# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_CUCRCL_phase_1 #TrackingRef '19784_web_deposit_cif_file_0_K.Jayanthi_1366795496.CuCrCl.cif' _pd_block_id 2013-04-24T12:49|CUCRCL_phase1|CuCrCl|| #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic ; ? ; _chemical_name_common '[Cu-Cr-Cl]LDH' _chemical_formula_moiety ? _chemical_formula_structural '[Cu0.63Cr0.32(OH)2][Cl0.18(OH)0.15] 0.58H2O' _chemical_formula_analytical ? _chemical_melting_point ? _chemical_compound_source 'Layered double hydroxides' # for minerals and # natural products _symmetry_space_group_name_Hall 'Rhombohedral R-3m' _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_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 CuCrCl _cell_length_a 3.10851(22) _cell_length_b 3.10851 _cell_length_c 23.0642(13) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_volume 193.007(22) _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'R -3 m' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,x-y,+z 3 y-x,-x,+z 4 y-x,+y,+z 5 -y,-x,+z 6 +x,x-y,+z -1 -x,-y,-z -2 +y,y-x,-z -3 x-y,+x,-z -4 x-y,-y,-z -5 +y,+x,-z -6 -x,y-x,-z 101 +x+1/3,+y+2/3,+z+2/3 102 -y+1/3,x-y+2/3,+z+2/3 103 y-x+1/3,-x+2/3,+z+2/3 104 y-x+1/3,+y+2/3,+z+2/3 105 -y+1/3,-x+2/3,+z+2/3 106 +x+1/3,x-y+2/3,+z+2/3 -101 -x+2/3,-y+1/3,-z+1/3 -102 +y+2/3,y-x+1/3,-z+1/3 -103 x-y+2/3,+x+1/3,-z+1/3 -104 x-y+2/3,-y+1/3,-z+1/3 -105 +y+2/3,+x+1/3,-z+1/3 -106 -x+2/3,y-x+1/3,-z+1/3 201 +x+2/3,+y+1/3,+z+1/3 202 -y+2/3,x-y+1/3,+z+1/3 203 y-x+2/3,-x+1/3,+z+1/3 204 y-x+2/3,+y+1/3,+z+1/3 205 -y+2/3,-x+1/3,+z+1/3 206 +x+2/3,x-y+1/3,+z+1/3 -201 -x+1/3,-y+2/3,-z+2/3 -202 +y+1/3,y-x+2/3,-z+2/3 -203 x-y+1/3,+x+2/3,-z+2/3 -204 x-y+1/3,-y+2/3,-z+2/3 -205 +y+1/3,+x+2/3,-z+2/3 -206 -x+1/3,y-x+2/3,-z+2/3 # 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 Cu Cu 0.0 0.0 0.0 0.6667 Uiso 0.025 3 Cr Cr 0.0 0.0 0.0 0.3333 Uiso 0.025 3 O- O1 0.0 0.0 0.38017 1.0 Uiso 0.025 6 Cl Cl 0.32638 0.0 0.5 0.03171 Uiso 0.025 18 O- O2 0.37494 0.07491 0.51918 0.06084 Uiso 0.025 36 O- O3 0.0 0.0 0.5 0.148 Uiso 0.025 3 loop_ _atom_type_symbol _atom_type_number_in_cell Cu 2.0 Cr 1.0 O- 8.634 Cl 0.571 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'Cl0.10 Cr0.17 Cu0.33 O1.44' _chemical_formula_weight 56.24 _cell_formula_units_Z 6 # 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 Cu O1 2.09474(11) . 101_444 N Cu O1 2.09474(11) . 101_544 N Cu O1 2.09474(11) . 101_554 N Cu O1 2.09474(11) . -201_334 N Cu O1 2.09474(11) . -201_344 N Cu O1 2.09474(11) . -201_444 N Cr Cr 3.10851(22) . 1_445 N Cr Cr 3.10851(22) . 1_455 N Cr Cr 3.10851(22) . 1_545 N Cr Cr 3.10851(22) . 1_565 N Cr Cr 3.10851(22) . 1_655 N Cr Cr 3.10851(22) . 1_665 N Cr O1 2.09474(11) . 101_444 N Cr O1 2.09474(11) . 101_544 N Cr O1 2.09474(11) . 101_554 N Cr O1 2.09474(11) . -201_334 N Cr O1 2.09474(11) . -201_344 N Cr O1 2.09474(11) . -201_444 N O1 Cu 2.09474(11) . 201_445 N O1 Cu 2.09474(11) . 201_455 N O1 Cu 2.09474(11) . 201_555 N O1 Cr 2.09474(11) . 201_445 N O1 Cr 2.09474(11) . 201_455 N O1 Cr 2.09474(11) . 201_555 N Cl Cl 3.10851(22) . 1_445 N Cl Cl 3.10851(22) . 1_455 N Cl Cl 3.10851(22) . 1_545 N Cl Cl 3.10851(22) . 1_565 N Cl Cl 3.10851(22) . 1_655 N Cl Cl 3.10851(22) . 1_665 N Cl Cl 1.81370(13) . 2_545 N Cl Cl 1.75728(12) . 2_555 N Cl Cl 1.81370(13) . 2_655 N Cl Cl 1.75728(12) . 3_555 N Cl Cl 1.81370(13) . 3_655 N Cl Cl 1.81370(13) . 3_665 N Cl Cl 2.73361(19) . 4_545 N Cl Cl 2.02914(14) . 4_555 N Cl Cl 1.07937(8) . 4_655 N Cl Cl 2.73361(19) . 4_665 N Cl Cl 1.01457(7) . 5_555 N Cl Cl 2.74561(19) . 5_565 N Cl Cl 2.74561(19) . 5_655 N Cl Cl 2.09394(15) . 5_665 N Cl Cl 2.74561(19) . 6_445 N Cl Cl 2.09394(15) . 6_545 N Cl Cl 1.01457(7) . 6_555 N Cl Cl 2.74561(19) . 6_655 N Cl O2 0.487390(20) . 1_555 N Cl O2 1.94213(13) . 2_545 N Cl O2 1.94551(13) . 2_555 N Cl O2 1.67135(11) . 2_655 N Cl O2 1.75393(12) . 3_555 N Cl O2 2.06305(14) . 3_655 N Cl O2 1.75018(12) . 3_665 N Cl O2 2.58016(18) . 4_545 N Cl O2 2.12015(14) . 4_555 N Cl O2 1.15243(7) . 4_655 N Cl O2 1.28697(8) . 5_555 N Cl O2 2.68083(18) . 5_655 N Cl O2 1.95409(13) . 5_665 N Cl O2 2.69109(18) . 6_445 N Cl O2 2.29810(16) . 6_545 N Cl O2 0.97342(6) . 6_555 N Cl O2 2.12015(14) . -1_556 N Cl O2 1.15243(7) . -1_656 N Cl O2 2.58016(18) . -1_666 N Cl O2 0.97342(6) . -2_556 N Cl O2 2.69109(18) . -2_566 N Cl O2 2.29810(16) . -2_666 N Cl O2 1.95409(13) . -3_546 N Cl O2 1.28697(8) . -3_556 N Cl O2 2.68083(18) . -3_656 N Cl O2 0.487390(20) . -4_556 N Cl O2 1.75018(12) . -5_546 N Cl O2 1.75393(12) . -5_556 N Cl O2 2.06305(14) . -5_656 N Cl O2 1.94552(13) . -6_556 N Cl O2 1.67135(11) . -6_656 N Cl O2 1.94213(13) . -6_666 N Cl O3 2.74561(19) . 1_545 N Cl O3 1.01457(7) . 1_555 N Cl O3 2.09394(15) . 1_655 N Cl O3 2.74561(19) . 1_665 N O2 Cl 0.487390(20) . 1_555 N O2 Cl 2.06305(14) . 2_545 N O2 Cl 1.75393(12) . 2_555 N O2 Cl 1.75018(12) . 2_655 N O2 Cl 1.94552(13) . 3_555 N O2 Cl 1.94213(13) . 3_655 N O2 Cl 1.67135(11) . 3_665 N O2 Cl 2.12015(14) . 4_555 N O2 Cl 1.15243(7) . 4_655 N O2 Cl 2.58016(18) . 4_665 N O2 Cl 1.28697(8) . 5_555 N O2 Cl 2.68083(18) . 5_565 N O2 Cl 1.95409(13) . 5_665 N O2 Cl 2.29810(16) . 6_545 N O2 Cl 0.97342(6) . 6_555 N O2 Cl 2.69109(18) . 6_655 N O2 O2 2.09501(15) . 2_545 N O2 O2 1.85033(13) . 2_555 N O2 O2 1.48914(10) . 2_655 N O2 O2 1.85033(13) . 3_555 N O2 O2 2.09501(15) . 3_655 N O2 O2 1.48914(10) . 3_665 N O2 O2 2.09817(15) . 4_555 N O2 O2 1.01034(7) . 4_655 N O2 O2 1.39837(10) . 5_555 N O2 O2 1.71014(12) . 5_665 N O2 O2 0.69980(5) . 6_555 N O2 O2 1.40222(7) . -1_656 N O2 O2 1.38709(7) . -2_556 N O2 O2 1.38709(7) . -3_556 N O2 O2 0.97234(5) . -4_556 N O2 O2 2.08749(12) . -5_546 N O2 O2 1.84182(10) . -5_556 N O2 O2 2.08749(12) . -5_656 N O2 O2 1.91098(11) . -6_656 N O2 O2 1.91098(11) . -6_666 N O2 O3 1.15626(7) . 1_555 N O2 O3 2.11603(14) . 1_655 N O3 Cl 2.74561(19) . 1_445 N O3 Cl 2.09394(15) . 1_455 N O3 Cl 1.01457(7) . 1_555 N O3 Cl 2.74561(19) . 1_565 N O3 Cl 2.74561(19) . 2_445 N O3 Cl 2.09394(15) . 2_545 N O3 Cl 1.01457(7) . 2_555 N O3 Cl 2.74561(19) . 2_655 N O3 Cl 1.01457(7) . 3_555 N O3 Cl 2.74561(19) . 3_565 N O3 Cl 2.74561(19) . 3_655 N O3 Cl 2.09394(15) . 3_665 N O3 Cl 2.74561(19) . 4_545 N O3 Cl 1.01457(7) . 4_555 N O3 Cl 2.09394(15) . 4_655 N O3 Cl 2.74561(19) . 4_665 N O3 Cl 2.74561(19) . 5_455 N O3 Cl 1.01457(7) . 5_555 N O3 Cl 2.09394(15) . 5_565 N O3 Cl 2.74561(19) . 5_665 N O3 Cl 2.09394(15) . 6_445 N O3 Cl 2.74561(19) . 6_455 N O3 Cl 2.74561(19) . 6_545 N O3 Cl 1.01457(7) . 6_555 N O3 O2 2.11603(14) . 1_455 N O3 O2 1.15626(7) . 1_555 N O3 O2 2.11603(14) . 2_545 N O3 O2 1.15626(7) . 2_555 N O3 O2 1.15626(7) . 3_555 N O3 O2 2.11603(14) . 3_665 N O3 O2 1.15626(7) . 4_555 N O3 O2 2.11603(14) . 4_655 N O3 O2 1.15626(7) . 5_555 N O3 O2 2.11603(14) . 5_565 N O3 O2 2.11603(14) . 6_445 N O3 O2 1.15626(7) . 6_555 N O3 O2 1.15626(7) . -1_556 N O3 O2 2.11603(14) . -1_656 N O3 O2 1.15626(7) . -2_556 N O3 O2 2.11603(14) . -2_566 N O3 O2 2.11603(14) . -3_446 N O3 O2 1.15626(7) . -3_556 N O3 O2 2.11603(14) . -4_456 N O3 O2 1.15626(7) . -4_556 N O3 O2 2.11603(14) . -5_546 N O3 O2 1.15626(7) . -5_556 N O3 O2 1.15626(7) . -6_556 N O3 O2 2.11603(14) . -6_666 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 O1 Cu O1 95.8007(30) 101_444 . 101_544 N O1 Cu O1 95.8007(30) 101_444 . 101_554 N O1 Cu O1 84.1993(30) 101_444 . -201_334 N O1 Cu O1 84.1993(30) 101_444 . -201_344 N O1 Cu O1 180.0 101_444 . -201_444 N O1 Cu O1 95.8007(30) 101_544 . 101_554 N O1 Cu O1 84.1993(30) 101_544 . -201_334 N O1 Cu O1 180.0 101_544 . -201_344 N O1 Cu O1 84.1993(30) 101_544 . -201_444 N O1 Cu O1 179.972 101_554 . -201_334 N O1 Cu O1 84.1993(30) 101_554 . -201_344 N O1 Cu O1 84.1993(30) 101_554 . -201_444 N O1 Cu O1 95.8007(30) -201_334 . -201_344 N O1 Cu O1 95.8007(30) -201_334 . -201_444 N O1 Cu O1 95.8007(30) -201_344 . -201_444 N O1 Cr O1 95.8007(30) 101_444 . 101_544 N O1 Cr O1 95.8007(30) 101_444 . 101_554 N O1 Cr O1 84.1993(30) 101_444 . -201_334 N O1 Cr O1 84.1993(30) 101_444 . -201_344 N O1 Cr O1 180.0 101_444 . -201_444 N O1 Cr O1 95.8007(30) 101_544 . 101_554 N O1 Cr O1 84.1993(30) 101_544 . -201_334 N O1 Cr O1 180.0 101_544 . -201_344 N O1 Cr O1 84.1993(30) 101_544 . -201_444 N O1 Cr O1 179.972 101_554 . -201_334 N O1 Cr O1 84.1993(30) 101_554 . -201_344 N O1 Cr O1 84.1993(30) 101_554 . -201_444 N O1 Cr O1 95.8007(30) -201_334 . -201_344 N O1 Cr O1 95.8007(30) -201_334 . -201_444 N O1 Cr O1 95.8007(30) -201_344 . -201_444 N Cu O1 Cu 95.8007(30) 201_445 . 201_455 N Cu O1 Cu 95.8007(30) 201_445 . 201_555 N Cu O1 Cr 0.0 201_445 . 201_445 N Cu O1 Cr 95.8007(30) 201_445 . 201_455 N Cu O1 Cr 95.8007(30) 201_445 . 201_555 N Cu O1 Cu 95.8007(30) 201_455 . 201_555 N Cu O1 Cr 95.8007(30) 201_455 . 201_445 N Cu O1 Cr 0.0 201_455 . 201_455 N Cu O1 Cr 95.8007(30) 201_455 . 201_555 N Cu O1 Cr 95.8007(30) 201_555 . 201_445 N Cu O1 Cr 95.8007(30) 201_555 . 201_455 N Cu O1 Cr 0.0 201_555 . 201_555 N Cr O1 Cr 95.8007(30) 201_445 . 201_455 N Cr O1 Cr 95.8007(30) 201_445 . 201_555 N Cr O1 Cr 95.8007(30) 201_455 . 201_555 N Cl Cl Cl 121.0237 2_545 . 2_555 N Cl Cl Cl 117.9526 2_545 . 2_655 N Cl Cl Cl 61.0237 2_545 . 3_555 N Cl Cl Cl 60.0 2_545 . 3_655 N Cl Cl Cl 177.9528 2_545 . 3_665 N Cl Cl Cl 11.0278 2_545 . 4_545 N Cl Cl Cl 91.0237 2_545 . 4_555 N Cl Cl Cl 88.9763 2_545 . 4_655 N Cl Cl Cl 171.0195 2_545 . 4_665 N Cl Cl Cl 31.0237 2_545 . 5_555 N Cl Cl Cl 132.3598 2_545 . 5_565 N Cl Cl Cl 70.3124 2_545 . 5_655 N Cl Cl Cl 148.9763 2_545 . 5_665 N Cl Cl Cl 49.6876 2_545 . 6_445 N Cl Cl Cl 28.9763 2_545 . 6_545 N Cl Cl Cl 151.0237 2_545 . 6_555 N Cl Cl Cl 107.6402 2_545 . 6_655 N Cl Cl O2 114.3572(19) 2_545 . 1_555 N Cl Cl O2 14.3911(10) 2_545 . 2_545 N Cl Cl O2 115.52040(10) 2_545 . 2_555 N Cl Cl O2 117.92250(20) 2_545 . 2_655 N Cl Cl O2 55.84070(20) 2_545 . 3_555 N Cl Cl O2 59.71630(10) 2_545 . 3_655 N Cl Cl O2 163.6058(11) 2_545 . 3_665 N Cl Cl Cl 121.0237 2_555 . 2_655 N Cl Cl Cl 60.0 2_555 . 3_555 N Cl Cl Cl 178.9763 2_555 . 3_655 N Cl Cl Cl 61.0237 2_555 . 3_665 N Cl Cl Cl 109.9959 2_555 . 4_545 N Cl Cl Cl 30.0 2_555 . 4_555 N Cl Cl Cl 150.0 2_555 . 4_655 N Cl Cl Cl 49.9959 2_555 . 4_665 N Cl Cl Cl 90.0 2_555 . 5_555 N Cl Cl Cl 11.3361 2_555 . 5_565 N Cl Cl Cl 168.6639 2_555 . 5_655 N Cl Cl Cl 90.0 2_555 . 5_665 N Cl Cl Cl 71.3361 2_555 . 6_445 N Cl Cl Cl 150.0 2_555 . 6_545 N Cl Cl Cl 30.0 2_555 . 6_555 N Cl Cl Cl 131.3361 2_555 . 6_655 N Cl Cl O2 81.6311(6) 2_555 . 1_555 N Cl Cl O2 114.45630(10) 2_555 . 2_545 N Cl Cl O2 13.9658(11) 2_555 . 2_555 N Cl Cl O2 118.75550(20) 2_555 . 2_655 N Cl Cl O2 67.29550(10) 2_555 . 3_555 N Cl Cl O2 167.6180(11) 2_555 . 3_655 N Cl Cl O2 67.24410(10) 2_555 . 3_665 N Cl Cl Cl 178.977 2_655 . 3_555 N Cl Cl Cl 57.9526 2_655 . 3_655 N Cl Cl Cl 60.0 2_655 . 3_665 N Cl Cl Cl 128.9804 2_655 . 4_545 N Cl Cl Cl 151.0237 2_655 . 4_555 N Cl Cl Cl 28.9763 2_655 . 4_655 N Cl Cl Cl 71.0278 2_655 . 4_665 N Cl Cl Cl 148.9763 2_655 . 5_555 N Cl Cl Cl 109.6876 2_655 . 5_565 N Cl Cl Cl 47.6402 2_655 . 5_655 N Cl Cl Cl 31.0237 2_655 . 5_665 N Cl Cl Cl 167.6402 2_655 . 6_445 N Cl Cl Cl 88.9763 2_655 . 6_545 N Cl Cl Cl 91.0237 2_655 . 6_555 N Cl Cl Cl 10.3124 2_655 . 6_655 N Cl Cl O2 74.7876(11) 2_655 . 1_555 N Cl Cl O2 122.81160(20) 2_655 . 2_545 N Cl Cl O2 124.71410(20) 2_655 . 2_555 N Cl Cl O2 15.3862(13) 2_655 . 2_655 N Cl Cl O2 163.6088(11) 2_655 . 3_555 N Cl Cl O2 59.83270(10) 2_655 . 3_655 N Cl Cl O2 55.90070(20) 2_655 . 3_665 N Cl Cl Cl 121.0237 3_555 . 3_655 N Cl Cl Cl 121.0237 3_555 . 3_665 N Cl Cl Cl 49.9959 3_555 . 4_545 N Cl Cl Cl 30.0 3_555 . 4_555 N Cl Cl Cl 150.0 3_555 . 4_655 N Cl Cl Cl 109.9959 3_555 . 4_665 N Cl Cl Cl 30.0 3_555 . 5_555 N Cl Cl Cl 71.3361 3_555 . 5_565 N Cl Cl Cl 131.3361 3_555 . 5_655 N Cl Cl Cl 150.0 3_555 . 