# On the formation and structure of a novel calcium borohydride borate, # Ca3(BD4)3(BO3) data_I1_J5_ART3_200910_FI_publ _pd_block_id 2010-09-20T15:47|I1_J5_ART3_200910_FI|I1_Jf|Overall _audit_creation_method "from EXP file using GSAS2CIF" _audit_creation_date 2010-09-20T15:47 _audit_author_name I1_Jf _audit_update_record ; 2010-09-20T15:47 Initial CIF as created by GSAS2CIF ; #============================================================================= # this information describes the project, paper etc. for the CIF # # Acta Cryst. Section C papers and editorial correspondence is generated # # from the information in this section # # # # (from) CIF submission form for Rietveld refinements (Acta Cryst. C) # # Version 14 December 1998 # #============================================================================= # 1. SUBMISSION DETAILS _publ_contact_author_name 'Marit D. Riktor' _publ_contact_author_address 'Physics department, IFE, P.O.Box 40, NO-2027 Kjeller, Norway' _publ_contact_author_email 'maritdr@ife.no' _publ_contact_author_fax ? _publ_contact_author_phone +4763806388 _publ_contact_letter ; ; _publ_requested_journal 'inorganic chemistry' _publ_requested_coeditor_name ? _publ_requested_category ? # Acta C: one of CI/CM/CO/FI/FM/FO #============================================================================== # 2. PROCESSING SUMMARY (IUCr Office Use Only) _journal_data_validation_number ? _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_paper_category ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #============================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ; ? ; _publ_section_title_footnote ; ? ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_footnote _publ_author_address ? #<--'Last name, first name' ; ? ; ; ? ; #============================================================================== # 4. TEXT _publ_section_synopsis ; ? ; _publ_section_abstract ; ? ; _publ_section_comment ; ? ; _publ_section_exptl_prep # Details of the preparation of the sample(s) # should be given here. ; ? ; _publ_section_exptl_refinement ; ? ; _publ_section_references ; ? ; _publ_section_figure_captions ; ? ; _publ_section_acknowledgements ; ? ; #============================================================================= # 5. OVERALL REFINEMENT & COMPUTING DETAILS _refine_special_details ; ? ; _pd_proc_ls_special_details ; ? ; # The following items are used to identify the programs used. _computing_molecular_graphics ? _computing_publication_material ? _refine_ls_weighting_scheme ? _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_number_constraints ? _refine_ls_restrained_S_all ? _refine_ls_restrained_S_obs ? #============================================================================== # 6. SAMPLE PREPARATION DATA # (In the unusual case where multiple samples are used in a single # Rietveld study, this information should be moved into the phase # blocks) # The following three fields describe the preparation of the material. # The cooling rate is in K/min. The pressure at which the sample was # prepared is in kPa. The temperature of preparation is in K. _pd_prep_cool_rate ? _pd_prep_pressure 100 _pd_prep_temperature ? _pd_char_colour ? # use ICDD colour descriptions data_I1_J5_ART3_200910_FI_overall _refine_ls_shift/su_max 1.18 _refine_ls_shift/su_mean 0.04 _computing_structure_refinement GSAS _refine_ls_number_parameters 100 _refine_ls_goodness_of_fit_all 72.44 _refine_ls_number_restraints 18 _refine_ls_matrix_type full # pointers to the phase blocks loop_ _pd_phase_block_id 2010-09-20T15:47|I1_J5_ART3_200910_FI_phase1|I1_Jf|| 2010-09-20T15:47|I1_J5_ART3_200910_FI_phase2|I1_Jf|| # pointers to the diffraction patterns loop_ _pd_block_diffractogram_id ? # Information for phase 1 data_I1_J5_ART3_200910_FI_phase_1 _publ_contact_author_name 'Marit D. Riktor' _publ_contact_author_address 'Physics department, IFE, P.O.Box 40, NO-2027 Kjeller, Norway' _publ_contact_author_email maritdr@ife.no _publ_contact_author_phone '+47 63806388' loop_ _publ_author_name _publ_author_address 'Riktor, M. D.' 'Physics department, IFE, P. O. Box 40, NO-2027 Kjeller, Norway' 'Filinchuk, Y.' "Universit\'e Catholique de Louuvain, B-1348, Louvain-la-Neuve, Belgium" 'Vajeeston, P.' 'University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway' 'Fjellv\%ag, H.' 'University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway' 'Bardaji, E. G.' 'Institute of Nanotechnology, KIT, P. O. Box 3640, D-76021 Karlsruhe, Germany' 'Fichtner, M.' 'Institute of Nanotechnology, KIT, P. O. Box 3640, D-76021 Karlsruhe, Germany' 'S\/orby, M. H.' 'Physics Department, IFE, P. O. Box 40, NO-2027 Kjeller, Norway' 'Hauback, B. C.' 'Physics Department, IFE, P. O. Box 40, NO-2027 Kjeller, Norway' _pd_block_id 2010-09-20T15:47|I1_J5_ART3_200910_FI_phase1|I1_Jf|| #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products _symmetry_space_group_name_Hall ? _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature 298 _diffrn_ambient_temperature 298 _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name 'from C:/gsas/MyWork/delta_yaro/J5_1_YARO.EXP' _cell_length_a 8.99810(24) _cell_length_b 8.05617(21) _cell_length_c 11.76780(26) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 853.05(4) _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'C m c 21' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,+z 3 +x,-y,+z+1/2 4 -x,-y,+z+1/2 101 +x+1/2,+y+1/2,+z 102 -x+1/2,+y+1/2,+z 103 +x+1/2,-y+1/2,+z+1/2 104 -x+1/2,-y+1/2,+z+1/2 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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 Ca Ca1 0.0 0.07775(28) 0.0390(8) 1.0 Uiso 0.01939(28) 4 Ca Ca2 0.23314(21) 0.77822(21) 0.26844(21) 1.0 Uiso 0.01939(28) 8 B B1 0.0 1.0270(18) 0.7577(4) 1.0 Uiso 0.001(4) 4 O O1 0.0 1.1196(9) 0.84349(34) 1.0 Uiso 0.0305(14) 4 O O2 -0.1313(4) 0.9491(8) 0.71855(27) 1.0 Uiso 0.0305(14) 8 B B2 0.0 0.4882(11) 0.7743(4) 1.0 Uiso -0.0231(15) 4 D D1 0.1042(4) 0.4686(13) 0.82768(35) 1.0 Uiso -0.090(6) 8 D D2 0.0 0.6219(9) 0.7395(4) 1.0 Uiso -0.090(6) 4 D D3 0.0 0.3963(10) 0.7001(4) 1.0 Uiso -0.090(6) 4 B B3 0.7208(6) 0.7189(8) 0.5180(4) 1.0 Uiso -0.0231(15) 8 D D4 0.6327(8) 0.7671(12) 0.5822(4) 1.0 Uiso -0.090(6) 8 D D5 0.6653(10) 0.6349(10) 0.45387(35) 1.0 Uiso -0.090(6) 8 D D6 0.7723(11) 0.8317(9) 0.4738(4) 1.0 Uiso -0.090(6) 8 D D7 0.8100(8) 0.6493(11) 0.5672(4) 1.0 Uiso -0.090(6) 8 loop_ _atom_type_symbol _atom_type_number_in_cell Ca 12.0 B 16.0 O 12.0 D 48.0 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'B4 Ca3 D12 O3' _chemical_formula_weight 235.57 _cell_formula_units_Z 4 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ca1 Ca2 4.185(7) . 1_545 N Ca1 Ca2 4.185(7) . 2_545 N Ca1 Ca2 3.985(8) . 3_564 N Ca1 Ca2 3.985(8) . 4_564 N Ca1 Ca2 3.958(7) . 101_445 N Ca1 Ca2 3.958(7) . 102_545 N Ca1 B1 3.335(12) . 1_544 N Ca1 B1 2.709(12) . 3_564 N Ca1 O1 2.325(11) . 1_544 N Ca1 O2 2.431(9) . 3_564 N Ca1 O2 2.431(9) . 4_564 N Ca1 B3 3.009(6) . 3_464 N Ca1 B3 3.009(6) . 4_664 N Ca1 B3 3.118(6) . 103_454 N Ca1 B3 3.118(6) . 104_554 N Ca1 D4 3.066(10) . 103_454 N Ca1 D4 3.066(10) . 104_554 N Ca1 D5 2.480(9) . 103_454 N Ca1 D5 2.480(9) . 104_554 N Ca1 D6 2.306(9) . 3_464 N Ca1 D6 2.306(9) . 4_664 N Ca1 D7 2.805(9) . 3_464 N Ca1 D7 2.805(9) . 4_664 N Ca2 Ca1 4.185(7) . 1_565 N Ca2 Ca1 3.985(8) . 3_565 N Ca2 Ca1 3.958(7) . 101_555 N Ca2 Ca2 4.196(4) . 2_555 N Ca2 Ca2 4.03949(30) . 102_545 N Ca2 Ca2 4.03949(30) . 102_555 N Ca2 B1 2.623(9) . 3_574 N Ca2 O1 2.4204(34) . 3_574 N Ca2 O2 2.452(6) . 4_574 N Ca2 O2 2.277(6) . 103_564 N Ca2 B2 3.002(7) . 3_564 N Ca2 B2 3.051(6) . 103_564 N Ca2 D1 2.405(9) . 3_564 N Ca2 D1 2.606(9) . 104_564 N Ca2 D2 2.5552(30) . 103_564 N Ca2 D3 2.651(5) . 3_564 N Ca2 B3 3.004(5) . 2_655 N Ca2 B3 2.949(5) . 103_464 N Ca2 D4 2.399(6) . 103_464 N Ca2 D5 2.632(6) . 2_655 N Ca2 D6 2.456(5) . 2_655 N Ca2 D7 2.535(6) . 103_464 N B1 Ca1 3.335(12) . 1_566 N B1 Ca1 2.709(12) . 3_565 N B1 Ca2 2.623(9) . 3_575 N B1 Ca2 2.623(9) . 4_575 N B1 O1 1.255(11) . 1_555 N B1 O2 1.415(8) . 