#------------------------------------------------------------------------------ #$Date: 2012-03-13 05:53:29 +0200 (Tue, 13 Mar 2012) $ #$Revision: 41853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/00/11/4001103.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_4001103 loop_ _publ_author_name 'Yin, Congling' 'Li, Guobao' 'Jin, Tounan' 'You, Liping' 'Tao, Julian' 'Richardson, James W.' 'Loong, Chun-K.' 'Sun, Junliang' 'Liao, Fuhui' 'Lin, Jianhua' _publ_section_title ; Synthesis, Structure, and Characterization of the Hexagonal Provskite Ba5In0.93Mn4O14.40 ; _journal_issue 6 _journal_name_full 'Chemistry of Materials' _journal_page_first 2110 _journal_volume 20 _journal_year 2008 _chemical_formula_sum 'Ba5 In0.94 Mn4 O14.42' _chemical_formula_weight 1245.43 _chemical_name_systematic ' ?' _space_group_IT_number 194 _symmetry_cell_setting hexagonal _symmetry_space_group_name_Hall '-P 6c 2c' _symmetry_space_group_name_H-M 'P 63/m m c' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_formula_units_Z 2 _cell_length_a 5.738938(32) _cell_length_b 5.738938 _cell_length_c 23.64154(15) _cell_volume 674.325(6) _pd_block_id 2007-03-31T14:49|P63MMC6_phase1|inmn4|| _pd_phase_name p63/mmc _[local]_cod_data_source_file cm7025152-file003.cif _[local]_cod_data_source_block P63MMC6_phase_1 _cod_depositor_comments ; The following automatic conversions were performed: '_geom_bond_publ_flag' value 'N' changed to 'n' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (138 times). '_geom_angle_publ_flag' value 'N' changed to 'n' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (1089 times). Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 674.32544 _cod_database_code 4001103 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 x-y,+x,+z+1/2 3 -y,x-y,+z 4 -x,-y,+z+1/2 5 y-x,-x,+z 6 +y,y-x,+z+1/2 7 y-x,+y,+z 8 -x,y-x,+z+1/2 9 -y,-x,+z 10 x-y,-y,+z+1/2 11 +x,x-y,+z 12 +y,+x,+z+1/2 -1 -x,-y,-z -2 y-x,-x,-z+1/2 -3 +y,y-x,-z -4 +x,+y,-z+1/2 -5 x-y,+x,-z -6 -y,x-y,-z+1/2 -7 x-y,-y,-z -8 +x,x-y,-z+1/2 -9 +y,+x,-z -10 y-x,+y,-z+1/2 -11 -x,y-x,-z -12 -y,-x,-z+1/2 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Ba BA1 0.66667 0.33333 0.25 1.0 Uiso 0.00807 2 Ba BA2 0.66667 0.33333 0.44441 1.0 Uiso 0.00483 4 Ba BA3 1.0 0.0 0.34579 1.0 Uiso 0.00522 4 In IN4 1.0 0.0 0.5 0.94399 Uiso 0.00509 2 Mn MN5 0.33333 0.66667 0.40655 1.0 Uiso 0.00285 4 Mn MN6 0.33333 0.66667 0.30116 1.0 Uiso 0.00411 4 O O7 0.18302 0.81697 0.25 1.0 Uiso 0.00172 6 O O8 0.17457 0.34915 0.44853 0.90267 Uiso 0.00382 12 O O9 0.4814 0.96279 0.35185 1.0 Uiso 0.00356 12 loop_ _atom_type_symbol _atom_type_number_in_cell Ba 10.0 Mn 8.0 O_ 28.832 In 1.888 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 BA3 BA1 BA3 91.28250(30) 1_455 1_555 n BA3 BA1 BA3 91.28240(30) 1_455 1_565 n BA3 BA1 BA3 68.7047(4) 1_455 -2_665 n BA3 BA1 BA3 131.23940(10) 1_455 -2_765 n BA3 BA1 BA3 131.23930(10) 1_455 -2_775 n BA3 BA1 MN6 54.46020(10) 1_455 1_545 n BA3 BA1 MN6 54.46020(10) 1_455 1_555 n BA3 BA1 MN6 125.5923(4) 1_455 1_655 n BA3 BA1 MN6 78.79890(20) 1_455 -2_555 n BA3 BA1 MN6 78.79890(20) 1_455 -2_565 n BA3 BA1 MN6 165.70300(10) 1_455 -2_665 n BA3 BA1 O7 46.33210(10) 1_455 1_545 n BA3 BA1 O7 137.49210(20) 1_455 1_655 n BA3 BA1 O7 46.33210(10) 1_455 3_665 n BA3 BA1 O7 137.49220(20) 1_455 3_765 n BA3 BA1 O7 87.3229 1_455 5_555 n BA3 BA1 O7 