5_665 N Cl Cl Cl 11.3361 3_555 . 6_445 N Cl Cl Cl 90.0 3_555 . 6_545 N Cl Cl Cl 90.0 3_555 . 6_555 N Cl Cl Cl 168.664 3_555 . 6_655 N Cl Cl O2 105.5577(12) 3_555 . 1_555 N Cl Cl O2 56.20350(20) 3_555 . 2_545 N Cl Cl O2 56.27010(20) 3_555 . 2_555 N Cl Cl O2 164.6520(13) 3_555 . 2_655 N Cl Cl O2 15.9576(11) 3_555 . 3_555 N Cl Cl O2 119.17530(10) 3_555 . 3_655 N Cl Cl O2 125.07360(20) 3_555 . 3_665 N Cl Cl Cl 117.9526 3_655 . 3_665 N Cl Cl Cl 71.0278 3_655 . 4_545 N Cl Cl Cl 151.0237 3_655 . 4_555 N Cl Cl Cl 28.9763 3_655 . 4_655 N Cl Cl Cl 128.9804 3_655 . 4_665 N Cl Cl Cl 91.0237 3_655 . 5_555 N Cl Cl Cl 167.6402 3_655 . 5_565 N Cl Cl Cl 10.3124 3_655 . 5_655 N Cl Cl Cl 88.9763 3_655 . 5_665 N Cl Cl Cl 109.6876 3_655 . 6_445 N Cl Cl Cl 31.0237 3_655 . 6_545 N Cl Cl Cl 148.9763 3_655 . 6_555 N Cl Cl Cl 47.6402 3_655 . 6_655 N Cl Cl O2 97.9604(6) 3_655 . 1_555 N Cl Cl O2 66.53510(10) 3_655 . 2_545 N Cl Cl O2 166.3440(11) 3_655 . 2_555 N Cl Cl O2 60.26910(20) 3_655 . 2_655 N Cl Cl O2 113.68890(10) 3_655 . 3_555 N Cl Cl O2 12.4284(11) 3_655 . 3_655 N Cl Cl O2 111.77110(10) 3_655 . 3_665 N Cl Cl Cl 171.0195 3_665 . 4_545 N Cl Cl Cl 91.0237 3_665 . 4_555 N Cl Cl Cl 88.9763 3_665 . 4_655 N Cl Cl Cl 11.0278 3_665 . 4_665 N Cl Cl Cl 151.0237 3_665 . 5_555 N Cl Cl Cl 49.6876 3_665 . 5_565 N Cl Cl Cl 107.6402 3_665 . 5_655 N Cl Cl Cl 28.9763 3_665 . 5_665 N Cl Cl Cl 132.3598 3_665 . 6_445 N Cl Cl Cl 148.9763 3_665 . 6_545 N Cl Cl Cl 31.0237 3_665 . 6_555 N Cl Cl Cl 70.3124 3_665 . 6_655 N Cl Cl O2 65.4835(19) 3_665 . 1_555 N Cl Cl O2 166.3018(11) 3_665 . 2_545 N Cl Cl O2 66.46200(10) 3_665 . 2_555 N Cl Cl O2 60.12590(20) 3_665 . 2_655 N Cl Cl O2 126.10690(20) 3_665 . 3_555 N Cl Cl O2 118.29920(10) 3_665 . 3_655 N Cl Cl O2 15.5883(12) 3_665 . 3_665 N Cl Cl Cl 79.9959 4_545 . 4_555 N Cl Cl Cl 100.0041 4_545 . 4_655 N Cl Cl Cl 159.9917 4_545 . 4_665 N Cl Cl Cl 19.9959 4_545 . 5_555 N Cl Cl Cl 121.3319 4_545 . 5_565 N Cl Cl Cl 81.3402 4_545 . 5_655 N Cl Cl Cl 160.0041 4_545 . 5_665 N Cl Cl Cl 38.6598 4_545 . 6_445 N Cl Cl Cl 40.0041 4_545 . 6_545 N Cl Cl Cl 139.9959 4_545 . 6_555 N Cl Cl Cl 118.6681 4_545 . 6_655 N Cl Cl O2 114.8199(20) 4_545 . 1_555 N Cl Cl O2 14.1267(11) 4_545 . 2_545 N Cl Cl O2 104.82240(10) 4_545 . 2_555 N Cl Cl O2 128.38080(30) 4_545 . 2_655 N Cl Cl O2 45.42190(30) 4_545 . 3_555 N Cl Cl O2 70.42980(10) 4_545 . 3_655 N Cl Cl O2 164.9397(12) 4_545 . 3_665 N Cl Cl Cl 180.0 4_555 . 4_655 N Cl Cl Cl 79.9959 4_555 . 4_665 N Cl Cl Cl 60.0 4_555 . 5_555 N Cl Cl Cl 41.3361 4_555 . 5_565 N Cl Cl Cl 161.3361 4_555 . 5_655 N Cl Cl Cl 120.0 4_555 . 5_665 N Cl Cl Cl 41.3361 4_555 . 6_445 N Cl Cl Cl 120.0 4_555 . 6_545 N Cl Cl Cl 60.0 4_555 . 6_555 N Cl Cl Cl 161.3361 4_555 . 6_655 N Cl Cl O2 94.06110(30) 4_555 . 1_555 N Cl Cl O2 85.2892 4_555 . 2_545 N Cl Cl O2 28.2520(5) 4_555 . 2_555 N Cl Cl O2 146.5645(5) 4_555 . 2_655 N Cl Cl O2 38.9270(4) 4_555 . 3_555 N Cl Cl O2 147.7115(4) 4_555 . 3_655 N Cl Cl O2 96.2254 4_555 . 3_665 N Cl Cl Cl 100.0041 4_655 . 4_665 N Cl Cl Cl 120.0 4_655 . 5_555 N Cl Cl Cl 138.6639 4_655 . 5_565 N Cl Cl Cl 18.6639 4_655 . 5_655 N Cl Cl Cl 60.0 4_655 . 5_665 N Cl Cl Cl 138.6639 4_655 . 6_445 N Cl Cl Cl 60.0 4_655 . 6_545 N Cl Cl Cl 120.0 4_655 . 6_555 N Cl Cl Cl 18.6639 4_655 . 6_655 N Cl Cl O2 85.93890(30) 4_655 . 1_555 N Cl Cl O2 94.7108 4_655 . 2_545 N Cl Cl O2 151.7480(5) 4_655 . 2_555 N Cl Cl O2 33.4355(5) 4_655 . 2_655 N Cl Cl O2 141.0730(4) 4_655 . 3_555 N Cl Cl O2 32.2885(4) 4_655 . 3_655 N Cl Cl O2 83.7746 4_655 . 3_665 N Cl Cl Cl 139.9959 4_665 . 5_555 N Cl Cl Cl 38.6598 4_665 . 5_565 N Cl Cl Cl 118.6681 4_665 . 5_655 N Cl Cl Cl 40.0041 4_665 . 5_665 N Cl Cl Cl 121.3319 4_665 . 6_445 N Cl Cl Cl 160.0041 4_665 . 6_545 N Cl Cl Cl 19.9959 4_665 . 6_555 N Cl Cl Cl 81.3402 4_665 . 6_655 N Cl Cl O2 66.7239(18) 4_665 . 1_555 N Cl Cl O2 160.2583(7) 4_665 . 2_545 N Cl Cl O2 55.81450(20) 4_665 . 2_555 N Cl Cl O2 70.67380(10) 4_665 . 2_655 N Cl Cl O2 115.56860(20) 4_665 . 3_555 N Cl Cl O2 128.95239(20) 4_665 . 3_655 N Cl Cl O2 21.8783(8) 4_665 . 3_665 N Cl Cl Cl 101.3361 5_555 . 5_565 N Cl Cl Cl 101.3361 5_555 . 5_655 N Cl Cl Cl 180.0 5_555 . 5_665 N Cl Cl Cl 18.6639 5_555 . 6_445 N Cl Cl Cl 60.0 5_555 . 6_545 N Cl Cl Cl 120.0 5_555 . 6_555 N Cl Cl Cl 138.664 5_555 . 6_655 N Cl Cl O2 113.1870(18) 5_555 . 1_555 N Cl Cl O2 28.1981(5) 5_555 . 2_545 N Cl Cl O2 85.3599 5_555 . 2_555 N Cl Cl O2 146.6963(5) 5_555 . 2_655 N Cl Cl O2 27.4567(6) 5_555 . 3_555 N Cl Cl O2 89.9413 5_555 . 3_655 N Cl Cl O2 152.4795(6) 5_555 . 3_665 N Cl Cl Cl 157.3279 5_565 . 5_655 N Cl Cl Cl 78.6639 5_565 . 5_665 N Cl Cl Cl 82.6721 5_565 . 6_445 N Cl Cl Cl 161.3361 5_565 . 6_545 N Cl Cl Cl 18.6639 5_565 . 6_555 N Cl Cl Cl 120.0 5_565 . 6_655 N Cl Cl O2 77.2851(10) 5_565 . 1_555 N Cl Cl O2 125.39130(20) 5_565 . 2_545 N Cl Cl O2 20.6736(7) 5_565 . 2_555 N Cl Cl O2 107.90290(10) 5_565 . 2_655 N Cl Cl O2 78.22750(10) 5_565 . 3_555 N Cl Cl O2 163.3127(8) 5_565 . 3_655 N Cl Cl O2 56.38700(20) 5_565 . 3_665 N Cl Cl Cl 78.6639 5_655 . 5_665 N Cl Cl Cl 120.0 5_655 . 6_445 N Cl Cl Cl 41.3361 5_655 . 6_545 N Cl Cl Cl 138.6639 5_655 . 6_555 N Cl Cl Cl 37.3279 5_655 . 6_655 N Cl Cl O2 93.74490(30) 5_655 . 1_555 N Cl Cl O2 76.54470(10) 5_655 . 2_545 N Cl Cl O2 165.3320(10) 5_655 . 2_555 N Cl Cl O2 50.50810(30) 5_655 . 2_655 N Cl Cl O2 123.56420(20) 5_655 . 3_555 N Cl Cl O2 16.7675(8) 5_655 . 3_655 N Cl Cl O2 101.82590(10) 5_655 . 3_665 N Cl Cl Cl 161.336 5_665 . 6_445 N Cl Cl Cl 120.0 5_665 . 6_545 N Cl Cl Cl 60.0 5_665 . 6_555 N Cl Cl Cl 41.3361 5_665 . 6_655 N Cl Cl O2 66.8130(18) 5_665 . 1_555 N Cl Cl O2 151.8019(5) 5_665 . 2_545 N Cl Cl O2 94.6401 5_665 . 2_555 N Cl Cl O2 33.3037(5) 5_665 . 2_655 N Cl Cl O2 152.5433(6) 5_665 . 3_555 N Cl Cl O2 90.0587 5_665 . 3_655 N Cl Cl O2 27.5205(6) 5_665 . 3_665 N Cl Cl Cl 78.6639 6_445 . 6_545 N Cl Cl Cl 101.3361 6_445 . 6_555 N Cl Cl Cl 157.3279 6_445 . 6_655 N Cl Cl O2 109.0534(15) 6_445 . 1_555 N Cl Cl O2 45.37320(30) 6_445 . 2_545 N Cl Cl O2 67.21970(10) 6_445 . 2_555 N Cl Cl O2 161.0445(10) 6_445 . 2_655 N Cl Cl O2 15.3742(12) 6_445 . 3_555 N Cl Cl O2 108.15580(10) 6_445 . 3_655 N Cl Cl O2 135.75999(30) 6_445 . 3_665 N Cl Cl Cl 180.0 6_545 . 6_555 N Cl Cl Cl 78.6639 6_545 . 6_655 N Cl Cl O2 108.8392(14) 6_545 . 1_555 N Cl Cl O2 36.9469(4) 6_545 . 2_545 N Cl Cl O2 143.1279(4) 6_545 . 2_555 N Cl Cl O2 90.0724 6_545 . 2_655 N Cl Cl O2 83.7185 6_545 . 3_555 N Cl Cl O2 32.1784(4) 6_545 . 3_655 N Cl Cl O2 141.1149(4) 6_545 . 3_665 N Cl Cl Cl 101.3361 6_555 . 6_655 N Cl Cl O2 71.1608(14) 6_555 . 1_555 N Cl Cl O2 143.0532(4) 6_555 . 2_545 N Cl Cl O2 36.8720(4) 6_555 . 2_555 N Cl Cl O2 89.9275 6_555 . 2_655 N Cl Cl O2 96.2814 6_555 . 3_555 N Cl Cl O2 147.8216(4) 6_555 . 3_655 N Cl Cl O2 38.8851(4) 6_555 . 3_665 N Cl Cl O2 78.4921(9) 6_655 . 1_555 N Cl Cl O2 112.84880(10) 6_655 . 2_545 N Cl Cl O2 134.56290(30) 6_655 . 2_555 N Cl Cl O2 19.0430(10) 6_655 . 2_655 N Cl Cl O2 157.1024(8) 6_655 . 3_555 N Cl Cl O2 49.88360(20) 6_655 . 3_655 N Cl Cl O2 65.76930(10) 6_655 . 3_665 N O2 Cl O2 101.5676(31) 1_555 . 2_545 N O2 Cl O2 71.5927(7) 1_555 . 2_555 N O2 Cl O2 60.04750(20) 1_555 . 2_655 N O2 Cl O2 93.6858(26) 1_555 . 3_555 N O2 Cl O2 87.0162(18) 1_555 . 3_655 N O2 Cl O2 50.5883(7) 1_555 . 3_665 N O2 Cl O2 106.1811(7) 2_545 . 2_555 N O2 Cl O2 118.4981(10) 2_545 . 2_655 N O2 Cl O2 47.17970(30) 2_545 . 3_555 N O2 Cl O2 62.99210(30) 2_545 . 3_655 N O2 Cl O2 152.1482(24) 2_545 . 3_665 N O2 Cl O2 118.3125(10) 2_555 . 2_655 N O2 Cl O2 59.75470(30) 2_555 . 3_555 N O2 Cl O2 154.0307(22) 2_555 . 3_655 N O2 Cl O2 68.8322(4) 2_555 . 3_665 N O2 Cl O2 149.3792(25) 2_655 . 3_555 N O2 Cl O2 58.27920(30) 2_655 . 3_655 N O2 Cl O2 51.53630(30) 2_655 . 3_665 N O2 Cl O2 108.7845(8) 3_555 . 3_655 N O2 Cl O2 125.0228(13) 3_555 . 3_665 N O2 Cl O2 108.9365(8) 3_655 . 3_665 N Cl O2 Cl 53.2143(8) 1_555 . 2_545 N Cl O2 Cl 82.4113(18) 1_555 . 2_555 N Cl O2 Cl 89.6241(23) 1_555 . 2_655 N Cl O2 Cl 60.47650(10) 1_555 . 3_555 N Cl O2 Cl 67.6485(4) 1_555 . 3_655 N Cl O2 Cl 99.1303(32) 1_555 . 3_665 N Cl O2 Cl 72.6825(6) 1_555 . 4_555 N Cl O2 Cl 69.1086(19) 1_555 . 4_655 N Cl O2 Cl 46.44050(20) 1_555 . 5_555 N Cl O2 Cl 99.9326(29) 1_555 . 5_665 N Cl O2 Cl 59.5815(5) 1_555 . 6_545 N Cl O2 Cl 80.5528(34) 1_555 . 6_555 N Cl O2 O2 103.4783(10) 1_555 . 2_655 N Cl O2 O2 114.7642(19) 1_555 . 3_665 N Cl O2 O2 94.06110(30) 1_555 . 4_655 N Cl O2 O2 66.8130(18) 1_555 . 5_555 N Cl O2 O2 113.1869(18) 1_555 . 5_665 N Cl O2 O2 108.8392(14) 1_555 . 6_555 N Cl O2 O2 50.1591(24) 1_555 . -1_656 N Cl O2 O2 26.1202(6) 1_555 . -2_556 N Cl O2 O2 68.057(4) 1_555 . -3_556 N Cl O2 O2 4.06100(30) 1_555 . -4_556 N Cl O2 O3 61.0749(13) 1_555 . 1_555 N Cl O2 Cl 108.7845(8) 2_545 . 2_555 N Cl O2 Cl 108.9365(8) 2_545 . 2_655 N Cl O2 Cl 53.70530(30) 2_545 . 3_555 N Cl O2 Cl 53.74860(30) 2_545 . 3_655 N Cl O2 Cl 152.2700(24) 2_545 . 3_665 N Cl O2 Cl 82.0307(4) 2_545 . 4_555 N Cl O2 Cl 75.3864(6) 2_545 . 4_655 N Cl O2 Cl 26.6164 2_545 . 5_555 N Cl O2 Cl 139.2538(13) 2_545 . 5_665 N Cl O2 Cl 26.19840(10) 2_545 . 6_545 N Cl O2 Cl 125.5402(22) 2_545 . 6_555 N Cl O2 O2 113.48090(10) 2_545 . 2_655 N Cl O2 O2 166.2935(10) 2_545 . 3_665 N Cl O2 O2 90.0587 2_545 . 4_655 N Cl O2 O2 32.1784(4) 2_545 . 5_555 N Cl O2 O2 147.8215(4) 2_545 . 5_665 N Cl O2 O2 147.7115(4) 2_545 . 6_555 N Cl O2 O2 65.4494(5) 2_545 . -1_656 N Cl O2 O2 32.0282(11) 2_545 . -2_556 N Cl O2 O2 115.5609(27) 2_545 . -3_556 N Cl O2 O2 53.1116(9) 2_545 . -4_556 N Cl O2 O3 75.3261(6) 2_545 . 1_555 N Cl O2 Cl 125.0228(13) 2_555 . 2_655 N Cl O2 Cl 56.43440(30) 2_555 . 3_555 N Cl O2 Cl 150.0454(22) 2_555 . 3_655 N Cl O2 Cl 63.8903(4) 2_555 . 3_665 N Cl O2 Cl 28.40260(10) 2_555 . 4_555 N Cl O2 Cl 140.8284(29) 2_555 . 4_655 N Cl O2 Cl 82.1681(8) 2_555 . 5_555 N Cl O2 Cl 94.8360(6) 2_555 . 5_665 N Cl O2 Cl 132.9084(12) 2_555 . 6_545 N Cl O2 Cl 28.72260(10) 2_555 . 6_555 N Cl O2 O2 130.80341(30) 2_555 . 2_655 N Cl O2 O2 73.06120(10) 2_555 . 3_665 N Cl O2 O2 152.5433(6) 2_555 . 4_655 N Cl O2 O2 83.7185 2_555 . 5_555 N Cl O2 O2 96.2814 2_555 . 5_665 N Cl O2 O2 38.9270(4) 2_555 . 6_555 N Cl O2 O2 126.246(4) 2_555 . -1_656 N Cl O2 O2 84.0395(14) 2_555 . -2_556 N Cl O2 O2 33.6002(6) 2_555 . -3_556 N Cl O2 O2 86.0209(20) 2_555 . -4_556 N Cl O2 O3 33.45840(20) 2_555 . 1_555 N Cl O2 Cl 150.0854(22) 2_655 . 3_555 N Cl O2 Cl 56.55240(30) 2_655 . 3_655 N Cl O2 Cl 63.9734(4) 2_655 . 3_665 N Cl O2 Cl 147.9157(19) 2_655 . 4_555 N Cl O2 Cl 33.55010(20) 2_655 . 4_655 N Cl O2 Cl 127.6736(18) 2_655 . 5_555 N Cl O2 Cl 33.30590(20) 2_655 . 5_665 N Cl O2 Cl 84.2495(4) 2_655 . 6_545 N Cl O2 Cl 96.3002(13) 2_655 . 6_555 N Cl O2 O2 14.6475(13) 2_655 . 2_655 N Cl O2 O2 61.49940(20) 2_655 . 3_665 N Cl O2 O2 27.5205(6) 2_655 . 4_655 N Cl O2 O2 141.1149(4) 2_655 . 5_555 N Cl O2 O2 38.8851(4) 2_655 . 5_665 N Cl O2 O2 96.2253 2_655 . 6_555 N Cl O2 O2 46.5896 2_655 . -1_656 N Cl O2 O2 110.1186(26) 2_655 . -2_556 N Cl O2 O2 93.4727(18) 2_655 . -3_556 N Cl O2 O2 86.0123(20) 2_655 . -4_556 N Cl O2 O3 140.8415(29) 2_655 . 1_555 N Cl O2 Cl 106.1811(7) 3_555 . 3_655 N Cl O2 Cl 118.3125(10) 3_555 . 3_665 N Cl O2 Cl 28.48760(10) 3_555 . 4_555 N Cl O2 Cl 122.7420(17) 3_555 . 4_655 N Cl O2 Cl 28.23090(10) 3_555 . 5_555 N Cl O2 Cl 145.1856(17) 3_555 . 5_665 N Cl O2 Cl 79.7338(4) 3_555 . 6_545 N Cl O2 Cl 80.6526(9) 3_555 . 6_555 N Cl O2 O2 163.0806(9) 3_555 . 2_655 N Cl O2 O2 129.46930(20) 3_555 . 3_665 N Cl O2 O2 143.1279(4) 3_555 . 4_655 N Cl O2 O2 28.2520(5) 3_555 . 5_555 N Cl O2 O2 151.7480(5) 3_555 . 5_665 N Cl O2 O2 94.6401 3_555 . 6_555 N Cl O2 O2 105.8562(22) 3_555 . -1_656 N Cl O2 O2 41.3318(4) 3_555 . -2_556 N Cl O2 O2 77.0009(10) 3_555 . -3_556 N Cl O2 O2 64.07310(20) 3_555 . -4_556 N Cl O2 O3 24.54100(10) 3_555 . 