#------------------------------------------------------------------------------ #$Date: 2024-06-18 01:14:09 +0300 (Tue, 18 Jun 2024) $ #$Revision: 292430 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/19/1571916.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1571916 loop_ _publ_author_name 'Escomel, L\'eon' 'Martins, Frederico F.' 'Vendier, Laure' 'Coffinet, Ana\"is' 'Queyriaux, Nicolas' 'Krewald, Vera' 'Simonneau, Antoine' _publ_section_title ; Coordination of Al(C6F5)3vs B(C6F5)3 on Group 6 End-On Dinitrogen Complexes: Chemical and Structural Divergences. ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC02713B _journal_year 2024 _chemical_formula_moiety 'C30 H32 Al Cr F15 N4 P4' _chemical_formula_sum 'C30 H32 Al Cr F15 N4 P4' _chemical_formula_weight 936.45 _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary direct _audit_update_record ; 2024-04-09 deposited with the CCDC. 2024-06-16 downloaded from the CCDC. ; _cell_angle_alpha 79.3130(13) _cell_angle_beta 88.9694(13) _cell_angle_gamma 70.6686(14) _cell_formula_units_Z 2 _cell_length_a 10.01668(16) _cell_length_b 12.25253(19) _cell_length_c 17.2703(3) _cell_measurement_reflns_used 25056 _cell_measurement_temperature 100 _cell_measurement_theta_max 79.43 _cell_measurement_theta_min 3.89 _cell_volume 1963.23(6) _computing_cell_refinement ; CrysAlisPro 1.171.42.102a (Rigaku OD, 2023) ; _computing_data_collection 'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)' _computing_data_reduction ; CrysAlisPro 1.171.42.102a (Rigaku OD, 2023) ; _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _diffrn_ambient_temperature 100 _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.976 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix' _diffrn_measurement_method '\f & \w scans' _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.031 _diffrn_reflns_av_unetI/netI 0.043 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 41682 _diffrn_reflns_theta_full 75.910 _diffrn_reflns_theta_max 80.755 _diffrn_reflns_theta_min 2.606 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'PhotonJet (Cu) X-ray Source' _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 5.085 _exptl_absorpt_correction_T_max 0.90 _exptl_absorpt_correction_T_min 0.57 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.42.102a (Rigaku OD, 2023) ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.584 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 944 _exptl_crystal_size_max 0.150 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.020 _refine_diff_density_max 0.51 _refine_diff_density_min -0.67 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 0.9840 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_parameters 