87.3229 1_455 5_565 n BA3 BA1 O9 45.65400(20) 1_455 1_545 n BA3 BA1 O9 93.0568(5) 1_455 3_765 n BA3 BA1 O9 45.65400(20) 1_455 5_565 n BA3 BA1 O9 101.38760(30) 1_455 -2_566 n BA3 BA1 O9 101.38770(30) 1_455 -4_546 n BA3 BA1 O9 161.7614 1_455 -6_766 n BA3 BA1 BA3 91.28250(30) 1_555 1_565 n BA3 BA1 BA3 131.23940(10) 1_555 -2_665 n BA3 BA1 BA3 68.7047(4) 1_555 -2_765 n BA3 BA1 BA3 131.23940(10) 1_555 -2_775 n BA3 BA1 MN6 54.46030(10) 1_555 1_545 n BA3 BA1 MN6 125.5923(4) 1_555 1_555 n BA3 BA1 MN6 54.46030(10) 1_555 1_655 n BA3 BA1 MN6 78.79890(20) 1_555 -2_555 n BA3 BA1 MN6 165.70290(10) 1_555 -2_565 n BA3 BA1 MN6 78.79890(20) 1_555 -2_665 n BA3 BA1 O7 87.323 1_555 1_545 n BA3 BA1 O7 87.323 1_555 1_655 n BA3 BA1 O7 137.49210(20) 1_555 3_665 n BA3 BA1 O7 46.33210(10) 1_555 3_765 n BA3 BA1 O7 46.33210(10) 1_555 5_555 n BA3 BA1 O7 137.49210(20) 1_555 5_565 n BA3 BA1 O9 45.65400(20) 1_555 1_545 n BA3 BA1 O9 45.65400(20) 1_555 3_765 n BA3 BA1 O9 93.0568(5) 1_555 5_565 n BA3 BA1 O9 161.7615 1_555 -2_566 n BA3 BA1 O9 101.38770(30) 1_555 -4_546 n BA3 BA1 O9 101.38770(30) 1_555 -6_766 n BA3 BA1 BA3 131.23930(10) 1_565 -2_665 n BA3 BA1 BA3 131.23940(10) 1_565 -2_765 n BA3 BA1 BA3 68.7046(4) 1_565 -2_775 n BA3 BA1 MN6 125.5923(4) 1_565 1_545 n BA3 BA1 MN6 54.46020(10) 1_565 1_555 n BA3 BA1 MN6 54.46020(10) 1_565 1_655 n BA3 BA1 MN6 165.70300(10) 1_565 -2_555 n BA3 BA1 MN6 78.79880(20) 1_565 -2_565 n BA3 BA1 MN6 78.79890(20) 1_565 -2_665 n BA3 BA1 O7 137.49200(20) 1_565 1_545 n BA3 BA1 O7 46.33210(10) 1_565 1_655 n BA3 BA1 O7 87.3228 1_565 3_665 n BA3 BA1 O7 87.3229 1_565 3_765 n BA3 BA1 O7 137.49220(20) 1_565 5_555 n BA3 BA1 O7 46.33210(10) 1_565 5_565 n BA3 BA1 O9 93.0568(5) 1_565 1_545 n BA3 BA1 O9 45.65400(20) 1_565 3_765 n BA3 BA1 O9 45.65400(20) 1_565 5_565 n BA3 BA1 O9 101.38760(30) 1_565 -2_566 n BA3 BA1 O9 161.7614 1_565 -4_546 n BA3 BA1 O9 101.38760(30) 1_565 -6_766 n BA3 BA1 BA3 91.28250(30) -2_665 -2_765 n BA3 BA1 BA3 91.28240(30) -2_665 -2_775 n BA3 BA1 MN6 78.79890(20) -2_665 1_545 n BA3 BA1 MN6 78.79880(20) -2_665 1_555 n BA3 BA1 MN6 165.70309(10) -2_665 1_655 n BA3 BA1 MN6 54.46020(10) -2_665 -2_555 n BA3 BA1 MN6 54.46020(10) -2_665 -2_565 n BA3 BA1 MN6 125.5923(4) -2_665 -2_665 n BA3 BA1 O7 46.33210(10) -2_666 1_545 n BA3 BA1 O7 137.49210(20) -2_666 1_655 n BA3 BA1 O7 46.33210(10) -2_666 3_665 n BA3 BA1 O7 137.49220(20) -2_666 3_765 n BA3 BA1 O7 87.3229 -2_666 5_555 n BA3 BA1 O7 87.3229 -2_666 5_565 n BA3 BA1 O9 101.38770(30) -2_666 1_545 n BA3 BA1 O9 161.7614 -2_666 3_765 n BA3 BA1 O9 101.38760(30) -2_666 5_565 n BA3 BA1 O9 45.65400(20) -2_666 -2_566 n BA3 BA1 O9 45.65400(20) -2_666 -4_546 n BA3 BA1 O9 93.0568(5) -2_666 -6_766 n BA3 BA1 BA3 91.28250(30) -2_765 -2_775 n BA3 BA1 MN6 78.79900(20) -2_765 1_545 n BA3 BA1 MN6 165.70290(10) -2_765 1_555 n BA3 BA1 MN6 78.79900(20) -2_765 1_655 n BA3 BA1 MN6 54.46020(10) -2_765 -2_555 n BA3 BA1 MN6 125.5923(4) -2_765 -2_565 n BA3 BA1 MN6 54.46030(10) -2_765 -2_665 n BA3 BA1 O7 87.323 -2_766 1_545 n BA3 BA1 O7 87.323 -2_766 1_655 n BA3 BA1 O7 137.49210(20) -2_766 3_665 n BA3 BA1 O7 46.33210(10) -2_766 3_765 n BA3 BA1 O7 46.33210(10) -2_766 5_555 n BA3 BA1 O7 137.49210(20) -2_766 5_565 n BA3 BA1 O9 101.38770(30) -2_766 1_545 n BA3 BA1 O9 101.38770(30) -2_766 3_765 n BA3 BA1 O9 161.7615 -2_766 5_565 n BA3 BA1 O9 93.0568(5) -2_766 -2_566 n