#------------------------------------------------------------------------------ #$Date: 2019-12-06 12:24:37 +0200 (Fri, 06 Dec 2019) $ #$Revision: 244936 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/64/1556439.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_1556439 loop_ _publ_author_name 'Muller, I.' 'Schneider, C.' 'Pietzonka, C.' 'Kraus, F.' 'Werncke, C.G.' _publ_section_title ; Reduction of 2,2'-Bipyridine by Quasi-Linear 3d-Metal(I) Silylamides-A Structural and Spectroscopic Study ; _journal_name_full Inorganics _journal_page_first 117 _journal_paper_doi 10.3390/inorganics7100117 _journal_volume 7 _journal_year 2019 _chemical_formula_moiety 'C22 H44 Cr N4 Si4, C20 H40 K O8' _chemical_formula_sum 'C42 H84 Cr K N4 O8 Si4' _chemical_formula_weight 976.59 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _cell_angle_alpha 95.633(2) _cell_angle_beta 89.8920(10) _cell_angle_gamma 90.377(2) _cell_formula_units_Z 4 _cell_length_a 11.6269(2) _cell_length_b 21.5546(4) _cell_length_c 21.8560(4) _cell_measurement_reflns_used 124112 _cell_measurement_temperature 100.0 _cell_measurement_theta_max 27.26 _cell_measurement_theta_min 1.75 _cell_volume 5450.83(17) _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'SIR2004 (Burla et al., 2007)' _diffrn_ambient_temperature 100.0 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.983 _diffrn_measurement_device_type 'STOE IPDS-2' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0685 _diffrn_reflns_av_unetI/netI 0.0423 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.983 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_number 106690 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.983 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.000 _diffrn_reflns_theta_min 1.752 _exptl_absorpt_coefficient_mu 0.422 _exptl_absorpt_correction_T_max 0.8481 _exptl_absorpt_correction_T_min 0.6245 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'X-Area X-Red 1.63.1.0 (STOE, 2016)' _exptl_crystal_colour 'clear dark green' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier dark _exptl_crystal_colour_primary green _exptl_crystal_density_diffrn 1.190 _exptl_crystal_description block _exptl_crystal_F_000 2108 _exptl_crystal_size_max 0.3494 _exptl_crystal_size_mid 0.2903 _exptl_crystal_size_min 0.2027 _refine_diff_density_max 1.019 _refine_diff_density_min -0.541 _refine_diff_density_rms 0.140 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.075 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1112 _refine_ls_number_reflns 23726 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.075 _refine_ls_R_factor_all 0.0675 _refine_ls_R_factor_gt 0.0563 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0409P)^2^+12.4696P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1447 _refine_ls_wR_factor_ref 0.1502 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 20467 _reflns_number_total 23726 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file K_18c6_Cr1.cif _cod_data_source_block k(18c6)cr5 _cod_database_code 1556439 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.919 _shelx_estimated_absorpt_t_min 0.867 _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.6437(8) 0.3563(8) 2. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 3.a Secondary CH2 refined with riding coordinates: C01G(H01A,H01B), C01K(H01C,H01D), C01Q(H01E,H01F), C02G(H02A,H02B), C02K(H02C, H02D), C02N(H02E,H02F), C02W(H02G,H02H), C024(H02I,H02J), C028(H02K,H02L), C033(H03A,H03B), C01A(H01G,H01H), C01B(H01I,H01J), C01D(H01K,H01L), C01H(H01M, H01N), C01R(H01O,H01P), C02L(H02M,H02N), C015(H01Q,H01R), C018(H01S,H01T), C027(H02O,H02P), C029(H02Q,H02R), C01O(H01U,H01V), C01Y(H01W,H01X), C02A(H02S, H02T), C02P(H02U,H02V), C02T(H02W,H02X), C02V(H02Y,H), C03B(H03C,H03D), C03D(H03E,H03F), C023(H02Z,HA), C030(H03G,H03H), C01E(H01Y,HB), C01F(H01Z,HC), C01I(H01,HD), C01M(H0AA,HE), C02C(H02,HF), C02F(H1AA,HG), C02Z(H2AA,HH), C03A(H03I,H03J), C03C(H03K,H03L), C020(H3AA,HI) 3.b Aromatic/amide H refined with riding coordinates: C1A(H1A), C2A(H2A), C3A(H3A), C4A(H4A), C7A(H7A), C8A(H8A), C9A(H9A), C10A(H10A), C1B(H1B), C2B(H2B), C3B(H3B), C4B(H4B), C7B(H7B), C8B(H8B), C9B(H9B), C10B(H10B) 3.c Idealised Me refined as rotating group: C11A(H11A,H11B,H11C), C12A(H12A,H12B,H12C), C13A(H13A,H13B,H13C), C14A(H14A, H14B,H14C), C15A(H15A,H15B,H15C), C16A(H16A,H16B,H16C), C17A(H17A,H17B,H17C), C18A(H18A,H18B,H18C), C19A(H19A,H19B,H19C), C20A(H20A,H20B,H20C), C21A(H21A, H21B,H21C), C22A(H22A,H22B,H22C), C11B(H11D,H11E,H11F), C12B(H12D,H12E,H12F), C13B(H13D,H13E,H13F), C14B(H14D,H14E,H14F), C15B(H15D,H15E,H15F), C16B(H16D, H16E,H16F), C17B(H17D,H17E,H17F), C18B(H18D,H18E,H18F), C19B(H19D,H19E,H19F), C20B(H20D,H20E,H20F), C21B(H21D,H21E,H21F), C22B(H22D,H22E,H22F) ; _shelx_res_file ; k{18c6}cr5.res created by SHELXL-2014/7 TITL pimx005_a.res in P-1 REM Old TITL REM SHELXT solution in P-1 REM R1 0.442, Rweak 0.086, Alpha 0.159, Orientation as input REM Formula found by SHELXT: K2 Cr2 O18 C85 N5 Si8 CELL 0.71073 11.6269 21.5546 21.856 95.633 89.892 90.377 ZERR 4 0.0002 0.0004 0.0004 0.002 0.001 0.002 LATT 1 SFAC C H Cr K N O Si UNIT 168 336 4 4 16 32 16 L.S. 5 PLAN 1 SIZE 0.2027 0.2903 0.3494 TEMP -173.15 FREE K005 C02A FREE K005 C02P FREE K005 C030 FREE C02V C02A FREE K006 C02F FREE K006 C02Z FREE K006 C01F FREE K003 C033 FREE K003 C02W FREE K004 C029 FREE K004 C01H FREE K004 C027 list 4 fmap 2 acta TWIN 1 0 0 0 -1 0 0 0 -1 2 OMIT 0 54 REM REM REM WGHT 0.040900 12.469600 BASF 0.35628 FVAR 0.11984 CR1A 3 0.615209 0.249102 0.740738 11.00000 0.02024 0.03585 = 0.02309 0.00154 -0.00128 0.00253 SI1A 7 0.521928 0.133839 0.806884 11.00000 0.02560 0.03816 = 0.03182 0.00610 -0.00189 0.00291 SI2A 7 0.438838 0.255999 0.863393 11.00000 0.03071 0.04680 = 0.02480 -0.00012 0.00285 0.00264 SI3A 7 0.387507 0.241768 0.650871 11.00000 0.02500 0.03812 = 0.02925 -0.00108 -0.00586 0.00190 SI4A 7 0.508520 0.364631 0.682042 11.00000 0.02511 0.03521 = 0.03544 0.00333 -0.00096 0.00349 N1A 5 0.743427 0.255848 0.674590 11.00000 0.01943 0.03352 = 0.02721 0.00294 -0.00052 0.00359 N2A 5 0.765143 0.242737 0.790834 11.00000 0.02173 0.03686 = 0.03224 0.00392 -0.00625 -0.00074 N3A 5 0.512915 0.211944 0.807813 11.00000 0.02343 0.03916 = 0.01954 0.00279 0.00054 0.00128 N4A 5 0.493565 0.286679 0.685802 11.00000 0.01750 0.03513 = 0.02702 0.00132 -0.00293 0.00276 C1A 1 0.727169 0.256374 0.613858 11.00000 0.02863 0.03859 = 0.02886 0.00462 -0.00184 -0.00189 AFIX 43 H1A 2 0.650399 0.253682 0.598983 11.00000 -1.20000 AFIX 0 C2A 1 0.813941 0.260537 0.571839 11.00000 0.03017 0.04434 = 0.02553 0.00318 0.00017 0.00043 AFIX 43 H2A 2 0.797037 0.260330 0.529310 11.00000 -1.20000 AFIX 0 C3A 1 0.928269 0.265116 0.592666 11.00000 0.03020 0.04399 = 0.03711 0.00428 0.00566 0.00158 AFIX 43 H3A 2 0.990044 0.269101 0.564782 11.00000 -1.20000 AFIX 0 C4A 1 0.948086 0.263683 0.653906 11.00000 0.02245 0.03887 = 0.03504 -0.00275 0.00333 -0.00053 AFIX 43 H4A 2 1.024789 0.267095 0.668818 11.00000 -1.20000 AFIX 0 C5A 1 0.856527 0.257198 0.695938 11.00000 0.02172 0.03203 = 0.02728 -0.00257 -0.00091 0.00173 C6A 1 0.868631 0.251417 0.759614 11.00000 0.02100 0.02780 = 0.03061 0.00014 -0.00207 0.00520 C7A 1 0.974884 0.252269 0.790717 11.00000 0.02161 0.03891 = 0.03972 -0.00172 -0.00365 -0.00053 AFIX 43 H7A 2 1.044127 0.258983 0.769113 11.00000 -1.20000 AFIX 0 C8A 1 0.978764 0.243563 0.851253 11.00000 0.03082 