1_555 N Cl O2 Cl 118.4981(10) 3_655 . 3_665 N Cl O2 Cl 132.6458(11) 3_655 . 4_555 N Cl O2 Cl 24.58210(10) 3_655 . 4_655 N Cl O2 Cl 77.9502(6) 3_655 . 5_555 N Cl O2 Cl 89.6076(5) 3_655 . 5_665 N Cl O2 Cl 27.91070(10) 3_655 . 6_545 N Cl O2 Cl 136.7327(30) 3_655 . 6_555 N Cl O2 O2 59.75910(20) 3_655 . 2_655 N Cl O2 O2 118.02660(10) 3_655 . 3_665 N Cl O2 O2 36.9469(4) 3_655 . 4_655 N Cl O2 O2 85.2892 3_655 . 5_555 N Cl O2 O2 94.7108 3_655 . 5_665 N Cl O2 O2 151.8018(5) 3_655 . 6_555 N Cl O2 O2 28.4117(12) 3_655 . -1_656 N Cl O2 O2 69.6070(7) 3_655 . -2_556 N Cl O2 O2 125.5536(35) 3_655 . -3_556 N Cl O2 O2 64.02460(20) 3_655 . -4_556 N Cl O2 O3 122.7488(17) 3_655 . 1_555 N Cl O2 Cl 92.0211(6) 3_665 . 4_555 N Cl O2 Cl 93.9160(11) 3_665 . 4_655 N Cl O2 Cl 135.8869(23) 3_665 . 5_555 N Cl O2 Cl 31.27870(20) 3_665 . 5_665 N Cl O2 Cl 142.6720(16) 3_665 . 6_545 N Cl O2 Cl 37.65990(20) 3_665 . 6_555 N Cl O2 O2 66.96430(20) 3_665 . 2_655 N Cl O2 O2 16.4742(12) 3_665 . 3_665 N Cl O2 O2 90.0724 3_665 . 4_655 N Cl O2 O2 146.5645(5) 3_665 . 5_555 N Cl O2 O2 33.4355(5) 3_665 . 5_665 N Cl O2 O2 33.3037(5) 3_665 . 6_555 N Cl O2 O2 96.3893(20) 3_665 . -1_656 N Cl O2 O2 122.181(4) 3_665 . -2_556 N Cl O2 O2 43.03020(10) 3_665 . -3_556 N Cl O2 O2 99.1587(32) 3_665 . -4_556 N Cl O2 O3 93.7715(11) 3_665 . 1_555 N Cl O2 Cl 141.7912(26) 4_555 . 4_655 N Cl O2 Cl 55.85190(30) 4_555 . 5_555 N Cl O2 Cl 122.3800(9) 4_555 . 5_665 N Cl O2 Cl 107.7735(6) 4_555 . 6_545 N Cl O2 Cl 55.21930(30) 4_555 . 6_555 N Cl O2 O2 158.0959(6) 4_555 . 2_655 N Cl O2 O2 101.3083 4_555 . 3_665 N Cl O2 O2 166.7436(9) 4_555 . 4_655 N Cl O2 O2 55.31600(20) 4_555 . 5_555 N Cl O2 O2 124.68400(20) 4_555 . 5_665 N Cl O2 O2 66.15250(10) 4_555 . 6_555 N Cl O2 O2 122.8417(31) 4_555 . -1_656 N Cl O2 O2 63.3952(4) 4_555 . -2_556 N Cl O2 O2 55.36570(10) 4_555 . -3_556 N Cl O2 O2 76.7436(9) 4_555 . -4_556 N Cl O2 O3 11.6076(7) 4_555 . 1_555 N Cl O2 Cl 95.9039(15) 4_655 . 5_555 N Cl O2 Cl 65.6490(5) 4_655 . 5_665 N Cl O2 Cl 51.18800(20) 4_655 . 6_545 N Cl O2 Cl 116.8653(29) 4_655 . 6_555 N Cl O2 O2 40.8029(9) 4_655 . 2_655 N Cl O2 O2 94.55970(10) 4_655 . 3_665 N Cl O2 O2 24.9524(16) 4_655 . 4_655 N Cl O2 O2 107.56480(20) 4_655 . 5_555 N Cl O2 O2 72.43520(20) 4_655 . 5_665 N Cl O2 O2 127.2197(6) 4_655 . 6_555 N Cl O2 O2 18.9495(5) 4_655 . -1_656 N Cl O2 O2 81.7513(21) 4_655 . -2_556 N Cl O2 O2 108.305(4) 4_655 . -3_556 N Cl O2 O2 65.0476(16) 4_655 . -4_556 N Cl O2 O3 130.1836(32) 4_655 . 1_555 N Cl O2 Cl 146.3731(27) 5_555 . 5_665 N Cl O2 Cl 51.92240(20) 5_555 . 6_545 N Cl O2 Cl 101.1428(20) 5_555 . 6_555 N Cl O2 O2 136.5661(6) 5_555 . 2_655 N Cl O2 O2 151.4902(11) 5_555 . 3_665 N Cl O2 O2 114.89700(30) 5_555 . 4_655 N Cl O2 O2 20.3725(16) 5_555 . 5_555 N Cl O2 O2 159.6275(16) 5_555 . 5_665 N Cl O2 O2 121.0951(4) 5_555 . 6_555 N Cl O2 O2 81.0840(18) 5_555 . -1_656 N Cl O2 O2 20.5654(8) 5_555 . -2_556 N Cl O2 O2 93.2871(24) 5_555 . -3_556 N Cl O2 O2 48.6275 5_555 . -4_556 N Cl O2 O3 48.7097(6) 5_555 . 1_555 N Cl O2 Cl 116.8324(7) 5_665 . 6_545 N Cl O2 Cl 67.1624(6) 5_665 . 6_555 N Cl O2 O2 36.0070(4) 5_665 . 2_655 N Cl O2 O2 29.0339(5) 5_665 . 3_665 N Cl O2 O2 58.79380(20) 5_665 . 4_655 N Cl O2 O2 166.7457(11) 5_665 . 5_555 N Cl O2 O2 13.2544(11) 5_665 . 5_665 N Cl O2 O2 62.91950(10) 5_665 . 6_555 N Cl O2 O2 73.8044(9) 5_665 . -1_656 N Cl O2 O2 125.9090(35) 5_665 . -2_556 N Cl O2 O2 68.6839(7) 5_665 . -3_556 N Cl O2 O2 97.8245(27) 5_665 . -4_556 N Cl O2 O3 121.8256(17) 5_665 . 1_555 N Cl O2 Cl 140.1344(29) 6_545 . 6_555 N Cl O2 O2 87.3879 6_545 . 2_655 N Cl O2 O2 145.70270(30) 6_545 . 3_665 N Cl O2 O2 63.86030(10) 6_545 . 4_655 N Cl O2 O2 57.37850(10) 6_545 . 5_555 N Cl O2 O2 122.62150(10) 6_545 . 5_665 N Cl O2 O2 168.4207(9) 6_545 . 6_555 N Cl O2 O2 46.2828(4) 6_545 . -1_656 N Cl O2 O2 49.48010(30) 6_545 . -2_556 N Cl O2 O2 127.5806(33) 6_545 . -3_556 N Cl O2 O2 57.3936(7) 6_545 . -4_556 N Cl O2 O3 99.9710(9) 6_545 . 1_555 N Cl O2 O2 103.02520(20) 6_555 . 2_655 N Cl O2 O2 50.6808(9) 6_555 . 3_665 N Cl O2 O2 123.8207(7) 6_555 . 4_655 N Cl O2 O2 108.9046(4) 6_555 . 5_555 N Cl O2 O2 71.0954(4) 6_555 . 5_665 N Cl O2 O2 28.2864(20) 6_555 . 6_555 N Cl O2 O2 108.321(4) 6_555 . -1_656 N Cl O2 O2 94.3477(32) 6_555 . -2_556 N Cl O2 O2 12.7347(4) 6_555 . -3_556 N Cl O2 O2 82.817(4) 6_555 . -4_556 N Cl O2 O3 56.1116(9) 6_555 . 1_555 N O2 O2 O2 60.0 2_655 . 3_665 N O2 O2 O2 24.0149 2_655 . 4_655 N O2 O2 O2 144.0149 2_655 . 5_555 N O2 O2 O2 35.9851 2_655 . 5_665 N O2 O2 O2 95.9851 2_655 . 6_555 N O2 O2 O2 57.2414(13) 2_655 . -1_656 N O2 O2 O2 121.7739(13) 2_655 . -2_556 N O2 O2 O2 102.9119(5) 2_655 . -3_556 N O2 O2 O2 99.7188(7) 2_655 . -4_556 N O2 O2 O3 154.1253(15) 2_655 . 1_555 N O2 O2 O2 84.0149 3_665 . 4_655 N O2 O2 O2 155.985 3_665 . 5_555 N O2 O2 O2 24.0149 3_665 . 5_665 N O2 O2 O2 35.9851 3_665 . 6_555 N O2 O2 O2 102.1771(4) 3_665 . -1_656 N O2 O2 O2 138.5922(24) 3_665 . -2_556 N O2 O2 O2 58.2261(13) 3_665 . -3_556 N O2 O2 O2 114.3642(19) 3_665 . -4_556 N O2 O2 O3 105.54900(20) 3_665 . 1_555 N O2 O2 O2 120.0 4_655 . 5_555 N O2 O2 O2 60.0 4_655 . 5_665 N O2 O2 O2 120.0 4_655 . 6_555 N O2 O2 O2 43.9019(21) 4_655 . -1_656 N O2 O2 O2 104.6109(5) 4_655 . -2_556 N O2 O2 O2 120.2694(12) 4_655 . -3_556 N O2 O2 O2 90.0 4_655 . -4_556 N O2 O2 O3 155.1359(16) 4_655 . 1_555 N O2 O2 O2 180.0 5_555 . 5_665 N O2 O2 O2 120.0 5_555 . 6_555 N O2 O2 O2 96.38270(20) 5_555 . -1_656 N O2 O2 O2 40.8591(24) 5_555 . -2_556 N O2 O2 O2 104.6109(5) 5_555 . -3_556 N O2 O2 O2 68.9474(16) 5_555 . -4_556 N O2 O2 O3 52.7930(6) 5_555 . 1_555 N O2 O2 O2 60.0 5_665 . 6_555 N O2 O2 O2 83.61730(20) 5_665 . -1_656 N O2 O2 O2 139.1409(24) 5_665 . -2_556 N O2 O2 O2 75.3891(5) 5_665 . -3_556 N O2 O2 O2 111.0526(16) 5_665 . -4_556 N O2 O2 O3 127.2070(6) 5_665 . 1_555 N O2 O2 O2 127.5432(16) 6_555 . -1_656 N O2 O2 O2 120.2694(12) 6_555 . -2_556 N O2 O2 O2 40.8591(24) 6_555 . -3_556 N O2 O2 O2 111.0526(16) 6_555 . -4_556 N O2 O2 O3 72.38540(20) 6_555 . 1_555 N O2 O2 O2 64.5324(26) -1_656 . -2_556 N O2 O2 O2 97.367(5) -1_656 . -3_556 N O2 O2 O2 46.0981(21) -1_656 . -4_556 N O2 O2 O3 111.234(4) -1_656 . 1_555 N O2 O2 O2 83.670(4) -2_556 . -3_556 N O2 O2 O2 28.0883(8) -2_556 . -4_556 N O2 O2 O3 53.1432(10) -2_556 . 1_555 N O2 O2 O2 70.193(4) -3_556 . -4_556 N O2 O2 O3 53.1432(10) -3_556 . 1_555 N O2 O2 O3 65.1360(16) -4_556 . 1_555 N Cl O3 Cl 180.0 1_455 . 1_555 N Cl O3 Cl 120.0 1_455 . 2_545 N Cl O3 Cl 60.0 1_455 . 2_555 N Cl O3 Cl 60.0 1_455 . 3_555 N Cl O3 Cl 120.0 1_455 . 3_665 N Cl O3 Cl 0.0 1_455 . 4_555 N Cl O3 Cl 180.0 1_455 . 4_655 N Cl O3 Cl 120.0 1_455 . 5_555 N Cl O3 Cl 60.0 1_455 . 5_565 N Cl O3 Cl 60.0 1_455 . 6_445 N Cl O3 Cl 120.0 1_455 . 6_555 N Cl O3 O2 155.1360(16) 1_455 . 1_555 N Cl O3 O2 52.7930(6) 1_455 . 2_555 N Cl O3 O2 72.38540(20) 1_455 . 3_555 N Cl O3 O2 24.8640(16) 1_455 . 4_555 N Cl O3 O2 107.61460(20) 1_455 . 5_555 N Cl O3 O2 127.2070(6) 1_455 . 6_555 N Cl O3 O2 24.8640(16) 1_455 . -1_556 N Cl O3 O2 127.2070(6) 1_455 . -2_556 N Cl O3 O2 107.61450(20) 1_455 . -3_556 N Cl O3 O2 155.1360(16) 1_455 . -4_556 N Cl O3 O2 72.38540(20) 1_455 . -5_556 N Cl O3 O2 52.7930(6) 1_455 . -6_556 N Cl O3 Cl 60.0 1_555 . 2_545 N Cl O3 Cl 120.0 1_555 . 2_555 N Cl O3 Cl 120.0 1_555 . 3_555 N Cl O3 Cl 60.0 1_555 . 3_665 N Cl O3 Cl 180.0 1_555 . 4_555 N Cl O3 Cl 0.0 1_555 . 4_655 N Cl O3 Cl 60.0 1_555 . 5_555 N Cl O3 Cl 120.0 1_555 . 5_565 N Cl O3 Cl 120.0 1_555 . 6_445 N Cl O3 Cl 60.0 1_555 . 6_555 N Cl O3 O2 24.8640(16) 1_555 . 1_555 N Cl O3 O2 127.2070(6) 1_555 . 2_555 N Cl O3 O2 107.61460(20) 1_555 . 3_555 N Cl O3 O2 155.1360(16) 1_555 . 4_555 N Cl O3 O2 72.38540(20) 1_555 . 5_555 N Cl O3 O2 52.7930(6) 1_555 . 6_555 N Cl O3 O2 155.1360(16) 1_555 . -1_556 N Cl O3 O2 52.7930(6) 1_555 . -2_556 N Cl O3 O2 72.38540(20) 1_555 . -3_556 N Cl O3 O2 24.8640(16) 1_555 . -4_556 N Cl O3 O2 107.61460(20) 1_555 . -5_556 N Cl O3 O2 127.2070(6) 1_555 . -6_556 N Cl O3 Cl 180.0 2_545 . 2_555 N Cl O3 Cl 60.0 2_545 . 3_555 N Cl O3 Cl 120.0 2_545 . 3_665 N Cl O3 Cl 120.0 2_545 . 4_555 N Cl O3 Cl 60.0 2_545 . 4_655 N Cl O3 Cl 0.0 2_545 . 5_555 N Cl O3 Cl 180.0 2_545 . 5_565 N Cl O3 Cl 60.0 2_545 . 6_445 N Cl O3 Cl 120.0 2_545 . 6_555 N Cl O3 O2 72.38540(20) 2_545 . 1_555 N Cl O3 O2 155.1360(16) 2_545 . 2_555 N Cl O3 O2 52.7930(6) 2_545 . 3_555 N Cl O3 O2 127.2070(6) 2_545 . 4_555 N Cl O3 O2 24.8640(16) 2_545 . 5_555 N Cl O3 O2 107.61450(20) 2_545 . 6_555 N Cl O3 O2 107.61450(20) 2_545 . -1_556 N Cl O3 O2 24.8640(16) 2_545 . -2_556 N Cl O3 O2 127.2070(6) 2_545 . -3_556 N Cl O3 O2 52.7930(6) 2_545 . -4_556 N Cl O3 O2 155.1360(16) 2_545 . -5_556 N Cl O3 O2 72.38540(20) 2_545 . -6_556 N Cl O3 Cl 120.0 2_555 . 3_555 N Cl O3 Cl 60.0 2_555 . 3_665 N Cl O3 Cl 60.0 2_555 . 4_555 N Cl O3 Cl 120.0 2_555 . 4_655 N Cl O3 Cl 180.0 2_555 . 5_555 N Cl O3 Cl 0.0 2_555 . 5_565 N Cl O3 Cl 120.0 2_555 . 6_445 N Cl O3 Cl 60.0 2_555 . 6_555 N Cl O3 O2 107.61460(20) 2_555 . 1_555 N Cl O3 O2 24.8640(16) 2_555 . 2_555 N Cl O3 O2 127.2070(6) 2_555 . 3_555 N Cl O3 O2 52.7930(6) 2_555 . 4_555 N Cl O3 O2 155.1360(16) 2_555 . 5_555 N Cl O3 O2 72.38540(20) 2_555 . 6_555 N Cl O3 O2 72.38540(20) 2_555 . -1_556 N Cl O3 O2 155.1360(16) 2_555 . -2_556 N Cl O3 O2 52.7930(6) 2_555 . -3_556 N Cl O3 O2 127.2070(6) 2_555 . -4_556 N Cl O3 O2 24.8640(16) 2_555 . -5_556 N Cl O3 O2 107.61450(20) 2_555 . -6_556 N Cl O3 Cl 180.0 3_555 . 3_665 N Cl O3 Cl 60.0 3_555 . 4_555 N Cl O3 Cl 120.0 3_555 . 4_655 N Cl O3 Cl 60.0 3_555 . 5_555 N Cl O3 Cl 120.0 3_555 . 5_565 N Cl O3 Cl 0.0 3_555 . 6_445 N Cl O3 Cl 180.0 3_555 . 6_555 N Cl O3 O2 127.2070(6) 3_555 . 1_555 N Cl O3 O2 107.61460(20) 3_555 . 2_555 N Cl O3 O2 24.8640(16) 3_555 . 3_555 N Cl O3 O2 72.38540(20) 3_555 . 4_555 N Cl O3 O2 52.7930(6) 3_555 . 5_555 N Cl O3 O2 155.1360(16) 3_555 . 6_555 N Cl O3 O2 52.7930(6) 3_555 . -1_556 N Cl O3 O2 72.38540(20) 3_555 . -2_556 N Cl O3 O2 155.1360(16) 3_555 . -3_556 N Cl O3 O2 107.61460(20) 3_555 . -4_556 N Cl O3 O2 127.2070(6) 3_555 . -5_556 N Cl O3 O2 24.8640(16) 3_555 . -6_556 N Cl O3 Cl 120.0 3_665 . 4_555 N Cl O3 Cl 60.0 3_665 . 4_655 N Cl O3 Cl 120.0 3_665 . 5_555 N Cl O3 Cl 60.0 3_665 . 5_565 N Cl O3 Cl 180.0 3_665 . 6_445 N Cl O3 Cl 0.0 3_665 . 6_555 N Cl O3 O2 52.7930(6) 3_665 . 1_555 N Cl O3 O2 72.38540(20) 3_665 . 2_555 N Cl O3 O2 155.1360(16) 3_665 . 3_555 N Cl O3 O2 107.61450(20) 3_665 . 4_555 N Cl O3 O2 127.2070(6) 3_665 . 5_555 N Cl O3 O2 24.8640(16) 3_665 . 6_555 N Cl O3 O2 127.2070(6) 3_665 . -1_556 N Cl O3 O2 107.61450(20) 3_665 . -2_556 N Cl O3 O2 24.8640(16) 3_665 . -3_556 N Cl O3 O2 72.38540(20) 3_665 . -4_556 N Cl O3 O2 52.7930(6) 3_665 . -5_556 N Cl O3 O2 155.1360(16) 3_665 . -6_556 N Cl O3 Cl 180.0 4_555 . 4_655 N Cl O3 Cl 120.0 4_555 . 5_555 N Cl O3 Cl 60.0 4_555 . 5_565 N Cl O3 Cl 60.0 4_555 . 6_445 N Cl O3 Cl 120.0 4_555 . 6_555 N Cl O3 O2 155.1360(16) 4_555 . 1_555 N Cl O3 O2 52.7930(6) 4_555 . 2_555 N Cl O3 O2 72.38540(20) 4_555 . 3_555 N Cl O3 O2 24.8640(16) 4_555 . 4_555 N Cl O3 O2 107.61460(20) 4_555 . 5_555 N Cl O3 O2 127.2070(6) 4_555 . 6_555 N Cl O3 O2 24.8640(16) 4_555 . -1_556 N Cl O3 O2 127.2070(6) 4_555 . -2_556 N Cl O3 O2 107.61460(20) 4_555 . -3_556 N Cl O3 O2 155.1360(16) 4_555 . -4_556 N Cl O3 O2 72.38540(20) 4_555 . -5_556 N Cl O3 O2 52.7930(6) 4_555 . -6_556 N Cl O3 Cl 60.0 4_655 . 5_555 N Cl O3 Cl 120.0 4_655 . 5_565 N Cl O3 Cl 120.0 4_655 . 6_445 N Cl O3 Cl 60.0 4_655 . 6_555 N Cl O3 O2 24.8640(16) 4_655 . 1_555 N Cl O3 O2 127.2070(6) 4_655 . 2_555 N Cl O3 O2 107.61450(20) 4_655 . 3_555 N Cl O3 O2 155.1360(16) 4_655 . 4_555 N Cl O3 O2 72.38540(20) 4_655 . 5_555 N Cl O3 O2 52.7930(6) 4_655 . 