BA3 BA1 O9 45.65400(20) -2_766 -4_546 n BA3 BA1 O9 45.65400(20) -2_766 -6_766 n BA3 BA1 MN6 165.70300(10) -2_775 1_545 n BA3 BA1 MN6 78.79880(20) -2_775 1_555 n BA3 BA1 MN6 78.79890(20) -2_775 1_655 n BA3 BA1 MN6 125.5923(4) -2_775 -2_555 n BA3 BA1 MN6 54.46010(10) -2_775 -2_565 n BA3 BA1 MN6 54.46020(10) -2_775 -2_665 n BA3 BA1 O7 137.49200(20) -2_776 1_545 n BA3 BA1 O7 46.33210(10) -2_776 1_655 n BA3 BA1 O7 87.3228 -2_776 3_665 n BA3 BA1 O7 87.3229 -2_776 3_765 n BA3 BA1 O7 137.49220(20) -2_776 5_555 n BA3 BA1 O7 46.33210(10) -2_776 5_565 n BA3 BA1 O9 161.7614 -2_776 1_545 n BA3 BA1 O9 101.38760(30) -2_776 3_765 n BA3 BA1 O9 101.38760(30) -2_776 5_565 n BA3 BA1 O9 45.65400(20) -2_776 -2_566 n BA3 BA1 O9 93.0568(5) -2_776 -4_546 n BA3 BA1 O9 45.65400(20) -2_776 -6_766 n MN6 BA1 MN6 108.88080(20) 1_545 1_555 n MN6 BA1 MN6 108.88100(20) 1_545 1_655 n MN6 BA1 MN6 40.11070(30) 1_545 -2_555 n MN6 BA1 MN6 123.97280(10) 1_545 -2_565 n MN6 BA1 MN6 123.97300(10) 1_545 -2_665 n MN6 BA1 O7 32.98840(10) 1_545 1_545 n MN6 BA1 O7 141.77969(10) 1_545 1_655 n MN6 BA1 O7 93.0463 1_545 3_665 n MN6 BA1 O7 93.0465 1_545 3_765 n MN6 BA1 O7 32.98850(10) 1_545 5_555 n MN6 BA1 O7 141.77950(10) 1_545 5_565 n MN6 BA1 O9 32.53560(10) 1_545 1_545 n MN6 BA1 O9 90.74140(30) 1_545 3_765 n MN6 BA1 O9 90.74130(30) 1_545 5_565 n MN6 BA1 O9 123.89860(10) 1_545 -2_566 n MN6 BA1 O9 72.6463(4) 1_545 -4_546 n MN6 BA1 O9 123.89880(10) 1_545 -6_766 n MN6 BA1 MN6 108.88080(20) 1_555 1_655 n MN6 BA1 MN6 123.97280(10) 1_555 -2_555 n MN6 BA1 MN6 40.11060(30) 1_555 -2_565 n MN6 BA1 MN6 123.97280(10) 1_555 -2_665 n MN6 BA1 O7 93.0463 1_555 1_545 n MN6 BA1 O7 93.0463 1_555 1_655 n MN6 BA1 O7 32.98840(10) 1_555 3_665 n MN6 BA1 O7 141.77960(10) 1_555 3_765 n MN6 BA1 O7 141.77950(10) 1_555 5_555 n MN6 BA1 O7 32.98840(10) 1_555 5_565 n MN6 BA1 O9 90.74130(30) 1_555 1_545 n MN6 BA1 O9 90.74130(30) 1_555 3_765 n MN6 BA1 O9 32.53550(10) 1_555 5_565 n MN6 BA1 O9 72.6461(4) 1_555 -2_566 n MN6 BA1 O9 123.89860(10) 1_555 -4_546 n MN6 BA1 O9 123.89860(10) 1_555 -6_766 n MN6 BA1 MN6 123.97290(10) 1_655 -2_555 n MN6 BA1 MN6 123.97270(10) 1_655 -2_565 n MN6 BA1 MN6 40.11070(30) 1_655 -2_665 n MN6 BA1 O7 141.77969(10) 1_655 1_545 n MN6 BA1 O7 32.98840(10) 1_655 1_655 n MN6 BA1 O7 141.77950(10) 1_655 3_665 n MN6 BA1 O7 32.98850(10) 1_655 3_765 n MN6 BA1 O7 93.0465 1_655 5_555 n MN6 BA1 O7 93.0463 1_655 5_565 n MN6 BA1 O9 90.74140(30) 1_655 1_545 n MN6 BA1 O9 32.53560(10) 1_655 3_765 n MN6 BA1 O9 90.74130(30) 1_655 5_565 n MN6 BA1 O9 123.89860(10) 1_655 -2_566 n MN6 BA1 O9 123.89880(10) 1_655 -4_546 n MN6 BA1 O9 72.6463(4) 1_655 -6_766 n MN6 BA1 MN6 108.88090(20) -2_555 -2_565 n MN6 BA1 MN6 108.88090(20) -2_555 -2_665 n MN6 BA1 O7 32.98850(10) -2_556 1_545 n MN6 BA1 O7 141.77960(10) -2_556 1_655 n MN6 BA1 O7 93.0464 -2_556 3_665 n MN6 BA1 O7 93.0464 -2_556 3_765 n MN6 BA1 O7 32.98840(10) -2_556 5_555 n MN6 BA1 O7 141.77950(10) -2_556 5_565 n MN6 BA1 O9 72.6463(4) -2_556 1_545 n MN6 BA1 O9 123.89870(10) -2_556 3_765 n MN6 BA1 O9 123.89870(10) -2_556 5_565 n MN6 BA1 O9 90.74140(30) -2_556 -2_566 n MN6 BA1 O9 32.53550(10) -2_556 -4_546 n MN6 BA1 O9 90.74140(30) -2_556 -6_766 n MN6 BA1 MN6 108.88070(20) -2_565 -2_665 n MN6 BA1 O7 93.0463 -2_566 1_545 n MN6 BA1 O7 93.0462 -2_566 1_655 n MN6 BA1 O7 32.98850(10) -2_566 3_665 n MN6 BA1 O7 141.77950(10) -2_566 