0.04355 = 0.04068 0.00105 -0.01032 -0.00219 AFIX 43 H8A 2 1.050373 0.243508 0.872107 11.00000 -1.20000 AFIX 0 C9A 1 0.873943 0.234490 0.883206 11.00000 0.03821 0.04686 = 0.03466 0.00609 -0.01216 0.00040 AFIX 43 H9A 2 0.873912 0.228208 0.925625 11.00000 -1.20000 AFIX 0 C10A 1 0.772657 0.235115 0.850643 11.00000 0.02732 0.04806 = 0.03069 0.00492 -0.00151 -0.00202 AFIX 43 H10A 2 0.702977 0.229725 0.872322 11.00000 -1.20000 AFIX 0 C11A 1 0.527737 0.280869 0.934259 11.00000 0.05539 0.11759 = 0.03852 -0.01610 0.00262 -0.00311 AFIX 137 H11A 2 0.573441 0.245546 0.945170 11.00000 -1.50000 H11B 2 0.476542 0.294741 0.968496 11.00000 -1.50000 H11C 2 0.579207 0.315184 0.925762 11.00000 -1.50000 AFIX 0 C12A 1 0.382331 0.330030 0.840730 11.00000 0.07152 0.05607 = 0.04349 -0.00249 0.01498 0.01447 AFIX 137 H12A 2 0.441782 0.350933 0.818246 11.00000 -1.50000 H12B 2 0.360252 0.356938 0.877579 11.00000 -1.50000 H12C 2 0.314897 0.321602 0.814310 11.00000 -1.50000 AFIX 0 C13A 1 0.310794 0.214030 0.893709 11.00000 0.04698 0.07322 = 0.06263 0.00738 0.01850 0.00160 AFIX 137 H13A 2 0.261591 0.197961 0.859310 11.00000 -1.50000 H13B 2 0.266882 0.243078 0.921933 11.00000 -1.50000 H13C 2 0.337497 0.179284 0.915609 11.00000 -1.50000 AFIX 0 C14A 1 0.565976 0.106259 0.883366 11.00000 0.05212 0.05699 = 0.04763 0.01660 -0.00655 0.00068 AFIX 137 H14A 2 0.639350 0.125789 0.896547 11.00000 -1.50000 H14B 2 0.574483 0.060836 0.878701 11.00000 -1.50000 H14C 2 0.506807 0.117931 0.914286 11.00000 -1.50000 AFIX 0 C15A 1 0.634937 0.101371 0.750383 11.00000 0.03589 0.04582 = 0.04961 -0.00151 0.00140 0.01038 AFIX 137 H15A 2 0.629429 0.122013 0.712503 11.00000 -1.50000 H15B 2 0.622456 0.056445 0.740941 11.00000 -1.50000 H15C 2 0.711477 0.108831 0.768431 11.00000 -1.50000 AFIX 0 C16A 1 0.385998 0.090470 0.786321 11.00000 0.04145 0.04622 = 0.06895 0.00690 -0.01123 -0.00503 AFIX 137 H16A 2 0.326400 0.103312 0.816630 11.00000 -1.50000 H16B 2 0.399339 0.045601 0.786081 11.00000 -1.50000 H16C 2 0.360787 0.099695 0.745441 11.00000 -1.50000 AFIX 0 C17A 1 0.263215 0.227961 0.703846 11.00000 0.02661 0.05428 = 0.05340 -0.00296 -0.00102 -0.00064 AFIX 137 H17A 2 0.292401 0.211891 0.741217 11.00000 -1.50000 H17B 2 0.209839 0.197532 0.682973 11.00000 -1.50000 H17C 2 0.222967 0.267302 0.714811 11.00000 -1.50000 AFIX 0 C18A 1 0.439210 0.162634 0.619414 11.00000 0.03869 0.04550 = 0.04930 -0.00758 0.00037 0.00191 AFIX 137 H18A 2 0.506983 0.167221 0.593475 11.00000 -1.50000 H18B 2 0.378076 0.140904 0.594856 11.00000 -1.50000 H18C 2 0.459559 0.138471 0.653492 11.00000 -1.50000 AFIX 0 C19A 1 0.320334 0.274182 0.582982 11.00000 0.05897 0.06289 = 0.04927 0.00047 -0.02321 0.00178 AFIX 137 H19A 2 0.277239 0.311885 0.596908 11.00000 -1.50000 H19B 2 0.267974 0.243077 0.562312 11.00000 -1.50000 H19C 2 0.380676 0.284526 0.554238 11.00000 -1.50000 AFIX 0 C20A 1 0.372596 0.409231 0.698787 11.00000 0.03542 0.04107 = 0.06482 0.00114 0.00477 0.00946 AFIX 137 H20A 2 0.308912 0.387996 0.675878 11.00000 -1.50000 H20B 2 0.381629 0.451438 0.686310 11.00000 -1.50000 H20C 2 0.356090 0.411606 0.742940 11.00000 -1.50000 AFIX 0 C21A 1 0.555000 0.389150 0.604747 11.00000 0.04514 0.05062 = 0.05808 0.02627 0.00097 -0.00284 AFIX 137 H21A 2 0.628109 0.369164 0.592571 11.00000 -1.50000 H21B 2 0.564711 0.434547 0.607822 11.00000 -1.50000 H21C 2 0.496210 0.376415 0.573888 11.00000 -1.50000 AFIX 0 C22A 1 0.621179 0.398356 0.736604 11.00000 0.04062 0.04426 = 0.05600 -0.00273 -0.01174 -0.00147 AFIX 137 H22A 2 0.598803 0.391812 0.778755 11.00000 -1.50000 H22B 2 0.629058 0.443136 0.732943 11.00000 -1.50000 H22C 2 0.694778 0.377813 0.726738 11.00000 -1.50000 AFIX 0 CR1B 3 1.399719 0.246212 0.252252 11.00000 0.02063 0.03051 = 0.02555 