496 _refine_ls_number_reflns 8441 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0400 _refine_ls_R_factor_gt 0.0377 _refine_ls_shift/su_max 0.0022214 _refine_ls_shift/su_mean 0.0000650 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; Method= Modified Sheldrick w=1/[\s^2^(F^2^) + ( 0.08P)^2^ + 1.29P] ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.1141 _refine_ls_wR_factor_gt 0.1118 _refine_ls_wR_factor_ref 0.1141 _reflns_limit_h_max 12 _reflns_limit_h_min -12 _reflns_limit_k_max 15 _reflns_limit_k_min -15 _reflns_limit_l_max 21 _reflns_limit_l_min 0 _reflns_number_gt 7730 _reflns_number_total 8441 _reflns_threshold_expression I>2.0\s(I) _oxford_diffrn_Wilson_B_factor 0.00 _oxford_diffrn_Wilson_scale 0.00 _oxford_refine_ls_r_factor_ref 0.0400 _oxford_refine_ls_scale 2.483(18) _oxford_reflns_number_all 8441 _iucr_refine_instructions_details ; # # Punched on 09/11/23 at 16:15:16 # #LIST 12 BLOCK SCALE X'S U'S END # # Punched on 09/11/23 at 16:15:16 # #LIST 16 NO REM HREST START (DO NOT REMOVE THIS LINE) REM HREST END (DO NOT REMOVE THIS LINE) END ; _cod_data_source_file d4sc02713b2.cif _cod_data_source_block 20231109LeonN _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_crystal_density_meas' value 'not measured' was changed to '?' -- the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas ; _cod_original_cell_volume 1963.24(6) _cod_original_sg_symbol_H-M 'P -1 ' _cod_database_code 1571916 _oxford_refine_reflns_threshold_expression I>-3.0\s(I) _oxford_refine_ls_r_factor_all 0.0400 _oxford_refine_ls_wr_factor_all 0.1141 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens Cr1 Cr 1.05343(3) 0.27053(3) 0.791558(17) 0.0202 1.0000 Uani . . . . . . P2 P 0.87857(5) 0.19464(4) 0.76668(3) 0.0237 1.0000 Uani . . . . . . P4 P 1.00536(5) 0.28599(4) 0.92164(3) 0.0235 1.0000 Uani . . . . . . P3 P 1.23741(5) 0.33502(5) 0.81632(3) 0.0264 1.0000 Uani . . . . . . P1 P 1.10851(6) 0.25037(5) 0.66270(3) 0.0289 1.0000 Uani . . . . . . Al1 Al 0.76005(6) 0.67078(5) 0.71289(3) 0.0212 1.0000 Uani . . . . . . F40 F 0.95791(14) 0.69536(13) 0.84037(7) 0.0358 1.0000 Uani . . . . . . F49 F 0.54078(14) 0.90039(11) 0.63904(7) 0.0319 1.0000 Uani . . . . . . F27 F 0.56352(13) 0.54454(11) 0.80183(8) 0.0322 1.0000 Uani . . . . . . F51 F 0.72695(15) 0.52052(11) 0.57687(8) 0.0353 1.0000 Uani . . . . . . F29 F 0.68620(14) 0.88171(11) 0.81369(8) 0.0363 1.0000 Uani . . . . . . F30 F 0.52910(15) 0.91502(12) 0.94008(8) 0.0391 1.0000 Uani . . . . . . F53 F 0.36666(16) 0.81656(15) 0.41521(9) 0.0471 1.0000 Uani . . . . . . F52 F 0.55091(17) 0.59253(14) 0.44821(8) 0.0431 1.0000 Uani . . . . . . F50 F 0.36070(14) 0.97030(12) 0.51075(8) 0.0390 1.0000 