3_765 n MN6 BA1 O7 141.77960(10) -2_566 5_555 n MN6 BA1 O7 32.98840(10) -2_566 5_565 n MN6 BA1 O9 123.89860(10) -2_566 1_545 n MN6 BA1 O9 123.89860(10) -2_566 3_765 n MN6 BA1 O9 72.6462(4) -2_566 5_565 n MN6 BA1 O9 32.53550(10) -2_566 -2_566 n MN6 BA1 O9 90.74130(30) -2_566 -4_546 n MN6 BA1 O9 90.74130(30) -2_566 -6_766 n MN6 BA1 O7 141.77960(10) -2_666 1_545 n MN6 BA1 O7 32.98850(10) -2_666 1_655 n MN6 BA1 O7 141.77950(10) -2_666 3_665 n MN6 BA1 O7 32.98850(10) -2_666 3_765 n MN6 BA1 O7 93.0464 -2_666 5_555 n MN6 BA1 O7 93.0463 -2_666 5_565 n MN6 BA1 O9 123.89870(10) -2_666 1_545 n MN6 BA1 O9 72.6462(4) -2_666 3_765 n MN6 BA1 O9 123.89860(10) -2_666 5_565 n MN6 BA1 O9 90.74140(30) -2_666 -2_566 n MN6 BA1 O9 90.74140(30) -2_666 -4_546 n MN6 BA1 O9 32.53560(10) -2_666 -6_766 n O7 BA1 O7 173.5138 1_545 1_655 n O7 BA1 O7 66.4864 1_545 3_665 n O7 BA1 O7 120.0001 1_545 3_765 n O7 BA1 O7 53.5136 1_545 5_555 n O7 BA1 O7 119.9999 1_545 5_565 n O7 BA1 O9 57.14910(20) 1_545 1_545 n O7 BA1 O9 120.53640(20) 1_545 3_765 n O7 BA1 O9 91.9696 1_545 5_565 n O7 BA1 O9 91.9696 1_545 -2_566 n O7 BA1 O9 57.14910(20) 1_545 -4_546 n O7 BA1 O9 120.53640(20) 1_545 -6_766 n O7 BA1 O7 119.9999 1_655 3_665 n O7 BA1 O7 53.5136 1_655 3_765 n O7 BA1 O7 120.0001 1_655 5_555 n O7 BA1 O7 66.4864 1_655 5_565 n O7 BA1 O9 120.53640(20) 1_655 1_545 n O7 BA1 O9 57.14910(20) 1_655 3_765 n O7 BA1 O9 91.9696 1_655 5_565 n O7 BA1 O9 91.9696 1_655 -2_566 n O7 BA1 O9 120.53640(20) 1_655 -4_546 n O7 BA1 O9 57.14910(20) 1_655 -6_766 n O7 BA1 O7 173.5135 3_665 3_765 n O7 BA1 O7 120.0 3_665 5_555 n O7 BA1 O7 53.5135 3_665 5_565 n O7 BA1 O9 91.9696 3_665 1_545 n O7 BA1 O9 120.53630(20) 3_665 3_765 n O7 BA1 O9 57.14910(20) 3_665 5_565 n O7 BA1 O9 57.14910(20) 3_665 -2_566 n O7 BA1 O9 91.9696 3_665 -4_546 n O7 BA1 O9 120.53630(20) 3_665 -6_766 n O7 BA1 O7 66.4865 3_765 5_555 n O7 BA1 O7 120.0 3_765 5_565 n O7 BA1 O9 91.9697 3_765 1_545 n O7 BA1 O9 57.14920(20) 3_765 3_765 n O7 BA1 O9 120.53640(20) 3_765 5_565 n O7 BA1 O9 120.53640(20) 3_765 -2_566 n O7 BA1 O9 91.9697 3_765 -4_546 n O7 BA1 O9 57.14920(20) 3_765 -6_766 n O7 BA1 O7 173.5135 5_555 5_565 n O7 BA1 O9 57.14920(20) 5_555 1_545 n O7 BA1 O9 91.9697 5_555 3_765 n O7 BA1 O9 120.53640(20) 5_555 5_565 n O7 BA1 O9 120.53640(20) 5_555 -2_566 n O7 BA1 O9 57.14920(20) 5_555 -4_546 n O7 BA1 O9 91.9697 5_555 -6_766 n O7 BA1 O9 120.53630(20) 5_565 1_545 n O7 BA1 O9 91.9696 5_565 3_765 n O7 BA1 O9 57.14910(20) 5_565 5_565 n O7 BA1 O9 57.14910(20) 5_565 -2_566 n O7 BA1 O9 120.53630(20) 5_565 -4_546 n O7 BA1 O9 91.9696 5_565 -6_766 n O9 BA1 O9 63.4863(4) 1_545 3_765 n O9 BA1 O9 63.4863(4) 1_545 5_565 n O9 BA1 O9 144.63390(20) 1_545 -2_566 n O9 BA1 O9 105.1818(5) 1_545 -4_546 n O9 BA1 O9 144.63400(20) 1_545 -6_766 n O9 BA1 O9 63.4863(4) 3_765 5_565 n O9 BA1 O9 144.63390(20) 3_765 -2_566 n O9 BA1 O9 144.63400(20) 3_765 -4_546 n O9 BA1 O9 105.1818(5) 3_765 -6_766 n O9 BA1 O9 105.1817(5) 5_565 -2_566 n O9 BA1 O9 144.63390(20) 5_565 -4_546 n O9 BA1 O9 144.63390(20) 5_565 -6_766 n O9 BA1 O9 63.4863(4) -2_566 -4_546 n O9 BA1 O9 63.4863(4) -2_566 -6_766 n O9 BA1 O9 63.4863(4) -4_546 -6_766 n BA2 BA2 BA2 85.45090(30) -1_656 -1_666 n BA2 BA2 BA2 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53.68580(10) 1_545 5_655 n BA2 IN4 O8 56.6726(4) 1_545 -1_656 n BA2 IN4 O8 126.31420(10) 