0.00296 -0.00066 0.00164 SI1B 7 1.513618 0.197813 0.370816 11.00000 0.02772 0.03884 = 0.02483 0.00518 -0.00111 0.00153 SI2B 7 1.617392 0.149199 0.250450 11.00000 0.02837 0.03635 = 0.02865 -0.00018 -0.00307 0.00713 SI3B 7 1.575353 0.369688 0.257466 11.00000 0.03207 0.03256 = 0.02564 -0.00062 0.00114 -0.00348 SI4B 7 1.495936 0.308203 0.136062 11.00000 0.02740 0.03412 = 0.02406 0.00223 -0.00242 0.00224 N1B 5 1.247534 0.293560 0.240013 11.00000 0.02526 0.03536 = 0.02970 0.00306 -0.00014 0.00380 N2B 5 1.272679 0.179116 0.262043 11.00000 0.02159 0.03144 = 0.02747 0.00429 -0.00045 0.00174 N3B 5 1.522306 0.193608 0.293176 11.00000 0.02386 0.02970 = 0.02430 0.00152 -0.00447 0.00174 N4B 5 1.500827 0.313505 0.214121 11.00000 0.02480 0.02960 = 0.02566 0.00227 0.00006 0.00118 C1B 1 1.239483 0.354203 0.227882 11.00000 0.03600 0.03432 = 0.03630 0.00043 0.00103 0.00665 AFIX 43 H1B 2 1.308769 0.376999 0.223631 11.00000 -1.20000 AFIX 0 C2B 1 1.138253 0.383965 0.221514 11.00000 0.03862 0.04219 = 0.04221 0.00208 -0.00248 0.01283 AFIX 43 H2B 2 1.137456 0.426226 0.212622 11.00000 -1.20000 AFIX 0 C3B 1 1.033642 0.350998 0.228339 11.00000 0.03209 0.05071 = 0.03964 0.00018 -0.00406 0.01173 AFIX 43 H3B 2 0.961748 0.371104 0.225113 11.00000 -1.20000 AFIX 0 C4B 1 1.038208 0.290023 0.239594 11.00000 0.02570 0.04385 = 0.03208 -0.00381 -0.00119 0.00662 AFIX 43 H4B 2 0.969170 0.266793 0.243024 11.00000 -1.20000 AFIX 0 C5B 1 1.146694 0.261184 0.246207 11.00000 0.02281 0.03199 = 0.02378 0.00009 0.00093 0.00377 C6B 1 1.159417 0.197517 0.256527 11.00000 0.02023 0.03857 = 0.02226 0.00205 -0.00072 -0.00158 C7B 1 1.066959 0.154495 0.262045 11.00000 0.02207 0.04869 = 0.02786 -0.00064 -0.00024 -0.00355 AFIX 43 H7B 2 0.989795 0.168151 0.259254 11.00000 -1.20000 AFIX 0 C8B 1 1.088236 0.094302 0.271234 11.00000 0.02997 0.04183 = 0.03628 -0.00078 0.00167 -0.00550 AFIX 43 H8B 2 1.026715 0.065790 0.275387 11.00000 -1.20000 AFIX 0 C9B 1 1.203938 0.074800 0.274516 11.00000 0.03308 0.03661 = 0.03775 0.00424 -0.00494 -0.00377 AFIX 43 H9B 2 1.221650 0.032712 0.279873 11.00000 -1.20000 AFIX 0 C10B 1 1.290467 0.118255 0.269765 11.00000 0.02824 0.02975 = 0.03620 0.00354 -0.00191 -0.00242 AFIX 43 H10B 2 1.367715 0.104592 0.272062 11.00000 -1.20000 AFIX 0 C11B 1 1.423079 0.265740 0.400068 11.00000 0.05891 0.05674 = 0.03566 0.00463 0.01053 0.01534 AFIX 137 H11D 2 1.462808 0.304586 0.392805 11.00000 -1.50000 H11E 2 1.409817 0.264760 0.444258 11.00000 -1.50000 H11F 2 1.349149 0.263483 0.378478 11.00000 -1.50000 AFIX 0 C12B 1 1.446518 0.128195 0.403993 11.00000 0.04392 0.05748 = 0.03656 0.01582 -0.00659 -0.01378 AFIX 137 H12D 2 1.369473 0.120513 0.386659 11.00000 -1.50000 H12E 2 1.440880 0.136624 0.448778 11.00000 -1.50000 H12F 2 1.494457 0.091403 0.393720 11.00000 -1.50000 AFIX 0 C13B 1 1.654489 0.208305 0.412633 11.00000 0.04490 0.06240 = 0.03271 0.00795 -0.01045 -0.00975 AFIX 137 H13D 2 1.702797 0.171723 0.402032 11.00000 -1.50000 H13E 2 1.640411 0.213046 0.457064 11.00000 -1.50000 H13F 2 1.693743 0.245620 0.400615 11.00000 -1.50000 AFIX 0 C14B 1 1.671046 0.080453 0.288058 11.00000 0.10730 0.06224 = 0.04502 0.00483 0.00871 0.05117 AFIX 137 H14D 2 1.711740 0.095036 0.326049 11.00000 -1.50000 H14E 2 1.723673 0.056280 0.260067 11.00000 -1.50000 H14F 2 1.605774 0.054103 0.297721 11.00000 -1.50000 AFIX 0 C15B 1 1.753502 0.192513 0.233068 11.00000 0.02458 0.07335 = 0.04593 -0.01451 0.00112 0.00208 AFIX 137 H15D 2 1.735877 0.224160 0.205259 11.00000 -1.50000 H15E 2 1.809518 0.163080 0.213519 11.00000 -1.50000 H15F 2 1.785724 0.212771 0.271408 11.00000 -1.50000 AFIX 0 C16B 1 1.558113 0.116148 0.174210 11.00000 0.04160 0.04892 = 0.03482 -0.01030 -0.00132 -0.00196 AFIX 137 H16D 2 1.483256 