6_555 N Cl O3 O2 155.1360(16) 4_655 . -1_556 N Cl O3 O2 52.7930(6) 4_655 . -2_556 N Cl O3 O2 72.38540(20) 4_655 . -3_556 N Cl O3 O2 24.8640(16) 4_655 . -4_556 N Cl O3 O2 107.61460(20) 4_655 . -5_556 N Cl O3 O2 127.2070(6) 4_655 . -6_556 N Cl O3 Cl 180.0 5_555 . 5_565 N Cl O3 Cl 60.0 5_555 . 6_445 N Cl O3 Cl 120.0 5_555 . 6_555 N Cl O3 O2 72.38540(20) 5_555 . 1_555 N Cl O3 O2 155.1360(16) 5_555 . 2_555 N Cl O3 O2 52.7930(6) 5_555 . 3_555 N Cl O3 O2 127.2070(6) 5_555 . 4_555 N Cl O3 O2 24.8640(16) 5_555 . 5_555 N Cl O3 O2 107.61450(20) 5_555 . 6_555 N Cl O3 O2 107.61460(20) 5_555 . -1_556 N Cl O3 O2 24.8640(16) 5_555 . -2_556 N Cl O3 O2 127.2070(6) 5_555 . -3_556 N Cl O3 O2 52.7930(6) 5_555 . -4_556 N Cl O3 O2 155.1360(16) 5_555 . -5_556 N Cl O3 O2 72.38540(20) 5_555 . -6_556 N Cl O3 Cl 120.0 5_565 . 6_445 N Cl O3 Cl 60.0 5_565 . 6_555 N Cl O3 O2 107.61450(20) 5_565 . 1_555 N Cl O3 O2 24.8640(16) 5_565 . 2_555 N Cl O3 O2 127.2070(6) 5_565 . 3_555 N Cl O3 O2 52.7930(6) 5_565 . 4_555 N Cl O3 O2 155.1360(16) 5_565 . 5_555 N Cl O3 O2 72.38540(20) 5_565 . 6_555 N Cl O3 O2 72.38540(20) 5_565 . -1_556 N Cl O3 O2 155.1360(16) 5_565 . -2_556 N Cl O3 O2 52.7930(6) 5_565 . -3_556 N Cl O3 O2 127.2070(6) 5_565 . -4_556 N Cl O3 O2 24.8640(16) 5_565 . -5_556 N Cl O3 O2 107.61450(20) 5_565 . -6_556 N Cl O3 Cl 180.0 6_445 . 6_555 N Cl O3 O2 127.2070(6) 6_445 . 1_555 N Cl O3 O2 107.61450(20) 6_445 . 2_555 N Cl O3 O2 24.8640(16) 6_445 . 3_555 N Cl O3 O2 72.38540(20) 6_445 . 4_555 N Cl O3 O2 52.7930(6) 6_445 . 5_555 N Cl O3 O2 155.1360(16) 6_445 . 6_555 N Cl O3 O2 52.7930(6) 6_445 . -1_556 N Cl O3 O2 72.38540(20) 6_445 . -2_556 N Cl O3 O2 155.1360(16) 6_445 . -3_556 N Cl O3 O2 107.61450(20) 6_445 . -4_556 N Cl O3 O2 127.2070(6) 6_445 . -5_556 N Cl O3 O2 24.8640(16) 6_445 . -6_556 N Cl O3 O2 52.7930(6) 6_555 . 1_555 N Cl O3 O2 72.38540(20) 6_555 . 2_555 N Cl O3 O2 155.1360(16) 6_555 . 3_555 N Cl O3 O2 107.61460(20) 6_555 . 4_555 N Cl O3 O2 127.2070(6) 6_555 . 5_555 N Cl O3 O2 24.8640(16) 6_555 . 6_555 N Cl O3 O2 127.2070(6) 6_555 . -1_556 N Cl O3 O2 107.61460(20) 6_555 . -2_556 N Cl O3 O2 24.8640(16) 6_555 . -3_556 N Cl O3 O2 72.38540(20) 6_555 . -4_556 N Cl O3 O2 52.7930(6) 6_555 . -5_556 N Cl O3 O2 155.1360(16) 6_555 . -6_556 N O2 O3 O2 106.2864(20) 1_555 . 2_555 N O2 O3 O2 106.2864(20) 1_555 . 3_555 N O2 O3 O2 130.2719(32) 1_555 . 4_555 N O2 O3 O2 74.4139(11) 1_555 . 5_555 N O2 O3 O2 35.2291(5) 1_555 . 6_555 N O2 O3 O2 179.9557 1_555 . -1_556 N O2 O3 O2 73.7136(20) 1_555 . -2_556 N O2 O3 O2 73.7136(20) 1_555 . -3_556 N O2 O3 O2 49.7281(32) 1_555 . -4_556 N O2 O3 O2 105.5861(11) 1_555 . -5_556 N O2 O3 O2 144.7709(5) 1_555 . -6_556 N O2 O3 O2 106.2864(20) 2_555 . 3_555 N O2 O3 O2 35.2291(5) 2_555 . 4_555 N O2 O3 O2 130.2719(32) 2_555 . 5_555 N O2 O3 O2 74.4139(11) 2_555 . 6_555 N O2 O3 O2 73.7136(20) 2_555 . -1_556 N O2 O3 O2 180.0 2_555 . -2_556 N O2 O3 O2 73.7136(20) 2_555 . -3_556 N O2 O3 O2 144.7709(5) 2_555 . -4_556 N O2 O3 O2 49.7281(32) 2_555 . -5_556 N O2 O3 O2 105.5860(11) 2_555 . -6_556 N O2 O3 O2 74.4139(11) 3_555 . 4_555 N O2 O3 O2 35.2291(5) 3_555 . 5_555 N O2 O3 O2 130.2719(32) 3_555 . 6_555 N O2 O3 O2 73.7136(20) 3_555 . -1_556 N O2 O3 O2 73.7136(20) 3_555 . -2_556 N O2 O3 O2 180.0 3_555 . -3_556 N O2 O3 O2 105.5861(11) 3_555 . -4_556 N O2 O3 O2 144.7709(5) 3_555 . -5_556 N O2 O3 O2 49.7281(32) 3_555 . -6_556 N O2 O3 O2 106.2864(20) 4_555 . 5_555 N O2 O3 O2 106.2864(20) 4_555 . 6_555 N O2 O3 O2 49.7281(32) 4_555 . -1_556 N O2 O3 O2 144.7709(5) 4_555 . -2_556 N O2 O3 O2 105.5861(11) 4_555 . -3_556 N O2 O3 O2 180.0 4_555 . -4_556 N O2 O3 O2 73.7136(20) 4_555 . -5_556 N O2 O3 O2 73.7135(20) 4_555 . -6_556 N O2 O3 O2 106.2864(20) 5_555 . 6_555 N O2 O3 O2 105.5861(11) 5_555 . -1_556 N O2 O3 O2 49.7281(32) 5_555 . -2_556 N O2 O3 O2 144.7709(5) 5_555 . -3_556 N O2 O3 O2 73.7136(20) 5_555 . -4_556 N O2 O3 O2 180.0 5_555 . -5_556 N O2 O3 O2 73.7136(20) 5_555 . -6_556 N O2 O3 O2 144.7709(5) 6_555 . -1_556 N O2 O3 O2 105.5860(11) 6_555 . -2_556 N O2 O3 O2 49.7281(32) 6_555 . -3_556 N O2 O3 O2 73.7135(20) 6_555 . -4_556 N O2 O3 O2 73.7136(20) 6_555 . -5_556 N O2 O3 O2 179.9557 6_555 . -6_556 N O2 O3 O2 106.2864(20) -1_556 . -2_556 N O2 O3 O2 106.2864(20) -1_556 . -3_556 N O2 O3 O2 130.2719(32) -1_556 . -4_556 N O2 O3 O2 74.4139(11) -1_556 . -5_556 N O2 O3 O2 35.2291(5) -1_556 . -6_556 N O2 O3 O2 106.2864(20) -2_556 . -3_556 N O2 O3 O2 35.2291(5) -2_556 . -4_556 N O2 O3 O2 130.2719(32) -2_556 . -5_556 N O2 O3 O2 74.4139(11) -2_556 . -6_556 N O2 O3 O2 74.4139(11) -3_556 . -4_556 N O2 O3 O2 35.2291(5) -3_556 . -5_556 N O2 O3 O2 130.2719(32) -3_556 . -6_556 N O2 O3 O2 106.2864(20) -4_556 . -5_556 N O2 O3 O2 106.2864(20) -4_556 . -6_556 N O2 O3 O2 106.2864(20) -5_556 . -6_556 N #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--# _database_code_depnum_ccdc_archive 'CCDC 935892' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_CUCRCO3_phase_1 #TrackingRef '19786_web_deposit_cif_file_0_K.Jayanthi_1366795853.CuCrCO3.cif' _pd_block_id 2013-04-24T13:38|CUCRCO3_phase1|CuCrCO3|| #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic ; ? ; _chemical_name_common '[Cu-Cr-CO3]LDH' _chemical_formula_moiety ? _chemical_formula_structural 'Cu0.60Cr0.30(OH)2(CO3)0.15 2.4H2O' _chemical_formula_analytical ? _chemical_melting_point ? _chemical_compound_source 'Layered Double Hydroxides' # 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 _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 cucrco3ref _cell_length_a 3.10490(21) _cell_length_b 3.1049 _cell_length_c 22.5874(15) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_volume 188.578(22) _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'R -3 m' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,x-y,+z 3 y-x,-x,+z 4 y-x,+y,+z 5 -y,-x,+z 6 +x,x-y,+z -1 -x,-y,-z -2 +y,y-x,-z -3 x-y,+x,-z -4 x-y,-y,-z -5 +y,+x,-z -6 -x,y-x,-z 101 +x+1/3,+y+2/3,+z+2/3 102 -y+1/3,x-y+2/3,+z+2/3 103 y-x+1/3,-x+2/3,+z+2/3 104 y-x+1/3,+y+2/3,+z+2/3 105 -y+1/3,-x+2/3,+z+2/3 106 +x+1/3,x-y+2/3,+z+2/3 -101 -x+2/3,-y+1/3,-z+1/3 -102 +y+2/3,y-x+1/3,-z+1/3 -103 x-y+2/3,+x+1/3,-z+1/3 -104 x-y+2/3,-y+1/3,-z+1/3 -105 +y+2/3,+x+1/3,-z+1/3 -106 -x+2/3,y-x+1/3,-z+1/3 201 +x+2/3,+y+1/3,+z+1/3 202 -y+2/3,x-y+1/3,+z+1/3 203 y-x+2/3,-x+1/3,+z+1/3 204 y-x+2/3,+y+1/3,+z+1/3 205 -y+2/3,-x+1/3,+z+1/3 206 +x+2/3,x-y+1/3,+z+1/3 -201 -x+1/3,-y+2/3,-z+2/3 -202 +y+1/3,y-x+2/3,-z+2/3 -203 x-y+1/3,+x+2/3,-z+2/3 -204 x-y+1/3,-y+2/3,-z+2/3 -205 +y+1/3,+x+2/3,-z+2/3 -206 -x+1/3,y-x+2/3,-z+2/3 # 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 Cu Cu 0.0 0.0 0.0 0.6667 Uiso 0.025 3 Cr Cr 0.0 0.0 0.0 0.33301 Uiso 0.025 3 O- O1 0.0 0.0 0.37885 1.0 Uiso 0.025 6 O- O2 0.11351 0.88649 0.50002 0.171 Uiso 0.025 18 C C1 0.3333 0.6667 0.5 0.08391 Uiso 0.025 6 loop_ _atom_type_symbol _atom_type_number_in_cell Cu 2.0 Cr 0.999 O- 9.078 C 0.503 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'C0.08 Cr0.17 Cu0.33 O1.51' _chemical_formula_weight 55.06 _cell_formula_units_Z 6 # 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 Cu O1 2.06652(11) . 101_444 N Cu O1 2.06652(11) . 101_544 N Cu O1 2.06652(11) . 101_554 N Cu O1 2.06652(11) . -201_334 N Cu O1 2.06652(11) . -201_344 N Cu O1 2.06652(11) . -201_444 N Cr Cr 3.10490(21) . 1_445 N Cr Cr 3.10490(21) . 1_455 N Cr Cr 3.10490(21) . 1_545 N Cr Cr 3.10490(21) . 1_565 N Cr Cr 3.10490(21) . 1_655 N Cr Cr 3.10490(21) . 1_665 N Cr O1 2.06652(11) . 101_444 N Cr O1 2.06652(11) . 101_544 N Cr O1 2.06652(11) . 101_554 N Cr O1 2.06652(11) . -201_334 N Cr O1 2.06652(11) . -201_344 N Cr O1 2.06652(11) . -201_444 N O1 Cu 2.06652(11) . 201_445 N O1 Cu 2.06652(11) . 201_455 N O1 Cu 2.06652(11) . 201_555 N O1 Cr 2.06652(11) . 201_445 N O1 Cr 2.06652(11) . 201_455 N O1 Cr 2.06652(11) . 201_555 N O2 O2 2.04755(14) . 2_665 N O2 O2 1.05734(7) . 2_675 N O2 O2 1.05734(7) . 3_465 N O2 O2 2.04755(14) . 3_565 N O2 O2 2.13662(14) . -1_566 N O2 O2 1.22091(8) . -1_576 N O2 O2 2.13662(14) . -1_676 N O2 O2 0.61046(4) . -2_456 N O2 O2 0.61046(4) . -3_666 N O2 C1 2.16355(14) . 1_455 N O2 C1 1.18198(8) . 1_555 N O2 C1 2.16356(14) . 1_565 N O2 C1 1.57858(10) . -1_566 N O2 C1 1.57858(10) . -1_676 N C1 O2 2.16356(14) . 1_545 N C1 O2 1.18198(8) . 1_555 N C1 O2 2.16355(14) . 1_655 N C1 O2 1.18225(8) . 2_665 N C1 O2 2.16326(14) . 2_675 N C1 O2 2.16348(14) . 2_775 N C1 O2 2.16348(14) . 3_455 N C1 O2 2.16326(14) . 3_465 N C1 O2 1.18225(8) . 3_565 N C1 O2 1.57858(10) . -1_566 N C1 O2 1.57858(10) . -1_676 N C1 O2 1.57838(10) . -2_456 N C1 O2 1.57868(10) . -2_556 N C1 O2 1.57868(10) . -3_656 N C1 O2 1.57837(10) . -3_666 N C1 C1 1.79243(12) . -1_566 N C1 C1 1.79297(12) . -1_666 N C1 C1 1.79243(12) . -1_676 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 O1 Cu O1 97.3954(30) 101_444 . 101_544 N O1 Cu O1 97.3954(30) 101_444 . 101_554 N O1 Cu O1 82.6046(30) 101_444 . -201_334 N O1 Cu O1 82.6046(30) 101_444 . -201_344 N O1 Cu O1 180.0 101_444 . -201_444 N O1 Cu O1 97.3954(30) 101_544 . 101_554 N O1 Cu O1 82.6046(30) 101_544 . -201_334 N O1 Cu O1 180.0 101_544 . -201_344 N O1 Cu O1 82.6046(30) 101_544 . -201_444 N O1 Cu O1 180.0 101_554 . -201_334 N O1 Cu O1 82.6046(30) 101_554 . -201_344 N O1 Cu O1 82.6046(30) 101_554 . -201_444 N O1 Cu O1 97.3954(30) -201_334 . -201_344 N O1 Cu O1 97.3954(30) -201_334 . -201_444 N O1 Cu O1 97.3954(30) -201_344 . -201_444 N O1 Cr O1 97.3954(30) 101_444 . 101_544 N O1 Cr O1 97.3954(30) 101_444 . 101_554 N O1 Cr O1 82.6046(30) 101_444 . -201_334 N O1 Cr O1 82.6046(30) 101_444 . -201_344 N O1 Cr O1 180.0 101_444 . -201_444 N O1 Cr O1 97.3954(30) 101_544 . 101_554 N O1 Cr O1 82.6046(30) 101_544 . -201_334 N O1 Cr O1 180.0 101_544 . -201_344 N O1 Cr O1 82.6046(30) 101_544 . -201_444 N O1 Cr O1 180.0 101_554 . -201_334 N O1 Cr O1 82.6046(30) 101_554 . -201_344 N O1 Cr O1 82.6046(30) 101_554 . -201_444 N O1 Cr O1 97.3954(30) -201_334 . -201_344 N O1 Cr O1 97.3954(30) -201_334 . -201_444 N O1 Cr O1 97.3954(30) -201_344 . -201_444 N Cu O1 Cu 97.3954(30) 201_445 . 201_455 N Cu O1 Cu 97.3954(30) 201_445 . 201_555 N Cu O1 Cr 0.0 201_445 . 201_445 N Cu O1 Cr 97.3954(30) 201_445 . 201_455 N Cu O1 Cr 97.3954(30) 201_445 . 201_555 N Cu O1 Cu 97.3954(30) 201_455 . 201_555 N Cu O1 Cr 97.3954(30) 201_455 . 201_445 N Cu O1 Cr 0.0 201_455 . 201_455 N Cu O1 Cr 97.3954(30) 201_455 . 201_555 N Cu O1 Cr 97.3954(30) 201_555 . 201_445 N Cu O1 Cr 97.3954(30) 201_555 . 201_455 N Cu O1 Cr 0.0 201_555 . 201_555 N Cr O1 Cr 97.3954(30) 201_445 . 201_455 N Cr O1 Cr 97.3954(30) 201_445 . 201_555 N Cr O1 Cr 97.3954(30) 201_455 . 201_555 N O2 O2 O2 60.0 2_675 . 3_465 N O2 O2 O2 30.0 2_675 . -1_576 N O2 O2 O2 90.0 2_675 . -2_456 N O2 O2 O2 30.0001 2_675 . -3_666 N O2 O2 C1 149.9997 2_675 . 1_555 N O2 O2 C1 130.4394 2_675 . -1_566 N O2 O2 C1 70.4391 2_675 . -1_676 N O2 O2 O2 30.0 3_465 . -1_576 N O2 O2 O2 30.0001 3_465 . -2_456 N O2 O2 O2 90.0 3_465 . -3_666 N O2 O2 C1 150.0002 3_465 . 1_555 N O2 O2 C1 70.4395 3_465 . -1_566 N O2 O2 C1 130.4391 3_465 . -1_676 N O2 O2 O2 59.9999 -1_576 . -2_456 N O2 O2 O2 60.0 -1_576 . -3_666 N O2 O2 C1 179.9138 -1_576 . 1_555 N O2 O2 C1 100.4394 -1_576 . -1_566 N O2 O2 C1 100.4391 -1_576 . -1_676 N O2 O2 O2 119.9997 -2_456 . -3_666 N O2 O2 C1 120.0001 -2_456 . 1_555 N O2 O2 C1 40.4395 -2_456 . -1_566 N O2 O2 C1 160.4388 -2_456 . -1_676 N O2 O2 C1 119.9997 -3_666 . 1_555 N O2 O2 C1 160.4391 -3_666 . -1_566 N O2 O2 C1 40.4392 -3_666 . -1_676 N C1 O2 C1 79.5607 1_555 . -1_566 N C1 O2 C1 79.5606 1_555 . -1_676 N C1 O2 C1 159.1213 -1_566 . -1_676 N O2 C1 O2 120.0075 1_555 . 2_665 N O2 C1 O2 120.0075 1_555 . 3_565 N O2 C1 O2 100.4392 1_555 . -1_566 N O2 C1 O2 100.4394 1_555 . -1_676 N O2 C1 O2 19.5693 1_555 . -2_456 N O2 C1 O2 139.5714 1_555 . -2_556 N O2 C1 O2 139.5712 1_555 . -3_656 N O2 C1 O2 19.5694 1_555 . -3_666 N O2 C1 C1 60.0099 1_555 . -1_566 N O2 C1 C1 180.0 1_555 . -1_666 N O2 C1 C1 60.01 1_555 . -1_676 N O2 C1 O2 119.9849 2_665 . 