Uani . . . . . . F41 F 1.18351(15) 0.76813(15) 0.83129(9) 0.0443 1.0000 Uani . . . . . . F38 F 0.89236(17) 0.79510(16) 0.56274(8) 0.0458 1.0000 Uani . . . . . . F42 F 1.26907(15) 0.85005(15) 0.68877(10) 0.0460 1.0000 Uani . . . . . . F28 F 0.40854(15) 0.57779(13) 0.92840(9) 0.0402 1.0000 Uani . . . . . . F31 F 0.38760(15) 0.76499(15) 0.99785(8) 0.0438 1.0000 Uani . . . . . . F39 F 1.12144(19) 0.86352(18) 0.55480(9) 0.0577 1.0000 Uani . . . . . . N3 N 1.17324(19) 0.10494(16) 0.82928(11) 0.0298 1.0000 Uani . . . . . . N1 N 0.94071(17) 0.41539(14) 0.75925(9) 0.0215 1.0000 Uani . . . . . . C43 C 0.6392(2) 0.70762(18) 0.61434(11) 0.0243 1.0000 Uani . . . . . . C35 C 1.1555(2) 0.8146(2) 0.69301(15) 0.0331 1.0000 Uani . . . . . . N2 N 0.86261(18) 0.51183(15) 0.73731(10) 0.0259 1.0000 Uani . . . . . . C32 C 0.9140(2) 0.74312(17) 0.70205(12) 0.0244 1.0000 Uani . . . . . . C48 C 0.6368(2) 0.63299(19) 0.56361(12) 0.0274 1.0000 Uani . . . . . . C47 C 0.5467(2) 0.6672(2) 0.49707(13) 0.0318 1.0000 Uani . . . . . . N4 N 1.2365(2) 0.01207(18) 0.85090(14) 0.0435 1.0000 Uani . . . . . . C21 C 0.4682(2) 0.7465(2) 0.93568(12) 0.0303 1.0000 Uani . . . . . . C15 C 1.4130(2) 0.2253(2) 0.84445(16) 0.0389 1.0000 Uani . . . . . . H151 H 1.4057 0.1674 0.8905 0.0571 1.0000 Uiso . . . . . . H152 H 1.4484 0.1851 0.8004 0.0571 1.0000 Uiso . . . . . . H153 H 1.4779 0.2644 0.8576 0.0571 1.0000 Uiso . . . . . . C22 C 0.5391(2) 0.82287(19) 0.90555(13) 0.0289 1.0000 Uani . . . . . . C3 C 0.9328(2) 0.1145(2) 0.68502(15) 0.0358 1.0000 Uani . . . . . . H31 H 1.0102 0.0392 0.7038 0.0426 1.0000 Uiso . . . . . . H32 H 0.8520 0.0966 0.6652 0.0426 1.0000 Uiso . . . . . . C45 C 0.4514(2) 0.85943(19) 0.52822(13) 0.0297 1.0000 Uani . . . . . . C9 C 0.8294(3) 0.0851(2) 0.83860(15) 0.0419 1.0000 Uani . . . . . . H91 H 0.9152 0.0203 0.8606 0.0626 1.0000 Uiso . . . . . . H92 H 0.7793 0.1223 0.8812 0.0626 1.0000 Uiso . . . . . . H93 H 0.7677 0.0543 0.8123 0.0626 1.0000 Uiso . . . . . . C7 C 1.0927(3) 0.3815(2) 0.58841(14) 0.0374 1.0000 Uani . . . . . . H71 H 1.0008 0.4417 0.5917 0.0553 1.0000 Uiso . . . . . . H72 H 1.1688 0.4117 0.5980 0.0553 1.0000 Uiso . . . . . . H73 H 1.1002 0.3611 0.5359 0.0553 1.0000 Uiso . . . . . . C14 C 1.2808(3) 0.4487(2) 0.74622(15) 0.0377 1.0000 Uani . . . . . . H141 H 1.3306 0.4143 0.7026 0.0554 1.0000 Uiso . . . . . . H142 H 1.1935 0.5125 0.7257 0.0554 1.0000 Uiso . . . . . . H143 H 1.3418 0.4797 0.7730 0.0554 1.0000 Uiso . . . . . . C33 C 0.9619(2) 0.7868(2) 0.63125(12) 0.0302 1.0000 Uani . . . . . . C36 C 1.1116(2) 0.7737(2) 0.76515(13) 0.0299 1.0000 Uani . . . . . . C46 C 0.4536(2) 0.7810(2) 0.48009(13) 0.0330 1.0000 Uani . . . . . . C23 C 0.6199(2) 0.80348(18) 0.84059(12) 