#------------------------------------------------------------------------------ #$Date: 2024-06-18 01:14:09 +0300 (Tue, 18 Jun 2024) $ #$Revision: 292430 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/19/1571914.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_1571914 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 'C48 H32 Al2 Cr F30 N4 P4, C6 H6' _chemical_formula_sum 'C54 H38 Al2 Cr F30 N4 P4' _chemical_formula_weight 1542.73 _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 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 90 _cell_angle_beta 98.8840(10) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 20.2615(2) _cell_length_b 25.2623(2) _cell_length_c 24.4599(2) _cell_measurement_reflns_used 71274 _cell_measurement_temperature 100 _cell_measurement_theta_max 78.20 _cell_measurement_theta_min 2.82 _cell_volume 12369.65(19) _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 0.985 _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 0.121 _diffrn_reflns_av_unetI/netI 0.107 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_number 225512 _diffrn_reflns_theta_full 78.262 _diffrn_reflns_theta_max 80.682 _diffrn_reflns_theta_min 2.640 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'PhotonJet (Cu) X-ray Source' _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 3.995 _exptl_absorpt_correction_T_max 0.89 _exptl_absorpt_correction_T_min 0.68 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.42.102a (Rigaku OD, 2023) ; _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.657 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description platelet _exptl_crystal_F_000 6160 _exptl_crystal_size_max 0.150 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.030 _refine_diff_density_max 1.85 _refine_diff_density_min -1.55 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 1.0008 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_parameters 1729 _refine_ls_number_reflns 21083 _refine_ls_number_restraints 18 _refine_ls_R_factor_all 0.0925 _refine_ls_R_factor_gt 0.0824 _refine_ls_shift/su_max 0.0135242 _refine_ls_shift/su_mean 0.0000400 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; Method= Modified Sheldrick w=1/[\s^2^(F^2^) + ( 0.12P)^2^ +61.90P] ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.2323 _refine_ls_wR_factor_gt 0.2248 _refine_ls_wR_factor_ref 0.2323 _reflns_limit_h_max 25 _reflns_limit_h_min -25 _reflns_limit_k_max 32 _reflns_limit_k_min 0 _reflns_limit_l_max 31 _reflns_limit_l_min 0 _reflns_number_gt 17417 _reflns_number_total 26758 _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 0.0925 _oxford_refine_ls_scale 0.4424(7) _oxford_reflns_number_all 21083 _iucr_refine_instructions_details ; # # Punched on 20/10/23 at 15:18:41 # #LIST 12 BLOCK SCALE X'S U'S END # # Punched on 20/10/23 at 15:18:41 # #LIST 16 NO REM HREST START (DO NOT REMOVE THIS LINE) REM HREST END (DO NOT REMOVE THIS LINE) U(IJ) 0.0, 0.001 = P(71) TO P(72) U(IJ) 0.0, 0.001 = P(41) TO P(42) UQISO 0.00010 C(189) END ; _cod_data_source_file d4sc02713b2.cif _cod_data_source_block 20231019LeonN _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_sg_symbol_H-M 'P 1 21/n 1 ' _cod_database_code 1571914 _oxford_refine_reflns_threshold_expression I>-3.0\s(I) _oxford_refine_ls_r_factor_all 0.0925 _oxford_refine_ls_wr_factor_all 0.2323 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x+1/2,y+1/2,-z+1/2 x+1/2,-y+1/2,z+1/2 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 C4 C 0.3543(4) 0.0598(3) 0.2768(3) 0.0544 1.0000 Uani . . . . . . H41 H 0.3996 0.0531 0.2679 0.0615 1.0000 Uiso . . . . . . H42 H 0.3423 0.0302 0.3000 0.0615 1.0000 Uiso . . . . . . C5 C 0.3017(6) 0.0652(4) 0.2225(4) 0.0847 1.0000 Uani . . . . . . H51 H 0.2948 0.0299 0.2050 0.1024 1.0000 Uiso . . . . . . H52 H 0.3203 0.0889 0.1964 0.1024 1.0000 Uiso . . . . . . C6 C 0.3932(3) 0.1086(3) 0.3833(3) 0.0520 1.0000 Uani . . . . . . H61 H 0.4024 0.1420 0.4035 0.0751 1.0000 Uiso . . . . . . H62 H 0.4354 0.0899 0.3819 0.0751 1.0000 Uiso . . . . . . H63 H 0.3640 0.0865 0.4022 0.0751 1.0000 Uiso . . . . . . C7 C 0.4169(4) 0.1609(3) 0.2868(4) 0.0719 1.0000 Uani . . . . . . H71 H 0.3972 0.1776 0.2517 0.1043 1.0000 Uiso . . . . . . H72 H 0.4534 0.1378 0.2806 0.1043 1.0000 Uiso . . . . . . H73 H 0.4335 0.1886 0.3135 0.1043 1.0000 Uiso . . . . . . C8 C 0.2927(3) 0.8027(2) 0.5239(2) 0.0321 1.0000 Uani . . . . . . C9 C 0.3394(3) 0.8190(3) 0.5676(2) 0.0423 1.0000 Uani . . . . . . C10 C 0.4051(3) 0.8285(3) 0.5647(3) 0.0580 1.0000 Uani . . . . . . C11 C 0.4280(3) 0.8218(3) 0.5151(3) 0.0532 1.0000 Uani . . . . . . C12 C 0.3833(3) 0.8071(3) 0.4693(3) 0.0433 1.0000 Uani . . . . . . C13 C 0.3182(3) 0.7972(2) 0.4752(2) 0.0349 1.0000 Uani . . . . . . C22 C 0.1383(3) 0.7580(2) 0.4730(2) 0.0341 1.0000 Uani . . . . . . C23 C 0.1453(3) 0.7066(3) 0.4573(3) 0.0443 1.0000 Uani . . . . . . C24 C 0.1037(3) 0.6834(3) 0.4138(3) 0.0463 1.0000 Uani . . . . . . C25 C 0.0528(3) 0.7112(2) 0.3846(2) 0.0381 1.0000 Uani . . . . . . C26 C 0.0443(3) 0.7628(2) 0.3982(2) 0.0380 1.0000 Uani . . . . . . C27 C 0.0864(3) 0.7849(2) 0.4419(2) 0.0343 1.0000 Uani . . . . . . C33 C 0.1608(3) 0.8506(2) 0.5734(2) 0.0336 1.0000 Uani . . . . . . C34 C 0.1922(3) 0.8982(2) 0.5882(2) 0.0400 1.0000 Uani . . . . . . C35 C 0.1709(4) 0.9341(2) 0.6237(3) 0.0451 1.0000 Uani . . . . . . C36 C 0.1135(3) 0.9242(3) 0.6453(3) 0.0457 1.0000 Uani . . . . . . C37 C 0.0781(3) 0.8788(3) 0.6305(3) 0.0465 1.0000 Uani . . . . . . C38 C 0.1032(3) 0.8435(3) 0.5954(3) 0.0425 1.0000 Uani . . . . . . C45 C 0.1306(5) 0.2585(3) 0.2676(4) 0.0786 1.0000 Uani . . . . . . H451 H 0.0832 0.2669 0.2529 0.0923 1.0000 Uiso . . . . . . H452 H 0.1481 0.2865 0.2943 0.0923 1.0000 Uiso . . . . . . C46 C 0.1772(6) 0.2535(4) 0.2158(4) 0.0883 1.0000 Uani . . . . . . H461 H 0.1825 0.2887 0.1989 0.1042 1.0000 Uiso . . . . . . H462 H 0.1546 0.2298 0.1858 0.1042 1.0000 Uiso . . . . . . C47 C 0.0685(3) 0.1576(3) 0.2609(3) 0.0508 1.0000 Uani . . . . . . H471 H 0.0813 0.1474 0.2252 0.0729 1.0000 Uiso . . . . . . H472 H 0.0287 0.1797 0.2548 0.0729 1.0000 Uiso . . . . . . H473 H 0.0593 0.1253 0.2810 0.0729 1.0000 Uiso . . . . . . C48 C 0.1082(3) 0.2024(3) 0.3672(3) 0.0556 1.0000 Uani . . . . . . H481 H 0.1012 0.1678 0.3835 0.0800 1.0000 Uiso . . . . . . H482 H 0.0662 0.2223 0.3620 0.0800 1.0000 Uiso . . . . . . H483 H 0.1420 0.2221 0.3924 0.0800 1.0000 Uiso . . . . . . C49 C 0.2051(3) 0.5205(2) 0.5080(2) 0.0320 1.0000 Uani . . . . . . C50 C 0.1899(3) 0.5287(2) 0.4518(2) 0.0360 1.0000 Uani . . . . . . C51 C 0.1299(3) 0.5141(2) 0.4200(2) 0.0396 1.0000 Uani . . . . . . C52 C 0.0824(3) 0.4896(3) 0.4447(3) 0.0485 1.0000 Uani . . . . . . C53 C 0.0942(3) 0.4805(3) 0.5004(3) 0.0506 1.0000 Uani . . . . . . C54 C 0.1546(3) 0.4972(2) 0.5311(2) 0.0397 1.0000 Uani . . . . . . C63 C 0.3605(3) 0.5642(2) 0.5089(2) 0.0296 1.0000 Uani . . . . . . C64 C 0.3714(3) 0.6163(2) 0.4961(3) 0.0413 1.0000 Uani . . . . . . C65 C 0.4152(3) 0.6326(2) 0.4621(3) 0.0459 1.0000 Uani . . . . . . C66 C 0.4516(3) 0.5950(3) 0.4387(2) 0.0414 1.0000 Uani . . . . . . C67 C 0.4438(3) 0.5429(2) 0.4499(2) 0.0346 1.0000 Uani . . . . . . C68 C 0.3992(3) 0.5292(2) 