0.096531 0.180380 11.00000 -1.50000 H16E 2 1.611273 0.084942 0.154961 11.00000 -1.50000 H16F 2 1.548863 0.149716 0.147488 11.00000 -1.50000 AFIX 0 C17B 1 1.695956 0.340167 0.302446 11.00000 0.04200 0.05326 = 0.04976 -0.00531 -0.01477 -0.00559 AFIX 137 H17D 2 1.666508 0.308906 0.328258 11.00000 -1.50000 H17E 2 1.730540 0.374884 0.328556 11.00000 -1.50000 H17F 2 1.754201 0.321197 0.274162 11.00000 -1.50000 AFIX 0 C18B 1 1.649643 0.429449 0.213615 11.00000 0.07001 0.05245 = 0.03831 -0.00108 -0.00007 -0.03197 AFIX 137 H18D 2 1.690421 0.408356 0.178282 11.00000 -1.50000 H18E 2 1.704766 0.453289 0.240606 11.00000 -1.50000 H18F 2 1.592391 0.457791 0.199145 11.00000 -1.50000 AFIX 0 C19B 1 1.481590 0.416054 0.315013 11.00000 0.05421 0.04754 = 0.04834 -0.00815 0.00559 0.00183 AFIX 137 H19D 2 1.432553 0.443831 0.293716 11.00000 -1.50000 H19E 2 1.530020 0.440904 0.344937 11.00000 -1.50000 H19F 2 1.433300 0.387604 0.336395 11.00000 -1.50000 AFIX 0 C20B 1 1.638443 0.286569 0.098686 11.00000 0.03771 0.06336 = 0.02983 0.00533 0.00268 0.01084 AFIX 137 H20D 2 1.697027 0.317250 0.113621 11.00000 -1.50000 H20E 2 1.631262 0.286067 0.053971 11.00000 -1.50000 H20F 2 1.661053 0.245153 0.109053 11.00000 -1.50000 AFIX 0 C21B 1 1.387685 0.247109 0.105662 11.00000 0.04661 0.04547 = 0.03680 0.00024 -0.01235 -0.00406 AFIX 137 H21D 2 1.399609 0.208872 0.125590 11.00000 -1.50000 H21E 2 1.397581 0.238229 0.061131 11.00000 -1.50000 H21F 2 1.309712 0.262533 0.114495 11.00000 -1.50000 AFIX 0 C22B 1 1.448604 0.380562 0.102111 11.00000 0.04197 0.04283 = 0.03509 0.00978 -0.00341 0.00191 AFIX 137 H22D 2 1.377969 0.396216 0.122542 11.00000 -1.50000 H22E 2 1.434032 0.370790 0.058059 11.00000 -1.50000 H22F 2 1.509111 0.412445 0.108014 11.00000 -1.50000 AFIX 0 K003 4 0.000000 0.000000 1.000000 10.50000 0.02843 0.03584 = 0.02551 -0.00078 -0.00113 0.00264 O00O 6 -0.185162 0.068214 1.054483 11.00000 0.03369 0.04334 = 0.03389 -0.00023 -0.00641 0.00837 O00S 6 0.050686 0.115498 1.065680 11.00000 0.04205 0.03920 = 0.02930 -0.00224 -0.00023 0.00063 O00U 6 -0.227752 -0.032080 0.966273 11.00000 0.02899 0.04880 = 0.03447 -0.00648 0.00258 -0.00217 O01V 6 -0.014533 0.039846 0.888724 11.00000 0.04584 0.16999 = 0.08423 0.08682 -0.02168 -0.03971 C01G 1 -0.286701 0.063430 1.017916 11.00000 0.03472 0.05799 = 0.03277 -0.00042 -0.00236 0.01247 AFIX 23 H01A 2 -0.273585 0.082755 0.979214 11.00000 -1.20000 H01B 2 -0.350720 0.085528 1.040419 11.00000 -1.20000 AFIX 0 C01K 1 -0.054144 0.076580 0.794300 11.00000 0.03530 0.03921 = 0.04285 0.00668 -0.00184 0.00130 AFIX 23 H01C 2 -0.080160 0.119385 0.789100 11.00000 -1.20000 H01D 2 -0.076561 0.048642 0.757531 11.00000 -1.20000 AFIX 0 C01Q 1 -0.316264 -0.003442 1.004084 11.00000 0.02114 0.06293 = 0.03518 -0.00501 0.00137 0.00395 AFIX 23 H01E 2 -0.322566 -0.023684 1.042710 11.00000 -1.20000 H01F 2 -0.391041 -0.007910 0.982457 11.00000 -1.20000 AFIX 0 C02G 1 0.158918 0.117806 1.097814 11.00000 0.04008 0.04341 = 0.03468 -0.00528 -0.00772 -0.00610 AFIX 23 H02A 2 0.155439 0.091071 1.132115 11.00000 -1.20000 H02B 2 0.176123 0.161070 1.115023 11.00000 -1.20000 AFIX 0 C02K 1 0.249510 0.095382 1.053562 11.00000 0.03863 0.04439 = 0.04551 -0.00332 -0.00424 -0.00920 AFIX 23 H02C 2 0.249302 0.120377 1.017903 11.00000 -1.20000 H02D 2 0.325939 0.099910 1.073449 11.00000 -1.20000 AFIX 0 C02N 1 -0.104145 0.054005 0.851872 11.00000 0.03885 0.06729 = 0.05623 0.01933 0.00171 0.00101 AFIX 23 H02E 2 -0.152487 0.086843 0.873568 11.00000 -1.20000 H02F 2 -0.152678 0.016584 0.841332 11.00000 -1.20000 AFIX 0 C02W 1 -0.150634 0.131616 1.070027 11.00000 0.05063 0.03775 = 0.03750 -0.00600 -0.00620 0.01365 AFIX 23 H02G 2 -0.211509 0.154180 1.094709 11.00000 -1.20000 H02H 2 -0.138866 