1_545 -3_656 n BA2 IN4 O8 126.31410(10) 1_545 -5_656 n BA2 IN4 BA2 107.22450(20) 1_555 1_655 n BA2 IN4 BA2 72.77550(20) 1_555 -1_656 n BA2 IN4 BA2 179.9657 1_555 -1_756 n BA2 IN4 BA2 72.77550(20) 1_555 -1_766 n BA2 IN4 BA3 68.36590(20) 1_555 1_555 n BA2 IN4 BA3 111.63410(20) 1_555 -1_756 n BA2 IN4 O8 53.68570(10) 1_555 1_655 n BA2 IN4 O8 53.68590(10) 1_555 3_655 n BA2 IN4 O8 123.3273(4) 1_555 5_655 n BA2 IN4 O8 126.31420(10) 1_555 -1_656 n BA2 IN4 O8 126.31410(10) 1_555 -3_656 n BA2 IN4 O8 56.6726(4) 1_555 -5_656 n BA2 IN4 BA2 179.9604 1_655 -1_656 n BA2 IN4 BA2 72.77550(20) 1_655 -1_756 n BA2 IN4 BA2 72.77560(20) 1_655 -1_766 n BA2 IN4 BA3 68.36590(20) 1_655 1_555 n BA2 IN4 BA3 111.63410(20) 1_655 -1_756 n BA2 IN4 O8 53.68590(10) 1_655 1_655 n BA2 IN4 O8 123.3274(4) 1_655 3_655 n BA2 IN4 O8 53.68570(10) 1_655 5_655 n BA2 IN4 O8 126.31410(10) 1_655 -1_656 n BA2 IN4 O8 56.6726(4) 1_655 -3_656 n BA2 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IN4 O8 123.3274(4) -1_766 -1_656 n BA2 IN4 O8 53.68580(10) -1_766 -3_656 n BA2 IN4 O8 53.68580(10) -1_766 -5_656 n BA3 IN4 BA3 180.0 1_555 -1_756 n BA3 IN4 O8 54.96140(20) 1_555 1_655 n BA3 IN4 O8 54.96140(20) 1_555 3_655 n BA3 IN4 O8 54.96140(20) 1_555 5_655 n BA3 IN4 O8 125.03850(20) 1_555 -1_656 n BA3 IN4 O8 125.03850(20) 1_555 -3_656 n BA3 IN4 O8 125.03850(20) 1_555 -5_656 n BA3 IN4 O8 125.03850(20) -1_756 1_655 n BA3 IN4 O8 125.03850(20) -1_756 3_655 n BA3 IN4 O8 125.03850(20) -1_756 5_655 n BA3 IN4 O8 54.96150(20) -1_756 -1_656 n BA3 IN4 O8 54.96150(20) -1_756 -3_656 n BA3 IN4 O8 54.96150(20) -1_756 -5_656 n O8 IN4 O8 90.31890(30) 1_655 3_655 n O8 IN4 O8 90.31890(30) 1_655 5_655 n O8 IN4 O8 179.9657 1_655 -1_656 n O8 IN4 O8 89.68100(30) 1_655 -3_656 n O8 IN4 O8 89.68100(30) 1_655 -5_656 n O8 IN4 O8 90.31890(30) 3_655 5_655 n O8 IN4 O8 89.68100(30) 3_655 -1_656 n O8 IN4 O8 179.9374 3_655 -3_656 n O8 IN4 O8 89.68100(30) 3_655 -5_656 n O8 IN4 O8 89.68100(30) 5_655 -1_656 n O8 IN4 O8 89.68100(30) 5_655 -3_656 n O8 IN4 O8 179.9557 5_655 -5_656 n O8 IN4 O8 90.31890(30) -1_656 -3_656 n O8 IN4 O8 90.31890(30) -1_656 -5_656 n O8 IN4 O8 90.31890(30) -3_656 -5_656 n BA2 MN5 BA2 113.45140(10) 1_455 1_555 n BA2 MN5 BA2 113.45170(10) 1_455 1_565 n BA2 MN5 BA2 74.88230(10) 1_455 -1_666 n BA2 MN5 MN6 105.11770(10) 1_455 1_555 n BA2 MN5 O8 56.8076 1_455 1_555 n BA2 MN5 O8 132.71671(30) 1_455 3_665 n BA2 MN5 O8 56.8078 1_455 5_565 n BA2 MN5 O9 122.3273 1_455 1_555 n BA2 MN5 O9 56.4225(4) 1_455 3_665 n BA2 MN5 O9 122.3271 1_455 5_565 n BA2 MN5 BA2 113.45140(10) 1_555 1_565 n BA2 MN5 BA2 74.88230(10) 1_555 -1_666 n BA2 MN5 MN6 105.11770(10) 1_555 1_555 n BA2 MN5 O8 56.8076 1_555 1_555 n BA2 MN5 O8 56.8075 1_555 3_665 n BA2 MN5 O8 132.71671(30) 1_555 5_565 n BA2 MN5 O9 122.327 1_555 1_555 n BA2 MN5 O9 122.327 1_555 3_665 n BA2 MN5 O9 56.4224(4) 1_555 5_565 n BA2 MN5 BA2 74.88230(10) 1_565 -1_666 n BA2 MN5 MN6 105.11770(10) 1_565 1_555 n BA2 MN5 O8 132.71671(30) 1_565 1_555 n BA2 MN5 O8 56.8077 1_565 3_665 n BA2 MN5 O8 56.8076 1_565 5_565 n BA2 MN5 O9 56.4225(4) 1_565 1_555 n BA2 MN5 O9 122.3273 1_565 3_665 n BA2 MN5 O9 122.327 1_565 5_565 n BA2 MN5 MN6 179.9344 -1_666 1_555 n BA2 MN5 O8 57.83440(20) -1_666 1_555 n BA2 MN5 O8 57.83440(20) -1_666 3_665 n BA2 MN5 O8 57.83440(20) -1_666 5_565 n BA2 MN5 O9 131.30479(20) -1_666 1_555 n BA2 MN5 O9 