0.4848(2) 0.0310 1.0000 Uani . . . . . . C74 C 0.3311(3) 0.4775(2) 0.6020(2) 0.0302 1.0000 Uani . . . . . . C75 C 0.3068(3) 0.4267(2) 0.6029(2) 0.0367 1.0000 Uani . . . . . . C76 C 0.3344(3) 0.3883(2) 0.6386(3) 0.0466 1.0000 Uani . . . . . . C77 C 0.3911(3) 0.3995(3) 0.6750(3) 0.0498 1.0000 Uani . . . . . . C78 C 0.4196(3) 0.4491(3) 0.6758(3) 0.0408 1.0000 Uani . . . . . . C79 C 0.3888(3) 0.4863(2) 0.6399(2) 0.0328 1.0000 Uani . . . . . . C85 C 0.2177(3) 0.2920(2) 0.4860(2) 0.0331 1.0000 Uani . . . . . . C86 C 0.1962(3) 0.2809(2) 0.5363(2) 0.0376 1.0000 Uani . . . . . . C87 C 0.1372(3) 0.2960(2) 0.5505(2) 0.0425 1.0000 Uani . . . . . . C88 C 0.0935(3) 0.3236(3) 0.5128(3) 0.0497 1.0000 Uani . . . . . . C89 C 0.1108(3) 0.3352(3) 0.4621(3) 0.0500 1.0000 Uani . . . . . . C90 C 0.1713(3) 0.3184(2) 0.4496(2) 0.0377 1.0000 Uani . . . . . . C99 C 0.3677(3) 0.2395(2) 0.5254(2) 0.0312 1.0000 Uani . . . . . . C100 C 0.3725(3) 0.1855(2) 0.5357(2) 0.0413 1.0000 Uani . . . . . . C101 C 0.4147(4) 0.1642(3) 0.5800(3) 0.0506 1.0000 Uani . . . . . . C102 C 0.4538(3) 0.1976(3) 0.6158(2) 0.0470 1.0000 Uani . . . . . . C103 C 0.4509(3) 0.2506(3) 0.6076(3) 0.0477 1.0000 Uani . . . . . . C104 C 0.4079(3) 0.2697(2) 0.5637(2) 0.0396 1.0000 Uani . . . . . . C110 C 0.3483(3) 0.3335(2) 0.4287(2) 0.0331 1.0000 Uani . . . . . . C111 C 0.3255(3) 0.3849(2) 0.4216(2) 0.0365 1.0000 Uani . . . . . . C112 C 0.3498(3) 0.4211(2) 0.3879(3) 0.0414 1.0000 Uani . . . . . . C113 C 0.4009(3) 0.4077(3) 0.3599(3) 0.0449 1.0000 Uani . . . . . . C114 C 0.4269(3) 0.3577(3) 0.3662(3) 0.0473 1.0000 Uani . . . . . . C115 C 0.4005(3) 0.3227(2) 0.3998(3) 0.0404 1.0000 Uani . . . . . . C123 C 0.1008(5) 0.5719(3) 0.6871(4) 0.0768 1.0000 Uani . . . . . . H121 H 0.0528 0.5679 0.6889 0.0897 1.0000 Uiso . . . . . . H122 H 0.1155 0.5419 0.6655 0.0897 1.0000 Uiso . . . . . . C124 C 0.1452(7) 0.5729(4) 0.7506(5) 0.1072 1.0000 Uani . . . . . . H1213 H 0.1441 0.5374 0.7679 0.1270 1.0000 Uiso . . . . . . H1214 H 0.1243 0.5982 0.7739 0.1270 1.0000 Uiso . . . . . . C125 C 0.0963(3) 0.6269(3) 0.5844(3) 0.0477 1.0000 Uani . . . . . . H123 H 0.0948 0.6619 0.5664 0.0684 1.0000 Uiso . . . . . . H124 H 0.0519 0.6105 0.5763 0.0684 1.0000 Uiso . . . . . . H125 H 0.1290 0.6046 0.5699 0.0684 1.0000 Uiso . . . . . . C126 C 0.0531(4) 0.6780(3) 0.6767(4) 0.0634 1.0000 Uani . . . . . . H126 H 0.0621 0.6858 0.7164 0.0931 1.0000 Uiso . . . . . . H127 H 0.0099 0.6603 0.6677 0.0931 1.0000 Uiso . . . . . . H128 H 0.0525 0.7112 0.6558 0.0931 1.0000 Uiso . . . . . . C128 C 0.3496(4) 0.7516(3) 0.7504(3) 0.0585 1.0000 Uani . . . . . . H129 H 0.3945 0.7545 0.7723 0.0685 1.0000 Uiso . . . . . . H1210 H 0.3418 0.7825 0.7253 0.0685 1.0000 Uiso . . . . . . C129 C 0.2963(5) 0.7481(4) 0.7874(3) 0.0805 1.0000 Uani . . . . . . H1211 H 0.2926 0.7835 0.8054 0.0921 1.0000 Uiso . . . . . . H1212 H 0.3101 0.7223 0.8173 0.0921 1.0000 Uiso . . . . . . C130 C 0.3837(3) 0.7032(3) 0.6499(4) 0.0660 1.0000 Uani . . . . . . H134 H 0.3925 0.6696 0.6322 0.0941 1.0000 Uiso . . . . . . H135 H 0.4256 0.7219 0.6616 0.0941 1.0000 Uiso . . . . . . H136 H 0.3542 0.7251 0.6231 0.0941 1.0000 Uiso . . . . . . C131 C 0.4010(5) 0.6466(4) 0.7492(4) 0.0898 1.0000 Uani . . . . . . H131 H 0.3816 0.6338 0.7821 0.1342 1.0000 Uiso . . . . . . H132 H 0.4423 0.6652 0.7622 0.1342 1.0000 Uiso . . . . . . H133 H 0.4090 0.6160 0.7270 0.1342 1.0000 Uiso . . . . . . C136 C 0.1015(3) 0.0201(2) 0.5172(2) 0.0359 1.0000 Uani . . . . . . C137 C 0.1439(3) 0.0535(2) 0.4944(2) 0.0373 1.0000 Uani . . . . . . C138 C 0.1460(4) 0.1039(3) 0.5150(3) 0.0523 1.0000 Uani . . . . . . C139 C 0.1086(4) 0.1212(3) 0.5537(3) 0.0578 1.0000 Uani . . . . . . C140 C 0.0665(3) 0.0864(3) 0.5742(3) 0.0488 1.0000 Uani . . . . . . C141 C 0.0623(3) 0.0357(2) 0.5559(2) 0.0378 1.0000 Uani . . . . . . C147 C 0.0678(3) -0.0543(3) 0.3190(3) 0.0417 1.0000 Uani . . . . . . C148 C 0.0930(3) -0.1049(3) 0.3184(3) 0.0463 1.0000 Uani . . . . . . C149 C 0.1472(3) -0.1189(2) 0.3552(3) 0.0463 1.0000 Uani . . . . . . C150 C 0.1775(3) -0.0820(2) 0.3925(2) 0.0405 1.0000 Uani . . . . . . C151 C 0.1566(3) -0.0303(2) 0.3942(2) 0.0353 1.0000 Uani . . . . . . C152 C 0.1007(3) -0.0186(2) 0.3564(2) 0.0375 1.0000 Uani . . . . . . C158 C 0.3812(4) -0.0045(3) 0.5567(3) 0.0636 1.0000 Uani . . . . . . C159 C 0.4209(4) -0.0288(4) 0.5239(4) 0.0728 1.0000 Uani . . . . . . C160 C 0.3996(4) -0.0347(4) 0.4684(4) 0.0696 1.0000 Uani . . . . . . C161 C 0.3374(3) -0.0164(3) 0.4474(3) 0.0512 1.0000 Uani . . . . . . C162 C 0.2942(3) 0.0075(2) 0.4781(2) 0.0413 1.0000 Uani . . . . . . C163 C 0.3190(4) 0.0134(3) 0.5338(3) 0.0485 1.0000 Uani . . . . . . C171 C 0.1769(4) 0.0347(3) 0.2558(3) 0.0572 1.0000 Uani . . . . . . H171 H 0.2045 0.0157 0.2862 0.0821 1.0000 Uiso . . . . . . H1172 H 0.1668 0.0109 0.2239 0.0821 1.0000 Uiso . . . . . . H1173 H 0.1353 0.0461 0.2678 0.0821 1.0000 Uiso . . . . . . C172 C 0.1876(4) 0.4032(3) 0.2126(4) 0.0655 1.0000 Uani . . . . . . H172 H 0.2152 0.3978 0.1851 0.0742 1.0000 Uiso . . . . . . C173 C 0.1198(5) 0.4026(3) 0.1988(3) 0.0692 1.0000 Uani . . . . . . H173 H 0.1001 0.3977 0.1612 0.0788 1.0000 Uiso . . . . . . C174 C 0.0796(4) 0.4090(3) 0.2388(3) 0.0629 1.0000 Uani . . . . . . H1174 H 0.0323 0.4077 0.2296 0.0726 1.0000 Uiso . . . . . . C175 C 0.1089(5) 0.4174(3) 0.2938(3) 0.0678 1.0000 Uani . . . . . . H1175 H 0.0820 0.4225 0.3217 0.0768 1.0000 Uiso . . . . . . C176 C 0.1759(5) 0.4187(3) 0.3068(3) 0.0645 1.0000 Uani . . . . . . H1176 H 0.1960 0.4244 0.3442 0.0740 1.0000 Uiso . . . . . . C177 C 0.2164(4) 0.4120(3) 0.2670(4) 0.0653 1.0000 Uani . . . . . . H1177 H 0.2637 0.4131 0.2769 0.0740 1.0000 Uiso . . . . . . C178 C 0.3045(4) 0.2836(2) 0.2764(3) 0.0469 1.0000 Uani . . . . . . H174 H 0.2808 0.2959 0.3060 0.0667 1.0000 Uiso . . . . . . H175 H 0.3037 0.3112 0.2483 0.0667 1.0000 Uiso . . . . . . H176 H 0.3510 0.2755 0.2920 0.0667 1.0000 Uiso . . . . . . C179 C 0.2722(5) 0.5321(3) 0.7308(3) 0.0676 1.0000 Uani . . . . . . H177 H 0.2514 0.5231 0.6931 0.0954 1.0000 Uiso . . . . . . H178 H 0.2638 0.5040 0.7562 0.0954 1.0000 Uiso . . . . . . H179 H 0.3206 0.5363 0.7318 0.0954 1.0000 Uiso . . . . . . C180 C 0.0857(6) 0.4173(4) 0.6756(3) 0.0826 1.0000 Uani . . . . . . H180 H 0.0670 0.4160 0.6374 0.0965 1.0000 Uiso . . . . . . C181 C 0.0478(5) 0.4323(4) 0.7137(4) 0.0809 1.0000 Uani . . . . . . H1181 H 0.0021 0.4416 0.7016 0.0927 1.0000 Uiso . . . . . . C182 C 0.0732(5) 0.4351(4) 0.7689(4) 0.0818 1.0000 Uani . . . . . . H1182 H 0.0461 0.4466 0.7947 0.0929 1.0000 Uiso . . . . . . C183 C 0.1373(6) 0.4211(4) 0.7854(4) 0.0852 1.0000 Uani . . . . . . H1183 H 0.1550 0.4221 0.8237 0.0988 1.0000 Uiso . . . . . . C184 C 0.1773(6) 0.4053(4) 0.7472(6) 0.0977 1.0000 Uani . . . . . . H1184 H 0.2219 0.3960 0.7598 0.1123 1.0000 Uiso . . . . . . C185 C 0.1519(7) 0.4032(4) 0.6916(5) 0.0914 1.0000 Uani . . . . . . H1185 H 0.1797 0.3927 0.6659 0.1056 1.0000 Uiso . . . . . . C186 C 0.1834(4) 0.7913(3) 0.7194(3) 0.0576 1.0000 Uani . . . . . . H187 H 0.2090 0.8013 0.6902 0.0835 1.0000 Uiso . . . . . . H188 H 0.1881 0.8185 0.7481 0.0835 1.0000 Uiso . . . . . . H189 H 0.1362 0.7873 0.7036 0.0835 1.0000 Uiso . . . . . . C187 C 