0.152451 1.032081 11.00000 -1.20000 AFIX 0 C024 1 0.074772 0.075167 0.804479 11.00000 0.03618 0.07566 = 0.05204 0.01818 -0.00378 -0.00423 AFIX 23 H02I 2 0.109689 0.038760 0.780391 11.00000 -1.20000 H02J 2 0.111924 0.113716 0.792703 11.00000 -1.20000 AFIX 0 C028 1 -0.040486 0.133158 1.106324 11.00000 0.04204 0.03721 = 0.03427 -0.00457 -0.00029 0.00792 AFIX 23 H02K 2 -0.026505 0.175673 1.126531 11.00000 -1.20000 H02L 2 -0.045989 0.104067 1.138571 11.00000 -1.20000 AFIX 0 C033 1 0.086313 0.070391 0.871313 11.00000 0.04538 0.13003 = 0.07410 0.05767 -0.01431 -0.03505 AFIX 23 H03A 2 0.155305 0.046020 0.879900 11.00000 -1.20000 H03B 2 0.092913 0.112330 0.893995 11.00000 -1.20000 AFIX 0 K004 4 1.000000 0.000000 0.500000 10.50000 0.02732 0.03153 = 0.02988 0.00038 -0.00365 0.00278 O00F 6 0.957356 0.059764 0.618063 11.00000 0.03125 0.03779 = 0.03214 -0.00322 -0.00460 0.00277 O00G 6 1.190230 0.039704 0.573895 11.00000 0.02959 0.04590 = 0.02847 0.00258 -0.00542 0.00602 O00H 6 0.776936 0.043741 0.529533 11.00000 0.02879 0.04176 = 0.02867 0.00022 -0.00105 0.00001 O00X 6 1.032885 0.118182 0.479151 11.00000 0.03763 0.05517 = 0.06564 0.02768 -0.00412 0.00062 C01A 1 1.157535 0.054888 0.636027 11.00000 0.03472 0.04762 = 0.02492 -0.00229 -0.00639 -0.00043 AFIX 23 H01G 2 1.221812 0.076436 0.659133 11.00000 -1.20000 H01H 2 1.138963 0.016343 0.655290 11.00000 -1.20000 AFIX 0 C01B 1 0.756318 0.058882 0.593254 11.00000 0.02730 0.04835 = 0.03287 -0.00396 0.00311 0.00653 AFIX 23 H01I 2 0.749217 0.020381 0.614263 11.00000 -1.20000 H01J 2 0.684047 0.082711 0.599522 11.00000 -1.20000 AFIX 0 C01D 1 0.857086 0.097698 0.618954 11.00000 0.03011 0.04643 = 0.03221 -0.00777 -0.00078 0.00633 AFIX 23 H01K 2 0.870458 0.132967 0.593963 11.00000 -1.20000 H01L 2 0.840105 0.114929 0.661654 11.00000 -1.20000 AFIX 0 C01H 1 1.055066 0.096171 0.638209 11.00000 0.03255 0.03980 = 0.02952 -0.00515 -0.00265 -0.00386 AFIX 23 H01M 2 1.042683 0.115390 0.680714 11.00000 -1.20000 H01N 2 1.067365 0.129934 0.611236 11.00000 -1.20000 AFIX 0 C01R 1 0.985696 0.198757 0.419828 11.00000 0.04310 0.04009 = 0.03396 0.00637 0.00146 0.00630 AFIX 23 H01O 2 0.949739 0.232674 0.447014 11.00000 -1.20000 H01P 2 0.965516 0.203887 0.376636 11.00000 -1.20000 AFIX 0 C02L 1 1.116057 0.198658 0.428528 11.00000 0.04833 0.05055 = 0.03739 0.00558 -0.00174 -0.00843 AFIX 23 H02M 2 1.156348 0.198939 0.388610 11.00000 -1.20000 H02N 2 1.141530 0.235289 0.456172 11.00000 -1.20000 AFIX 0 C015 1 0.683437 0.010802 0.499783 11.00000 0.02227 0.04114 = 0.04061 -0.00098 -0.00103 0.00109 AFIX 23 H01Q 2 0.612159 0.035573 0.505583 11.00000 -1.20000 H01R 2 0.671239 -0.029352 0.517353 11.00000 -1.20000 AFIX 0 C018 1 1.288212 0.000545 0.567160 11.00000 0.02859 0.03924 = 0.03756 0.00401 -0.00863 -0.00115 AFIX 23 H01S 2 1.271779 -0.039524 0.584114 11.00000 -1.20000 H01T 2 1.354193 0.020824 0.589856 11.00000 -1.20000 AFIX 0 C027 1 0.947516 0.135330 0.437226 11.00000 0.03754 0.05368 = 0.05928 0.01597 -0.01135 -0.00554 AFIX 23 H02O 2 0.870831 0.137873 0.457044 11.00000 -1.20000 H02P 2 0.943868 0.104645 0.400468 11.00000 -1.20000 AFIX 0 C029 1 1.138643 0.138375 0.457204 11.00000 0.03646 0.07961 = 0.06815 0.02989 0.00435 0.00215 AFIX 23 H02Q 2 1.170528 0.106541 0.426143 11.00000 -1.20000 H02R 2 1.194419 0.145744 0.491355 11.00000 -1.20000 AFIX 0 K005 4 1.000000 0.500000 0.500000 10.50000 0.02646 0.03612 = 0.02711 -0.00188 0.00034 0.00343 O00Q 6 1.094616 0.393110 0.440372 11.00000 0.03326 0.04011 = 0.03422 -0.00563 0.00302 -0.00028 O00R 6 1.150422 0.585616 0.564148 11.00000 0.03412 0.03681 = 0.03660 0.00088 -0.00437 0.00024 O00W 6 1.240208 0.490746 0.481536 11.00000 0.03033 0.04067 = 0.04082 -0.00054 -0.00057 0.00473 O013 6 0.972497 0.433243 