0.0249 1.0000 Uani . . . . . . C20 C 0.4784(2) 0.65244(19) 0.90008(13) 0.0284 1.0000 Uani . . . . . . C12 C 1.2000(2) 0.4039(2) 0.90473(14) 0.0336 1.0000 Uani . . . . . . H121 H 1.2877 0.4111 0.9252 0.0398 1.0000 Uiso . . . . . . H122 H 1.1289 0.4837 0.8906 0.0398 1.0000 Uiso . . . . . . C18 C 0.6358(2) 0.70946(17) 0.80320(11) 0.0229 1.0000 Uani . . . . . . C16 C 0.9980(3) 0.1627(2) 0.99749(13) 0.0395 1.0000 Uani . . . . . . H161 H 0.9119 0.1448 0.9886 0.0586 1.0000 Uiso . . . . . . H162 H 1.0813 0.0932 0.9950 0.0586 1.0000 Uiso . . . . . . H163 H 0.9976 0.1836 1.0496 0.0586 1.0000 Uiso . . . . . . C8 C 0.7051(2) 0.3002(2) 0.73305(14) 0.0324 1.0000 Uani . . . . . . H81 H 0.6617 0.3398 0.7760 0.0475 1.0000 Uiso . . . . . . H82 H 0.7154 0.3589 0.6883 0.0475 1.0000 Uiso . . . . . . H83 H 0.6451 0.2591 0.7163 0.0475 1.0000 Uiso . . . . . . C34 C 1.0800(3) 0.8221(2) 0.62512(14) 0.0365 1.0000 Uani . . . . . . C17 C 0.8442(2) 0.4022(2) 0.93779(13) 0.0314 1.0000 Uani . . . . . . H171 H 0.8460 0.4781 0.9083 0.0462 1.0000 Uiso . . . . . . H172 H 0.7617 0.3862 0.9195 0.0462 1.0000 Uiso . . . . . . H173 H 0.8384 0.4046 0.9941 0.0462 1.0000 Uiso . . . . . . C11 C 1.1440(2) 0.3271(2) 0.96731(13) 0.0327 1.0000 Uani . . . . . . H111 H 1.1035 0.3705 1.0098 0.0388 1.0000 Uiso . . . . . . H112 H 1.2224 0.2549 0.9907 0.0388 1.0000 Uiso . . . . . . C6 C 1.2804(3) 0.1501(2) 0.64353(16) 0.0415 1.0000 Uani . . . . . . H61 H 1.3553 0.1775 0.6597 0.0612 1.0000 Uiso . . . . . . H62 H 1.2933 0.0710 0.6737 0.0612 1.0000 Uiso . . . . . . H63 H 1.2852 0.1481 0.5871 0.0612 1.0000 Uiso . . . . . . C4 C 0.9833(3) 0.1907(3) 0.61970(15) 0.0414 1.0000 Uani . . . . . . H41 H 0.9013 0.2569 0.5927 0.0495 1.0000 Uiso . . . . . . H42 H 1.0316 0.1438 0.5803 0.0495 1.0000 Uiso . . . . . . C19 C 0.5599(2) 0.63707(18) 0.83513(12) 0.0251 1.0000 Uani . . . . . . C44 C 0.5444(2) 0.82069(18) 0.59342(12) 0.0256 1.0000 Uani . . . . . . C37 C 0.9937(2) 0.73845(18) 0.76769(12) 0.0259 1.0000 Uani . . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cr1 0.01918(16) 0.02233(16) 0.01866(16) -0.00398(12) -0.00020(12) -0.00640(12) P2 0.0237(2) 0.0236(2) 0.0246(2) -0.00391(18) -0.00217(18) -0.00892(18) P4 0.0264(2) 0.0255(2) 0.0183(2) -0.00247(18) -0.00042(18) -0.00927(19) P3 0.0203(2) 0.0319(3) 0.0285(3) -0.0068(2) 0.00079(19) -0.01030(19) P1 0.0304(3) 0.0332(3) 0.0232(2) -0.0086(2) 0.0055(2) -0.0093(2) Al1 0.0206(3) 0.0235(3) 0.0193(3) -0.0030(2) -0.0004(2) -0.0078(2) F40 0.0359(7) 0.0515(8) 0.0224(6) 0.0015(5) -0.0034(5) -0.0221(6) F49 0.0350(6) 0.0284(6) 0.0300(6) -0.0076(5) -0.0022(5) -0.0062(5) F27 0.0302(6) 0.0313(6) 0.0423(7) -0.0139(5) 0.0065(5) -0.0162(5) F51 0.0405(7) 0.0290(6) 