1_555 N B1 O2 1.415(8) . 2_555 N O1 Ca1 2.325(11) . 1_566 N O1 Ca2 2.4204(34) . 3_575 N O1 Ca2 2.4204(34) . 4_575 N O1 B1 1.255(11) . 1_555 N O2 Ca1 2.431(9) . 3_565 N O2 Ca2 2.452(6) . 4_575 N O2 Ca2 2.277(6) . 103_465 N O2 B1 1.415(8) . 1_555 N B2 Ca2 3.002(7) . 3_565 N B2 Ca2 3.002(7) . 4_565 N B2 Ca2 3.051(6) . 103_465 N B2 Ca2 3.051(6) . 104_565 N B2 D1 1.139(5) . 1_555 N B2 D1 1.139(5) . 2_555 N B2 D2 1.152(10) . 1_555 N B2 D3 1.145(9) . 1_555 N D1 Ca2 2.405(9) . 3_565 N D1 Ca2 2.606(9) . 104_565 N D1 B2 1.139(5) . 1_555 N D1 D1 1.875(7) . 2_555 N D1 D2 1.866(8) . 1_555 N D1 D3 1.863(6) . 1_555 N D2 Ca2 2.5552(30) . 103_465 N D2 Ca2 2.5552(30) . 104_565 N D2 B2 1.152(10) . 1_555 N D2 D1 1.866(8) . 1_555 N D2 D1 1.866(8) . 2_555 N D2 D3 1.876(9) . 1_555 N D3 Ca2 2.651(5) . 3_565 N D3 Ca2 2.651(5) . 4_565 N D3 B2 1.145(9) . 1_555 N D3 D1 1.863(6) . 1_555 N D3 D1 1.863(6) . 2_555 N D3 D2 1.876(9) . 1_555 N B3 Ca1 3.009(6) . 3_665 N B3 Ca1 3.118(6) . 103_555 N B3 Ca2 3.004(5) . 2_655 N B3 Ca2 2.949(5) . 103_565 N B3 D4 1.162(8) . 1_555 N B3 D5 1.130(8) . 1_555 N B3 D6 1.145(8) . 1_555 N B3 D7 1.138(8) . 1_555 N D4 Ca1 3.066(10) . 103_555 N D4 Ca2 2.399(6) . 103_565 N D4 B3 1.162(8) . 1_555 N D4 D5 1.871(8) . 1_555 N D4 D6 1.864(8) . 1_555 N D4 D7 1.865(9) . 1_555 N D5 Ca1 2.480(9) . 103_555 N D5 Ca2 2.632(6) . 2_655 N D5 B3 1.130(8) . 1_555 N D5 D4 1.871(8) . 1_555 N D5 D6 1.870(9) . 1_555 N D5 D7 1.867(8) . 1_555 N D6 Ca1 2.306(9) . 3_665 N D6 Ca2 2.456(5) . 2_655 N D6 B3 1.145(8) . 1_555 N D6 D4 1.864(8) . 1_555 N D6 D5 1.870(9) . 1_555 N D6 D7 1.866(8) . 1_555 N D7 Ca1 2.805(9) . 3_665 N D7 Ca2 2.535(6) . 103_565 N D7 B3 1.138(8) . 1_555 N D7 D4 1.865(9) . 1_555 N D7 D5 1.867(8) . 1_555 N D7 D6 1.866(8) . 1_555 N 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag B1 Ca1 O1 170.2(4) 3_564 . 1_544 N B1 Ca1 O2 31.37(18) 3_564 . 3_564 N B1 Ca1 O2 31.37(18) 3_564 . 4_564 N B1 Ca1 D5 99.70(30) 3_564 . 103_454 N B1 Ca1 D5 99.70(30) 3_564 . 104_554 N B1 Ca1 D6 114.48(29) 3_564 . 3_464 N B1 Ca1 D6 114.48(29) 3_564 . 4_664 N O1 Ca1 O2 150.82(14) 1_544 . 3_564 N O1 Ca1 O2 150.82(14) 1_544 . 4_564 N O1 Ca1 D5 72.58(30) 1_544 . 103_454 N O1 Ca1 D5 72.58(30) 1_544 . 104_554 N O1 Ca1 D6 67.99(27) 1_544 . 3_464 N O1 Ca1 D6 67.99(27) 1_544 . 4_664 N O2 Ca1 O2 58.16(29) 3_564 . 4_564 N O2 Ca1 D5 125.54(30) 3_564 . 103_454 N O2 Ca1 D5 89.89(21) 3_564 . 104_554 N O2 Ca1 D6 83.41(22) 3_564 . 3_464 N O2 Ca1 D6 138.5(4) 3_564 . 4_664 N O2 Ca1 D5 89.89(21) 4_564 . 103_454 N O2 Ca1 D5 125.54(30) 4_564 . 104_554 N O2 Ca1 D6 138.5(4) 4_564 . 3_464 N O2 Ca1 D6 83.41(22) 4_564 . 4_664 N D5 Ca1 D5 73.7(4) 103_454 . 104_554 N D5 Ca1 D6 128.1(4) 103_454 . 