3_565 N O2 C1 O2 19.5683 2_665 . -1_566 N O2 C1 O2 139.5531 2_665 . -1_676 N O2 C1 O2 100.4383 2_665 . -2_456 N O2 C1 O2 100.4211 2_665 . -2_556 N O2 C1 O2 19.5638 2_665 . -3_656 N O2 C1 O2 139.5769 2_665 . -3_666 N O2 C1 C1 59.9977 2_665 . -1_566 N O2 C1 C1 59.9924 2_665 . -1_666 N O2 C1 C1 179.972 2_665 . -1_676 N O2 C1 O2 139.5532 3_565 . -1_566 N O2 C1 O2 19.5682 3_565 . -1_676 N O2 C1 O2 139.5767 3_565 . -2_456 N O2 C1 O2 19.5639 3_565 . -2_556 N O2 C1 O2 100.4212 3_565 . -3_656 N O2 C1 O2 100.4382 3_565 . -3_666 N O2 C1 C1 179.972 3_565 . -1_566 N O2 C1 C1 59.9926 3_565 . -1_666 N O2 C1 C1 59.9975 3_565 . -1_676 N O2 C1 O2 159.1213 -1_566 . -1_676 N O2 C1 O2 80.87 -1_566 . -2_456 N O2 C1 O2 119.9894 -1_566 . -2_556 N O2 C1 O2 39.132 -1_566 . -3_656 N O2 C1 O2 120.0085 -1_566 . -3_666 N O2 C1 C1 40.4294 -1_566 . -1_566 N O2 C1 C1 79.5607 -1_566 . -1_666 N O2 C1 C1 160.4492 -1_566 . -1_676 N O2 C1 O2 120.0086 -1_676 . -2_456 N O2 C1 O2 39.132 -1_676 . -2_556 N O2 C1 O2 119.9893 -1_676 . -3_656 N O2 C1 O2 80.87 -1_676 . -3_666 N O2 C1 C1 160.4492 -1_676 . -1_566 N O2 C1 C1 79.5607 -1_676 . -1_666 N O2 C1 C1 40.4294 -1_676 . -1_676 N O2 C1 O2 159.1405 -2_456 . -2_556 N O2 C1 O2 120.002 -2_456 . -3_656 N O2 C1 O2 39.1386 -2_456 . -3_666 N O2 C1 C1 40.4406 -2_456 . -1_566 N O2 C1 C1 160.4307 -2_456 . -1_666 N O2 C1 C1 79.5792 -2_456 . -1_676 N O2 C1 O2 80.8573 -2_556 . -3_656 N O2 C1 O2 120.002 -2_556 . -3_666 N O2 C1 C1 160.4187 -2_556 . -1_566 N O2 C1 C1 40.4287 -2_556 . -1_666 N O2 C1 C1 79.5614 -2_556 . -1_676 N O2 C1 O2 159.1405 -3_656 . -3_666 N O2 C1 C1 79.5614 -3_656 . -1_566 N O2 C1 C1 40.4287 -3_656 . -1_666 N O2 C1 C1 160.4187 -3_656 . -1_676 N O2 C1 C1 79.5792 -3_666 . -1_566 N O2 C1 C1 160.4307 -3_666 . -1_666 N O2 C1 C1 40.4407 -3_666 . -1_676 N C1 C1 C1 119.9901 -1_566 . -1_666 N C1 C1 C1 120.0199 -1_566 . -1_676 N C1 C1 C1 119.9901 -1_666 . -1_676 N #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--# _database_code_depnum_ccdc_archive 'CCDC 935894' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_CUCRBR_phase_1 #TrackingRef '19791_web_deposit_cif_file_0_K.Jayanthi_1366801228.CuCrBr.cif' _pd_block_id 2013-04-24T16:21|CUCRBR_phase1|CuCrBr|| #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic ; ? ; _chemical_name_common '[Cu-Cr-Br]LDH' _chemical_formula_moiety ? _chemical_formula_structural 'Cu064Cr0.33(OH)2 Br0.33 0.78H2O' _chemical_formula_analytical ? _chemical_melting_point ? _chemical_compound_source 'Layered Double Hydroxides' # for minerals and # natural products _symmetry_space_group_name_Hall 'Rhombohedral R-3m' _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature ? _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 cucrbr _cell_length_a 3.11458(32) _cell_length_b 3.11458 _cell_length_c 23.6225(22) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_volume 198.45(4) _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'R -3 m' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,x-y,+z 3 y-x,-x,+z 4 y-x,+y,+z 5 -y,-x,+z 6 +x,x-y,+z -1 -x,-y,-z -2 +y,y-x,-z -3 x-y,+x,-z -4 x-y,-y,-z -5 +y,+x,-z -6 -x,y-x,-z 101 +x+1/3,+y+2/3,+z+2/3 102 -y+1/3,x-y+2/3,+z+2/3 103 y-x+1/3,-x+2/3,+z+2/3 104 y-x+1/3,+y+2/3,+z+2/3 105 -y+1/3,-x+2/3,+z+2/3 106 +x+1/3,x-y+2/3,+z+2/3 -101 -x+2/3,-y+1/3,-z+1/3 -102 +y+2/3,y-x+1/3,-z+1/3 -103 x-y+2/3,+x+1/3,-z+1/3 -104 x-y+2/3,-y+1/3,-z+1/3 -105 +y+2/3,+x+1/3,-z+1/3 -106 -x+2/3,y-x+1/3,-z+1/3 201 +x+2/3,+y+1/3,+z+1/3 202 -y+2/3,x-y+1/3,+z+1/3 203 y-x+2/3,-x+1/3,+z+1/3 204 y-x+2/3,+y+1/3,+z+1/3 205 -y+2/3,-x+1/3,+z+1/3 206 +x+2/3,x-y+1/3,+z+1/3 -201 -x+1/3,-y+2/3,-z+2/3 -202 +y+1/3,y-x+2/3,-z+2/3 -203 x-y+1/3,+x+2/3,-z+2/3 -204 x-y+1/3,-y+2/3,-z+2/3 -205 +y+1/3,+x+2/3,-z+2/3 -206 -x+1/3,y-x+2/3,-z+2/3 # 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 Cu Cu 0.0 0.0 0.0 0.6667 Uiso 0.025 3 Cr Cr 0.0 0.0 0.0 0.3333 Uiso 0.025 3 O- O1 0.0 0.0 0.37619 1.0 Uiso 0.025 6 O- O2 0.1524 -0.1524 0.5 0.0771 Uiso 0.025 18 Br Br1 0.1524 -0.1524 0.5 0.0276 Uiso 0.025 18 Br Br2 0.0 0.0 0.16291 0.08409 Uiso 0.025 6 loop_ _atom_type_symbol _atom_type_number_in_cell Cu 2.0 Cr 1.0 O- 7.388 Br 1.001 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'Br0.17 Cr0.17 Cu0.33 O1.23' _chemical_formula_weight 62.88 _cell_formula_units_Z 6 # 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 Cu O1 2.06360(17) . 101_444 N Cu O1 2.06360(17) . 101_544 N Cu O1 2.06360(17) . 101_554 N Cu O1 2.06360(17) . -201_334 N Cu O1 2.06360(17) . -201_344 N Cu O1 2.06360(17) . -201_444 N Cr Cr 3.11458(32) . 1_445 N Cr Cr 3.11458(32) . 1_455 N Cr Cr 3.11458(32) . 1_545 N Cr Cr 3.11458(32) . 1_565 N Cr Cr 3.11458(32) . 1_655 N Cr Cr 3.11458(32) . 1_665 N Cr O1 2.06360(17) . 101_444 N Cr O1 2.06360(17) . 101_544 N Cr O1 2.06360(17) . 101_554 N Cr O1 2.06360(17) . -201_334 N Cr O1 2.06360(17) . -201_344 N Cr O1 2.06360(17) . -201_444 N O1 Cu 2.06360(17) . 201_445 N O1 Cu 2.06360(17) . 201_455 N O1 Cu 2.06360(17) . 201_555 N O1 Cr 2.06360(17) . 201_445 N O1 Cr 2.06360(17) . 201_455 N O1 Cr 2.06360(17) . 201_555 N O2 O2 1.69059(17) . 2_545 N O2 O2 1.42399(14) . 2_555 N O2 O2 1.42399(14) . 3_555 N O2 O2 1.69059(17) . 3_655 N O2 O2 1.87990(19) . -1_546 N O2 O2 1.64428(17) . -1_556 N O2 O2 1.87990(19) . -1_656 N O2 O2 0.82214(8) . -2_556 N O2 O2 0.82214(8) . -3_556 N O2 Br1 2.70060(27) . 2_445 N O2 Br1 1.69059(17) . 2_545 N O2 Br1 1.42399(14) . 2_555 N O2 Br1 2.70060(27) . 2_655 N O2 Br1 2.70060(27) . 3_545 N O2 Br1 1.42399(14) . 3_555 N O2 Br1 1.69059(17) . 3_655 N O2 Br1 2.70060(27) . 3_665 N O2 Br1 1.87990(19) . -1_546 N O2 Br1 1.64428(17) . -1_556 N O2 Br1 1.87990(19) . -1_656 N O2 Br1 0.82214(8) . -2_556 N O2 Br1 2.43750(25) . -2_656 N O2 Br1 2.43750(25) . -2_666 N O2 Br1 2.43750(25) . -3_446 N O2 Br1 2.43750(25) . -3_546 N O2 Br1 0.82214(8) . -3_556 N O2 Br2 2.32287(24) . -101_334 N O2 Br2 0.98009(10) . -101_434 N O2 Br2 2.32287(24) . -101_444 N O2 Br2 1.56172(16) . 201_445 N O2 Br2 2.62185(27) . 201_455 N O2 Br2 2.77569(28) . 201_545 N O2 Br2 1.56172(16) . 201_555 N Br1 O2 2.70060(27) . 2_445 N Br1 O2 1.69059(17) . 2_545 N Br1 O2 1.42399(14) . 2_555 N Br1 O2 2.70060(27) . 2_655 N Br1 O2 2.70060(27) . 3_545 N Br1 O2 1.42399(14) . 3_555 N Br1 O2 1.69059(17) . 3_655 N Br1 O2 2.70060(27) . 3_665 N Br1 O2 1.87990(19) . -1_546 N Br1 O2 1.64428(17) . -1_556 N Br1 O2 1.87990(19) . -1_656 N Br1 O2 0.82214(8) . -2_556 N Br1 O2 2.43750(25) . -2_656 N Br1 O2 2.43750(25) . -2_666 N Br1 O2 2.43750(25) . -3_446 N Br1 O2 2.43750(25) . -3_546 N Br1 O2 0.82214(8) . -3_556 N Br1 Br1 3.11458(32) . 1_445 N Br1 Br1 3.11458(32) . 1_455 N Br1 Br1 3.11458(32) . 1_545 N Br1 Br1 3.11458(32) . 1_565 N Br1 Br1 3.11458(32) . 1_655 N Br1 Br1 3.11458(32) . 1_665 N Br1 Br1 2.70060(27) . 2_445 N Br1 Br1 1.69059(17) . 2_545 N Br1 Br1 1.42399(14) . 2_555 N Br1 Br1 2.70060(27) . 2_655 N Br1 Br1 2.70060(27) . 3_545 N Br1 Br1 1.42399(14) . 3_555 N Br1 Br1 1.69059(17) . 3_655 N Br1 Br1 2.70060(27) . 3_665 N Br1 Br1 3.5220(4) . -1_446 N Br1 Br1 1.87990(19) . -1_546 N Br1 Br1 1.64428(17) . -1_556 N Br1 Br1 1.87990(19) . -1_656 N Br1 Br1 3.5220(4) . -1_666 N Br1 Br1 3.22126(33) . -2_546 N Br1 Br1 0.82214(8) . -2_556 N Br1 Br1 3.22126(33) . -2_566 N Br1 Br1 2.43750(25) . -2_656 N Br1 Br1 2.43750(25) . -2_666 N Br1 Br1 2.43750(25) . -3_446 N Br1 Br1 3.22126(33) . -3_456 N Br1 Br1 2.43750(25) . -3_546 N Br1 Br1 0.82214(8) . -3_556 N Br1 Br1 3.22126(33) . -3_656 N Br1 Br2 2.32287(24) . -101_334 N Br1 Br2 0.98009(10) . -101_434 N Br1 Br2 2.32287(24) . -101_444 N Br1 Br2 3.26515(33) . -101_544 N Br1 Br2 1.56172(16) . 201_445 N Br1 Br2 2.62185(27) . 201_455 N Br1 Br2 2.77569(28) . 201_545 N Br1 Br2 1.56172(16) . 201_555 N Br2 O2 1.56172(16) . 101_444 N Br2 O2 2.77569(28) . 101_454 N Br2 O2 2.62185(27) . 101_544 N Br2 O2 1.56172(16) . 101_554 N Br2 O2 1.56172(16) . 102_444 N Br2 O2 1.56172(16) . 102_544 N Br2 O2 2.62185(27) . 102_554 N Br2 O2 2.62185(27) . 103_444 N Br2 O2 1.56172(16) . 103_544 N Br2 O2 1.56172(16) . 103_554 N Br2 O2 2.77569(28) . 103_654 N Br2 O2 2.32287(24) . -101_334 N Br2 O2 0.98009(10) . -101_434 N Br2 O2 2.32287(24) . -101_444 N Br2 O2 2.32287(24) . -102_334 N Br2 O2 2.32287(24) . -102_434 N Br2 O2 0.98010(10) . -102_444 N Br2 O2 0.98010(10) . -103_334 N Br2 O2 2.32287(24) . -103_434 N Br2 O2 2.32287(24) . -103_444 N Br2 Br1 1.56172(16) . 101_444 N Br2 Br1 2.77569(28) . 101_454 N Br2 Br1 2.62185(27) . 101_544 N Br2 Br1 1.56172(16) . 101_554 N Br2 Br1 1.56172(16) . 102_444 N Br2 Br1 1.56172(16) . 102_544 N Br2 Br1 2.62185(27) . 102_554 N Br2 Br1 2.62185(27) . 103_444 N Br2 Br1 1.56172(16) . 103_544 N Br2 Br1 1.56172(16) . 103_554 N Br2 Br1 2.77569(28) . 103_654 N Br2 Br1 2.32287(24) . -101_334 N Br2 Br1 0.98009(10) . -101_434 N Br2 Br1 2.32287(24) . -101_444 N Br2 Br1 3.26515(33) . -101_544 N Br2 Br1 2.32287(24) . -102_334 N Br2 Br1 3.26515(33) . -102_344 N Br2 Br1 2.32287(24) . -102_434 N Br2 Br1 0.98010(10) . -102_444 N Br2 Br1 3.26515(33) . -102_544 N Br2 Br1 0.98010(10) . -103_334 N Br2 Br1 3.26515(33) . -103_344 N Br2 Br1 2.32287(24) . -103_434 N Br2 Br1 2.32287(24) . -103_444 N Br2 Br2 3.11458(32) . 1_445 N Br2 Br2 3.11458(32) . 1_455 N Br2 Br2 3.11458(32) . 1_545 N Br2 Br2 3.11458(32) . 1_565 N Br2 Br2 3.11458(32) . 1_655 N Br2 Br2 3.11458(32) . 1_665 N Br2 Br2 1.80695(18) . -201_334 N Br2 Br2 1.80695(18) . -201_344 N Br2 Br2 1.80695(18) . -201_444 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 O1 Cu O1 97.989(4) 101_444 . 101_544 N O1 Cu O1 97.989(4) 101_444 . 101_554 N O1 Cu O1 82.011(4) 101_444 . -201_334 N O1 Cu O1 82.011(4) 101_444 . -201_344 N O1 Cu O1 180.0 101_444 . -201_444 N O1 Cu O1 97.989(4) 101_544 . 101_554 N O1 Cu O1 82.011(4) 101_544 . -201_334 N O1 Cu O1 179.9802 101_544 . -201_344 N O1 Cu O1 82.011(4) 101_544 . -201_444 N O1 Cu O1 179.972 101_554 . -201_334 N O1 Cu O1 82.011(4) 101_554 . -201_344 N O1 Cu O1 82.011(4) 101_554 . -201_444 N O1 Cu O1 97.989(4) -201_334 . -201_344 N O1 Cu O1 97.989(4) -201_334 . -201_444 N O1 Cu O1 97.989(4) -201_344 . -201_444 N O1 Cr O1 97.989(4) 101_444 . 101_544 N O1 Cr O1 97.989(4) 101_444 . 101_554 N O1 Cr O1 82.011(4) 101_444 . -201_334 N O1 Cr O1 82.011(4) 101_444 . -201_344 N O1 Cr O1 180.0 101_444 . -201_444 N O1 Cr O1 97.989(4) 101_544 . 101_554 N O1 Cr O1 82.011(4) 101_544 . -201_334 N O1 Cr O1 179.9802 101_544 . -201_344 N O1 Cr O1 82.011(4) 101_544 . -201_444 N O1 Cr O1 179.972 101_554 . -201_334 N O1 Cr O1 82.011(4) 101_554 . -201_344 N O1 Cr O1 82.011(4) 101_554 . -201_444 N O1 Cr O1 97.989(4) -201_334 . -201_344 N O1 Cr O1 97.989(4) -201_334 . -201_444 N O1 Cr O1 97.989(4) -201_344 . -201_444 N Cu O1 Cu 97.989(4) 201_445 . 201_455 N Cu O1 Cu 97.989(4) 201_445 . 201_555 N Cu O1 Cr 0.0 201_445 . 201_445 N Cu O1 Cr 97.989(4) 201_445 . 201_455 N Cu O1 Cr 97.989(4) 201_445 . 201_555 N Cu O1 Cu 97.989(4) 201_455 . 201_555 N Cu O1 Cr 97.989(4) 201_455 . 201_445 N Cu O1 Cr 0.0 201_455 . 201_455 N Cu O1 Cr 97.989(4) 201_455 . 201_555 N Cu O1 Cr 97.989(4) 201_555 . 201_445 N Cu O1 Cr 97.989(4) 201_555 . 201_455 N Cu O1 Cr 0.0 201_555 . 201_555 N Cr O1 Cr 97.989(4) 201_445 . 201_455 N Cr O1 Cr 97.989(4) 201_445 . 201_555 N Cr O1 Cr 97.989(4) 201_455 . 201_555 N O2 O2 O2 180.0 2_545 . 2_555 N O2 O2 O2 120.0 2_545 . 3_555 N O2 O2 O2 60.0 2_545 . 3_655 N O2 O2 O2 150.0 2_545 . -1_556 N O2 O2 O2 90.0 2_545 . -2_556 N O2 O2 O2 150.0 2_545 . -3_556 N O2 O2 Br1 0.0 2_545 . 2_545 N O2 O2 Br1 180.0 2_545 . 2_555 N O2 O2 Br1 120.0 2_545 . 3_555 N O2 O2 Br1 60.0 2_545 . 