0.0340(7) -0.0090(5) -0.0018(5) -0.0067(5) F29 0.0394(7) 0.0311(6) 0.0459(8) -0.0118(6) 0.0073(6) -0.0195(6) F30 0.0379(7) 0.0422(7) 0.0410(7) -0.0251(6) 0.0004(6) -0.0090(6) F53 0.0412(8) 0.0631(10) 0.0331(7) -0.0055(7) -0.0170(6) -0.0129(7) F52 0.0527(8) 0.0508(8) 0.0330(7) -0.0173(6) -0.0050(6) -0.0214(7) F50 0.0308(7) 0.0383(7) 0.0365(7) 0.0002(6) -0.0058(5) -0.0001(5) F41 0.0332(7) 0.0667(10) 0.0387(8) -0.0096(7) -0.0091(6) -0.0240(7) F38 0.0500(8) 0.0782(11) 0.0212(6) -0.0049(6) 0.0018(6) -0.0398(8) F42 0.0336(7) 0.0624(9) 0.0559(9) -0.0183(7) 0.0112(6) -0.0311(7) F28 0.0341(7) 0.0461(8) 0.0443(8) -0.0028(6) 0.0112(6) -0.0220(6) F31 0.0346(7) 0.0655(10) 0.0327(7) -0.0182(7) 0.0130(6) -0.0143(7) F39 0.0618(10) 0.0945(13) 0.0354(8) -0.0079(8) 0.0155(7) -0.0539(10) N3 0.0272(8) 0.0270(9) 0.0327(9) -0.0057(7) -0.0050(7) -0.0054(7) N1 0.0211(7) 0.0274(8) 0.0178(7) -0.0051(6) 0.0009(6) -0.0099(6) C43 0.0224(9) 0.0302(10) 0.0212(9) -0.0051(7) 0.0016(7) -0.0099(7) C35 0.0245(10) 0.0379(11) 0.0438(12) -0.0123(9) 0.0064(9) -0.0174(9) N2 0.0277(8) 0.0230(8) 0.0251(8) -0.0032(6) -0.0010(7) -0.0066(7) C32 0.0220(8) 0.0269(9) 0.0245(9) -0.0039(7) 0.0009(7) -0.0090(7) C48 0.0262(9) 0.0311(10) 0.0250(9) -0.0054(8) 0.0011(8) -0.0097(8) C47 0.0332(11) 0.0423(12) 0.0259(10) -0.0118(9) 0.0019(8) -0.0178(9) N4 0.0393(11) 0.0293(10) 0.0542(13) -0.0046(9) -0.0126(10) -0.0023(9) C21 0.0210(9) 0.0441(12) 0.0228(9) -0.0078(8) 0.0019(7) -0.0064(8) C15 0.0244(10) 0.0471(13) 0.0432(13) -0.0090(10) -0.0027(9) -0.0090(9) C22 0.0250(9) 0.0324(10) 0.0287(10) -0.0119(8) -0.0050(8) -0.0049(8) C3 0.0311(11) 0.0377(12) 0.0415(12) -0.0176(10) -0.0000(9) -0.0098(9) C45 0.0244(9) 0.0323(10) 0.0267(10) -0.0005(8) -0.0012(8) -0.0048(8) C9 0.0512(14) 0.0423(13) 0.0376(12) 0.0014(10) -0.0054(11) -0.0270(11) C7 0.0399(12) 0.0421(12) 0.0266(10) -0.0030(9) 0.0057(9) -0.0112(10) C14 0.0366(12) 0.0431(13) 0.0400(12) -0.0073(10) 0.0054(10) -0.0224(10) C33 0.0307(10) 0.0405(11) 0.0232(10) -0.0057(8) 0.0022(8) -0.0172(9) C36 0.0234(9) 0.0361(11) 0.0325(11) -0.0092(9) -0.0026(8) -0.0113(8) C46 0.0278(10) 0.0469(13) 0.0229(10) -0.0022(9) -0.0072(8) -0.0125(9) C23 0.0218(9) 0.0278(9) 0.0263(9) -0.0048(8) -0.0015(7) -0.0098(7) C20 0.0212(9) 0.0353(11) 0.0290(10) -0.0021(8) 0.0004(8) -0.0120(8) C12 0.0308(10) 0.0425(12) 0.0345(11) -0.0136(9) 0.0014(9) -0.0184(9) C18 0.0208(8) 0.0253(9) 0.0214(9) -0.0029(7) -0.0015(7) -0.0069(7) C16 0.0612(16) 0.0337(12) 0.0241(10) 0.0008(9) 0.0004(10) -0.0198(11) C8 0.0247(9) 0.0324(10) 0.0418(12) -0.0102(9) -0.0011(9) -0.0099(8) C34 0.0377(12) 0.0470(13) 0.0315(11) -0.0085(10) 0.0115(9) -0.0231(10) C17 0.0317(10) 0.0355(11) 0.0259(10) -0.0071(8) 0.0035(8) -0.0093(9) C11 0.0319(11) 0.0432(12) 