0.1682(5) 0.7219(3) 0.8054(3) 0.0773 1.0000 Uani . . . . . . H1810 H 0.1202 0.7254 0.7918 0.1103 1.0000 Uiso . . . . . . H1811 H 0.1818 0.7493 0.8334 0.1103 1.0000 Uiso . . . . . . H1812 H 0.1770 0.6869 0.8222 0.1103 1.0000 Uiso . . . . . . C188 C 0.2954(6) 0.2162(4) 0.1818(4) 0.0918 1.0000 Uani . . . . . . H181 H 0.3444 0.2155 0.1888 0.1418 1.0000 Uiso . . . . . . H182 H 0.2804 0.2459 0.1570 0.1418 1.0000 Uiso . . . . . . H183 H 0.2786 0.1830 0.1645 0.1418 1.0000 Uiso . . . . . . C189 C 0.1818(5) 0.1017(4) 0.1670(4) 0.0869 1.0000 Uani . . . . . . H184 H 0.1373 0.1152 0.1668 0.1303 1.0000 Uiso . . . . . . H185 H 0.1803 0.0677 0.1470 0.1303 1.0000 Uiso . . . . . . H186 H 0.2086 0.1270 0.1489 0.1303 1.0000 Uiso . . . . . . C190 C 0.2628(11) 0.5980(5) 0.8214(4) 0.1714 1.0000 Uani . . . . . . H191 H 0.3108 0.5933 0.8299 0.2375 1.0000 Uiso . . . . . . H192 H 0.2401 0.5703 0.8400 0.2375 1.0000 Uiso . . . . . . H193 H 0.2501 0.6328 0.8343 0.2375 1.0000 Uiso . . . . . . Al1 Al 0.30629(7) 0.27438(6) 0.46515(6) 0.0288 1.0000 Uani . . . . . . Al2 Al 0.20198(8) 0.02653(7) 0.44271(7) 0.0335 1.0000 Uani . . . . . . Al3 Al 0.29365(8) 0.53646(6) 0.55300(6) 0.0277 1.0000 Uani . . . . . . Al4 Al 0.19903(8) 0.79058(6) 0.53551(6) 0.0304 1.0000 Uani . . . . . . Cr1 Cr 0.24534(4) 0.15765(3) 0.31004(3) 0.0253 1.0000 Uani . . . . . . Cr2 Cr 0.23152(5) 0.66199(3) 0.68366(3) 0.0294 1.0000 Uani . . . . . . F17 F 0.32033(17) 0.82523(17) 0.61848(14) 0.0528 1.0000 Uani . . . . . . F18 F 0.4493(2) 0.8424(3) 0.6102(2) 0.0913 1.0000 Uani . . . . . . F19 F 0.27693(17) 0.78151(16) 0.42906(13) 0.0480 1.0000 Uani . . . . . . F20 F 0.40481(19) 0.80106(17) 0.42031(15) 0.0542 1.0000 Uani . . . . . . F21 F 0.4924(2) 0.8305(2) 0.5112(2) 0.0795 1.0000 Uani . . . . . . F28 F 0.1963(2) 0.67803(17) 0.48404(17) 0.0645 1.0000 Uani . . . . . . F29 F 0.1144(3) 0.63278(17) 0.39907(18) 0.0735 1.0000 Uani . . . . . . F30 F 0.0745(2) 0.83650(14) 0.45372(16) 0.0553 1.0000 Uani . . . . . . F31 F -0.00543(19) 0.79083(17) 0.36806(16) 0.0596 1.0000 Uani . . . . . . F32 F 0.01300(18) 0.68919(16) 0.34130(15) 0.0530 1.0000 Uani . . . . . . F39 F 0.2490(2) 0.91105(15) 0.56790(17) 0.0572 1.0000 Uani . . . . . . F40 F 0.2045(2) 0.97951(16) 0.63752(18) 0.0674 1.0000 Uani . . . . . . F41 F 0.06742(17) 0.79857(15) 0.58357(17) 0.0549 1.0000 Uani . . . . . . F42 F 0.0219(2) 0.86920(19) 0.6505(2) 0.0705 1.0000 Uani . . . . . . F43 F 0.0921(2) 0.95902(16) 0.68019(16) 0.0599 1.0000 Uani . . . . . . F58 F 0.23361(16) 0.55283(15) 0.42351(13) 0.0446 1.0000 Uani . . . . . . F59 F 0.11641(19) 0.52457(16) 0.36504(14) 0.0529 1.0000 Uani . . . . . . F60 F 0.16374(19) 0.48945(15) 0.58637(14) 0.0502 1.0000 Uani . . . . . . F61 F 0.0482(2) 0.45573(18) 0.5251(2) 0.0689 1.0000 Uani . . . . . . F62 F 0.02459(19) 0.47443(18) 0.41440(19) 0.0665 1.0000 Uani . . . . . . F69 F 0.3356(2) 0.65468(14) 0.51695(18) 0.0609 1.0000 Uani . . . . . . F70 F 0.4229(3) 0.68424(16) 0.4501(2) 0.0740 1.0000 Uani . . . . . . F71 F 0.39340(18) 0.47627(12) 0.49442(14) 0.0442 1.0000 Uani . . . . . . F72 F 0.47916(18) 0.50604(15) 0.42674(15) 0.0490 1.0000 Uani . . . . . . F73 F 0.49306(19) 0.60958(16) 0.40328(16) 0.0565 1.0000 Uani . . . . . . F80 F 0.25154(18) 0.41231(13) 0.56612(14) 0.0449 1.0000 Uani . . . . . . F81 F 0.3071(2) 0.33956(15) 0.6379(2) 0.0706 1.0000 Uani . . . . . . F82 F 0.41717(17) 0.53556(13) 0.64256(15) 0.0438 1.0000 Uani . . . . . . F83 F 0.47618(18) 0.45923(17) 0.71025(17) 0.0598 1.0000 Uani . . . . . . F84 F 0.4194(2) 0.36208(18) 0.7098(2) 0.0765 1.0000 Uani . . . . . . F94 F 0.23807(18) 0.25353(16) 0.57592(14) 0.0495 1.0000 Uani . . . . . . F95 F 0.1201(2) 0.28448(17) 0.60032(16) 0.0595 1.0000 Uani . . . . . . F96 F 0.18495(16) 0.32865(14) 0.39810(14) 0.0436 1.0000 Uani . . . . . . F97 F 0.0684(2) 0.36243(19) 0.42470(19) 0.0685 1.0000 Uani . . . . . . F98 F 0.0341(2) 0.33866(18) 0.5254(2) 0.0678 1.0000 Uani . . . . . . F105 F 0.3354(2) 0.15152(15) 0.50146(17) 0.0668 1.0000 Uani . . . . . . F106 F 0.4180(3) 0.11102(18) 0.5884(2) 0.0827 1.0000 Uani . . . . . . F107 F 0.4057(2) 0.32307(15) 0.55797(17) 0.0683 1.0000 Uani . . . . . . F108 F 0.4896(2) 0.2814(2) 0.64394(18) 0.0787 1.0000 Uani . . . . . . F109 F 0.4940(2) 0.1764(2) 0.65964(16) 0.0673 1.0000 Uani . . . . . . F116 F 0.27588(18) 0.40160(13) 0.44864(14) 0.0449 1.0000 Uani . . . . . . F117 F 0.32407(19) 0.47040(13) 0.38170(16) 0.0513 1.0000 Uani . . . . . . F118 F 0.42730(17) 0.27266(15) 0.40320(17) 0.0526 1.0000 Uani . . . . . . F119 F 0.4766(2) 0.34312(19) 0.33816(19) 0.0681 1.0000 Uani . . . . . . F120 F 0.42421(19) 0.44233(16) 0.32593(16) 0.0557 1.0000 Uani . . . . . . F142 F 0.09635(19) -0.03160(13) 0.50178(14) 0.0470 1.0000 Uani . . . . . . F143 F 0.1877(3) 0.13950(17) 0.4965(2) 0.0786 1.0000 Uani . . . . . . F144 F 0.0319(2) 0.10184(16) 0.61399(17) 0.0587 1.0000 Uani . . . . . . F145 F 0.02165(18) 0.00114(15) 0.57637(15) 0.0516 1.0000 Uani . . . . . . F146 F 0.1155(3) 0.17082(18) 0.5737(2) 0.0843 1.0000 Uani . . . . . . F153 F 0.01319(19) -0.04128(16) 0.28376(18) 0.0592 1.0000 Uani . . . . . . F154 F 0.0633(2) -0.14089(16) 0.28206(18) 0.0632 1.0000 Uani . . . . . . F155 F 0.2312(2) -0.09909(15) 0.42930(16) 0.0566 1.0000 Uani . . . . . . F156 F 0.07512(16) 0.03131(13) 0.35467(15) 0.0445 1.0000 Uani . . . . . . F157 F 0.1706(2) -0.16907(15) 0.35511(17) 0.0608 1.0000 Uani . . . . . . F164 F 0.4030(3) 0.0013(2) 0.61171(18) 0.0822 1.0000 Uani . . . . . . F165 F 0.4822(3) -0.0464(3) 0.5463(3) 0.1047 1.0000 Uani . . . . . . F166 F 0.31797(19) -0.02272(18) 0.39198(16) 0.0590 1.0000 Uani . . . . . . F167 F 0.2812(2) 0.03704(18) 0.56742(15) 0.0617 1.0000 Uani . . . . . . F168 F 0.4398(3) -0.0582(3) 0.4365(2) 0.1033 1.0000 Uani . . . . . . N1 N 0.2724(2) 0.20097(16) 0.36678(17) 0.0252 1.0000 Uani . . . . . . N2 N 0.2889(2) 0.22629(19) 0.40560(17) 0.0325 1.0000 Uani . . . . . . N3 N 0.2253(2) 0.10951(16) 0.35816(17) 0.0272 1.0000 Uani . . . . . . N4 N 0.2122(2) 0.08073(19) 0.39141(19) 0.0350 1.0000 Uani . . . . . . N5 N 0.2590(2) 0.61615(16) 0.63662(18) 0.0288 1.0000 Uani . . . . . . N6 N 0.2770(2) 0.58892(18) 0.60365(18) 0.0343 1.0000 Uani . . . . . . N7 N 0.2179(2) 0.70978(17) 0.63004(18) 0.0288 1.0000 Uani . . . . . . N8 N 0.2071(2) 0.73885(18) 0.59295(18) 0.0321 1.0000 Uani . . . . . . P1 P 0.13678(7) 0.19349(6) 0.30112(7) 0.0388 1.0000 Uani . . . . . . P2 P 0.26462(11) 0.22460(7) 0.24538(7) 0.0555 1.0000 Uani . . . . . . P3 P 0.35275(7) 0.12232(6) 0.31383(6) 0.0369 1.0000 Uani . . . . . . P41 P 0.22207(14) 0.09154(8) 0.23678(9) 0.0370 0.7000 Uani . U . . . . P42 P 0.1874(3) 0.1081(2) 0.2359(2) 0.0364 0.3000 Uani . U . . . . P5 P 0.11935(8) 0.63474(7) 0.65827(7) 0.0437 1.0000 Uani . . . . . . P6 P 0.23782(14) 0.59321(7) 0.75129(8) 0.0685 1.0000 Uani . . . . . . P8 P 0.34256(8) 0.68996(7) 0.71008(7) 0.0488 1.0000 Uani . . . . . . P71 P 0.21465(13) 0.72952(8) 0.74920(9) 0.0385 0.7000 Uani . U . . . . P72 P 0.1753(3) 0.7189(2) 0.7396(2) 0.0404 0.3000 Uani . U . . . . 