131.30479(20) -1_666 3_665 n BA2 MN5 O9 131.30470(20) -1_666 5_565 n MN6 MN5 O8 122.16560(20) 1_555 1_555 n MN6 MN5 O8 122.16560(20) 1_555 3_665 n MN6 MN5 O8 122.16560(20) 1_555 5_565 n MN6 MN5 O9 48.69520(20) 1_555 1_555 n MN6 MN5 O9 48.69520(20) 1_555 3_665 n MN6 MN5 O9 48.69530(20) 1_555 5_565 n O8 MN5 O8 94.29410(30) 1_555 3_665 n O8 MN5 O8 94.29420(30) 1_555 5_565 n O8 MN5 O9 170.8607 1_555 1_555 n O8 MN5 O9 91.91640(30) 1_555 3_665 n O8 MN5 O9 91.91640(30) 1_555 5_565 n O8 MN5 O8 94.29420(30) 3_665 5_565 n O8 MN5 O9 91.91650(30) 3_665 1_555 n O8 MN5 O9 170.8607 3_665 3_665 n O8 MN5 O9 91.91630(30) 3_665 5_565 n O8 MN5 O9 91.91650(30) 5_565 1_555 n O8 MN5 O9 91.91670(30) 5_565 3_665 n O8 MN5 O9 170.8609 5_565 5_565 n O9 MN5 O9 81.1687(4) 1_555 3_665 n O9 MN5 O9 81.1686(4) 1_555 5_565 n O9 MN5 O9 81.1686(4) 3_665 5_565 n BA1 MN6 BA1 108.88080(20) 1_455 1_555 n BA1 MN6 BA1 108.88100(20) 1_455 1_565 n BA1 MN6 BA3 69.91040(10) 1_455 1_455 n BA1 MN6 BA3 69.91050(10) 1_455 1_465 n BA1 MN6 BA3 177.6078 1_455 1_565 n BA1 MN6 MN5 110.05530(20) 1_455 1_555 n BA1 MN6 MN6 69.94480(20) 1_455 -2_565 n BA1 MN6 O7 54.49140(10) 1_455 1_555 n BA1 MN6 O7 54.49150(10) 1_455 3_665 n BA1 MN6 O7 120.9515(4) 1_455 5_565 n BA1 MN6 O9 125.50290(10) 1_455 1_555 n BA1 MN6 O9 59.2087(4) 1_455 3_665 n BA1 MN6 O9 125.50270(10) 1_455 5_565 n BA1 MN6 BA1 108.88080(20) 1_555 1_565 n BA1 MN6 BA3 69.91030(10) 1_555 1_455 n BA1 MN6 BA3 177.6077 1_555 1_465 n BA1 MN6 BA3 69.91030(10) 1_555 1_565 n BA1 MN6 MN5 110.05530(20) 1_555 1_555 n BA1 MN6 MN6 69.94460(20) 1_555 -2_565 n BA1 MN6 O7 120.9514(4) 1_555 1_555 n BA1 MN6 O7 54.49120(10) 1_555 3_665 n BA1 MN6 O7 54.49140(10) 1_555 5_565 n BA1 MN6 O9 125.50260(10) 1_555 1_555 n BA1 MN6 O9 125.50260(10) 1_555 3_665 n BA1 MN6 O9 59.2085(4) 1_555 5_565 n BA1 MN6 BA3 177.6079 1_565 1_455 n BA1 MN6 BA3 69.91050(10) 1_565 1_465 n BA1 MN6 BA3 69.91040(10) 1_565 1_565 n BA1 MN6 MN5 110.05540(20) 1_565 1_555 n BA1 MN6 MN6 69.94460(20) 1_565 -2_565 n BA1 MN6 O7 54.49150(10) 1_565 1_555 n BA1 MN6 O7 120.9515(4) 1_565 3_665 n BA1 MN6 O7 54.49130(10) 1_565 5_565 n BA1 MN6 O9 59.2087(4) 1_565 1_555 n BA1 MN6 O9 125.50290(10) 1_565 3_665 n BA1 MN6 O9 125.50270(10) 1_565 5_565 n BA3 MN6 BA3 111.21740(10) 1_455 1_465 n BA3 MN6 BA3 111.21730(10) 1_455 1_565 n BA3 MN6 MN5 72.33700(10) 1_455 1_555 n BA3 MN6 MN6 107.66300(10) 1_455 -2_565 n BA3 MN6 O7 124.13940(10) 1_455 1_555 n BA3 MN6 O7 56.6561(4) 1_455 3_665 n BA3 MN6 O7 124.13940(10) 1_455 5_565 n BA3 MN6 O9 123.1837(4) 1_455 1_555 n BA3 MN6 O9 55.87300(10) 1_455 3_665 n BA3 MN6 O9 55.87300(10) 1_455 5_565 n BA3 MN6 BA3 111.21740(10) 1_465 1_565 n BA3 MN6 MN5 72.33700(10) 1_465 1_555 n BA3 MN6 MN6 107.66310(10) 1_465 -2_565 n BA3 MN6 O7 56.6562(4) 1_465 1_555 n BA3 MN6 O7 124.13960(10) 1_465 3_665 n BA3 MN6 O7 124.13950(10) 1_465 5_565 n BA3 MN6 O9 55.87310(10) 1_465 1_555 n BA3 MN6 O9 55.87310(10) 1_465 3_665 n BA3 MN6 O9 123.1838(4) 1_465 5_565 n BA3 MN6 MN5 72.33700(10) 1_565 1_555 n BA3 MN6 MN6 107.66280(10) 1_565 -2_565 n BA3 MN6 O7 124.13960(10) 1_565 1_555 n BA3 MN6 O7 124.13920(10) 1_565 3_665 n BA3 MN6 O7 56.6561(4) 1_565 5_565 n BA3 MN6 O9 55.87300(10) 1_565 1_555 n BA3 MN6 O9 123.1837(4) 1_565 3_665 n BA3 MN6 O9 55.87300(10) 1_565 5_565 n MN5 MN6 MN6 180.0 1_555 -2_565 n MN5 MN6 O7 128.99319(20) 1_555 1_555 n MN5 MN6 O7 128.99310(20) 