0.0260(10) -0.0090(9) -0.0027(8) -0.0148(9) C6 0.0375(12) 0.0428(13) 0.0426(13) -0.0144(11) 0.0129(10) -0.0084(10) C4 0.0400(13) 0.0594(16) 0.0313(12) -0.0193(11) 0.0034(10) -0.0195(12) C19 0.0215(9) 0.0276(9) 0.0266(9) -0.0067(7) 0.0003(7) -0.0081(7) C44 0.0248(9) 0.0313(10) 0.0222(9) -0.0064(8) 0.0023(7) -0.0107(8) C37 0.0242(9) 0.0298(10) 0.0243(9) -0.0028(8) -0.0005(7) -0.0109(8) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Cr -0.1635 2.4439 10.6406 6.1038 7.3537 0.3920 3.3240 20.2626 1.4922 98.7399 1.1832 'International Tables Vol C 4.2.6.8 and 6.1.1.4' F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Al 0.2130 0.2455 6.4202 3.0387 1.9002 0.7426 1.5936 31.5472 1.9646 85.0886 1.1151 'International Tables Vol C 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag P2 . Cr1 . P4 . 97.80(2) yes P2 . Cr1 . P3 . 176.55(2) yes P4 . Cr1 . P3 . 83.26(2) yes P2 . Cr1 . P1 . 82.93(2) yes P4 . Cr1 . P1 . 178.15(2) yes P3 . Cr1 . P1 . 95.91(2) yes P2 . Cr1 . N3 . 85.86(5) yes P4 . Cr1 . N3 . 88.49(6) yes P3 . Cr1 . N3 . 90.89(6) yes P1 . Cr1 . N3 . 89.86(6) yes P2 . Cr1 . N1 . 91.89(5) yes P4 . Cr1 . N1 . 90.68(5) yes P3 . Cr1 . N1 . 91.38(5) yes P1 . Cr1 . N1 . 91.00(5) yes N3 . Cr1 . N1 . 177.47(7) yes Cr1 . P2 . C3 . 108.20(8) yes Cr1 . P2 . C9 . 123.67(8) yes C3 . P2 . C9 . 100.79(12) yes Cr1 . P2 . C8 . 116.89(7) yes C3 . P2 . C8 . 103.72(11) yes C9 . P2 . C8 . 100.91(12) yes Cr1 . P4 . C16 . 123.38(8) yes Cr1 . P4 . C17 . 116.44(7) yes C16 . P4 . C17 . 101.53(11) yes Cr1 . P4 . C11 . 110.27(7) yes C16 . P4 . C11 . 100.23(11) yes C17 . P4 . C11 . 101.94(10) yes Cr1 . P3 . C15 . 118.56(9) yes Cr1 . P3 . C14 . 122.08(8) yes C15 . P3 . C14 . 101.80(12) yes Cr1 . P3 . C12 . 108.90(7) yes C15 . P3 . C12 . 101.07(11) yes C14 . P3 . C12 . 101.28(11) yes Cr1 . P1 . C7 . 119.23(8) yes Cr1 . P1 . C6 . 119.42(9) yes C7 . P1 . C6 . 101.94(12) yes Cr1 . P1 . C4 . 110.05(8) yes C7 . P1 . C4 . 101.26(12) yes C6 . P1 . C4 . 102.27(12) yes C43 . Al1 . N2 . 110.58(8) yes C43 . Al1 . C32 . 113.68(8) yes N2 . Al1 . C32 . 101.97(8) yes C43 . Al1 . C18 . 109.30(8) yes N2 . Al1 . C18 . 107.07(8) yes C32 . Al1 . C18 . 113.84(8) yes Cr1 . N3 . N4 . 178.0(2) yes Cr1 . N1 . N2 . 178.55(15) yes Al1 . C43 . C48 . 128.06(16) yes Al1 . C43 . C44 . 117.22(15) yes C48 . C43 . C44 . 114.71(18) yes F42 . C35 . C36 . 120.2(2) yes F42 . C35 . C34 . 120.1(2) yes C36 . C35 . C34 . 119.72(19) yes Al1 . N2 . N1 . 170.26(16) yes Al1 . C32 . C33 . 125.19(15) yes Al1 . C32 . C37 . 120.12(15) yes C33 . C32 . C37 . 114.19(18) yes F51 . C48 . C43 . 120.30(18) yes F51 . C48 . C47 . 116.24(19) yes C43 . C48 . C47 . 123.5(2) yes F52 . C47 . C48 . 121.4(2) yes F52 . C47 . C46 . 