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 C4 0.061(4) 0.042(4) 0.064(4) -0.007(3) 0.021(4) 0.008(3) C5 0.122(8) 0.065(5) 0.074(6) -0.009(4) 0.039(6) -0.007(5) C6 0.028(3) 0.069(5) 0.057(4) 0.006(3) -0.001(3) 0.008(3) C7 0.071(5) 0.072(5) 0.081(6) -0.005(4) 0.037(5) -0.015(4) C8 0.033(3) 0.034(3) 0.029(3) 0.000(2) 0.003(2) 0.000(2) C9 0.041(3) 0.054(4) 0.034(3) -0.012(3) 0.015(3) -0.015(3) C10 0.041(4) 0.084(5) 0.049(4) -0.026(4) 0.005(3) -0.025(4) C11 0.035(3) 0.073(5) 0.055(4) -0.011(3) 0.018(3) -0.016(3) C12 0.045(3) 0.049(4) 0.039(3) 0.001(3) 0.017(3) 0.004(3) C13 0.036(3) 0.039(3) 0.030(3) 0.001(2) 0.007(2) 0.001(2) C22 0.027(3) 0.048(3) 0.027(3) 0.001(2) 0.003(2) 0.000(2) C23 0.044(3) 0.050(4) 0.039(3) -0.006(3) 0.006(3) 0.012(3) C24 0.055(4) 0.049(4) 0.035(3) -0.016(3) 0.006(3) 0.002(3) C25 0.035(3) 0.044(3) 0.035(3) -0.010(3) 0.005(2) -0.006(3) C26 0.028(3) 0.051(4) 0.032(3) 0.001(3) -0.004(2) 0.001(2) C27 0.032(3) 0.033(3) 0.037(3) -0.004(2) 0.001(2) -0.005(2) C33 0.035(3) 0.034(3) 0.031(3) -0.000(2) 0.001(2) 0.004(2) C34 0.043(3) 0.045(3) 0.034(3) 0.004(3) 0.013(3) 0.003(3) C35 0.065(4) 0.032(3) 0.039(3) -0.004(3) 0.009(3) -0.005(3) C36 0.047(4) 0.053(4) 0.038(3) -0.004(3) 0.011(3) 0.016(3) C37 0.034(3) 0.052(4) 0.055(4) -0.001(3) 0.012(3) 0.005(3) C38 0.032(3) 0.052(4) 0.044(3) -0.005(3) 0.006(3) 0.005(3) C45 0.083(6) 0.045(4) 0.092(6) 0.010(4) -0.034(5) 0.002(4) C46 0.123(8) 0.059(5) 0.070(6) 0.012(4) -0.025(6) 0.012(5) C47 0.048(4) 0.059(4) 0.043(4) -0.011(3) 0.001(3) -0.007(3) C48 0.030(3) 0.067(5) 0.068(4) -0.030(4) 0.000(3) 0.005(3) C49 0.037(3) 0.028(3) 0.031(3) -0.007(2) 0.006(2) -0.000(2) C50 0.032(3) 0.039(3) 0.038(3) -0.001(2) 0.007(2) 0.002(2) C51 0.044(3) 0.040(3) 0.034(3) -0.011(2) 0.002(2) 0.003(3) C52 0.039(3) 0.046(4) 0.059(4) -0.007(3) 0.002(3) -0.004(3) C53 0.043(4) 0.044(4) 0.069(5) 0.008(3) 0.022(3) -0.007(3) C54 0.039(3) 0.040(3) 0.042(3) 0.001(3) 0.014(3) 0.001(3) C63 0.027(3) 0.032(3) 0.028(3) 0.001(2) 0.000(2) 0.001(2) C64 0.046(3) 0.033(3) 0.047(3) 0.001(3) 0.015(3) 0.007(3) C65 0.059(4) 0.027(3) 0.055(4) 0.011(3) 0.021(3) -0.000(3) C66 0.039(3) 0.049(4) 0.038(3) 0.003(3) 0.013(3) -0.010(3) C67 0.033(3) 0.038(3) 0.033(3) -0.003(2) 0.005(2) 0.003(2) C68 0.034(3) 0.027(3) 0.031(3) -0.001(2) 0.003(2) -0.002(2) C74 0.039(3) 0.025(3) 0.027(3) -0.003(2) 0.008(2) 0.002(2) C75 0.044(3) 0.030(3) 0.036(3) 0.002(2) 0.007(2) -0.003(2) C76 0.047(4) 0.031(3) 0.061(4) 0.018(3) 0.009(3) -0.002(3) C77 0.042(3) 0.046(4) 0.060(4) 0.025(3) 0.007(3) 0.011(3) C78 0.031(3) 0.049(4) 0.042(3) 0.010(3) 0.002(2) 0.009(3) C79 0.033(3) 0.031(3) 0.034(3) -0.001(2) 0.008(2) -0.001(2) C85 0.031(3) 0.031(3) 0.037(3) -0.006(2) 0.006(2) -0.007(2) C86 0.039(3) 0.039(3) 0.033(3) -0.001(2) 0.002(2) -0.005(2) C87 0.050(4) 0.044(3) 0.039(3) -0.001(3) 0.022(3) -0.004(3) C88 0.040(3) 0.051(4) 0.062(4) 0.003(3) 0.019(3) 0.007(3) C89 0.043(4) 0.050(4) 0.057(4) 0.012(3) 0.009(3) 0.009(3) C90 0.036(3) 0.037(3) 0.041(3) -0.001(2) 0.008(2) 0.002(2) C99 0.026(3) 0.040(3) 0.028(3) -0.000(2) 0.003(2) -0.005(2) C100 0.050(3) 0.045(3) 0.028(3) 0.000(2) 0.003(3) -0.004(3) C101 0.065(4) 0.045(4) 0.045(4) 0.013(3) 0.016(3) 0.009(3) C102 0.028(3) 0.084(5) 0.028(3) 0.016(3) 0.004(2) 0.007(3) C103 0.033(3) 0.070(5) 0.038(3) 0.006(3) -0.001(3) -0.017(3) C104 0.031(3) 0.049(4) 0.035(3) 0.002(3) -0.005(2) -0.005(3) C110 0.027(3) 0.041(3) 0.030(3) -0.004(2) 0.000(2) -0.005(2) C111 0.037(3) 0.033(3) 0.040(3) -0.007(2) 0.009(2) -0.005(2) C112 0.046(3) 0.033(3) 0.046(3) -0.000(3) 0.007(3) -0.006(3) C113 0.040(3) 0.047(4) 0.047(3) 0.006(3) 0.006(3) -0.014(3) C114 0.029(3) 0.064(4) 0.050(4) 0.013(3) 0.011(3) 0.001(3) C115 0.033(3) 0.038(3) 0.049(3) 0.000(3) 0.004(3) 0.004(2) C123 0.095(7) 0.063(5) 0.084(6) 0.001(4) 0.049(5) -0.017(5) C124 0.164(11) 0.064(6) 0.113(9) 0.005(6) 0.083(9) -0.018(6) C125 0.032(3) 0.054(4) 0.057(4) -0.010(3) 0.007(3) -0.003(3) C126 0.049(4) 0.066(5) 0.081(5) -0.031(4) 0.027(4) -0.005(3) C128 0.049(4) 0.054(4) 0.070(5) -0.018(4) -0.002(3) -0.004(3) C129 0.107(7) 0.086(6) 0.045(4) -0.009(4) 0.001(4) 0.003(5) C130 0.032(3) 0.071(5) 0.096(6) -0.016(4) 0.013(4) -0.004(3) C131 0.103(7) 0.085(6) 0.070(6) -0.003(5) -0.024(5) 0.045(6) C136 0.040(3) 0.039(3) 0.029(3) 0.002(2) 0.005(2) 0.005(2) C137 0.036(3) 0.046(3) 0.031(3) -0.002(2) 0.008(2) 0.002(3) C138 0.060(4) 0.042(4) 0.061(4) -0.015(3) 0.032(3) -0.013(3) C139 0.066(5) 0.052(4) 0.063(4) -0.018(3) 0.033(4) -0.006(3) C140 0.049(4) 0.055(4) 0.047(4) -0.009(3) 0.024(3) -0.001(3) C141 0.032(3) 0.050(4) 0.033(3) 0.003(3) 0.008(2) 0.001(2) C147 0.036(3) 0.047(4) 0.043(3) 0.000(3) 0.007(3) 0.003(3) C148 0.054(4) 0.040(3) 0.047(4) -0.012(3) 0.015(3) -0.003(3) C149 0.062(4) 0.032(3) 0.048(4) 0.001(3) 0.019(3) 0.014(3) C150 0.048(3) 0.043(3) 0.032(3) 0.004(3) 0.010(3) 0.009(3) C151 0.043(3) 0.030(3) 0.035(3) 0.005(2) 0.014(2) 0.004(2) C152 0.037(3) 0.034(3) 0.044(3) 0.004(2) 0.016(3) 0.003(2) C158 0.077(5) 0.054(4) 0.053(4) 0.017(3) -0.012(4) -0.006(4) C159 0.065(5) 0.069(5) 0.080(6) 0.008(4) -0.005(4) 0.024(4) C160 0.058(5) 0.078(6) 0.072(5) -0.000(4) 0.008(4) 0.031(4) C161 0.049(4) 0.052(4) 0.052(4) 0.008(3) 0.006(3) 0.016(3) C162 0.050(3) 0.039(3) 0.038(3) 0.016(3) 0.015(3) 0.005(3) C163 0.060(4) 0.047(4) 0.038(3) 0.012(3) 0.006(3) -0.009(3) C171 0.092(6) 0.041(4) 0.042(4) -0.013(3) 0.018(4) -0.024(4) C172 0.077(6) 0.050(4) 0.075(5) 0.002(4) 0.031(4) -0.007(4) C173 0.084(6) 0.070(5) 0.057(5) -0.009(4) 0.021(4) -0.026(4) C174 0.058(4) 0.063(5) 0.068(5) -0.012(4) 0.011(4) -0.016(4) C175 0.082(6) 0.060(5) 0.067(5) -0.013(4) 0.028(4) -0.018(4) C176 0.090(6) 0.051(4) 0.052(4) -0.000(3) 0.008(4) -0.011(4) C177 0.072(5) 0.045(4) 0.080(6) 0.008(4) 0.015(4) 0.008(4) C178 0.060(4) 0.036(3) 0.044(3) 0.004(3) 0.008(3) -0.013(3) C179 0.124(7) 0.038(4) 0.045(4) 0.009(3) 0.026(4) 0.020(4) C180 0.110(8) 0.086(6) 0.052(5) 0.004(4) 0.013(5) -0.052(6) C181 0.079(6) 0.098(7) 0.065(5) 0.004(5) 0.012(5) -0.038(5) C182 0.086(7) 0.097(7) 0.063(5) 0.006(5) 0.014(5) -0.027(6) C183 0.122(9) 0.059(5) 0.072(6) 0.019(4) 0.007(6) -0.004(5) C184 0.088(7) 0.050(5) 0.148(11) 0.005(6) -0.007(7) 0.008(5) C185 0.121(9) 0.054(5) 0.108(8) -0.009(5) 0.048(7) -0.019(6) C186 0.093(6) 0.039(4) 0.042(4) -0.009(3) 0.016(4) 0.014(4) C187 0.136(8) 0.046(4) 0.066(5) -0.019(4) 0.066(5) -0.013(5) C188 0.147(10) 0.068(6) 0.067(6) 0.007(4) 0.035(6) -0.017(6) C189 0.08690(12) 0.08689(12) 0.08688(12) -0.00000(9) 0.01342(10) -0.00000(10) C190 0.39(3) 0.077(7) 0.052(6) 0.013(5) 0.040(10) 0.090(12) Al1 0.0272(8) 0.0319(8) 0.0262(7) -0.0035(6) 0.0007(6) -0.0043(6) Al2 0.0385(9) 0.0343(9) 0.0295(8) 0.0040(7) 0.0114(7) 0.0037(7) Al3 0.0310(8) 0.0265(8) 0.0259(7) -0.0008(6) 0.0056(6) 0.0006(6) Al4 0.0275(8) 0.0375(9) 0.0255(7) 0.0009(6) 0.0019(6) 0.0005(6) Cr1 0.0306(4) 0.0237(4) 0.0208(4) 0.0002(3) 0.0014(3) -0.0008(3) Cr2 0.0398(5) 0.0253(4) 0.0238(4) -0.0029(3) 0.0070(4) 0.0008(4) F17 0.0409(19) 0.082(3) 0.0358(18) -0.0161(18) 0.0079(15) -0.0152(18) F18 0.053(3) 0.158(5) 0.063(3) -0.043(3) 0.010(2) -0.043(3) F19 0.0401(18) 0.074(3) 0.0279(16) -0.0055(16) -0.0002(14) 0.0054(17) F20 0.052(2) 0.071(3) 0.045(2) 0.0004(18) 0.0252(17) 0.0042(19) F21 0.043(2) 0.124(4) 0.078(3) -0.027(3) 0.030(2) -0.027(2) F28 0.068(3) 0.063(3) 0.056(2) -0.011(2) -0.009(2) 0.033(2) F29 0.098(3) 0.053(2) 0.063(3) -0.025(2) -0.008(2) 