1_555 3_665 n MN5 MN6 O7 128.99310(20) 1_555 5_565 n MN5 MN6 O9 50.84670(20) 1_555 1_555 n MN5 MN6 O9 50.84670(20) 1_555 3_665 n MN5 MN6 O9 50.84680(20) 1_555 5_565 n MN6 MN6 O7 51.00690(20) -2_566 1_555 n MN6 MN6 O7 51.00680(20) -2_566 3_665 n MN6 MN6 O7 51.00670(20) -2_566 5_565 n MN6 MN6 O9 129.15331(20) -2_566 1_555 n MN6 MN6 O9 129.15340(20) -2_566 3_665 n MN6 MN6 O9 129.15311(20) -2_566 5_565 n O7 MN6 O7 84.61250(30) 1_555 3_665 n O7 MN6 O7 84.61250(30) 1_555 5_565 n O7 MN6 O9 95.50570(30) 1_555 1_555 n O7 MN6 O9 95.50550(30) 1_555 3_665 n O7 MN6 O9 179.8369 1_555 5_565 n O7 MN6 O7 84.61240(30) 3_665 5_565 n O7 MN6 O9 179.8393 3_665 1_555 n O7 MN6 O9 95.50550(30) 3_665 3_665 n O7 MN6 O9 95.50530(30) 3_665 5_565 n O7 MN6 O9 95.50540(30) 5_565 1_555 n O7 MN6 O9 179.8393 5_565 3_665 n O7 MN6 O9 95.50540(30) 5_565 5_565 n O9 MN6 O9 84.37640(30) 1_555 3_665 n O9 MN6 O9 84.37630(30) 1_555 5_565 n O9 MN6 O9 84.37630(30) 3_665 5_565 n BA1 O7 BA1 173.5137 1_455 1_565 n BA1 O7 BA3 87.9696 1_455 1_465 n BA1 O7 BA3 87.9696 1_455 -2_675 n BA1 O7 MN6 92.5202 1_455 1_555 n BA1 O7 MN6 92.5203 1_455 -2_565 n BA1 O7 BA3 87.9695 1_565 1_465 n BA1 O7 BA3 87.9695 1_565 -2_675 n BA1 O7 MN6 92.52 1_565 1_555 n BA1 O7 MN6 92.5199 1_565 -2_565 n BA3 O7 BA3 102.4478(5) 1_465 -2_675 n BA3 O7 MN6 89.7828(5) 1_465 1_555 n BA3 O7 MN6 167.7693 1_465 -2_565 n BA3 O7 MN6 167.7694 -2_675 1_555 n BA3 O7 MN6 89.7829(5) -2_675 -2_565 n MN6 O7 MN6 77.9864(5) 1_555 -2_565 n BA2 O8 BA2 175.0069 1_455 1_555 n BA2 O8 BA2 92.478 1_455 -1_666 n BA2 O8 BA3 87.5078 1_455 1_455 n BA2 O8 IN4 89.8309 1_455 1_455 n BA2 O8 MN5 90.2937 1_455 1_555 n BA2 O8 BA2 92.478 1_555 -1_666 n BA2 O8 BA3 87.5078 1_555 1_455 n BA2 O8 IN4 89.8308 1_555 1_455 n BA2 O8 MN5 90.2937 1_555 1_555 n BA2 O8 BA3 176.4004 -1_666 1_455 n BA2 O8 IN4 86.9056(4) -1_666 1_455 n BA2 O8 MN5 90.2213(4) -1_666 1_555 n BA3 O8 IN4 89.4953(5) 1_455 1_455 n BA3 O8 MN5 93.3777(4) 1_455 1_555 n IN4 O8 MN5 177.1272 1_455 1_555 n BA1 O9 BA2 102.5080(5) 1_565 1_565 n BA1 O9 BA3 85.4949 1_565 1_465 n BA1 O9 BA3 85.4948 1_565 1_565 n BA1 O9 MN5 168.7139 1_565 1_555 n BA1 O9 MN6 88.2558(5) 1_565 1_555 n BA2 O9 BA3 89.8118 1_565 1_465 n BA2 O9 BA3 89.8117 1_565 1_565 n BA2 O9 MN5 88.7781(5) 1_565 1_555 n BA2 O9 MN6 169.2363 1_565 1_555 n BA3 O9 BA3 170.6787 1_465 1_565 n BA3 O9 MN5 94.6517 1_465 1_555 n BA3 O9 MN6 91.0536 1_465 1_555 n BA3 O9 MN5 94.6518 1_565 1_555 n BA3 O9 MN6 91.0538 1_565 1_555 n MN5 O9 MN6 80.4581(5) 1_555 1_555 n 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 BA1 BA2 4.596250(30) 1_555 n BA1 BA2 4.596250(30) -2_665 n BA1 BA3 4.013380(20) 1_455 n BA1 BA3 4.013380(20) 1_555 n BA1 BA3 4.013380(20) 1_565 n BA1 BA3 4.013380(20) -2_665 n BA1 BA3 4.013380(20) -2_765 n BA1 BA3 4.013380(20) -2_775 n BA1 MN6 3.527260(20) 1_545 n BA1 MN6 3.527270(20) 1_555 n BA1 MN6 3.527260(20) 1_655 n BA1 MN6 3.527260(20) -2_555 n BA1 MN6 3.527270(20) -2_565 n BA1 MN6 3.527270(20) -2_665 n BA1 O7 2.874070(20) 1_545 n BA1 O7 2.874070(20) 1_655 n BA1 O7 2.874070(20) 3_665 n BA1 O7 2.874070(20) 3_765 n BA1 O7 2.874070(20) 5_555 n BA1 O7 2.874080(20) 5_565 n BA1 O9 3.031450(10) 1_545 n BA1 O9 3.031450(10) 3_765 n BA1 O9 3.031460(10) 5_565 n BA1 O9 3.031460(10) -2_565 n BA1 O9 3.031450(10) -4_545 n BA1 O9 3.031450(10) -6_765 n BA2 BA1 4.596250(30) 1_555 n BA2 BA2 