3_655 N O2 O2 Br1 25.9337 2_545 . -1_546 N O2 O2 Br1 150.0 2_545 . -1_556 N O2 O2 Br1 85.9337 2_545 . -1_656 N O2 O2 Br1 90.0 2_545 . -2_556 N O2 O2 Br1 50.291 2_545 . -2_656 N O2 O2 Br1 129.709 2_545 . -2_666 N O2 O2 Br1 69.709 2_545 . -3_446 N O2 O2 Br1 9.709 2_545 . -3_546 N O2 O2 Br1 150.0 2_545 . -3_556 N O2 O2 Br2 107.8493 2_545 . -101_334 N O2 O2 Br2 30.40560(10) 2_545 . -101_434 N O2 O2 Br2 167.66960(10) 2_545 . -101_444 N O2 O2 Br2 57.2304 2_545 . 201_445 N O2 O2 Br2 117.1231 2_545 . 201_555 N O2 O2 O2 60.0 2_555 . 3_555 N O2 O2 O2 120.0 2_555 . 3_655 N O2 O2 O2 30.0 2_555 . -1_556 N O2 O2 O2 90.0 2_555 . -2_556 N O2 O2 O2 30.0 2_555 . -3_556 N O2 O2 Br1 180.0 2_555 . 2_545 N O2 O2 Br1 0.0 2_555 . 2_555 N O2 O2 Br1 60.0 2_555 . 3_555 N O2 O2 Br1 120.0 2_555 . 3_655 N O2 O2 Br1 154.0662 2_555 . -1_546 N O2 O2 Br1 30.0 2_555 . -1_556 N O2 O2 Br1 94.0663 2_555 . -1_656 N O2 O2 Br1 90.0 2_555 . -2_556 N O2 O2 Br1 129.709 2_555 . -2_656 N O2 O2 Br1 50.291 2_555 . -2_666 N O2 O2 Br1 110.291 2_555 . -3_446 N O2 O2 Br1 170.2909 2_555 . -3_546 N O2 O2 Br1 30.0 2_555 . -3_556 N O2 O2 Br2 72.1507 2_555 . -101_334 N O2 O2 Br2 149.59441(10) 2_555 . -101_434 N O2 O2 Br2 12.33040(10) 2_555 . -101_444 N O2 O2 Br2 122.7695 2_555 . 201_445 N O2 O2 Br2 62.8769 2_555 . 201_555 N O2 O2 O2 180.0 3_555 . 3_655 N O2 O2 O2 30.0 3_555 . -1_556 N O2 O2 O2 30.0 3_555 . -2_556 N O2 O2 O2 90.0 3_555 . -3_556 N O2 O2 Br1 120.0 3_555 . 2_545 N O2 O2 Br1 60.0 3_555 . 2_555 N O2 O2 Br1 0.0 3_555 . 3_555 N O2 O2 Br1 180.0 3_555 . 3_655 N O2 O2 Br1 94.0662 3_555 . -1_546 N O2 O2 Br1 30.0 3_555 . -1_556 N O2 O2 Br1 154.0662 3_555 . -1_656 N O2 O2 Br1 30.0 3_555 . -2_556 N O2 O2 Br1 170.291 3_555 . -2_656 N O2 O2 Br1 110.291 3_555 . -2_666 N O2 O2 Br1 50.291 3_555 . -3_446 N O2 O2 Br1 129.7089 3_555 . -3_546 N O2 O2 Br1 90.0 3_555 . -3_556 N O2 O2 Br2 12.33040(10) 3_555 . -101_334 N O2 O2 Br2 149.59441(10) 3_555 . -101_434 N O2 O2 Br2 72.1507 3_555 . -101_444 N O2 O2 Br2 62.8769 3_555 . 201_445 N O2 O2 Br2 122.7695 3_555 . 201_555 N O2 O2 O2 150.0 3_655 . -1_556 N O2 O2 O2 150.0 3_655 . -2_556 N O2 O2 O2 90.0 3_655 . -3_556 N O2 O2 Br1 60.0 3_655 . 2_545 N O2 O2 Br1 120.0 3_655 . 2_555 N O2 O2 Br1 180.0 3_655 . 3_555 N O2 O2 Br1 0.0 3_655 . 3_655 N O2 O2 Br1 85.9337 3_655 . -1_546 N O2 O2 Br1 150.0 3_655 . -1_556 N O2 O2 Br1 25.9337 3_655 . -1_656 N O2 O2 Br1 150.0 3_655 . -2_556 N O2 O2 Br1 9.709 3_655 . -2_656 N O2 O2 Br1 69.709 3_655 . -2_666 N O2 O2 Br1 129.709 3_655 . -3_446 N O2 O2 Br1 50.291 3_655 . -3_546 N O2 O2 Br1 90.0 3_655 . -3_556 N O2 O2 Br2 167.66960(10) 3_655 . -101_334 N O2 O2 Br2 30.40560(10) 3_655 . -101_434 N O2 O2 Br2 107.8493 3_655 . -101_444 N O2 O2 Br2 117.1231 3_655 . 201_445 N O2 O2 Br2 57.2304 3_655 . 201_555 N O2 O2 O2 60.0 -1_556 . -2_556 N O2 O2 O2 60.0 -1_556 . -3_556 N O2 O2 Br1 150.0 -1_556 . 2_545 N O2 O2 Br1 30.0 -1_556 . 2_555 N O2 O2 Br1 30.0 -1_556 . 3_555 N O2 O2 Br1 150.0 -1_556 . 3_655 N O2 O2 Br1 124.0663 -1_556 . -1_546 N O2 O2 Br1 0.0 -1_556 . -1_556 N O2 O2 Br1 124.0663 -1_556 . -1_656 N O2 O2 Br1 60.0 -1_556 . -2_556 N O2 O2 Br1 159.709 -1_556 . -2_656 N O2 O2 Br1 80.291 -1_556 . -2_666 N O2 O2 Br1 80.291 -1_556 . -3_446 N O2 O2 Br1 159.709 -1_556 . -3_546 N O2 O2 Br1 60.0 -1_556 . -3_556 N O2 O2 Br2 42.1834 -1_556 . -101_334 N O2 O2 Br2 174.8022(7) -1_556 . -101_434 N O2 O2 Br2 42.1834 -1_556 . -101_444 N O2 O2 Br2 92.8247 -1_556 . 201_445 N O2 O2 Br2 92.8248 -1_556 . 201_555 N O2 O2 O2 120.0 -2_556 . -3_556 N O2 O2 Br1 90.0 -2_556 . 2_545 N O2 O2 Br1 90.0 -2_556 . 2_555 N O2 O2 Br1 30.0 -2_556 . 3_555 N O2 O2 Br1 150.0 -2_556 . 3_655 N O2 O2 Br1 64.0663 -2_556 . -1_546 N O2 O2 Br1 60.0 -2_556 . -1_556 N O2 O2 Br1 175.9337 -2_556 . -1_656 N O2 O2 Br1 0.0 -2_556 . -2_556 N O2 O2 Br1 140.291 -2_556 . -2_656 N O2 O2 Br1 140.291 -2_556 . -2_666 N O2 O2 Br1 20.291 -2_556 . -3_446 N O2 O2 Br1 99.709 -2_556 . -3_546 N O2 O2 Br1 120.0 -2_556 . -3_556 N O2 O2 Br2 17.9923 -2_556 . -101_334 N O2 O2 Br2 119.8641 -2_556 . -101_434 N O2 O2 Br2 102.1282 -2_556 . -101_444 N O2 O2 Br2 32.9727 -2_556 . 201_445 N O2 O2 Br2 152.6494 -2_556 . 201_555 N O2 O2 Br1 150.0 -3_556 . 2_545 N O2 O2 Br1 30.0 -3_556 . 2_555 N O2 O2 Br1 90.0 -3_556 . 3_555 N O2 O2 Br1 90.0 -3_556 . 3_655 N O2 O2 Br1 175.9336 -3_556 . -1_546 N O2 O2 Br1 60.0 -3_556 . -1_556 N O2 O2 Br1 64.0663 -3_556 . -1_656 N O2 O2 Br1 120.0 -3_556 . -2_556 N O2 O2 Br1 99.709 -3_556 . -2_656 N O2 O2 Br1 20.291 -3_556 . -2_666 N O2 O2 Br1 140.291 -3_556 . -3_446 N O2 O2 Br1 140.291 -3_556 . -3_546 N O2 O2 Br1 0.0 -3_556 . -3_556 N O2 O2 Br2 102.1282 -3_556 . -101_334 N O2 O2 Br2 119.8641 -3_556 . -101_434 N O2 O2 Br2 17.9923 -3_556 . -101_444 N O2 O2 Br2 152.6493 -3_556 . 201_445 N O2 O2 Br2 32.9727 -3_556 . 201_555 N Br1 O2 Br1 180.0 2_545 . 2_555 N Br1 O2 Br1 120.0 2_545 . 3_555 N Br1 O2 Br1 60.0 2_545 . 3_655 N Br1 O2 Br1 25.9337 2_545 . -1_546 N Br1 O2 Br1 150.0 2_545 . -1_556 N Br1 O2 Br1 85.9337 2_545 . -1_656 N Br1 O2 Br1 90.0 2_545 . -2_556 N Br1 O2 Br1 50.291 2_545 . -2_656 N Br1 O2 Br1 129.709 2_545 . -2_666 N Br1 O2 Br1 69.709 2_545 . -3_446 N Br1 O2 Br1 9.709 2_545 . -3_546 N Br1 O2 Br1 150.0 2_545 . -3_556 N Br1 O2 Br2 107.8493 2_545 . -101_334 N Br1 O2 Br2 30.40560(10) 2_545 . -101_434 N Br1 O2 Br2 167.66960(10) 2_545 . -101_444 N Br1 O2 Br2 57.2304 2_545 . 201_445 N Br1 O2 Br2 117.1231 2_545 . 201_555 N Br1 O2 Br1 60.0 2_555 . 3_555 N Br1 O2 Br1 120.0 2_555 . 3_655 N Br1 O2 Br1 154.0662 2_555 . -1_546 N Br1 O2 Br1 30.0 2_555 . -1_556 N Br1 O2 Br1 94.0663 2_555 . -1_656 N Br1 O2 Br1 90.0 2_555 . -2_556 N Br1 O2 Br1 129.709 2_555 . -2_656 N Br1 O2 Br1 50.291 2_555 . -2_666 N Br1 O2 Br1 110.291 2_555 . -3_446 N Br1 O2 Br1 170.2909 2_555 . -3_546 N Br1 O2 Br1 30.0 2_555 . -3_556 N Br1 O2 Br2 72.1507 2_555 . -101_334 N Br1 O2 Br2 149.59441(10) 2_555 . -101_434 N Br1 O2 Br2 12.33040(10) 2_555 . -101_444 N Br1 O2 Br2 122.7695 2_555 . 201_445 N Br1 O2 Br2 62.8769 2_555 . 201_555 N Br1 O2 Br1 180.0 3_555 . 3_655 N Br1 O2 Br1 94.0662 3_555 . -1_546 N Br1 O2 Br1 30.0 3_555 . -1_556 N Br1 O2 Br1 154.0662 3_555 . -1_656 N Br1 O2 Br1 30.0 3_555 . -2_556 N Br1 O2 Br1 170.291 3_555 . -2_656 N Br1 O2 Br1 110.291 3_555 . -2_666 N Br1 O2 Br1 50.291 3_555 . -3_446 N Br1 O2 Br1 129.7089 3_555 . -3_546 N Br1 O2 Br1 90.0 3_555 . -3_556 N Br1 O2 Br2 12.33040(10) 3_555 . -101_334 N Br1 O2 Br2 149.59441(10) 3_555 . -101_434 N Br1 O2 Br2 72.1507 3_555 . -101_444 N Br1 O2 Br2 62.8769 3_555 . 201_445 N Br1 O2 Br2 122.7695 3_555 . 201_555 N Br1 O2 Br1 85.9337 3_655 . -1_546 N Br1 O2 Br1 150.0 3_655 . -1_556 N Br1 O2 Br1 25.9337 3_655 . -1_656 N Br1 O2 Br1 150.0 3_655 . -2_556 N Br1 O2 Br1 9.709 3_655 . -2_656 N Br1 O2 Br1 69.709 3_655 . -2_666 N Br1 O2 Br1 129.709 3_655 . -3_446 N Br1 O2 Br1 50.291 3_655 . -3_546 N Br1 O2 Br1 90.0 3_655 . -3_556 N Br1 O2 Br2 167.66960(10) 3_655 . -101_334 N Br1 O2 Br2 30.40560(10) 3_655 . -101_434 N Br1 O2 Br2 107.8493 3_655 . -101_444 N Br1 O2 Br2 117.1231 3_655 . 201_445 N Br1 O2 Br2 57.2304 3_655 . 201_555 N Br1 O2 Br1 124.0663 -1_546 . -1_556 N Br1 O2 Br1 111.8675 -1_546 . -1_656 N Br1 O2 Br1 64.0663 -1_546 . -2_556 N Br1 O2 Br1 76.2247 -1_546 . -2_656 N Br1 O2 Br1 155.6427 -1_546 . -2_666 N Br1 O2 Br1 43.7752 -1_546 . -3_446 N Br1 O2 Br1 35.6427 -1_546 . -3_546 N Br1 O2 Br1 175.9336 -1_546 . -3_556 N Br1 O2 Br2 81.935 -1_546 . -101_334 N Br1 O2 Br2 56.0929 -1_546 . -101_434 N Br1 O2 Br2 166.0339 -1_546 . -101_444 N Br1 O2 Br2 31.3894 -1_546 . 201_445 N Br1 O2 Br2 142.9811 -1_546 . 201_555 N Br1 O2 Br1 124.0663 -1_556 . -1_656 N Br1 O2 Br1 60.0 -1_556 . -2_556 N Br1 O2 Br1 159.709 -1_556 . -2_656 N Br1 O2 Br1 80.291 -1_556 . -2_666 N Br1 O2 Br1 80.291 -1_556 . -3_446 N Br1 O2 Br1 159.709 -1_556 . -3_546 N Br1 O2 Br1 60.0 -1_556 . -3_556 N Br1 O2 Br2 42.1834 -1_556 . -101_334 N Br1 O2 Br2 174.8022(7) -1_556 . -101_434 N Br1 O2 Br2 42.1834 -1_556 . -101_444 N Br1 O2 Br2 92.8247 -1_556 . 201_445 N Br1 O2 Br2 92.8248 -1_556 . 201_555 N Br1 O2 Br1 175.9337 -1_656 . -2_556 N Br1 O2 Br1 35.6427 -1_656 . -2_656 N Br1 O2 Br1 43.7752 -1_656 . -2_666 N Br1 O2 Br1 155.6427 -1_656 . -3_446 N Br1 O2 Br1 76.2247 -1_656 . -3_546 N Br1 O2 Br1 64.0663 -1_656 . -3_556 N Br1 O2 Br2 166.034 -1_656 . -101_334 N Br1 O2 Br2 56.0929 -1_656 . -101_434 N Br1 O2 Br2 81.935 -1_656 . -101_444 N Br1 O2 Br2 142.9811 -1_656 . 201_445 N Br1 O2 Br2 31.3894 -1_656 . 201_555 N Br1 O2 Br1 140.291 -2_556 . -2_656 N Br1 O2 Br1 140.291 -2_556 . -2_666 N Br1 O2 Br1 20.291 -2_556 . -3_446 N Br1 O2 Br1 99.709 -2_556 . -3_546 N Br1 O2 Br1 120.0 -2_556 . -3_556 N Br1 O2 Br2 17.9923 -2_556 . -101_334 N Br1 O2 Br2 119.8641 -2_556 . -101_434 N Br1 O2 Br2 102.1282 -2_556 . -101_444 N Br1 O2 Br2 32.9727 -2_556 . 201_445 N Br1 O2 Br2 152.6494 -2_556 . 201_555 N Br1 O2 Br1 79.418 -2_656 . -2_666 N Br1 O2 Br1 120.0 -2_656 . -3_446 N Br1 O2 Br1 40.582 -2_656 . -3_546 N Br1 O2 Br1 99.709 -2_656 . -3_556 N Br1 O2 Br2 158.0497 -2_656 . -101_334 N Br1 O2 Br2 20.91890(20) -2_656 . -101_434 N Br1 O2 Br2 117.5499 -2_656 . -101_444 N Br1 O2 Br2 107.4325 -2_656 . 201_445 N Br1 O2 Br2 66.9192 -2_656 . 201_555 N Br1 O2 Br1 160.5821 -2_666 . -3_446 N Br1 O2 Br1 120.0 -2_666 . -3_546 N Br1 O2 Br1 20.291 -2_666 . -3_556 N Br1 O2 Br2 122.4016 -2_666 . -101_334 N Br1 O2 Br2 99.6687 -2_666 . -101_434 N Br1 O2 Br2 38.2071 -2_666 . -101_444 N Br1 O2 Br2 172.39070(20) -2_666 . 201_445 N Br1 O2 Br2 12.94840(10) -2_666 . 201_555 N Br1 O2 Br1 79.418 -3_446 . -3_546 N Br1 O2 Br1 140.291 -3_446 . -3_556 N Br1 O2 Br2 38.2071 -3_446 . -101_334 N Br1 O2 Br2 99.6687 -3_446 . -101_434 N Br1 O2 Br2 122.4016 -3_446 . -101_444 N Br1 O2 Br2 12.94840(10) -3_446 . 201_445 N Br1 O2 Br2 172.39070(20) -3_446 . 201_555 N Br1 O2 Br1 140.291 -3_546 . -3_556 N Br1 O2 Br2 117.5499 -3_546 . -101_334 N Br1 O2 Br2 20.91890(20) -3_546 . -101_434 N Br1 O2 Br2 158.0496 -3_546 . -101_444 N Br1 O2 Br2 66.9192 -3_546 . 201_445 N Br1 O2 Br2 107.4325 -3_546 . 201_555 N Br1 O2 Br2 102.1282 -3_556 . -101_334 N Br1 O2 Br2 119.8641 -3_556 . -101_434 N Br1 O2 Br2 17.9923 -3_556 . -101_444 N Br1 O2 Br2 152.6493 -3_556 . 201_445 N Br1 O2 Br2 32.9727 -3_556 . 201_555 N Br2 O2 Br2 137.26410(20) -101_334 . -101_434 N Br2 O2 Br2 84.1986 -101_334 . -101_444 N Br2 O2 Br2 50.96270(10) -101_334 . 201_445 N Br2 O2 Br2 135.0082 -101_334 . 201_555 N Br2 O2 Br2 137.26401(20) -101_434 . -101_444 N Br2 O2 Br2 87.48230(10) -101_434 . 201_445 N Br2 O2 Br2 87.48230(10) -101_434 . 201_555 N Br2 O2 Br2 135.0082 -101_444 . 201_445 N Br2 O2 Br2 50.96260(10) -101_444 . 201_555 N Br2 O2 Br2 171.3701(7) 201_445 . 201_555 N O2 Br1 O2 180.0 2_545 . 2_555 N O2 Br1 O2 120.0 2_545 . 3_555 N O2 Br1 O2 60.0 2_545 . 3_655 N O2 Br1 O2 25.9337 2_545 . -1_546 N O2 Br1 O2 150.0 2_545 . -1_556 N O2 Br1 O2 85.9337 2_545 . -1_656 N O2 Br1 O2 90.0 2_545 . -2_556 N O2 Br1 O2 50.291 2_545 . -2_656 N O2 Br1 O2 129.709 2_545 . -2_666 N O2 Br1 O2 69.709 2_545 . -3_446 N O2 Br1 O2 9.709 2_545 . -3_546 N O2 Br1 O2 150.0 2_545 . -3_556 N O2 Br1 Br1 60.0 2_545 . 1_445 N O2 Br1 Br1 120.0 2_545 . 1_455 N O2 Br1 Br1 0.0198 2_545 . 1_545 N O2 Br1 Br1 180.0 2_545 . 1_565 N O2 Br1 Br1 60.0 2_545 . 1_655 N O2 Br1 Br1 120.0 2_545 . 1_665 N O2 Br1 Br1 87.1707 2_545 . 2_445 N O2 Br1 Br1 0.0 2_545 . 2_545 N O2 Br1 Br1 180.0 2_545 . 2_555 N O2 Br1 Br1 87.1707 2_545 . 2_655 N O2 Br1 Br1 27.1707 2_545 . 3_545 N O2 Br1 Br1 120.0 2_545 . 3_555 N O2 Br1 O2 60.0 2_555 . 3_555 N O2 Br1 O2 120.0 2_555 . 3_655 N O2 Br1 O2 154.0662 2_555 . -1_546 N O2 Br1 O2 30.0 2_555 . -1_556 N O2 Br1 O2 94.0663 2_555 . -1_656 N O2 Br1 O2 90.0 2_555 . -2_556 N O2 Br1 O2 129.709 2_555 . -2_656 N O2 Br1 O2 50.291 2_555 . -2_666 N O2 Br1 O2 110.291 2_555 . -3_446 N O2 Br1 O2 170.2909 2_555 . -3_546 N O2 Br1 O2 30.0 2_555 . -3_556 N O2 Br1 Br1 120.0 2_555 . 1_445 N O2 Br1 Br1 60.0 2_555 . 1_455 N O2 Br1 Br1 180.0 2_555 . 