0.021(2) F30 0.067(2) 0.039(2) 0.052(2) -0.0050(16) -0.0167(18) 0.0047(17) F31 0.052(2) 0.066(3) 0.052(2) -0.0099(19) -0.0199(18) 0.0112(19) F32 0.048(2) 0.066(2) 0.042(2) -0.0222(18) -0.0014(16) -0.0084(18) F39 0.070(3) 0.043(2) 0.067(2) -0.0108(18) 0.037(2) -0.0193(18) F40 0.090(3) 0.048(2) 0.071(3) -0.018(2) 0.033(2) -0.012(2) F41 0.0342(18) 0.056(2) 0.077(3) -0.019(2) 0.0145(17) -0.0120(16) F42 0.046(2) 0.085(3) 0.088(3) -0.016(3) 0.035(2) 0.004(2) F43 0.073(3) 0.059(2) 0.051(2) -0.0129(18) 0.0182(19) 0.017(2) F58 0.0400(18) 0.059(2) 0.0357(17) 0.0027(16) 0.0081(14) -0.0035(16) F59 0.060(2) 0.061(2) 0.0343(18) -0.0079(16) -0.0029(16) 0.0047(18) F60 0.058(2) 0.055(2) 0.043(2) 0.0066(16) 0.0233(17) -0.0008(17) F61 0.045(2) 0.078(3) 0.088(3) 0.015(2) 0.021(2) -0.018(2) F62 0.042(2) 0.071(3) 0.082(3) -0.009(2) -0.006(2) -0.0123(19) F69 0.082(3) 0.0339(19) 0.076(3) 0.0078(18) 0.044(2) 0.0146(18) F70 0.110(4) 0.037(2) 0.087(3) 0.010(2) 0.053(3) -0.005(2) F71 0.062(2) 0.0285(17) 0.0470(19) -0.0037(14) 0.0229(17) 0.0003(15) F72 0.048(2) 0.051(2) 0.053(2) -0.0066(17) 0.0239(17) 0.0069(16) F73 0.055(2) 0.063(2) 0.058(2) -0.0010(19) 0.0283(19) -0.0184(19) F80 0.052(2) 0.0324(17) 0.0468(19) -0.0026(14) -0.0036(16) -0.0095(15) F81 0.066(3) 0.037(2) 0.105(4) 0.029(2) 0.002(2) -0.0093(18) F82 0.0416(18) 0.0331(17) 0.054(2) -0.0025(15) -0.0016(15) -0.0041(14) F83 0.040(2) 0.071(3) 0.063(2) 0.012(2) -0.0103(18) 0.0023(18) F84 0.052(2) 0.070(3) 0.102(4) 0.055(3) -0.005(2) 0.006(2) F94 0.045(2) 0.069(2) 0.0335(18) 0.0055(16) 0.0045(15) -0.0011(18) F95 0.064(2) 0.069(3) 0.051(2) -0.0003(19) 0.0278(19) -0.003(2) F96 0.0357(17) 0.057(2) 0.0385(18) 0.0121(16) 0.0056(14) 0.0056(15) F97 0.045(2) 0.087(3) 0.074(3) 0.030(2) 0.010(2) 0.026(2) F98 0.049(2) 0.079(3) 0.083(3) 0.012(2) 0.032(2) 0.019(2) F105 0.101(3) 0.040(2) 0.052(2) 0.0008(17) -0.012(2) -0.013(2) F106 0.120(4) 0.056(3) 0.069(3) 0.019(2) 0.002(3) 0.016(3) F107 0.095(3) 0.043(2) 0.055(2) -0.0066(18) -0.026(2) -0.018(2) F108 0.076(3) 0.093(3) 0.053(2) 0.011(2) -0.033(2) -0.035(3) F109 0.053(2) 0.105(4) 0.042(2) 0.029(2) 0.0010(18) 0.016(2) F116 0.054(2) 0.0360(18) 0.050(2) -0.0056(15) 0.0219(16) 0.0019(15) F117 0.062(2) 0.0317(18) 0.060(2) 0.0048(16) 0.0092(18) -0.0001(16) F118 0.0401(19) 0.047(2) 0.073(3) 0.0126(18) 0.0166(18) 0.0134(16) F119 0.044(2) 0.085(3) 0.083(3) 0.022(2) 0.032(2) 0.015(2) F120 0.051(2) 0.056(2) 0.063(2) 0.0188(19) 0.0162(18) -0.0104(18) F142 0.061(2) 0.0379(19) 0.046(2) 0.0058(15) 0.0215(17) 0.0020(16) F143 0.103(4) 0.056(3) 0.092(3) -0.027(2) 0.066(3) -0.033(2) F144 0.064(2) 0.060(2) 0.060(2) -0.0123(19) 0.036(2) 0.0040(19) F145 0.053(2) 0.056(2) 0.052(2) 0.0052(17) 0.0254(17) -0.0016(17) F146 0.119(4) 0.053(3) 0.097(4) -0.031(2) 0.067(3) -0.019(3) F153 0.046(2) 0.056(2) 0.070(3) -0.004(2) -0.0055(19) 0.0010(18) F154 0.071(3) 0.051(2) 0.066(3) -0.019(2) 0.006(2) -0.005(2) F155 0.072(3) 0.044(2) 0.050(2) 0.0045(17) -0.0048(19) 0.0249(19) F156 0.0389(18) 0.0310(17) 0.064(2) -0.0010(15) 0.0083(16) 0.0072(14) F157 0.083(3) 0.038(2) 0.063(2) -0.0077(18) 0.013(2) 0.0129(19) F164 0.098(4) 0.086(3) 0.052(3) 0.023(2) -0.023(2) -0.006(3) F165 0.075(3) 0.116(5) 0.110(4) 0.006(4) -0.027(3) 0.047(3) F166 0.053(2) 0.078(3) 0.048(2) 0.0003(19) 0.0155(18) 0.022(2) F167 0.071(3) 0.081(3) 0.0332(19) 0.0004(19) 0.0094(18) -0.007(2) F168 0.067(3) 0.135(5) 0.105(4) -0.022(4) 0.003(3) 0.054(3) N1 0.023(2) 0.024(2) 0.027(2) 0.0028(18) 0.0017(17) 0.0011(16) N2 0.035(2) 0.040(3) 0.022(2) -0.003(2) 0.0014(18) -0.001(2) N3 0.030(2) 0.025(2) 0.026(2) -0.0028(18) 0.0026(17) 0.0057(17) N4 0.042(3) 0.033(2) 0.030(2) 0.000(2) 0.006(2) 0.001(2) N5 0.031(2) 0.024(2) 0.031(2) 0.0028(18) 0.0027(18) 0.0005(18) N6 0.045(3) 0.030(2) 0.029(2) -0.002(2) 0.011(2) 0.002(2) N7 0.029(2) 0.029(2) 0.030(2) -0.009(2) 0.0079(18) -0.0071(18) N8 0.034(2) 0.032(2) 0.030(2) -0.003(2) 0.0052(19) 0.0009(19) P1 0.0278(7) 0.0359(8) 0.0483(9) 0.0007(6) -0.0079(6) 0.0010(6) P2 0.1016(15) 0.0350(8) 0.0343(8) -0.0009(7) 0.0241(9) -0.0167(9) P3 0.0329(7) 0.0390(8) 0.0407(8) 0.0011(6) 0.0112(6) 0.0038(6) P41 0.0590(16) 0.0244(11) 0.0278(9) -0.0053(8) 0.0075(11) -0.0054(9) P42 0.0571(19) 0.0249(14) 0.0275(11) -0.0063(11) 0.0076(14) -0.0052(12) P5 0.0393(8) 0.0440(9) 0.0526(9) -0.0093(7) 0.0221(7) -0.0102(7) P6 0.137(2) 0.0355(9) 0.0400(9) 0.0034(7) 0.0365(11) 0.0083(10) P8 0.0412(9) 0.0441(9) 0.0534(10) -0.0101(7) -0.0166(7) 0.0084(7) P71 0.0540(14) 0.0293(10) 0.0354(11) -0.0073(8) 0.0171(11) -0.0064(10) P72 0.0546(17) 0.0319(13) 0.0370(13) -0.0098(11) 0.0141(14) -0.0037(14) 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' 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' 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' 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 H41 . C4 . H42 . 108.4 no H41 . C4 . C5 . 111.1 no H42 . C4 . C5 . 110.8 no H41 . C4 . P3 . 110.0 no H42 . C4 . P3 . 110.1 no C5 . C4 . P3 . 106.4(5) yes C4 . C5 . H51 . 108.7 no C4 . C5 . H52 . 108.7 no H51 . C5 . H52 . 107.8 no C4 . C5 . P41 . 111.9(6) yes H51 . C5 . P41 . 109.9 no H52 . C5 . P41 . 109.7 no H61 . C6 . H62 . 109.5 no H61 . C6 . H63 . 109.7 no H62 . C6 . H63 . 109.5 no H61 . C6 . P3 . 109.4 no H62 . C6 . P3 . 109.3 no H63 . C6 . P3 . 109.4 no H71 . C7 . H72 . 109.6 no H71 . C7 . H73 . 109.2 no H72 . C7 . H73 . 110.0 no H71 . C7 . P3 . 109.2 no H72 . C7 . P3 . 109.6 no H73 . C7 . P3 . 109.3 no C9 . C8 . C13 . 113.4(5) yes C9 . C8 . Al4 . 119.5(4) yes C13 . C8 . Al4 . 127.1(4) yes C8 . C9 . C10 . 124.8(5) yes C8 . C9 . F17 . 119.0(5) yes C10 . C9 . F17 . 116.2(5) yes C9 . C10 . C11 . 119.3(6) yes C9 . C10 . F18 . 121.8(6) yes C11 . C10 . F18 . 118.9(6) yes C10 . C11 . C12 . 118.8(6) yes C10 . C11 . F21 . 120.4(6) yes C12 . C11 . F21 . 120.8(6) yes C11 . C12 . C13 . 119.0(5) yes C11 . C12 . F20 . 119.4(5) yes C13 . C12 . F20 . 121.5(6) yes C8 . C13 . C12 . 124.6(5) yes C8 . C13 . F19 . 118.9(5) yes C12 . C13 . F19 . 116.4(5) yes C23 . C22 . C27 . 114.6(5) yes C23 . C22 . Al4 . 122.0(4) yes C27 . C22 . Al4 . 123.4(4) yes C22 . C23 . C24 . 122.7(6) yes C22 . C23 . F28 . 118.5(5) yes C24 . C23 . F28 . 118.7(6) yes C23 . C24 . C25 . 120.7(6) yes C23 . C24 . F29 . 120.0(6) yes C25 . C24 . F29 . 119.3(5) yes C24 . C25 . C26 . 118.8(5) yes C24 . C25 . F32 . 120.9(5) yes C26 . C25 . F32 . 120.3(5) yes C25 . C26 . C27 . 119.3(5) yes C25 . C26 . F31 . 118.6(5) yes C27 . C26 . F31 . 122.0(5) yes C22 . C27 . C26 . 123.8(5) yes C22 . C27 . F30 . 119.9(5) yes C26 . C27 . F30 . 116.3(5) yes C34 . C33 . C38 . 113.3(5) yes C34 . C33 . Al4 . 126.0(4) yes C38 . C33 . Al4 . 119.9(4) yes C33 . C34 . C35 . 124.5(6) yes C33 . C34 . F39 . 119.5(5) yes C35 . C34 . F39 . 116.0(6) yes C34 . C35 . C36 . 119.4(6) yes C34 . C35 . F40 . 121.7(6) yes C36 . C35 . F40 . 118.9(6) yes C35 . C36 . C37 . 119.4(6) yes C35 . C36 . F43 . 120.1(6) yes C37 . C36 . F43 . 120.5(6) yes C36 . C37 . C38 . 118.3(6) yes C36 . C37 . F42 . 119.9(6) yes C38 . C37 . F42 . 121.8(6) yes C37 . C38 . C33 . 125.1(6) yes C37 . C38 . F41 . 115.9(5) yes C33 . C38 . F41 . 119.0(5) yes H451 . C45 . H452 . 108.3 no H451 . C45 . C46 . 111.4 no H452 . C45 . C46 . 