119.7(2) yes C48 . C47 . C46 . 118.9(2) yes F31 . C21 . C22 . 120.3(2) yes F31 . C21 . C20 . 120.3(2) yes C22 . C21 . C20 . 119.35(19) yes P3 . C15 . H151 . 109.3 no P3 . C15 . H152 . 109.4 no H151 . C15 . H152 . 109.3 no P3 . C15 . H153 . 109.6 no H151 . C15 . H153 . 109.5 no H152 . C15 . H153 . 109.7 no F30 . C22 . C21 . 119.5(2) yes F30 . C22 . C23 . 121.0(2) yes C21 . C22 . C23 . 119.52(19) yes P2 . C3 . H31 . 109.8 no P2 . C3 . H32 . 109.9 no H31 . C3 . H32 . 108.5 no P2 . C3 . C4 . 108.59(16) yes H31 . C3 . C4 . 110.0 no H32 . C3 . C4 . 110.1 no F50 . C45 . C46 . 119.74(19) yes F50 . C45 . C44 . 122.0(2) yes C46 . C45 . C44 . 118.3(2) yes P2 . C9 . H91 . 109.5 no P2 . C9 . H92 . 109.5 no H91 . C9 . H92 . 109.5 no P2 . C9 . H93 . 109.5 no H91 . C9 . H93 . 109.5 no H92 . C9 . H93 . 109.5 no P1 . C7 . H71 . 109.4 no P1 . C7 . H72 . 109.3 no H71 . C7 . H72 . 109.5 no P1 . C7 . H73 . 109.4 no H71 . C7 . H73 . 109.6 no H72 . C7 . H73 . 109.5 no P3 . C14 . H141 . 109.4 no P3 . C14 . H142 . 109.5 no H141 . C14 . H142 . 109.6 no P3 . C14 . H143 . 109.4 no H141 . C14 . H143 . 109.4 no H142 . C14 . H143 . 109.5 no F38 . C33 . C32 . 119.53(18) yes F38 . C33 . C34 . 116.47(19) yes C32 . C33 . C34 . 124.0(2) yes F41 . C36 . C35 . 119.82(19) yes F41 . C36 . C37 . 121.3(2) yes C35 . C36 . C37 . 118.87(19) yes F53 . C46 . C45 . 119.8(2) yes F53 . C46 . C47 . 119.9(2) yes C45 . C46 . C47 . 120.33(19) yes F29 . C23 . C22 . 116.67(18) yes F29 . C23 . C18 . 119.68(18) yes C22 . C23 . C18 . 123.65(19) yes F28 . C20 . C21 . 119.99(19) yes F28 . C20 . C19 . 121.0(2) yes C21 . C20 . C19 . 118.99(19) yes P3 . C12 . H121 . 109.8 no P3 . C12 . H122 . 109.8 no H121 . C12 . H122 . 108.4 no P3 . C12 . C11 . 108.76(15) yes H121 . C12 . C11 . 110.0 no H122 . C12 . C11 . 110.0 no C23 . C18 . Al1 . 125.73(15) yes C23 . C18 . C19 . 114.20(18) yes Al1 . C18 . C19 . 120.04(15) yes P4 . C16 . H161 . 109.6 no P4 . C16 . H162 . 109.4 no H161 . C16 . H162 . 109.4 no P4 . C16 . H163 . 109.5 no H161 . C16 . H163 . 109.5 no H162 . C16 . H163 . 109.3 no P2 . C8 . H81 . 109.5 no P2 . C8 . H82 . 109.3 no H81 . C8 . H82 . 109.5 no P2 . C8 . H83 . 109.5 no H81 . C8 . H83 . 109.7 no H82 . C8 . H83 . 109.4 no C33 . C34 . F39 . 121.3(2) yes C33 . C34 . C35 . 118.9(2) yes F39 . C34 . C35 . 119.8(2) yes P4 . C17 . H171 . 109.4 no P4 . C17 . H172 . 109.4 no H171 . C17 . H172 . 109.5 no P4 . C17 . H173 . 109.5 no H171 . C17 . H173 . 109.6 no H172 . C17 . H173 . 109.5 no C12 . C11 . P4 . 109.49(15) yes C12 . C11 . H111 . 109.9 no P4 . C11 . H111 . 109.7 no C12 . C11 . H112 . 109.8 no P4 . C11 . H112 . 109.6 no H111 . C11 . H112 . 108.3 no P1 . C6 . H61 . 109.4 no P1 . C6 . H62 . 109.4 no H61 . C6 . H62 . 