4.229220(20) -1_656 n BA2 BA2 4.229230(20) -1_666 n BA2 BA2 4.229220(20) -1_766 n BA2 BA3 4.051510(20) 1_455 n BA2 BA3 4.051510(20) 1_555 n BA2 BA3 4.051510(20) 1_565 n BA2 IN4 3.564470(20) 1_455 n BA2 IN4 3.564460(20) 1_555 n BA2 IN4 3.564470(20) 1_565 n BA2 MN5 3.432150(20) 1_545 n BA2 MN5 3.432160(20) 1_555 n BA2 MN5 3.432150(20) 1_655 n BA2 MN5 3.523390(20) -1_666 n BA2 O8 2.872200(20) 1_555 n BA2 O8 2.872190(20) 1_655 n BA2 O8 2.872200(20) 3_655 n BA2 O8 2.872200(20) 3_665 n BA2 O8 2.872190(20) 5_555 n BA2 O8 2.872200(20) 5_665 n BA2 O8 2.982620(10) -1_666 n BA2 O8 2.982620(10) -3_556 n BA2 O8 2.982620(10) -5_656 n BA2 O9 2.860110(10) 1_545 n BA2 O9 2.860110(10) 3_765 n BA2 O9 2.860110(10) 5_565 n BA3 BA1 4.013380(20) 1_545 n BA3 BA1 4.013380(20) 1_555 n BA3 BA1 4.013380(20) 1_655 n BA3 BA2 4.051510(20) 1_545 n BA3 BA2 4.051510(20) 1_555 n BA3 BA2 4.051510(20) 1_655 n BA3 BA3 4.529340(30) -2_765 n BA3 IN4 3.645720(20) 1_555 n BA3 MN5 3.611360(20) 1_545 n BA3 MN5 3.611350(20) 1_645 n BA3 MN5 3.611360(20) 1_655 n BA3 MN6 3.477310(20) 1_545 n BA3 MN6 3.477300(20) 1_645 n BA3 MN6 3.477310(20) 1_655 n BA3 O7 2.904920(10) 1_645 n BA3 O7 2.904920(10) 3_765 n BA3 O7 2.904920(10) 5_555 n BA3 O8 2.985100(10) 1_655 n BA3 O8 2.985100(10) 3_655 n BA3 O8 2.985100(10) 5_655 n BA3 O9 2.878990(20) 1_545 n BA3 O9 2.878990(20) 1_645 n BA3 O9 2.878990(20) 3_755 n BA3 O9 2.878990(20) 3_765 n BA3 O9 2.878990(20) 5_555 n BA3 O9 2.878990(20) 5_665 n IN4 BA2 3.564470(20) 1_545 n IN4 BA2 3.564460(20) 1_555 n IN4 BA2 3.564470(20) 1_655 n IN4 BA2 3.564470(20) -1_656 n IN4 BA2 3.564460(20) -1_756 n IN4 BA2 3.564470(20) -1_766 n IN4 BA3 3.645720(20) 1_555 n IN4 BA3 3.645720(20) -1_756 n IN4 O8 2.119400(10) 1_655 n IN4 O8 2.119400(10) 3_655 n IN4 O8 2.119400(10) 5_655 n IN4 O8 2.119400(10) -1_656 n IN4 O8 2.119400(10) -3_656 n IN4 O8 2.119400(10) -5_656 n MN5 BA2 3.432150(20) 1_455 n MN5 BA2 3.432160(20) 1_555 n MN5 BA2 3.432150(20) 1_565 n MN5 BA2 3.523390(20) -1_666 n MN5 BA3 3.611360(20) 1_455 n MN5 BA3 3.611350(20) 1_465 n MN5 BA3 3.611360(20) 1_565 n MN5 MN6 2.491530(20) 1_555 n MN5 O8 1.864220(10) 1_555 n MN5 O8 1.864220(10) 3_665 n MN5 O8 1.864210(10) 5_565 n MN5 O9 1.959190(10) 1_555 n MN5 O9 1.959190(10) 3_665 n MN5 O9 1.959190(10) 5_565 n MN6 BA1 3.527260(20) 1_455 n MN6 BA1 3.527270(20) 1_555 n MN6 BA1 3.527260(20) 1_565 n MN6 BA3 3.477310(20) 1_455 n MN6 BA3 3.477300(20) 1_465 n MN6 BA3 3.477310(20) 1_565 n MN6 MN5 2.491530(20) 1_555 n MN6 MN6 2.419190(20) -2_565 n MN6 O7 1.922350(10) 1_555 n MN6 O7 1.922350(10) 3_665 n MN6 O7 1.922350(10) 5_565 n MN6 O9 1.897920(10) 1_555 n MN6 O9 1.897920(10) 3_665 n MN6 O9 1.897920(10) 5_565 n O7 BA1 2.874070(20) 1_455 n O7 BA1 2.874070(20) 1_565 n O7 BA3 2.904920(10) 1_465 n O7 BA3 2.904920(10) -2_675 n O7 MN6 1.922350(10) 1_555 n O7 MN6 1.922350(10) -2_565 n O8 BA2 2.872190(20) 1_455 n O8 BA2 2.872200(20) 1_555 n O8 BA2 2.982620(10) -1_666 n O8 BA3 2.985100(10) 1_455 n O8 IN4 2.119400(10) 1_455 n O8 MN5 1.864220(10) 1_555 n O9 BA1 3.031450(10) 1_565 n O9 BA2 2.860110(10) 1_565 n O9 BA3 2.878990(20) 1_465 n O9 BA3 2.878990(20) 1_565 n O9 MN5 1.959190(10) 1_555 n O9 MN6 1.897920(10) 1_555 n loop_ _pd_block_diffractogram_id 2007-03-31T14:49|P63MMC6_H_01|inmn4|dmax_2000 2007-03-31T14:49|P63MMC6_H_02|inmn4|dmax_2000 2007-03-31T14:49|P63MMC6_H_03|inmn4|dmax_2000