3_464 N D5 Ca1 D6 63.34(30) 103_454 . 4_664 N D5 Ca1 D6 63.34(30) 104_554 . 3_464 N D5 Ca1 D6 128.1(4) 104_554 . 4_664 N D6 Ca1 D6 125.4(5) 3_464 . 4_664 N B1 Ca2 O1 28.45(20) 3_574 . 3_574 N B1 Ca2 O2 32.16(24) 3_574 . 4_574 N B1 Ca2 O2 153.78(23) 3_574 . 103_564 N B1 Ca2 D1 97.03(29) 3_574 . 3_564 N B1 Ca2 D1 89.65(29) 3_574 . 104_564 N B1 Ca2 D2 123.84(29) 3_574 . 103_564 N B1 Ca2 D3 70.71(29) 3_574 . 3_564 N B1 Ca2 B3 85.25(17) 3_574 . 103_464 N B1 Ca2 D4 75.27(26) 3_574 . 103_464 N B1 Ca2 D5 125.44(21) 3_574 . 2_655 N B1 Ca2 D6 85.78(23) 3_574 . 2_655 N B1 Ca2 D7 92.05(24) 3_574 . 103_464 N O1 Ca2 O2 57.22(17) 3_574 . 4_574 N O1 Ca2 O2 146.29(21) 3_574 . 103_564 N O1 Ca2 D1 75.95(23) 3_574 . 3_564 N O1 Ca2 D1 97.07(20) 3_574 . 104_564 N O1 Ca2 D2 139.11(22) 3_574 . 103_564 N O1 Ca2 D3 66.74(18) 3_574 . 3_564 N O1 Ca2 B3 109.22(16) 3_574 . 103_464 N O1 Ca2 D4 93.35(22) 3_574 . 103_464 N O1 Ca2 D5 98.49(21) 3_574 . 2_655 N O1 Ca2 D6 64.15(23) 3_574 . 2_655 N O1 Ca2 D7 119.94(23) 3_574 . 103_464 N O2 Ca2 O2 149.21(18) 4_574 . 103_564 N O2 Ca2 D1 129.03(19) 4_574 . 3_564 N O2 Ca2 D1 64.70(19) 4_574 . 104_564 N O2 Ca2 D2 92.13(19) 4_574 . 103_564 N O2 Ca2 D3 96.13(19) 4_574 . 3_564 N O2 Ca2 B3 74.90(15) 4_574 . 103_464 N O2 Ca2 D4 77.10(27) 4_574 . 103_464 N O2 Ca2 D5 136.17(19) 4_574 . 2_655 N O2 Ca2 D6 94.08(19) 4_574 . 2_655 N O2 Ca2 D7 70.85(22) 4_574 . 103_464 N O2 Ca2 D1 70.64(20) 103_564 . 3_564 N O2 Ca2 D1 113.42(20) 103_564 . 104_564 N O2 Ca2 D2 73.47(20) 103_564 . 103_564 N O2 Ca2 D3 85.36(19) 103_564 . 3_564 N O2 Ca2 B3 76.64(15) 103_564 . 103_464 N O2 Ca2 D4 81.02(25) 103_564 . 103_464 N O2 Ca2 D5 71.04(17) 103_564 . 2_655 N O2 Ca2 D6 113.92(20) 103_564 . 2_655 N O2 Ca2 D7 78.35(23) 103_564 . 103_464 N D1 Ca2 D1 147.20(22) 3_564 . 104_564 N D1 Ca2 D2 138.79(23) 3_564 . 103_564 N D1 Ca2 D3 42.91(15) 3_564 . 3_564 N D1 Ca2 B3 106.13(18) 3_564 . 103_464 N D1 Ca2 D4 87.54(23) 3_564 . 103_464 N D1 Ca2 D5 64.19(23) 3_564 . 2_655 N D1 Ca2 D6 81.38(24) 3_564 . 2_655 N D1 Ca2 D7 126.35(23) 3_564 . 103_464 N D1 Ca2 D2 42.37(16) 104_564 . 103_564 N D1 Ca2 D3 160.25(23) 104_564 . 3_564 N D1 Ca2 B3 106.40(17) 104_564 . 103_464 N D1 Ca2 D4 125.12(25) 104_564 . 103_464 N D1 Ca2 D5 85.80(25) 104_564 . 2_655 N D1 Ca2 D6 67.08(23) 104_564 . 2_655 N D1 Ca2 D7 85.20(20) 104_564 . 103_464 N D2 Ca2 D3 150.51(19) 103_564 . 3_564 N D2 Ca2 B3 84.26(17) 103_564 . 103_464 N D2 Ca2 D4 106.29(21) 103_564 . 103_464 N D2 Ca2 D5 85.55(24) 103_564 . 2_655 N D2 Ca2 D6 95.42(26) 103_564 . 2_655 N D2 Ca2 D7 63.04(20) 103_564 . 103_464 N D3 Ca2 B3 70.79(16) 3_564 . 103_464 N D3 Ca2 D4 48.98(20) 3_564 . 103_464 N D3 Ca2 D5 107.07(25) 3_564 . 