109.4 no P1 . C6 . H63 . 109.5 no H61 . C6 . H63 . 109.5 no H62 . C6 . H63 . 109.6 no C3 . C4 . P1 . 109.47(16) yes C3 . C4 . H41 . 109.9 no P1 . C4 . H41 . 109.5 no C3 . C4 . H42 . 110.0 no P1 . C4 . H42 . 109.6 no H41 . C4 . H42 . 108.3 no F27 . C19 . C18 . 119.47(18) yes F27 . C19 . C20 . 116.28(18) yes C18 . C19 . C20 . 124.25(19) yes F49 . C44 . C43 . 118.82(17) yes F49 . C44 . C45 . 116.80(18) yes C43 . C44 . C45 . 124.37(19) yes F40 . C37 . C36 . 116.29(18) yes F40 . C37 . C32 . 119.41(17) yes C36 . C37 . C32 . 124.30(19) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cr1 . P2 . 2.3174(5) yes Cr1 . P4 . 2.3179(5) yes Cr1 . P3 . 2.3068(6) yes Cr1 . P1 . 2.3210(6) yes Cr1 . N3 . 1.9766(18) yes Cr1 . N1 . 1.7507(17) yes P2 . C3 . 1.839(2) yes P2 . C9 . 1.839(3) yes P2 . C8 . 1.816(2) yes P4 . C16 . 1.828(2) yes P4 . C17 . 1.822(2) yes P4 . C11 . 1.859(2) yes P3 . C15 . 1.833(2) yes P3 . C14 . 1.830(2) yes P3 . C12 . 1.852(2) yes P1 . C7 . 1.824(2) yes P1 . C6 . 1.820(3) yes P1 . C4 . 1.871(3) yes Al1 . C43 . 1.998(2) yes Al1 . N2 . 1.8473(18) yes Al1 . C32 . 2.007(2) yes Al1 . C18 . 2.005(2) yes F40 . C37 . 1.359(2) yes F49 . C44 . 1.355(2) yes F27 . C19 . 1.353(2) yes F51 . C48 . 1.354(2) yes F29 . C23 . 1.349(2) yes F30 . C22 . 1.347(2) yes F53 . C46 . 1.344(2) yes F52 . C47 . 1.345(3) yes F50 . C45 . 1.343(2) yes F41 . C36 . 1.340(2) yes F38 . C33 . 1.354(2) yes F42 . C35 . 1.342(2) yes F28 . C20 . 1.345(2) yes F31 . C21 . 1.340(2) yes F39 . C34 . 1.341(3) yes N3 . N4 . 1.100(3) yes N1 . N2 . 1.177(2) yes C43 . C48 . 1.385(3) yes C43 . C44 . 1.381(3) yes C35 . C36 . 1.375(3) yes C35 . C34 . 1.379(3) yes C32 . C33 . 1.385(3) yes C32 . C37 . 1.380(3) yes C48 . C47 . 1.385(3) yes C47 . C46 . 1.378(3) yes C21 . C22 . 1.377(3) yes C21 . C20 . 1.378(3) yes C15 . H151 . 0.982 no C15 . H152 . 0.980 no C15 . H153 . 0.977 no C22 . C23 . 1.382(3) yes C3 . H31 . 0.990 no C3 . H32 . 0.988 no C3 . C4 . 1.517(4) yes C45 . C46 . 1.378(3) yes C45 . C44 . 1.381(3) yes C9 . H91 . 0.980 no C9 . H92 . 0.980 no C9 . H93 . 0.980 no C7 . H71 . 0.979 no C7 . H72 . 0.980 no C7 . H73 . 0.979 no C14 . H141 . 0.980 no C14 . H142 . 0.979 no C14 . H143 . 0.981 no C33 . C34 . 1.384(3) yes C36 . C37 . 1.383(3) yes C23 . C18 . 1.386(3) yes C20 . C19 . 1.380(3) yes C12 . H121 . 0.989 no C12 . H122 . 0.990 no C12 . C11 . 1.523(3) yes C18 . C19 . 1.385(3) yes C16 . H161 . 0.979 no C16 . H162 . 0.982 no C16 . H163 . 0.980 no C8 . H81 . 0.978 no C8 . H82 . 0.982 no C8 . H83 . 0.979 no C17 . H171 . 0.980 no C17 . H172 . 0.980 no C17 . H173 . 0.979 no C11 . H111 . 0.989 no C11 . H112 . 0.991 no C6 . H61 . 0.981 no C6 . H62 . 0.980 no C6 . H63 . 0.979 no C4 . H41 . 0.991 no C4 . H42 . 0.988 no