19 106.4(3) . . yes O17 P5 O19 109.6(3) . . yes O20 P5 O18 108.4(4) . . yes O17 P5 O18 110.1(4) . . yes O19 P5 O18 108.1(3) . . yes O21 P6 O23 108.7(3) . . yes O21 P6 O24 108.7(3) . . yes O23 P6 O24 108.1(3) . . yes O21 P6 O22 108.3(3) . . yes O23 P6 O22 113.3(4) . . yes O24 P6 O22 109.6(3) . . yes O26 P7 O27 106.6(3) . . yes O26 P7 O28 112.0(3) . . yes O27 P7 O28 111.7(3) . . yes O26 P7 O25 109.8(3) . . yes O27 P7 O25 111.3(3) . . yes O28 P7 O25 105.4(3) . . yes O31 P8 O32 112.0(3) . . yes O31 P8 O30 105.6(3) . . yes O32 P8 O30 109.1(3) . . yes O31 P8 O29 111.6(3) . . yes O32 P8 O29 108.8(3) . . yes O30 P8 O29 109.7(3) . . yes P1 O1 Mn1 106.8(3) . . yes P1 O2 Ga1 127.8(3) . . yes P1 O3 Ga3 148.3(4) . 1_455 yes P1 O4 Ga2 134.6(3) . . yes P2 O5 Ga2 138.3(3) . . yes P2 O5 Ga1 92.8(2) . . yes Ga2 O5 Ga1 128.8(2) . . yes P2 O6 Ga5 142.3(3) . 1_545 yes P2 O7 Ga1 97.0(2) . . yes P2 O8 Ga3 150.6(3) . . yes P3 O9 Mn1 107.2(3) . . yes P3 O9 Ga4 129.5(3) . . yes Mn1 O9 Ga4 122.1(2) . . yes P3 O10 Ga4 162.2(4) . 2_566 yes P3 O11 Ga1 146.4(3) . . yes P3 O12 Ga3 137.1(3) . . yes P4 O13 Mn1 147.6(4) . . yes P4 O14 Ga3 126.4(4) . . yes P4 O15 Ga2 143.7(3) . . yes P4 O16 Mn2 123.6(4) . 2_565 yes P5 O17 Mn1 123.1(3) . . yes P5 O18 Mn2 137.3(4) . . yes P5 O19 Ga4 132.5(3) . . yes P5 O20 Ga5 150.2(4) . 1_455 yes P6 O21 Ga3 140.9(3) . . yes P6 O22 Mn2 138.8(5) . . yes P6 O23 Ga4 149.1(4) . . yes P6 O24 Ga5 138.5(3) . . yes P7 O25 Ga4 138.7(3) . . yes P7 O26 Ga5 169.7(4) . . yes P7 O27 Ga1 139.5(3) . 2_566 yes P7 O28 Ga1 137.0(3) . 1_565 yes P8 O29 Mn2 138.4(3) . . yes P8 O30 Ga5 129.3(3) . . yes P8 O31 Ga2 131.7(3) . 2_565 yes P8 O32 Ga2 144.8(3) . 1_565 yes Ga2 O33 H25 110.0 . . yes Ga2 O33 H26 84.7 . . yes H25 O33 H26 139.8 . . yes C1 N1 C2 110.6(7) . . no C1 N1 H1 112.5 . . no C2 N1 H1 97.3 . . no C1 N1 H2 120.9 . . no C2 N1 H2 105.3 . . no H1 N1 H2 107.5 . . no N1 C1 C2 112.0(7) . 2_665 no N1 C1 H3 101.6 . . no C2 C1 H3 116.6 2_665 . no N1 C1 H4 125.6 . . no C2 C1 H4 106.1 2_665 . no H3 C1 H4 94.3 . . no N1 C2 C1 111.6(8) . 2_665 no N1 C2 H5 115.8 . . no C1 C2 H5 109.9 2_665 . no N1 C2 H6 108.3 . . no C1 C2 H6 107.8 2_665 . no H5 C2 H6 102.9 . . no C3 N2 C4 112.6(6) . . no C3 N2 H7 104.5 . . no C4 N2 H7 120.5 . . no C3 N2 H8 106.3 . . no C4 N2 H8 106.9 . . no H7 N2 H8 105.0 . . no N2 C3 C4 110.8(7) . 2_666 no N2 C3 H9 109.5 . . no C4 C3 H9 116.0 2_666 . no N2 C3 H10 83.2 . . no C4 C3 H10 110.1 2_666 . no H9 C3 H10 122.2 . . no N2 C4 C3 110.5(7) . 2_666 no N2 C4 H11 102.4 . . no C3 C4 H11 111.3 2_666 . no N2 C4 H12 119.3 . . no C3 C4 H12 105.5 2_666 . no H11 C4 H12 107.7 . . no C5 N3 C6 111.4(6) . . no C5 N3 H13 108.5 . . no C6 N3 H13 116.4 . . no C5 N3 H14 131.6 . . no C6 N3 H14 80.7 . . no H13 N3 H14 106.4 . . no N3 C5 C6 110.4(6) . 2_655 no N3 C5 H15 113.7 . . no C6 C5 H15 110.8 2_655 . no N3 C5 H16 99.5 . . no C6 C5 H16 117.6 2_655 . no H15 C5 H16 104.4 . . no C5 C6 N3 112.0(7) 2_655 . no C5 C6 H17 109.3 2_655 . no N3 C6 H17 102.6 . . no C5 C6 H18 104.6 2_655 . no N3 C6 H18 118.9 . . no H17 C6 H18 109.3 . . no C8 N4 C7 111.6(5) . . no C8 N4 H19 107.9 . . no C7 N4 H19 113.4 . . no C8 N4 H20 105.0 . . no C7 N4 H20 109.2 . . no H19 N4 H20 109.3 . . no N4 C7 C8 110.1(6) . 2_656 no N4 C7 H21 119.2 . . no C8 C7 H21 103.7 2_656 . no N4 C7 H22 95.6 . . no C8 C7 H22 110.7 2_656 . no H21 C7 H22 117.5 . . no N4 C8 C7 110.5(6) . 2_656 no N4 C8 H23 115.0 . . no C7 C8 H23 108.4 2_656 . no N4 C8 H24 107.7 . . no C7 C8 H24 110.7 2_656 . no H23 C8 H24 104.4 . . no _diffrn_measured_fraction_theta_max 0.895 _diffrn_reflns_theta_full 29.05 _diffrn_measured_fraction_theta_full 0.895 _refine_diff_density_max 1.773 _refine_diff_density_min -1.903 _refine_diff_density_rms 0.224