111.2 no H451 . C45 . P1 . 110.3 no H452 . C45 . P1 . 110.5 no C46 . C45 . P1 . 105.1(6) yes C45 . C46 . H461 . 110.6 no C45 . C46 . H462 . 110.2 no H461 . C46 . H462 . 107.4 no C45 . C46 . P2 . 109.2(5) yes H461 . C46 . P2 . 109.9 no H462 . C46 . P2 . 109.5 no H471 . C47 . H472 . 109.7 no H471 . C47 . H473 . 108.8 no H472 . C47 . H473 . 109.6 no H471 . C47 . P1 . 109.3 no H472 . C47 . P1 . 110.0 no H473 . C47 . P1 . 109.4 no H481 . C48 . H482 . 109.5 no H481 . C48 . H483 . 109.2 no H482 . C48 . H483 . 109.2 no H481 . C48 . P1 . 109.8 no H482 . C48 . P1 . 109.8 no H483 . C48 . P1 . 109.5 no C50 . C49 . C54 . 114.1(5) yes C50 . C49 . Al3 . 124.3(4) yes C54 . C49 . Al3 . 121.5(4) yes C49 . C50 . C51 . 124.2(5) yes C49 . C50 . F58 . 121.1(5) yes C51 . C50 . F58 . 114.7(5) yes C50 . C51 . C52 . 119.2(6) yes C50 . C51 . F59 . 122.0(5) yes C52 . C51 . F59 . 118.7(5) yes C51 . C52 . C53 . 119.5(6) yes C51 . C52 . F62 . 120.0(6) yes C53 . C52 . F62 . 120.5(6) yes C52 . C53 . C54 . 119.2(6) yes C52 . C53 . F61 . 120.0(6) yes C54 . C53 . F61 . 120.7(6) yes C53 . C54 . C49 . 123.7(6) yes C53 . C54 . F60 . 117.9(5) yes C49 . C54 . F60 . 118.5(5) yes C64 . C63 . C68 . 113.4(5) yes C64 . C63 . Al3 . 127.4(4) yes C68 . C63 . Al3 . 119.2(4) yes C63 . C64 . C65 . 124.4(5) yes C63 . C64 . F69 . 119.0(5) yes C65 . C64 . F69 . 116.6(5) yes C64 . C65 . C66 . 119.0(5) yes C64 . C65 . F70 . 121.9(6) yes C66 . C65 . F70 . 119.1(5) yes C65 . C66 . C67 . 119.6(5) yes C65 . C66 . F73 . 120.4(5) yes C67 . C66 . F73 . 120.0(6) yes C66 . C67 . C68 . 118.5(5) yes C66 . C67 . F72 . 119.7(5) yes C68 . C67 . F72 . 121.9(5) yes C67 . C68 . C63 . 125.1(5) yes C67 . C68 . F71 . 115.7(5) yes C63 . C68 . F71 . 119.2(5) yes C75 . C74 . C79 . 113.8(5) yes C75 . C74 . Al3 . 127.1(4) yes C79 . C74 . Al3 . 119.0(4) yes C74 . C75 . C76 . 124.0(6) yes C74 . C75 . F80 . 119.7(5) yes C76 . C75 . F80 . 116.3(5) yes C75 . C76 . C77 . 119.2(6) yes C75 . C76 . F81 . 120.9(6) yes C77 . C76 . F81 . 119.9(5) yes C76 . C77 . C78 . 120.3(5) yes C76 . C77 . F84 . 120.0(6) yes C78 . C77 . F84 . 119.7(6) yes C77 . C78 . C79 . 117.8(6) yes C77 . C78 . F83 . 119.9(5) yes C79 . C78 . F83 . 122.3(6) yes C74 . C79 . C78 . 124.8(5) yes C74 . C79 . F82 . 118.7(5) yes C78 . C79 . F82 . 116.5(5) yes C86 . C85 . C90 . 113.3(5) yes C86 . C85 . Al1 . 126.7(4) yes C90 . C85 . Al1 . 120.0(4) yes C85 . C86 . C87 . 125.5(6) yes C85 . C86 . F94 . 118.8(5) yes C87 . C86 . F94 . 115.7(5) yes C86 . C87 . C88 . 118.5(5) yes C86 . C87 . F95 . 122.3(6) yes C88 . C87 . F95 . 119.2(6) yes C87 . C88 . C89 . 119.3(6) yes C87 . C88 . F98 . 120.0(6) yes C89 . C88 . F98 . 120.7(6) yes C88 . C89 . C90 . 119.7(6) yes C88 . C89 . F97 . 120.0(6) yes C90 . C89 . F97 . 120.3(6) yes C89 . C90 . C85 . 123.6(6) yes C89 . C90 . F96 . 117.7(5) yes C85 . C90 . F96 . 118.7(5) yes C100 . C99 . C104 . 113.8(5) yes C100 . C99 . Al1 . 126.2(4) yes C104 . C99 . Al1 . 119.9(4) yes C99 . C100 . C101 . 122.8(6) yes C99 . C100 . F105 . 119.7(5) yes C101 . C100 . F105 . 117.4(6) yes C100 . C101 . C102 . 119.1(6) yes C100 . C101 . F106 . 120.8(7) yes C102 . C101 . F106 . 120.0(6) yes C101 . C102 . C103 . 120.3(6) yes C101 . C102 . F109 . 118.6(7) yes C103 . C102 . F109 . 121.1(6) yes C102 . C103 . C104 . 118.4(6) yes C102 . C103 . F108 . 117.8(6) yes C104 . C103 . F108 . 123.7(7) yes C99 . C104 . C103 . 125.5(6) yes C99 . C104 . F107 . 118.4(5) yes C103 . C104 . F107 . 116.2(5) yes C111 . C110 . C115 . 112.8(5) yes C111 . C110 . Al1 . 127.0(4) yes C115 . C110 . Al1 . 119.5(4) yes C110 . C111 . C112 . 123.9(5) yes C110 . C111 . F116 . 119.5(5) yes C112 . C111 . F116 . 116.6(5) yes C111 . C112 . C113 . 120.3(6) yes C111 . C112 . F117 . 121.0(5) yes C113 . C112 . F117 . 118.7(5) yes C112 . C113 . C114 . 118.7(6) yes C112 . C113 . F120 . 120.9(6) yes C114 . C113 . F120 . 120.4(6) yes C113 . C114 . C115 . 119.0(6) yes C113 . C114 . F119 . 119.9(6) yes C115 . C114 . F119 . 121.1(6) yes C110 . C115 . C114 . 125.3(6) yes C110 . C115 . F118 . 118.3(5) yes C114 . C115 . F118 . 116.4(5) yes H121 . C123 . H122 . 108.8 no H121 . C123 . C124 . 110.8 no H122 . C123 . C124 . 110.0 no H121 . C123 . P5 . 112.0 no H122 . C123 . P5 . 111.4 no C124 . C123 . P5 . 103.7(6) yes C123 . C124 . H1213 . 109.8 no C123 . C124 . H1214 . 109.0 no H1213 . C124 . H1214 . 107.2 no C123 . C124 . P6 . 113.1(6) yes H1213 . C124 . P6 . 108.8 no H1214 . C124 . P6 . 108.8 no H123 . C125 . H124 . 108.9 no H123 . C125 . H125 . 109.2 no H124 . C125 . H125 . 109.4 no H123 . C125 . P5 . 109.6 no H124 . C125 . P5 . 109.7 no H125 . C125 . P5 . 109.9 no H126 . C126 . H127 . 109.6 no H126 . C126 . H128 . 109.3 no H127 . C126 . H128 . 109.7 no H126 . C126 . P5 . 109.2 no H127 . C126 . P5 . 109.6 no H128 . C126 . P5 . 109.4 no H129 . C128 . H1210 . 109.0 no H129 . C128 . C129 . 111.2 no H1210 . C128 . C129 . 110.9 no H129 . C128 . P8 . 110.1 no H1210 . C128 . P8 . 110.1 no C129 . C128 . P8 . 105.5(6) yes C128 . C129 . H1211 . 108.5 no C128 . C129 . H1212 . 109.7 no H1211 . C129 . H1212 . 107.1 no C128 . C129 . P71 . 112.4(5) yes H1211 . C129 . P71 . 109.2 no H1212 . C129 . P71 . 109.8 no H134 . C130 . H135 . 109.9 no H134 . C130 . H136 . 108.9 no H135 . C130 . H136 . 109.5 no H134 . C130 . P8 . 109.4 no H135 . C130 . P8 . 109.8 no H136 . C130 . P8 . 109.4 no H131 . C131 . H132 . 108.4 no H131 . C131 . H133 . 108.1 no H132 . C131 . H133 . 111.0 no H131 . C131 . P8 . 108.7 no H132 . C131 . P8 . 110.4 no H133 . C131 . P8 . 110.2 no C137 . C136 . C141 . 124.1(6) yes C137 . C136 . F142 . 120.0(5) yes C141 . C136 . F142 . 115.9(5) yes C136 . C137 . C138 . 113.9(5) yes C136 . C137 . Al2 . 121.2(4) yes C138 . C137 . Al2 . 124.7(5) yes C137 . C138 . C139 . 124.1(6) yes C137 . C138 . F143 . 118.5(5) yes C139 . C138 . F143 . 117.3(6) yes C138 . C139 . C140 . 119.2(6) yes C138 . C139 . F146 . 120.6(6) yes C140 . C139 . F146 . 120.1(6) yes C139 . C140 . C141 . 119.8(6) yes C139 . C140 . F144 . 120.0(6) yes C141 . C140 . F144 . 120.2(6) yes C136 . C141 . C140 . 118.9(6) yes C136 . C141 . F145 . 121.2(5) yes C140 . C141 . F145 . 120.0(5) yes C148 . C147 . C152 . 118.1(6) yes C148 . C147 . F153 . 119.7(6) yes C152 . C147 . F153 . 122.2(6) yes C147 . C148 . C149 . 120.0(6) yes C147 . C148 . F154 . 120.3(6) yes C149 . C148 . F154 . 119.7(6) yes C148 . C149 . C150 . 119.6(6) yes C148 . C149 . F157 . 119.6(6) yes C150 . C149 . F157 . 120.8(6) yes C149 . C150 . C151 . 123.6(6) yes C149 . C150 . F155 . 116.6(5) yes C151 . C150 . F155 . 119.8(6) yes C150 . C151 . C152 . 114.1(6) yes C150 . C151 . Al2 . 125.8(5) yes C152 . C151 . Al2 . 120.0(4) yes C147 . C152 . C151 . 124.5(5) yes C147 . C152 . F156 . 116.3(5) yes C151 . C152 . F156 . 119.2(5) yes C159 . C158 . C163 . 119.6(7) yes C159 . C158 . F164 . 120.0(7) yes C163 . C158 . F164 . 120.4(8) yes C158 . C159 . C160 . 120.6(7) yes C158 . C159 . F165 . 119.7(8) yes C160 . C159 . F165 . 119.7(8) yes C159 . C160 . C161 . 117.8(7) yes C159 . C160 . F168 . 119.7(7) yes C161 . C160 . F168 . 122.5(7) yes C160 . C161 . C162 . 124.9(7) yes C160 . C161 . F166 . 116.3(6) yes C162 . C161 . F166 . 118.9(6) yes C161 . C162 . C163 . 114.6(6) yes C161 . C162 . Al2 . 