1_545 N O2 Br1 Br1 0.0 2_555 . 1_565 N O2 Br1 Br1 120.0 2_555 . 1_655 N O2 Br1 Br1 60.0 2_555 . 1_665 N O2 Br1 Br1 92.8293 2_555 . 2_445 N O2 Br1 Br1 180.0 2_555 . 2_545 N O2 Br1 Br1 0.0 2_555 . 2_555 N O2 Br1 Br1 92.8293 2_555 . 2_655 N O2 Br1 Br1 152.8294 2_555 . 3_545 N O2 Br1 Br1 60.0 2_555 . 3_555 N O2 Br1 O2 180.0 3_555 . 3_655 N O2 Br1 O2 94.0662 3_555 . -1_546 N O2 Br1 O2 30.0 3_555 . -1_556 N O2 Br1 O2 154.0662 3_555 . -1_656 N O2 Br1 O2 30.0 3_555 . -2_556 N O2 Br1 O2 170.291 3_555 . -2_656 N O2 Br1 O2 110.291 3_555 . -2_666 N O2 Br1 O2 50.291 3_555 . -3_446 N O2 Br1 O2 129.7089 3_555 . -3_546 N O2 Br1 O2 90.0 3_555 . -3_556 N O2 Br1 Br1 60.0 3_555 . 1_445 N O2 Br1 Br1 0.0 3_555 . 1_455 N O2 Br1 Br1 120.0 3_555 . 1_545 N O2 Br1 Br1 60.0 3_555 . 1_565 N O2 Br1 Br1 180.0 3_555 . 1_655 N O2 Br1 Br1 120.0 3_555 . 1_665 N O2 Br1 Br1 32.8293 3_555 . 2_445 N O2 Br1 Br1 120.0 3_555 . 2_545 N O2 Br1 Br1 60.0 3_555 . 2_555 N O2 Br1 Br1 152.8294 3_555 . 2_655 N O2 Br1 Br1 92.8293 3_555 . 3_545 N O2 Br1 Br1 0.0 3_555 . 3_555 N O2 Br1 O2 85.9337 3_655 . -1_546 N O2 Br1 O2 150.0 3_655 . -1_556 N O2 Br1 O2 25.9337 3_655 . -1_656 N O2 Br1 O2 150.0 3_655 . -2_556 N O2 Br1 O2 9.709 3_655 . -2_656 N O2 Br1 O2 69.709 3_655 . -2_666 N O2 Br1 O2 129.709 3_655 . -3_446 N O2 Br1 O2 50.291 3_655 . -3_546 N O2 Br1 O2 90.0 3_655 . -3_556 N O2 Br1 Br1 120.0 3_655 . 1_445 N O2 Br1 Br1 180.0 3_655 . 1_455 N O2 Br1 Br1 60.0 3_655 . 1_545 N O2 Br1 Br1 120.0 3_655 . 1_565 N O2 Br1 Br1 0.0198 3_655 . 1_655 N O2 Br1 Br1 60.0 3_655 . 1_665 N O2 Br1 Br1 147.1707 3_655 . 2_445 N O2 Br1 Br1 60.0 3_655 . 2_545 N O2 Br1 Br1 120.0 3_655 . 2_555 N O2 Br1 Br1 27.1707 3_655 . 2_655 N O2 Br1 Br1 87.1707 3_655 . 3_545 N O2 Br1 Br1 180.0 3_655 . 3_555 N O2 Br1 O2 124.0663 -1_546 . -1_556 N O2 Br1 O2 111.8675 -1_546 . -1_656 N O2 Br1 O2 64.0663 -1_546 . -2_556 N O2 Br1 O2 76.2247 -1_546 . -2_656 N O2 Br1 O2 155.6427 -1_546 . -2_666 N O2 Br1 O2 43.7752 -1_546 . -3_446 N O2 Br1 O2 35.6427 -1_546 . -3_546 N O2 Br1 O2 175.9336 -1_546 . -3_556 N O2 Br1 Br1 34.0663 -1_546 . 1_445 N O2 Br1 Br1 94.0662 -1_546 . 1_455 N O2 Br1 Br1 25.9337 -1_546 . 1_545 N O2 Br1 Br1 154.0662 -1_546 . 1_565 N O2 Br1 Br1 85.9337 -1_546 . 1_655 N O2 Br1 Br1 145.9337 -1_546 . 1_665 N O2 Br1 Br1 61.2369 -1_546 . 2_445 N O2 Br1 Br1 25.9337 -1_546 . 2_545 N O2 Br1 Br1 154.0662 -1_546 . 2_555 N O2 Br1 Br1 113.1044 -1_546 . 2_655 N O2 Br1 Br1 1.237 -1_546 . 3_545 N O2 Br1 Br1 94.0662 -1_546 . 3_555 N O2 Br1 O2 124.0663 -1_556 . -1_656 N O2 Br1 O2 60.0 -1_556 . -2_556 N O2 Br1 O2 159.709 -1_556 . -2_656 N O2 Br1 O2 80.291 -1_556 . -2_666 N O2 Br1 O2 80.291 -1_556 . -3_446 N O2 Br1 O2 159.709 -1_556 . -3_546 N O2 Br1 O2 60.0 -1_556 . -3_556 N O2 Br1 Br1 90.0 -1_556 . 1_445 N O2 Br1 Br1 30.0 -1_556 . 1_455 N O2 Br1 Br1 150.0 -1_556 . 1_545 N O2 Br1 Br1 30.0 -1_556 . 1_565 N O2 Br1 Br1 150.0 -1_556 . 1_655 N O2 Br1 Br1 90.0 -1_556 . 1_665 N O2 Br1 Br1 62.8293 -1_556 . 2_445 N O2 Br1 Br1 150.0 -1_556 . 2_545 N O2 Br1 Br1 30.0 -1_556 . 2_555 N O2 Br1 Br1 122.8293 -1_556 . 2_655 N O2 Br1 Br1 122.8293 -1_556 . 3_545 N O2 Br1 Br1 30.0 -1_556 . 3_555 N O2 Br1 O2 175.9337 -1_656 . -2_556 N O2 Br1 O2 35.6427 -1_656 . -2_656 N O2 Br1 O2 43.7752 -1_656 . -2_666 N O2 Br1 O2 155.6427 -1_656 . -3_446 N O2 Br1 O2 76.2247 -1_656 . -3_546 N O2 Br1 O2 64.0663 -1_656 . -3_556 N O2 Br1 Br1 145.9337 -1_656 . 1_445 N O2 Br1 Br1 154.0663 -1_656 . 1_455 N O2 Br1 Br1 85.9337 -1_656 . 1_545 N O2 Br1 Br1 94.0663 -1_656 . 1_565 N O2 Br1 Br1 25.9337 -1_656 . 1_655 N O2 Br1 Br1 34.0663 -1_656 . 1_665 N O2 Br1 Br1 173.1044 -1_656 . 2_445 N O2 Br1 Br1 85.9337 -1_656 . 2_545 N O2 Br1 Br1 94.0663 -1_656 . 2_555 N O2 Br1 Br1 1.237 -1_656 . 2_655 N O2 Br1 Br1 113.1044 -1_656 . 3_545 N O2 Br1 Br1 154.0662 -1_656 . 3_555 N O2 Br1 O2 140.291 -2_556 . -2_656 N O2 Br1 O2 140.291 -2_556 . -2_666 N O2 Br1 O2 20.291 -2_556 . -3_446 N O2 Br1 O2 99.709 -2_556 . -3_546 N O2 Br1 O2 120.0 -2_556 . -3_556 N O2 Br1 Br1 30.0 -2_556 . 1_445 N O2 Br1 Br1 30.0 -2_556 . 1_455 N O2 Br1 Br1 90.0 -2_556 . 1_545 N O2 Br1 Br1 90.0 -2_556 . 1_565 N O2 Br1 Br1 150.0 -2_556 . 1_655 N O2 Br1 Br1 150.0 -2_556 . 1_665 N O2 Br1 Br1 2.8292 -2_556 . 2_445 N O2 Br1 Br1 90.0 -2_556 . 2_545 N O2 Br1 Br1 90.0 -2_556 . 2_555 N O2 Br1 Br1 177.1707 -2_556 . 2_655 N O2 Br1 Br1 62.8293 -2_556 . 3_545 N O2 Br1 Br1 30.0 -2_556 . 3_555 N O2 Br1 O2 79.418 -2_656 . -2_666 N O2 Br1 O2 120.0 -2_656 . -3_446 N O2 Br1 O2 40.582 -2_656 . -3_546 N O2 Br1 O2 99.709 -2_656 . -3_556 N O2 Br1 Br1 110.291 -2_656 . 1_445 N O2 Br1 Br1 170.291 -2_656 . 1_455 N O2 Br1 Br1 50.291 -2_656 . 1_545 N O2 Br1 Br1 129.709 -2_656 . 1_565 N O2 Br1 Br1 9.709 -2_656 . 1_655 N O2 Br1 Br1 69.709 -2_656 . 1_665 N O2 Br1 Br1 137.4617 -2_656 . 2_445 N O2 Br1 Br1 50.291 -2_656 . 2_545 N O2 Br1 Br1 129.709 -2_656 . 2_555 N O2 Br1 Br1 36.8797 -2_656 . 2_655 N O2 Br1 Br1 77.4617 -2_656 . 3_545 N O2 Br1 Br1 170.291 -2_656 . 3_555 N O2 Br1 O2 160.5821 -2_666 . -3_446 N O2 Br1 O2 120.0 -2_666 . -3_546 N O2 Br1 O2 20.291 -2_666 . -3_556 N O2 Br1 Br1 170.291 -2_666 . 1_445 N O2 Br1 Br1 110.291 -2_666 . 1_455 N O2 Br1 Br1 129.709 -2_666 . 1_545 N O2 Br1 Br1 50.291 -2_666 . 1_565 N O2 Br1 Br1 69.709 -2_666 . 1_655 N O2 Br1 Br1 9.709 -2_666 . 1_665 N O2 Br1 Br1 143.1203 -2_666 . 2_445 N O2 Br1 Br1 129.709 -2_666 . 2_545 N O2 Br1 Br1 50.291 -2_666 . 2_555 N O2 Br1 Br1 42.5383 -2_666 . 2_655 N O2 Br1 Br1 156.8797 -2_666 . 3_545 N O2 Br1 Br1 110.291 -2_666 . 3_555 N O2 Br1 O2 79.418 -3_446 . -3_546 N O2 Br1 O2 140.291 -3_446 . -3_556 N O2 Br1 Br1 9.709 -3_446 . 1_445 N O2 Br1 Br1 50.291 -3_446 . 1_455 N O2 Br1 Br1 69.709 -3_446 . 1_545 N O2 Br1 Br1 110.291 -3_446 . 1_565 N O2 Br1 Br1 129.709 -3_446 . 1_655 N O2 Br1 Br1 170.291 -3_446 . 1_665 N O2 Br1 Br1 17.4617 -3_446 . 2_445 N O2 Br1 Br1 69.709 -3_446 . 2_545 N O2 Br1 Br1 110.291 -3_446 . 2_555 N O2 Br1 Br1 156.8797 -3_446 . 2_655 N O2 Br1 Br1 42.5383 -3_446 . 3_545 N O2 Br1 Br1 50.291 -3_446 . 3_555 N O2 Br1 O2 140.291 -3_546 . -3_556 N O2 Br1 Br1 69.709 -3_546 . 1_445 N O2 Br1 Br1 129.7089 -3_546 . 1_455 N O2 Br1 Br1 9.709 -3_546 . 1_545 N O2 Br1 Br1 170.2909 -3_546 . 1_565 N O2 Br1 Br1 50.291 -3_546 . 1_655 N O2 Br1 Br1 110.291 -3_546 . 1_665 N O2 Br1 Br1 96.8796 -3_546 . 2_445 N O2 Br1 Br1 9.709 -3_546 . 2_545 N O2 Br1 Br1 170.2909 -3_546 . 2_555 N O2 Br1 Br1 77.4617 -3_546 . 2_655 N O2 Br1 Br1 36.8797 -3_546 . 3_545 N O2 Br1 Br1 129.7089 -3_546 . 3_555 N O2 Br1 Br1 150.0 -3_556 . 1_445 N O2 Br1 Br1 90.0 -3_556 . 1_455 N O2 Br1 Br1 150.0 -3_556 . 1_545 N O2 Br1 Br1 30.0 -3_556 . 1_565 N O2 Br1 Br1 90.0 -3_556 . 1_655 N O2 Br1 Br1 30.0 -3_556 . 1_665 N O2 Br1 Br1 122.8293 -3_556 . 2_445 N O2 Br1 Br1 150.0 -3_556 . 2_545 N O2 Br1 Br1 30.0 -3_556 . 2_555 N O2 Br1 Br1 62.8293 -3_556 . 2_655 N O2 Br1 Br1 177.1707 -3_556 . 3_545 N O2 Br1 Br1 90.0 -3_556 . 3_555 N Br1 Br1 Br1 60.0 1_445 . 1_455 N Br1 Br1 Br1 60.0 1_445 . 1_545 N Br1 Br1 Br1 120.0 1_445 . 1_565 N Br1 Br1 Br1 120.0 1_445 . 1_655 N Br1 Br1 Br1 180.0 1_445 . 1_665 N Br1 Br1 Br1 27.1707 1_445 . 2_445 N Br1 Br1 Br1 60.0 1_445 . 2_545 N Br1 Br1 Br1 120.0 1_445 . 2_555 N Br1 Br1 Br1 147.1707 1_445 . 2_655 N Br1 Br1 Br1 32.8293 1_445 . 3_545 N Br1 Br1 Br1 60.0 1_445 . 3_555 N Br1 Br1 Br1 120.0 1_455 . 1_545 N Br1 Br1 Br1 60.0 1_455 . 1_565 N Br1 Br1 Br1 180.0 1_455 . 1_655 N Br1 Br1 Br1 120.0 1_455 . 1_665 N Br1 Br1 Br1 32.8293 1_455 . 2_445 N Br1 Br1 Br1 120.0 1_455 . 2_545 N Br1 Br1 Br1 60.0 1_455 . 2_555 N Br1 Br1 Br1 152.8293 1_455 . 2_655 N Br1 Br1 Br1 92.8293 1_455 . 3_545 N Br1 Br1 Br1 0.0 1_455 . 3_555 N Br1 Br1 Br1 180.0 1_545 . 1_565 N Br1 Br1 Br1 60.0 1_545 . 1_655 N Br1 Br1 Br1 120.0 1_545 . 1_665 N Br1 Br1 Br1 87.1707 1_545 . 2_445 N Br1 Br1 Br1 0.0198 1_545 . 2_545 N Br1 Br1 Br1 180.0 1_545 . 2_555 N Br1 Br1 Br1 87.1707 1_545 . 2_655 N Br1 Br1 Br1 27.1707 1_545 . 3_545 N Br1 Br1 Br1 120.0 1_545 . 3_555 N Br1 Br1 Br1 120.0 1_565 . 1_655 N Br1 Br1 Br1 60.0 1_565 . 1_665 N Br1 Br1 Br1 92.8293 1_565 . 2_445 N Br1 Br1 Br1 180.0 1_565 . 2_545 N Br1 Br1 Br1 0.0 1_565 . 2_555 N Br1 Br1 Br1 92.8293 1_565 . 2_655 N Br1 Br1 Br1 152.8293 1_565 . 3_545 N Br1 Br1 Br1 60.0 1_565 . 3_555 N Br1 Br1 Br1 60.0 1_655 . 1_665 N Br1 Br1 Br1 147.1707 1_655 . 2_445 N Br1 Br1 Br1 60.0 1_655 . 2_545 N Br1 Br1 Br1 120.0 1_655 . 2_555 N Br1 Br1 Br1 27.1707 1_655 . 2_655 N Br1 Br1 Br1 87.1707 1_655 . 3_545 N Br1 Br1 Br1 180.0 1_655 . 3_555 N Br1 Br1 Br1 152.8293 1_665 . 2_445 N Br1 Br1 Br1 120.0 1_665 . 2_545 N Br1 Br1 Br1 60.0 1_665 . 2_555 N Br1 Br1 Br1 32.8293 1_665 . 2_655 N Br1 Br1 Br1 147.1707 1_665 . 3_545 N Br1 Br1 Br1 120.0 1_665 . 3_555 N Br1 Br1 Br1 87.1707 2_445 . 2_545 N Br1 Br1 Br1 92.8293 2_445 . 2_555 N Br1 Br1 Br1 174.3414 2_445 . 2_655 N Br1 Br1 Br1 60.0 2_445 . 3_545 N Br1 Br1 Br1 32.8293 2_445 . 3_555 N Br1 Br1 Br1 180.0 2_545 . 2_555 N Br1 Br1 Br1 87.1707 2_545 . 2_655 N Br1 Br1 Br1 27.1707 2_545 . 3_545 N Br1 Br1 Br1 120.0 2_545 . 3_555 N Br1 Br1 Br1 92.8293 2_555 . 2_655 N Br1 Br1 Br1 152.8294 2_555 . 3_545 N Br1 Br1 Br1 60.0 2_555 . 3_555 N Br1 Br1 Br1 114.3414 2_655 . 3_545 N Br1 Br1 Br1 152.8294 2_655 . 3_555 N Br1 Br1 Br1 92.8293 3_545 . 3_555 N O2 Br2 O2 171.3700(7) 101_444 . 101_554 N O2 Br2 O2 54.2462 101_444 . 102_444 N O2 Br2 O2 119.67970(10) 101_444 . 102_544 N O2 Br2 O2 65.5391 101_444 . 103_544 N O2 Br2 O2 119.67970(10) 101_444 . 103_554 N O2 Br2 O2 44.9918 101_444 . -101_334 N O2 Br2 O2 92.51770(10) 101_444 . -101_434 N O2 Br2 O2 129.03729(10) 101_444 . -101_444 N O2 Br2 O2 9.3584 101_444 . -102_334 N O2 Br2 O2 74.8737 101_444 . -102_434 N O2 Br2 O2 146.13260(30) 101_444 . -102_444 N O2 Br2 O2 27.1633 101_444 . -103_334 N O2 Br2 O2 110.50840(10) 101_444 . -103_434 N O2 Br2 O2 164.07800(30) 101_444 . -103_444 N O2 Br2 Br1 0.0 101_444 . 101_444 N O2 Br2 Br1 87.0724 101_444 . 101_454 N O2 Br2 Br1 92.7127 101_444 . 101_544 N O2 Br2 Br1 171.3700(7) 101_444 . 101_554 N O2 Br2 Br1 54.2462 101_444 . 102_444 N O2 Br2 Br1 119.67970(10) 101_444 . 102_544 N O2 Br2 Br1 146.77480(10) 101_444 . 102_554 N O2 Br2 Br1 27.1736 101_444 . 103_444 N O2 Br2 Br1 65.5391 101_444 . 103_544 N O2 Br2 Br1 119.67970(10) 101_444 . 103_554 N O2 Br2 O2 119.67970(10) 101_554 . 102_444 N O2 Br2 O2 65.5391 101_554 . 102_544 N O2 Br2 O2 119.67970(10) 101_554 . 103_544 N O2 Br2 O2 54.2462 101_554 . 103_554 N O2 Br2 O2 129.03729(10) 101_554 . -101_334 N O2 Br2 O2 92.51770(10) 101_554 . -101_434 N O2 Br2 O2 44.9918 101_554 . -101_444 N O2 Br2 O2 164.07800(30) 101_554 . -102_334 N O2 Br2 O2 110.50830(10) 101_554 . -102_434 N O2 Br2 O2 27.1632 101_554 . -102_444 N O2 Br2 O2 146.13260(30) 101_554 . -103_334 N O2 Br2 O2 74.8737 101_554 . -103_434 N O2 Br2 O2 9.3584 101_554 . -103_444 N O2 Br2 Br1 171.3700(7) 101_554 . 101_444 N O2 Br2 Br1 87.0724 101_554 . 101_454 N O2 Br2 Br1 92.7127 101_554 . 101_544 N O2 Br2 Br1 0.0 101_554 . 101_554 N O2 Br2 Br1 119.67970(10) 101_554 . 102_444 N O2 Br2 Br1 65.5391 101_554 . 102_544 N O2 Br2 Br1 27.1736 101_554 . 102_554 N O2 Br2 Br1 146.77480(10) 101_554 . 103_444 N O2 Br2 Br1 119.67970(10) 101_554 . 103_544 N O2 Br2 Br1 54.2462 101_554 . 103_554 N O2 Br2 O2 171.3700(7) 102_444 . 102_544 N O2 Br2 O2 119.67970(10) 102_444 . 103_544 N O2 Br2 O2 65.5391 102_444 . 103_554 N O2 Br2 O2 9.3584 102_444 . -101_334 N O2 Br2 O2 146.13260(30) 102_444 . -101_434 N O2 Br2 O2 74.8737 102_444 . -101_444 N O2 Br2 O2 44.9918 102_444 . -102_334 N O2 Br2 O2 129.03729(10) 102_444 . -102_434 N O2 Br2 O2 92.51770(10) 102_444 . -102_444 N O2 Br2 O2 27.1632 102_444 . -103_334 N O2 Br2 O2 164.07809(30) 102_444 . -103_434 N O2 Br2 O2 110.50830(10) 102_444 . -103_444 N O2 Br2 Br1 54.2462 102_444 . 101_444 N O2 Br2 Br1 32.8261 102_444 . 101_454 N O2 Br2 Br1 146.77480(10) 102_444 . 