2_655 N D3 Ca2 D6 112.09(25) 3_564 . 2_655 N D3 Ca2 D7 93.13(20) 3_564 . 103_464 N B3 Ca2 D4 22.18(19) 103_464 . 103_464 N B3 Ca2 D5 147.65(19) 103_464 . 2_655 N B3 Ca2 D6 168.94(20) 103_464 . 2_655 N B3 Ca2 D7 22.35(19) 103_464 . 103_464 N D4 Ca2 D5 145.22(27) 103_464 . 2_655 N D4 Ca2 D6 156.71(26) 103_464 . 2_655 N D4 Ca2 D7 44.31(20) 103_464 . 103_464 N D5 Ca2 D6 42.95(19) 2_655 . 2_655 N D5 Ca2 D7 141.31(23) 2_655 . 103_464 N D6 Ca2 D7 152.19(24) 2_655 . 103_464 N Ca1 B1 Ca2 103.42(18) 3_565 . 3_575 N Ca1 B1 Ca2 103.42(18) 3_565 . 4_575 N Ca1 B1 O1 161.7(9) 3_565 . 1_555 N Ca1 B1 O2 63.39(28) 3_565 . 1_555 N Ca1 B1 O2 63.39(28) 3_565 . 2_555 N Ca2 B1 Ca2 106.2(5) 3_575 . 4_575 N Ca2 B1 O1 66.8(4) 3_575 . 1_555 N Ca2 B1 O2 161.6(5) 3_575 . 1_555 N Ca2 B1 O2 67.26(35) 3_575 . 2_555 N Ca2 B1 O1 66.8(4) 4_575 . 1_555 N Ca2 B1 O2 67.26(35) 4_575 . 1_555 N Ca2 B1 O2 161.6(5) 4_575 . 2_555 N O1 B1 O2 121.73(29) 1_555 . 1_555 N O1 B1 O2 121.73(29) 1_555 . 2_555 N O2 B1 O2 113.2(9) 1_555 . 2_555 N Ca1 O1 Ca2 114.22(12) 1_566 . 3_575 N Ca1 O1 Ca2 114.22(12) 1_566 . 4_575 N Ca1 O1 B1 135.2(7) 1_566 . 1_555 N Ca2 O1 Ca2 120.16(25) 3_575 . 4_575 N Ca2 O1 B1 84.76(30) 3_575 . 1_555 N Ca2 O1 B1 84.76(30) 4_575 . 1_555 N Ca1 O2 Ca2 118.01(23) 3_565 . 4_575 N Ca1 O2 Ca2 114.39(23) 3_565 . 103_465 N Ca1 O2 B1 85.25(29) 3_565 . 1_555 N Ca2 O2 Ca2 117.29(16) 4_575 . 103_465 N Ca2 O2 B1 80.6(5) 4_575 . 1_555 N Ca2 O2 B1 136.1(5) 103_465 . 1_555 N D1 B2 D1 110.7(6) 1_555 . 2_555 N D1 B2 D2 109.0(7) 1_555 . 1_555 N D1 B2 D3 109.3(7) 1_555 . 1_555 N D1 B2 D2 109.0(7) 2_555 . 1_555 N D1 B2 D3 109.3(7) 2_555 . 1_555 N D2 B2 D3 109.5(6) 1_555 . 1_555 N Ca2 D1 Ca2 107.36(14) 3_565 . 104_565 N Ca2 D1 B2 110.6(6) 3_565 . 1_555 N Ca2 D1 B2 101.9(6) 104_565 . 1_555 N Ca2 D2 Ca2 140.02(30) 103_465 . 104_565 N Ca2 D2 B2 104.31(17) 103_465 . 1_555 N Ca2 D2 B2 104.31(17) 104_565 . 1_555 N Ca2 D3 Ca2 104.65(27) 3_565 . 4_565 N Ca2 D3 B2 96.40(30) 3_565 . 1_555 N Ca2 D3 B2 96.40(30) 4_565 . 1_555 N Ca2 B3 D4 51.2(4) 103_565 . 1_555 N Ca2 B3 D5 133.5(5) 103_565 . 1_555 N Ca2 B3 D6 115.6(4) 103_565 . 1_555 N Ca2 B3 D7 57.93(35) 103_565 . 1_555 N D4 B3 D5 109.5(7) 1_555 . 1_555 N D4 B3 D6 107.8(8) 1_555 . 1_555 N D4 B3 D7 108.4(5) 1_555 . 1_555 N D5 B3 D6 110.5(5) 1_555 . 1_555 N D5 B3 D7 110.9(8) 1_555 . 1_555 N D6 B3 D7 109.6(7) 1_555 . 1_555 N Ca2 D4 B3 106.6(5) 103_565 . 1_555 N Ca1 D5 Ca2 147.77(34) 103_555 . 2_655 N Ca1 D5 B3 114.1(5) 103_555 . 1_555 N Ca2 D5 B3 97.9(5) 2_655 . 1_555 N Ca1 D6 Ca2 113.6(4) 3_665 . 2_655 N Ca1 D6 B3 117.4(6) 3_665 . 1_555 N Ca2 D6 B3 107.4(4) 2_655 . 1_555 N Ca2 D7 B3 99.7(5) 103_565 . 1_555 N #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#