120.1(5) yes C163 . C162 . Al2 . 125.2(5) yes C162 . C163 . C158 . 122.4(7) yes C162 . C163 . F167 . 119.5(6) yes C158 . C163 . F167 . 118.0(6) yes H171 . C171 . H1172 . 109.1 no H171 . C171 . H1173 . 109.5 no H1172 . C171 . H1173 . 109.7 no H171 . C171 . P41 . 109.3 no H1172 . C171 . P41 . 109.5 no H1173 . C171 . P41 . 109.7 no H171 . C171 . P42 . 125.7 no H1172 . C171 . P42 . 113.8 no H1173 . C171 . P42 . 85.7 no P41 . C171 . P42 . 24.8(2) yes H172 . C172 . C173 . 120.3 no H172 . C172 . C177 . 119.9 no C173 . C172 . C177 . 119.8(8) yes C172 . C173 . H173 . 119.7 no C172 . C173 . C174 . 120.5(8) yes H173 . C173 . C174 . 119.8 no C173 . C174 . H1174 . 120.8 no C173 . C174 . C175 . 119.4(8) yes H1174 . C174 . C175 . 119.8 no C174 . C175 . H1175 . 120.5 no C174 . C175 . C176 . 119.6(7) yes H1175 . C175 . C176 . 119.9 no C175 . C176 . H1176 . 119.8 no C175 . C176 . C177 . 121.3(8) yes H1176 . C176 . C177 . 118.9 no C172 . C177 . C176 . 119.3(8) yes C172 . C177 . H1177 . 120.4 no C176 . C177 . H1177 . 120.2 no H174 . C178 . H175 . 109.8 no H174 . C178 . H176 . 109.3 no H175 . C178 . H176 . 109.6 no H174 . C178 . P2 . 109.4 no H175 . C178 . P2 . 109.5 no H176 . C178 . P2 . 109.3 no H177 . C179 . H178 . 109.8 no H177 . C179 . H179 . 109.3 no H178 . C179 . H179 . 109.6 no H177 . C179 . P6 . 109.5 no H178 . C179 . P6 . 109.5 no H179 . C179 . P6 . 109.1 no H180 . C180 . C181 . 120.2 no H180 . C180 . C185 . 119.4 no C181 . C180 . C185 . 120.3(9) yes C180 . C181 . H1181 . 118.9 no C180 . C181 . C182 . 121.9(10) yes H1181 . C181 . C182 . 119.2 no C181 . C182 . H1182 . 120.5 no C181 . C182 . C183 . 118.7(10) yes H1182 . C182 . C183 . 120.8 no C182 . C183 . H1183 . 119.3 no C182 . C183 . C184 . 120.5(10) yes H1183 . C183 . C184 . 120.2 no C183 . C184 . H1184 . 118.9 no C183 . C184 . C185 . 120.6(10) yes H1184 . C184 . C185 . 120.5 no C180 . C185 . C184 . 117.9(10) yes C180 . C185 . H1185 . 122.2 no C184 . C185 . H1185 . 119.9 no H187 . C186 . H188 . 109.8 no H187 . C186 . H189 . 109.4 no H188 . C186 . H189 . 109.8 no H187 . C186 . P71 . 109.1 no H188 . C186 . P71 . 109.4 no H189 . C186 . P71 . 109.4 no H187 . C186 . P72 . 120.8 no H188 . C186 . P72 . 119.5 no H189 . C186 . P72 . 83.4 no P71 . C186 . P72 . 26.0(2) yes H1810 . C187 . H1811 . 109.1 no H1810 . C187 . H1812 . 109.3 no H1811 . C187 . H1812 . 109.2 no H1810 . C187 . P71 . 110.0 no H1811 . C187 . P71 . 109.6 no H1812 . C187 . P71 . 109.6 no H1810 . C187 . P72 . 84.6 no H1811 . C187 . P72 . 131.3 no H1812 . C187 . P72 . 109.4 no P71 . C187 . P72 . 27.9(2) yes H181 . C188 . H182 . 109.2 no H181 . C188 . H183 . 109.5 no H182 . C188 . H183 . 109.6 no H181 . C188 . P2 . 109.4 no H182 . C188 . P2 . 109.5 no H183 . C188 . P2 . 109.7 no H184 . C189 . H185 . 110.5 no H184 . C189 . H186 . 110.4 no H185 . C189 . H186 . 108.5 no H184 . C189 . P41 . 110.1 no H185 . C189 . P41 . 108.8 no H186 . C189 . P41 . 108.5 no H184 . C189 . P42 . 83.6 no H185 . C189 . P42 . 125.0 no H186 . C189 . P42 . 115.5 no P41 . C189 . P42 . 26.9(3) yes H191 . C190 . H192 . 109.7 no H191 . C190 . H193 . 110.2 no H192 . C190 . H193 . 108.9 no H191 . C190 . P6 . 109.6 no H192 . C190 . P6 . 109.0 no H193 . C190 . P6 . 109.4 no C110 . Al1 . C85 . 114.2(2) yes C110 . Al1 . C99 . 113.8(2) yes C85 . Al1 . C99 . 113.3(2) yes C110 . Al1 . N2 . 100.3(2) yes C85 . Al1 . N2 . 105.9(2) yes C99 . Al1 . N2 . 108.0(2) yes C151 . Al2 . C162 . 113.6(3) yes C151 . Al2 . C137 . 111.3(2) yes C162 . Al2 . C137 . 114.6(2) yes C151 . Al2 . N4 . 102.4(2) yes C162 . Al2 . N4 . 105.8(2) yes C137 . Al2 . N4 . 108.2(2) yes C49 . Al3 . C74 . 114.1(2) yes C49 . Al3 . C63 . 113.7(2) yes C74 . Al3 . C63 . 111.4(2) yes C49 . Al3 . N6 . 105.5(2) yes C74 . Al3 . N6 . 102.8(2) yes C63 . Al3 . N6 . 108.4(2) yes C33 . Al4 . C22 . 115.7(2) yes C33 . Al4 . C8 . 113.4(2) yes C22 . Al4 . C8 . 116.5(2) yes C33 . Al4 . N8 . 100.0(2) yes C22 . Al4 . N8 . 104.8(2) yes C8 . Al4 . N8 . 103.6(2) yes N1 . Cr1 . N3 . 88.77(19) yes N1 . Cr1 . P1 . 90.35(14) yes N3 . Cr1 . P1 . 91.09(14) yes N1 . Cr1 . P2 . 91.08(14) yes N3 . Cr1 . P2 . 176.06(15) yes P1 . Cr1 . P2 . 84.97(7) yes N1 . Cr1 . P3 . 91.80(14) yes N3 . Cr1 . P3 . 91.06(14) yes P1 . Cr1 . P3 . 176.98(7) yes P2 . Cr1 . P3 . 92.87(7) yes N1 . Cr1 . P41 . 172.25(15) yes N3 . Cr1 . P41 . 88.86(14) yes P1 . Cr1 . P41 . 97.07(8) yes P2 . Cr1 . P41 . 91.79(7) yes P3 . Cr1 . P41 . 80.86(8) yes N1 . Cr1 . P42 . 168.0(2) yes N3 . Cr1 . P42 . 90.48(19) yes P1 . Cr1 . P42 . 77.66(16) yes P2 . Cr1 . P42 . 88.85(14) yes P3 . Cr1 . P42 . 100.21(16) yes P41 . Cr1 . P42 . 19.45(14) yes N5 . Cr2 . N7 . 89.61(19) yes N5 . Cr2 . P5 . 91.44(15) yes N7 . Cr2 . P5 . 88.29(14) yes N5 . Cr2 . P6 . 89.20(14) yes N7 . Cr2 . P6 . 173.36(16) yes P5 . Cr2 . P6 . 85.21(8) yes N5 . Cr2 . P8 . 89.50(15) yes N7 . Cr2 . P8 . 91.83(14) yes P5 . Cr2 . P8 . 179.05(7) yes P6 . Cr2 . P8 . 94.70(9) yes N5 . Cr2 . P71 . 169.73(16) yes N7 . Cr2 . P71 . 89.32(15) yes P5 . Cr2 . P71 . 98.74(8) yes P6 . Cr2 . P71 . 93.00(7) yes P8 . Cr2 . P71 . 80.32(8) yes N5 . Cr2 . P72 . 169.9(2) yes N7 . Cr2 . P72 . 88.85(19) yes P5 . Cr2 . P72 . 78.55(16) yes P6 . Cr2 . P72 . 91.17(15) yes P8 . Cr2 . P72 . 100.51(17) yes P71 . Cr2 . P72 . 20.19(14) yes Cr1 . N1 . N2 . 175.6(4) yes Al1 . N2 . N1 . 172.0(4) yes Cr1 . N3 . N4 . 176.0(4) yes Al2 . N4 . N3 . 170.6(4) yes Cr2 . N5 . N6 . 175.7(4) yes Al3 . N6 . N5 . 169.6(4) yes Cr2 . N7 . N8 . 176.1(4) yes Al4 . N8 . N7 . 173.3(4) yes C45 . P1 . C48 . 106.2(4) yes C45 . P1 . C47 . 102.2(4) yes C48 . P1 . C47 . 102.9(3) yes C45 . P1 . Cr1 . 112.6(3) yes C48 . P1 . Cr1 . 112.7(2) yes C47 . P1 . Cr1 . 118.8(2) yes C46 . P2 . C178 . 99.7(4) yes C46 . P2 . C188 . 98.1(5) yes C178 . P2 . C188 . 105.7(4) yes C46 . P2 . Cr1 . 106.2(3) yes C178 . P2 . Cr1 . 114.5(2) yes C188 . P2 . Cr1 . 127.7(3) yes C7 . P3 . C4 . 102.4(4) yes C7 . P3 . C6 . 101.4(4) yes C4 . P3 . C6 . 105.2(3) yes C7 . P3 . Cr1 . 119.4(3) yes C4 . P3 . Cr1 . 113.4(2) yes C6 . P3 . Cr1 . 113.3(2) yes C5 . P41 . C171 . 104.9(4) yes C5 . P41 . C189 . 99.0(5) yes C171 . P41 . C189 . 100.6(4) yes C5 . P41 . Cr1 . 108.2(3) yes C171 . P41 . Cr1 . 113.8(2) yes C189 . P41 . Cr1 . 127.5(4) yes C171 . P42 . Cr1 . 112.1(3) yes C171 . P42 . C189 . 99.5(5) yes Cr1 . P42 . C189 . 140.4(5) yes C126 . P5 . C125 . 102.9(4) yes C126 . P5 . C123 . 102.9(4) yes C125 . P5 . C123 . 105.0(4) yes C126 . P5 . Cr2 . 118.1(2) yes C125 . P5 . Cr2 . 112.6(2) yes C123 . P5 . Cr2 . 113.8(3) yes C124 . P6 . C179 . 100.7(5) yes C124 . P6 . Cr2 . 103.8(4) yes C179 . P6 . Cr2 . 114.4(2) yes C124 . P6 . C190 . 99.3(8) yes C179 . P6 . C190 . 105.8(5) yes Cr2 . P6 . C190 . 128.1(5) yes C128 . P8 . C130 . 105.6(4) yes C128 . P8 . C131 . 104.1(4) yes C130 . P8 . C131 . 101.3(5) yes C128 . P8 . Cr2 . 113.2(2) yes C130 . P8 . Cr2 . 111.7(2) yes C131 . P8 . Cr2 . 119.5(4) yes C129 . P71 . C186 . 102.6(4) yes C129 . P71 . C187 . 100.2(5) yes C186 . P71 . C187 . 102.1(4) yes C129 . P71 . Cr2 . 108.2(3) yes C186 . P71 . Cr2 . 115.1(2) yes C187 . P71 . Cr2 . 125.6(3) yes C186 . P72 . Cr2 . 111.2(3) yes C186 . P72 . C187 . 103.4(4) yes Cr2 . P72 . C187 . 135.3(5) 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 C4 . H41 . 