101_544 N O2 Br2 Br1 119.67970(10) 102_444 . 101_554 N O2 Br2 Br1 0.0 102_444 . 102_444 N O2 Br2 Br1 171.3700(7) 102_444 . 102_544 N O2 Br2 Br1 92.7127 102_444 . 102_554 N O2 Br2 Br1 27.1736 102_444 . 103_444 N O2 Br2 Br1 119.67970(10) 102_444 . 103_544 N O2 Br2 Br1 65.5391 102_444 . 103_554 N O2 Br2 O2 54.2462 102_544 . 103_544 N O2 Br2 O2 119.67970(10) 102_544 . 103_554 N O2 Br2 O2 164.07800(30) 102_544 . -101_334 N O2 Br2 O2 27.1632 102_544 . -101_434 N O2 Br2 O2 110.50840(10) 102_544 . -101_444 N O2 Br2 O2 129.03740(10) 102_544 . -102_334 N O2 Br2 O2 44.9918 102_544 . -102_434 N O2 Br2 O2 92.51770(10) 102_544 . -102_444 N O2 Br2 O2 146.13260(30) 102_544 . -103_334 N O2 Br2 O2 9.3584 102_544 . -103_434 N O2 Br2 O2 74.8737 102_544 . -103_444 N O2 Br2 Br1 119.67970(10) 102_544 . 101_444 N O2 Br2 Br1 152.36720(10) 102_544 . 101_454 N O2 Br2 Br1 27.1736 102_544 . 101_544 N O2 Br2 Br1 65.5391 102_544 . 101_554 N O2 Br2 Br1 171.3700(7) 102_544 . 102_444 N O2 Br2 Br1 0.0 102_544 . 102_544 N O2 Br2 Br1 92.7127 102_544 . 102_554 N O2 Br2 Br1 146.77480(10) 102_544 . 103_444 N O2 Br2 Br1 54.2462 102_544 . 103_544 N O2 Br2 Br1 119.67970(10) 102_544 . 103_554 N O2 Br2 O2 171.3699(7) 103_544 . 103_554 N O2 Br2 O2 110.50840(10) 103_544 . -101_334 N O2 Br2 O2 27.1632 103_544 . -101_434 N O2 Br2 O2 164.07800(30) 103_544 . -101_444 N O2 Br2 O2 74.8737 103_544 . -102_334 N O2 Br2 O2 9.3584 103_544 . -102_434 N O2 Br2 O2 146.13271(30) 103_544 . -102_444 N O2 Br2 O2 92.51770(10) 103_544 . -103_334 N O2 Br2 O2 44.9918 103_544 . -103_434 N O2 Br2 O2 129.03740(10) 103_544 . -103_444 N O2 Br2 Br1 65.5391 103_544 . 101_444 N O2 Br2 Br1 152.36720(10) 103_544 . 101_454 N O2 Br2 Br1 27.1736 103_544 . 101_544 N O2 Br2 Br1 119.67970(10) 103_544 . 101_554 N O2 Br2 Br1 119.67970(10) 103_544 . 102_444 N O2 Br2 Br1 54.2462 103_544 . 102_544 N O2 Br2 Br1 146.77480(10) 103_544 . 102_554 N O2 Br2 Br1 92.7127 103_544 . 103_444 N O2 Br2 Br1 0.0 103_544 . 103_544 N O2 Br2 Br1 171.3699(7) 103_544 . 103_554 N O2 Br2 O2 74.8737 103_554 . -101_334 N O2 Br2 O2 146.13260(30) 103_554 . -101_434 N O2 Br2 O2 9.3584 103_554 . -101_444 N O2 Br2 O2 110.50830(10) 103_554 . -102_334 N O2 Br2 O2 164.07800(30) 103_554 . -102_434 N O2 Br2 O2 27.1632 103_554 . -102_444 N O2 Br2 O2 92.51770(10) 103_554 . -103_334 N O2 Br2 O2 129.03740(10) 103_554 . -103_434 N O2 Br2 O2 44.9918 103_554 . -103_444 N O2 Br2 Br1 119.67970(10) 103_554 . 101_444 N O2 Br2 Br1 32.8261 103_554 . 101_454 N O2 Br2 Br1 146.77480(10) 103_554 . 101_544 N O2 Br2 Br1 54.2462 103_554 . 101_554 N O2 Br2 Br1 65.5391 103_554 . 102_444 N O2 Br2 Br1 119.67970(10) 103_554 . 102_544 N O2 Br2 Br1 27.1736 103_554 . 102_554 N O2 Br2 Br1 92.7127 103_554 . 103_444 N O2 Br2 Br1 171.3699(7) 103_554 . 103_544 N O2 Br2 Br1 0.0 103_554 . 103_554 N O2 Br2 O2 137.26401(20) -101_334 . -101_434 N O2 Br2 O2 84.1986 -101_334 . -101_444 N O2 Br2 O2 35.6987 -101_334 . -102_334 N O2 Br2 O2 119.8551 -101_334 . -102_434 N O2 Br2 O2 101.87470(10) -101_334 . -102_444 N O2 Br2 O2 18.07520(10) -101_334 . -103_334 N O2 Br2 O2 155.33929(10) -101_334 . -103_434 N O2 Br2 O2 119.8551 -101_334 . -103_444 N O2 Br2 Br1 44.9918 -101_334 . 101_444 N O2 Br2 Br1 42.1114 -101_334 . 101_454 N O2 Br2 Br1 137.67000(10) -101_334 . 101_544 N O2 Br2 Br1 129.03729(10) -101_334 . 101_554 N O2 Br2 Br1 9.3584 -101_334 . 102_444 N O2 Br2 Br1 164.07800(30) -101_334 . 102_544 N O2 Br2 Br1 102.0452 -101_334 . 102_554 N O2 Br2 Br1 17.8529 -101_334 . 103_444 N O2 Br2 Br1 110.50840(10) -101_334 . 103_544 N O2 Br2 Br1 74.8737 -101_334 . 103_554 N O2 Br2 O2 137.26401(20) -101_434 . -101_444 N O2 Br2 O2 101.87470(10) -101_434 . -102_334 N O2 Br2 O2 18.07520(10) -101_434 . -102_434 N O2 Br2 O2 119.18880(20) -101_434 . -102_444 N O2 Br2 O2 119.18880(20) -101_434 . -103_334 N O2 Br2 O2 18.07520(10) -101_434 . -103_434 N O2 Br2 O2 101.87470(10) -101_434 . -103_444 N O2 Br2 Br1 92.51770(10) -101_434 . 101_444 N O2 Br2 Br1 172.9691(10) -101_434 . 101_454 N O2 Br2 Br1 3.2569(4) -101_434 . 101_544 N O2 Br2 Br1 92.51770(10) -101_434 . 101_554 N O2 Br2 Br1 146.13260(30) -101_434 . 102_444 N O2 Br2 Br1 27.1632 -101_434 . 102_544 N O2 Br2 Br1 119.64270(10) -101_434 . 102_554 N O2 Br2 Br1 119.64270(10) -101_434 . 103_444 N O2 Br2 Br1 27.1632 -101_434 . 103_544 N O2 Br2 Br1 146.13260(30) -101_434 . 103_554 N O2 Br2 O2 119.8551 -101_444 . -102_334 N O2 Br2 O2 155.33920(10) -101_444 . -102_434 N O2 Br2 O2 18.07520(10) -101_444 . -102_444 N O2 Br2 O2 101.87470(10) -101_444 . -103_334 N O2 Br2 O2 119.8551 -101_444 . -103_434 N O2 Br2 O2 35.6987 -101_444 . -103_444 N O2 Br2 Br1 129.03729(10) -101_444 . 101_444 N O2 Br2 Br1 42.1114 -101_444 . 101_454 N O2 Br2 Br1 137.67000(10) -101_444 . 101_544 N O2 Br2 Br1 44.9918 -101_444 . 101_554 N O2 Br2 Br1 74.8737 -101_444 . 102_444 N O2 Br2 Br1 110.50840(10) -101_444 . 102_544 N O2 Br2 Br1 17.8529 -101_444 . 102_554 N O2 Br2 Br1 102.0452 -101_444 . 103_444 N O2 Br2 Br1 164.07800(30) -101_444 . 103_544 N O2 Br2 Br1 9.3584 -101_444 . 103_554 N O2 Br2 O2 84.1986 -102_334 . -102_434 N O2 Br2 O2 137.26410(20) -102_334 . -102_444 N O2 Br2 O2 18.07520(10) -102_334 . -103_334 N O2 Br2 O2 119.8551 -102_334 . -103_434 N O2 Br2 O2 155.33929(10) -102_334 . -103_444 N O2 Br2 Br1 9.3584 -102_334 . 101_444 N O2 Br2 Br1 77.8065 -102_334 . 101_454 N O2 Br2 Br1 102.0453 -102_334 . 101_544 N O2 Br2 Br1 164.07800(30) -102_334 . 101_554 N O2 Br2 Br1 44.9918 -102_334 . 102_444 N O2 Br2 Br1 129.03740(10) -102_334 . 102_544 N O2 Br2 Br1 137.67000(10) -102_334 . 102_554 N O2 Br2 Br1 17.8528 -102_334 . 103_444 N O2 Br2 Br1 74.8737 -102_334 . 103_544 N O2 Br2 Br1 110.50830(10) -102_334 . 103_554 N O2 Br2 O2 137.26410(20) -102_434 . -102_444 N O2 Br2 O2 101.87470(10) -102_434 . -103_334 N O2 Br2 O2 35.6987 -102_434 . -103_434 N O2 Br2 O2 119.8551 -102_434 . -103_444 N O2 Br2 Br1 74.8737 -102_434 . 101_444 N O2 Br2 Br1 161.69321(10) -102_434 . 101_454 N O2 Br2 Br1 17.8529 -102_434 . 101_544 N O2 Br2 Br1 110.50830(10) -102_434 . 101_554 N O2 Br2 Br1 129.03729(10) -102_434 . 102_444 N O2 Br2 Br1 44.9918 -102_434 . 102_544 N O2 Br2 Br1 137.67000(10) -102_434 . 102_554 N O2 Br2 Br1 102.0452 -102_434 . 103_444 N O2 Br2 Br1 9.3584 -102_434 . 103_544 N O2 Br2 Br1 164.07800(30) -102_434 . 103_554 N O2 Br2 O2 119.18880(20) -102_444 . -103_334 N O2 Br2 O2 101.87470(10) -102_444 . -103_434 N O2 Br2 O2 18.07520(10) -102_444 . -103_444 N O2 Br2 Br1 146.13260(30) -102_444 . 101_444 N O2 Br2 Br1 59.9611 -102_444 . 101_454 N O2 Br2 Br1 119.64280(10) -102_444 . 101_544 N O2 Br2 Br1 27.1632 -102_444 . 101_554 N O2 Br2 Br1 92.51770(10) -102_444 . 102_444 N O2 Br2 Br1 92.51770(10) -102_444 . 102_544 N O2 Br2 Br1 3.2569(4) -102_444 . 102_554 N O2 Br2 Br1 119.64270(10) -102_444 . 103_444 N O2 Br2 Br1 146.13271(30) -102_444 . 103_544 N O2 Br2 Br1 27.1632 -102_444 . 103_554 N O2 Br2 O2 137.26410(20) -103_334 . -103_434 N O2 Br2 O2 137.26401(20) -103_334 . -103_444 N O2 Br2 Br1 27.1633 -103_334 . 101_444 N O2 Br2 Br1 59.9611 -103_334 . 101_454 N O2 Br2 Br1 119.64280(10) -103_334 . 101_544 N O2 Br2 Br1 146.13260(30) -103_334 . 101_554 N O2 Br2 Br1 27.1632 -103_334 . 102_444 N O2 Br2 Br1 146.13260(30) -103_334 . 102_544 N O2 Br2 Br1 119.64270(10) -103_334 . 102_554 N O2 Br2 Br1 3.2570(4) -103_334 . 103_444 N O2 Br2 Br1 92.51770(10) -103_334 . 103_544 N O2 Br2 Br1 92.51770(10) -103_334 . 103_554 N O2 Br2 O2 84.1986 -103_434 . -103_444 N O2 Br2 Br1 110.50840(10) -103_434 . 101_444 N O2 Br2 Br1 161.69330(10) -103_434 . 101_454 N O2 Br2 Br1 17.8529 -103_434 . 101_544 N O2 Br2 Br1 74.8737 -103_434 . 101_554 N O2 Br2 Br1 164.07809(30) -103_434 . 102_444 N O2 Br2 Br1 9.3584 -103_434 . 102_544 N O2 Br2 Br1 102.0453 -103_434 . 102_554 N O2 Br2 Br1 137.67000(10) -103_434 . 103_444 N O2 Br2 Br1 44.9918 -103_434 . 103_544 N O2 Br2 Br1 129.03740(10) -103_434 . 103_554 N O2 Br2 Br1 164.07800(30) -103_444 . 101_444 N O2 Br2 Br1 77.8065 -103_444 . 101_454 N O2 Br2 Br1 102.0453 -103_444 . 101_544 N O2 Br2 Br1 9.3584 -103_444 . 101_554 N O2 Br2 Br1 110.50830(10) -103_444 . 102_444 N O2 Br2 Br1 74.8737 -103_444 . 102_544 N O2 Br2 Br1 17.8528 -103_444 . 102_554 N O2 Br2 Br1 137.67000(10) -103_444 . 103_444 N O2 Br2 Br1 129.03740(10) -103_444 . 103_544 N O2 Br2 Br1 44.9918 -103_444 . 103_554 N Br1 Br2 Br1 87.0724 101_444 . 101_454 N Br1 Br2 Br1 92.7127 101_444 . 101_544 N Br1 Br2 Br1 171.3700(7) 101_444 . 101_554 N Br1 Br2 Br1 54.2462 101_444 . 102_444 N Br1 Br2 Br1 119.67970(10) 101_444 . 102_544 N Br1 Br2 Br1 146.77480(10) 101_444 . 102_554 N Br1 Br2 Br1 27.1736 101_444 . 103_444 N Br1 Br2 Br1 65.5391 101_444 . 103_544 N Br1 Br2 Br1 119.67970(10) 101_444 . 103_554 N Br1 Br2 Br1 176.2261(5) 101_454 . 101_544 N Br1 Br2 Br1 87.0724 101_454 . 101_554 N Br1 Br2 Br1 32.8261 101_454 . 102_444 N Br1 Br2 Br1 152.36720(10) 101_454 . 102_544 N Br1 Br2 Br1 59.9642 101_454 . 102_554 N Br1 Br2 Br1 59.9642 101_454 . 103_444 N Br1 Br2 Br1 152.36720(10) 101_454 . 103_544 N Br1 Br2 Br1 32.8261 101_454 . 103_554 N Br1 Br2 Br1 92.7127 101_544 . 101_554 N Br1 Br2 Br1 146.77480(10) 101_544 . 102_444 N Br1 Br2 Br1 27.1736 101_544 . 102_544 N Br1 Br2 Br1 119.8862 101_544 . 102_554 N Br1 Br2 Br1 119.8862 101_544 . 103_444 N Br1 Br2 Br1 27.1736 101_544 . 103_544 N Br1 Br2 Br1 146.77480(10) 101_544 . 103_554 N Br1 Br2 Br1 119.67970(10) 101_554 . 102_444 N Br1 Br2 Br1 65.5391 101_554 . 102_544 N Br1 Br2 Br1 27.1736 101_554 . 102_554 N Br1 Br2 Br1 146.77480(10) 101_554 . 103_444 N Br1 Br2 Br1 119.67970(10) 101_554 . 103_544 N Br1 Br2 Br1 54.2462 101_554 . 103_554 N Br1 Br2 Br1 171.3700(7) 102_444 . 102_544 N Br1 Br2 Br1 92.7127 102_444 . 102_554 N Br1 Br2 Br1 27.1736 102_444 . 103_444 N Br1 Br2 Br1 119.67970(10) 102_444 . 103_544 N Br1 Br2 Br1 65.5391 102_444 . 103_554 N Br1 Br2 Br1 92.7127 102_544 . 102_554 N Br1 Br2 Br1 146.77480(10) 102_544 . 103_444 N Br1 Br2 Br1 54.2462 102_544 . 103_544 N Br1 Br2 Br1 119.67970(10) 102_544 . 103_554 N Br1 Br2 Br1 119.8862 102_554 . 103_444 N Br1 Br2 Br1 146.77480(10) 102_554 . 103_544 N Br1 Br2 Br1 27.1736 102_554 . 103_554 N Br1 Br2 Br1 92.7127 103_444 . 103_544 N Br1 Br2 Br1 92.7127 103_444 . 103_554 N Br1 Br2 Br1 171.3699(7) 103_544 . 103_554 N #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--# _database_code_depnum_ccdc_archive 'CCDC 935902' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_CUCRSO4_phase_1 _pd_block_id 2013-05-08T13:18|CUCRSO4_phase1|CuCrSO4|| #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic ; ? ; _chemical_name_common '[Cu-Cr-SO4]LDH' _chemical_formula_moiety ? _chemical_formula_structural '[Cu0.66Cr0.36(OH)2] (SO4)0.18 1.92H2O' _chemical_formula_analytical ? _chemical_melting_point ? _chemical_compound_source 'Layered Double Hydroxides' # for minerals and # natural products _symmetry_space_group_name_Hall 'hexagonal P-3' _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_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 CuCrSO4 _cell_length_a 5.4082(5) _cell_length_b 5.4082 _cell_length_c 11.0557(17) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_volume 280.04(8) _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'P -3' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,x-y,+z 3 y-x,-x,+z -1 -x,-y,-z -2 +y,y-x,-z -3 x-y,+x,-z # 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 Cu Cu 0.6667 0.3333 0.0 0.333 Uiso 0.025 2 Cr Cr 0.0 0.0 0.0 0.334 Uiso 0.025 1 O- O1 0.3155 0.3015 0.0823 0.3335 Uiso 0.025 6 S S 0.0 0.0 0.365 0.084 Uiso 0.025 2 O- O2 0.0 0.0 0.48516 0.084 Uiso 0.025 2 O- O3 0.0 0.25 0.34 0.2793(25) Uiso 0.025 6 O- O4 0.666 0.3333 0.714 0.0320(29) Uiso 0.025 6 loop_ _atom_type_symbol _atom_type_number_in_cell Cu 0.666 Cr 0.334 O- 4.037 S 0.168 _database_code_depnum_ccdc_archive 'CCDC 938027'