0.992 no C4 . H42 . 0.991 no C4 . C5 . 1.573(13) yes C4 . P3 . 1.824(7) yes C5 . H51 . 0.990 no C5 . H52 . 0.991 no C5 . P41 . 1.828(11) yes C6 . H61 . 0.979 no C6 . H62 . 0.981 no C6 . H63 . 0.979 no C6 . P3 . 1.804(7) yes C7 . H71 . 0.984 no C7 . H72 . 0.974 no C7 . H73 . 0.980 no C7 . P3 . 1.828(8) yes C8 . C9 . 1.376(8) yes C8 . C13 . 1.377(8) yes C8 . Al4 . 1.986(6) yes C9 . C10 . 1.365(9) yes C9 . F17 . 1.368(7) yes C10 . C11 . 1.376(9) yes C10 . F18 . 1.362(8) yes C11 . C12 . 1.379(9) yes C11 . F21 . 1.341(7) yes C12 . C13 . 1.371(8) yes C12 . F20 . 1.345(7) yes C13 . F19 . 1.356(6) yes C22 . C23 . 1.369(9) yes C22 . C27 . 1.378(8) yes C22 . Al4 . 1.987(6) yes C23 . C24 . 1.381(9) yes C23 . F28 . 1.344(7) yes C24 . C25 . 1.356(9) yes C24 . F29 . 1.355(7) yes C25 . C26 . 1.363(9) yes C25 . F32 . 1.348(6) yes C26 . C27 . 1.378(8) yes C26 . F31 . 1.352(7) yes C27 . F30 . 1.365(7) yes C33 . C34 . 1.381(8) yes C33 . C38 . 1.372(8) yes C33 . Al4 . 1.995(6) yes C34 . C35 . 1.370(9) yes C34 . F39 . 1.363(7) yes C35 . C36 . 1.373(9) yes C35 . F40 . 1.351(7) yes C36 . C37 . 1.371(10) yes C36 . F43 . 1.343(7) yes C37 . C38 . 1.387(9) yes C37 . F42 . 1.329(7) yes C38 . F41 . 1.354(7) yes C45 . H451 . 0.996 no C45 . H452 . 0.992 no C45 . C46 . 1.697(16) yes C45 . P1 . 1.832(8) yes C46 . H461 . 0.992 no C46 . H462 . 1.000 no C46 . P2 . 1.950(10) yes C47 . H471 . 0.984 no C47 . H472 . 0.973 no C47 . H473 . 0.985 no C47 . P1 . 1.811(7) yes C48 . H481 . 0.980 no C48 . H482 . 0.980 no C48 . H483 . 0.984 no C48 . P1 . 1.813(7) yes C49 . C50 . 1.376(8) yes C49 . C54 . 1.376(8) yes C49 . Al3 . 1.996(6) yes C50 . C51 . 1.388(8) yes C50 . F58 . 1.351(7) yes C51 . C52 . 1.363(9) yes C51 . F59 . 1.355(7) yes C52 . C53 . 1.366(10) yes C52 . F62 . 1.342(7) yes C53 . C54 . 1.396(9) yes C53 . F61 . 1.342(7) yes C54 . F60 . 1.351(7) yes C63 . C64 . 1.378(8) yes C63 . C68 . 1.373(7) yes C63 . Al3 . 1.986(5) yes C64 . C65 . 1.371(9) yes C64 . F69 . 1.355(7) yes C65 . C66 . 1.380(9) yes C65 . F70 . 1.352(7) yes C66 . C67 . 1.360(9) yes C66 . F73 . 1.346(7) yes C67 . C68 . 1.379(8) yes C67 . F72 . 1.352(6) yes C68 . F71 . 1.366(6) yes C74 . C75 . 1.376(8) yes C74 . C79 . 1.392(8) yes C74 . Al3 . 1.988(5) yes C75 . C76 . 1.366(8) yes C75 . F80 . 1.372(7) yes C76 . C77 . 1.370(10) yes C76 . F81 . 1.349(7) yes C77 . C78 . 1.378(9) yes C77 . F84 . 1.341(7) yes C78 . C79 . 1.368(8) yes C78 . F83 . 1.338(7) yes C79 . F82 . 1.369(6) yes C85 . C86 . 1.394(8) yes C85 . C90 . 1.365(8) yes C85 . Al1 . 1.991(6) yes C86 . C87 . 1.351(8) yes C86 . F94 . 1.372(7) yes C87 . C88 . 1.368(9) yes C87 . F95 . 1.349(7) yes C88 . C89 . 1.372(10) yes C88 . F98 . 1.343(7) yes C89 . C90 . 1.375(9) yes C89 . F97 . 1.344(8) yes C90 . F96 . 1.356(7) yes C99 . C100 . 1.389(8) yes C99 . C104 . 1.374(8) yes C99 . Al1 . 1.982(6) yes C100 . C101 . 1.380(9) yes C100 . F105 . 1.345(7) yes C101 . C102 . 1.376(10) yes C101 . F106 . 1.360(8) yes C102 . C103 . 1.354(10) yes C102 . F109 . 1.353(7) yes C103 . C104 . 1.361(8) yes C103 . F108 . 1.340(7) yes C104 . F107 . 1.355(7) yes C110 . C111 . 1.380(8) yes C110 . C115 . 1.387(8) yes C110 . Al1 . 1.996(6) yes C111 . C112 . 1.372(8) yes C111 . F116 . 1.354(6) yes C112 . C113 . 1.370(9) yes C112 . F117 . 1.350(7) yes C113 . C114 . 1.367(10) yes C113 . F120 . 1.341(7) yes C114 . C115 . 1.371(9) yes C114 . F119 . 1.353(7) yes C115 . F118 . 1.373(7) yes C123 . H121 . 0.987 no C123 . H122 . 0.996 no C123 . C124 . 1.671(16) yes C123 . P5 . 1.799(8) yes C124 . H1213 . 0.992 no C124 . H1214 . 0.995 no C124 . P6 . 1.943(13) yes C125 . H123 . 0.985 no C125 . H124 . 0.982 no C125 . H125 . 0.978 no C125 . P5 . 1.805(7) yes C126 . H126 . 0.982 no C126 . H127 . 0.977 no C126 . H128 . 0.981 no C126 . P5 . 1.841(7) yes C128 . H129 . 0.985 no C128 . H1210 . 0.991 no C128 . C129 . 1.515(13) yes C128 . P8 . 1.837(7) yes C129 . H1211 . 1.004 no C129 . H1212 . 0.987 no C129 . P71 . 1.832(10) yes C130 . H134 . 0.981 no C130 . H135 . 0.974 no C130 . H136 . 0.986 no C130 . P8 . 1.830(9) yes C131 . H131 . 1.004 no C131 . H132 . 0.969 no C131 . H133 . 0.973 no C131 . P8 . 1.779(8) yes C136 . C137 . 1.381(8) yes C136 . C141 . 1.382(8) yes C136 . F142 . 1.360(7) yes C137 . C138 . 1.369(9) yes C137 . Al2 . 1.977(6) yes C138 . C139 . 1.372(9) yes C138 . F143 . 1.359(7) yes C139 . C140 . 1.372(10) yes C139 . F146 . 1.345(8) yes C140 . C141 . 1.353(9) yes C140 . F144 . 1.343(7) yes C141 . F145 . 1.350(7) yes C147 . C148 . 1.376(9) yes C147 . C152 . 1.380(9) yes C147 . F153 . 1.335(7) yes C148 . C149 . 1.354(10) yes C148 . F154 . 1.348(7) yes C149 . C150 . 1.382(9) yes C149 . F157 . 1.352(7) yes C150 . C151 . 1.375(8) yes C150 . F155 . 1.369(7) yes C151 . C152 . 1.380(8) yes C151 . Al2 . 1.995(6) yes C152 . F156 . 1.362(6) yes C158 . C159 . 1.366(12) yes C158 . C163 . 1.374(10) yes C158 . F164 . 1.357(9) yes C159 . C160 . 1.368(12) yes C159 . F165 . 1.354(9) yes C160 . C161 . 1.365(10) yes C160 . F168 . 1.348(9) yes C161 . C162 . 1.379(9) yes C161 . F166 . 1.362(8) yes C162 . C163 . 1.386(9) yes C162 . Al2 . 1.992(6) yes C163 . F167 . 1.346(8) yes C171 . H171 . 0.983 no C171 . H1172 . 0.981 no C171 . H1173 . 0.977 no C171 . P41 . 1.803(7) yes C171 . P42 . 1.938(9) yes C172 . H172 . 0.947 no C172 . C173 . 1.364(12) yes C172 . C177 . 1.386(12) yes C173 . H173 . 0.950 no C173 . C174 . 1.377(11) yes C174 . H1174 . 0.951 no C174 . C175 . 1.400(12) yes C175 . H1175 . 0.946 no C175 . C176 . 1.344(12) yes C176 . H1176 . 0.953 no C176 . C177 . 1.378(12) yes C177 . H1177 . 0.953 no C178 . H174 . 0.980 no C178 . H175 . 0.977 no C178 . H176 . 0.982 no C178 . P2 . 1.806(6) yes C179 . H177 . 0.980 no C179 . H178 . 0.977 no C179 . H179 . 0.982 no C179 . P6 . 1.797(7) yes C180 . H180 . 0.953 no C180 . C181 . 1.350(14) yes C180 . C185 . 1.385(16) yes C181 . H1181 . 0.958 no C181 . C182 . 1.370(13) yes C182 . H1182 . 0.944 no C182 . C183 . 1.348(15) yes C183 . H1183 . 0.948 no C183 . C184 . 1.388(16) yes C184 . H1184 . 0.940 no C184 . C185 . 1.376(16) yes C185 . H1185 . 0.945 no C186 . H187 . 0.981 no C186 . H188 . 0.976 no C186 . H189 . 0.980 no C186 . P71 . 1.796(7) yes C186 . P72 . 1.908(9) yes C187 . H1810 . 0.982 no C187 . H1811 . 0.983 no C187 . H1812 . 0.980 no C187 . P71 . 1.792(7) yes C187 . P72 . 1.640(9) yes C188 . H181 . 0.982 no C188 . H182 . 0.981 no C188 . H183 . 0.978 no C188 . P2 . 1.775(10) yes C189 . H184 . 0.962 no C189 . H185 . 0.985 no C189 . H186 . 0.987 no C189 . P41 . 1.793(11) yes C189 . P42 . 1.680(12) yes C190 . H191 . 0.971 no C190 . H192 . 0.986 no C190 . H193 . 0.980 no C190 . P6 . 1.716(11) yes Al1 . N2 . 1.888(5) yes Al2 . N4 . 1.890(5) yes Al3 . N6 . 1.880(5) yes Al4 . N8 . 1.907(5) yes Cr1 . N1 . 1.786(4) yes Cr1 . N3 . 1.782(4) yes Cr1 . P1 . 2.3575(16) yes Cr1 . P2 . 2.3885(18) yes Cr1 . P3 . 2.3408(16) yes Cr1 . P41 . 2.442(2) yes Cr1 . P42 . 2.360(5) yes Cr2 . N5 . 1.782(4) yes Cr2 . N7 . 1.773(5) yes Cr2 . P5 . 2.3641(18) yes Cr2 . P6 . 2.3886(19) yes Cr2 . P8 . 2.3514(19) yes Cr2 . P71 . 2.401(2) yes Cr2 . P72 . 2.391(5) yes N1 . N2 . 1.151(6) yes N3 . N4 . 1.152(6) yes N5 . N6 . 1.160(6) yes N7 . N8 . 1.161(6) yes