0.595407 11.00000 0.03827 0.13581 = 0.05839 0.04563 0.00788 0.01582 C01O 1 1.284237 0.430265 0.466570 11.00000 0.02947 0.03632 = 0.06203 -0.00161 0.00541 0.01188 AFIX 23 H01U 2 1.282287 0.406369 0.503001 11.00000 -1.20000 H01V 2 1.364774 0.432530 0.452133 11.00000 -1.20000 AFIX 0 C01Y 1 1.259036 0.591485 0.534183 11.00000 0.03537 0.04356 = 0.03923 0.00164 0.00371 -0.00870 AFIX 23 H01W 2 1.310267 0.619959 0.560079 11.00000 -1.20000 H01X 2 1.248064 0.608852 0.494331 11.00000 -1.20000 AFIX 0 C02A 1 1.018308 0.363209 0.396708 11.00000 0.04683 0.03653 = 0.03042 0.00044 -0.00227 0.00681 AFIX 23 H02S 2 1.048848 0.321875 0.381116 11.00000 -1.20000 H02T 2 1.010016 0.388445 0.361510 11.00000 -1.20000 AFIX 0 C02P 1 1.094548 0.644239 0.573744 11.00000 0.03524 0.03151 = 0.03678 -0.00284 -0.00390 0.00252 AFIX 23 H02U 2 1.083829 0.661548 0.533844 11.00000 -1.20000 H02V 2 1.142872 0.673780 0.600216 11.00000 -1.20000 AFIX 0 C02T 1 0.884107 0.431936 0.640138 11.00000 0.03911 0.05171 = 0.05222 0.01327 0.00269 0.00474 AFIX 23 H02W 2 0.847000 0.390284 0.637298 11.00000 -1.20000 H02X 2 0.824791 0.463338 0.633555 11.00000 -1.20000 AFIX 0 C02V 1 1.207670 0.398965 0.415591 11.00000 0.03413 0.04497 = 0.04880 -0.00803 0.00923 0.00688 AFIX 23 H02Y 2 1.205634 0.424512 0.380361 11.00000 -1.20000 H 2 1.238163 0.357327 0.401036 11.00000 -1.20000 AFIX 0 C03B 1 0.937685 0.445940 0.700184 11.00000 0.03840 0.17170 = 0.07546 -0.05440 -0.00268 -0.00439 AFIX 23 H03C 2 0.935006 0.408862 0.723546 11.00000 -1.20000 H03D 2 0.896845 0.480465 0.724112 11.00000 -1.20000 AFIX 0 C03D 1 1.061968 0.464584 0.688787 11.00000 0.04920 0.08887 = 0.11399 0.00028 -0.02418 -0.01130 AFIX 23 H03E 2 1.070531 0.510145 0.687346 11.00000 -1.20000 H03F 2 1.114677 0.450539 0.720094 11.00000 -1.20000 AFIX 0 C023 1 1.311243 0.528355 0.524083 11.00000 0.02731 0.04815 = 0.04068 0.00292 -0.00067 -0.00236 AFIX 23 H02Z 2 1.389989 0.531406 0.507282 11.00000 -1.20000 HA 2 1.315902 0.509439 0.563483 11.00000 -1.20000 AFIX 0 C030 1 1.080361 0.429315 0.626653 11.00000 0.03485 0.10888 = 0.06101 0.03438 0.00745 0.00599 AFIX 23 H03G 2 1.142909 0.448605 0.604079 11.00000 -1.20000 H03H 2 1.100223 0.385335 0.630809 11.00000 -1.20000 AFIX 0 K006 4 1.000000 0.500000 1.000000 10.50000 0.03257 0.03474 = 0.03763 0.00408 0.00354 0.00276 O00I 6 0.777520 0.455826 0.964361 11.00000 0.03555 0.05205 = 0.04014 0.01096 -0.00173 0.00074 O00K 6 0.962356 0.446379 0.878882 11.00000 0.03992 0.04697 = 0.04141 -0.00287 0.00424 -0.00113 O00L 6 0.807650 0.532923 1.072529 11.00000 0.03904 0.04355 = 0.04378 0.00817 0.01078 0.00404 O017 6 1.026467 0.383018 1.024746 11.00000 0.05990 0.06099 = 0.13346 0.04366 0.03172 0.01395 C01E 1 0.835598 0.543110 1.136537 11.00000 0.05149 0.04675 = 0.04380 0.00422 0.01441 0.00308 AFIX 23 H01Y 2 0.853060 0.502968 1.152848 11.00000 -1.20000 HB 2 0.769851 0.562451 1.159914 11.00000 -1.20000 AFIX 0 C01F 1 1.062624 0.414961 0.857081 11.00000 0.05380 0.05087 = 0.04741 0.00294 0.01164 0.00848 AFIX 23 H01Z 2 1.052315 0.399367 0.813291 11.00000 -1.20000 HC 2 1.075442 0.378625 0.880577 11.00000 -1.20000 AFIX 0 C01I 1 0.705866 0.497194 1.061591 11.00000 0.03626 0.04719 = 0.05073 0.00950 0.00767 0.00134 AFIX 23 H01 2 0.640191 0.518759 1.083075 11.00000 -1.20000 HD 2 0.714637 0.455984 1.077385 11.00000 -1.20000 AFIX 0 C01M 1 0.955238 0.292975 1.063589 11.00000 0.06183 0.05210 = 0.04752 0.01070 -0.00955 -0.00525 AFIX 23 H0AA 2 0.940792 0.282059 1.105894 11.00000 -1.20000 HE 2 0.906433 0.266273 1.034602 11.00000 -1.20000 AFIX 0 C02C 1 0.683939 0.488998 0.993399 11.00000 0.03506 0.05417 = 0.05296 0.01698 0.00387 0.00608 AFIX 23 H02 2 0.611357 0.465527 0.984740 11.00000 -1.20000 HF 2 0.676785 0.530221 0.977437 11.00000 -1.20000 AFIX 0 C02F 1 0.862783 0.406967 0.873879 11.00000 0.05054 0.06154 = 0.04716 0.00016 -0.00052 -0.01319 AFIX 23 H1AA 2 0.874926 0.369997 0.896566 11.00000 -1.20000 HG 2 0.847902 0.392486 0.830201 11.00000 -1.20000 AFIX 0 C02Z 1 0.932525 0.361269 1.058604 11.00000 0.05889 0.06583 = 0.08151 0.03648 0.01881 0.01254 AFIX 23 H2AA 2 0.859139 0.366638 1.036898 11.00000 -1.20000 HH 2 0.928322 0.384461 1.099944 11.00000 -1.20000 AFIX 0 C03A 1 1.077561 0.286176 1.047331 11.00000 0.04626 0.05625 = 0.24492 0.04647 0.02527 0.01315 AFIX 23 H03I 2 1.121748 0.273973 1.082877 11.00000 -1.20000 H03J 2 1.087123 0.253440 1.012663 11.00000 -1.20000 AFIX 0 C03C 1 1.118626 0.344810 1.030223 11.00000 0.04488 0.08533 = 0.11138 0.04602 -0.00029 0.01265 AFIX 23 H03K 2 1.172164 0.363994 1.061910 11.00000 -1.20000 H03L 2 1.160509 0.338577 0.990640 11.00000 -1.20000 AFIX 0 C020 1 0.763346 0.443496 0.900303 11.00000 0.04295 0.06628 = 0.04067 0.00777 -0.00865 -0.00632 AFIX 23 H3AA 2 0.758028 0.483232 0.881320 11.00000 -1.20000 HI 2 0.691206 0.419684 0.891410 11.00000 -1.20000 AFIX 0 HKLF 4 REM pimx005_a.res in P-1 REM R1 = 0.0563 for 20467 Fo > 4sig(Fo) and 0.0675 for all 23726 data REM 1112 parameters refined using 0 restraints END WGHT 0.0409 12.4706 REM Highest difference peak 1.019, deepest hole -0.541, 1-sigma level 0.140 Q1 1 0.4013 0.2465 0.7527 11.00000 0.05 1.02 ; _shelx_res_checksum 7331 _shelx_hkl_file ; -13 -3 13 0.49 0.89 0 -12 -10 10 0.42 0.85 0 -12 -9 10 4.76 0.95 0 -12 -8 10 15.68 0.93 0 -12 -7 10 8.51 0.91 0 -12 -6 10 1.22 0.82 0 -12 -5 10 0.66 0.78 0 -12 -2 11 5.38 0.79 0 -12 -1 11 4.05 0.69 0 -12 1 12 9.60 0.67 0 -12 4 14 2.77 0.64 0 -11 -16 10 2.56 1.23 0 -11 -14 9 7.38 0.95 0 -11 -13 9 2.90 1.02 0 -11 -10 8 0.10 0.73 0 -11 -9 8 0.31 0.72 0 -11 -8 8 18.82 0.82 0 -11 -7 8 2.56 0.77 0 -11 -6 8 4.56 0.76 0 -11 -5 8 5.27 0.70 0 -11 6 13 3.60 0.53 0 -11 7 14 0.29 0.49 0 -10 -18 9 -0.20 0.99 0 -10 -16 8 -0.92 0.92 0 -10 -13 7 2.34 0.79 0 -10 -12 7 0.83 0.91 0 -10 -2 7 2.78 0.53 0 -10 -1 7 0.80 0.51 0 -10 5 10 4.65 0.43 0 -10 10 15 0.27 0.38 0 -9 -19 8 -0.74 1.07 0 -9 -17 7 1.59 0.84 0 -9 -10 5 11.37 0.61 0 -9 -9 5 6.55 0.70 0 -9 -8 5 4.44 0.69 0 -9 -7 5 8.86 0.65 0 -9 -6 5 21.54 0.66 0 -9 -5 5 1.52 0.58 0 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0.58 0 2 13 -2 67.49 0.51 0 2 13 8 27.35 0.43 0 3 -19 4 2.34 0.58 0 3 -19 5 10.78 0.73 0 3 -19 6 6.95 0.73 0 3 -19 7 1.56 0.62 0 3 -19 8 0.03 0.62 0 3 -19 9 2.85 0.62 0 3 -18 0 50.69 0.74 0 3 -18 11 4.43 0.74 0 3 -18 12 5.17 0.63 0 3 -17 14 -0.20 0.73 0 3 -16 -4 37.25 0.57 0 3 -15 17 4.79 0.70 0 3 -14 18 0.86 0.68 0 3 -13 -8 6.60 0.35 0 3 -11 20 0.96 0.63 0 3 -9 21 0.20 0.55 0 3 -7 -12 3.82 0.17 0 3 -4 22 14.07 0.50 0 3 -3 22 2.52 0.48 0 3 3 -14 4.25 0.29 0 3 9 -12 3.66 0.42 0 3 10 -11 0.50 0.43 0 3 13 -8 3.65 0.43 0 3 13 14 10.02 0.43 0 3 14 -7 114.59 0.74 0 3 15 -5 15.31 0.50 0 3 16 -2 72.24 0.62 0 3 17 2 5.07 0.58 0 4 -21 2 7.89 0.67 0 4 -21 8 19.33 0.88 0 4 -21 9 -0.17 0.89 0 4 -21 10 -0.25 0.72 0 4 -20 13 1.67 0.91 0 4 -19 15 5.15 0.94 0 4 -18 -5 11.28 0.62 0 4 -18 17 0.64 0.84 0 4 -17 18 1.02 0.86 0 4 -16 19 -0.25 0.83 0 4 -15 20 1.08 0.86 0 4 -14 21 3.37 0.85 0 4 -13 -11 3.78 0.38 0 4 -12 22 12.14 0.83 0 4 -10 -13 19.62 0.31 0 4 -10 23 1.11 0.78 0 4 -8 -14 43.66 0.26 0 4 -7 24 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0.71 0.08 0 0 3 -4 17.42 0.22 0 0 5 -5 21.48 0.29 0 0 6 -5 27.55 0.32 0 0 6 8 50.63 0.21 0 0 7 -5 188.43 0.52 0 0 8 -5 4.01 0.36 0 0 9 -4 22.48 0.34 0 0 9 7 17.68 0.28 0 0 10 -4 2.40 0.39 0 0 10 6 88.53 0.38 0 0 11 -3 447.51 0.86 0 0 11 -2 28.14 0.38 0 0 11 5 19.28 0.32 0 0 12 -2 23.66 0.44 0 0 12 -1 1.74 0.41 0 0 12 0 37.37 0.39 0 0 12 1 15.85 0.35 0 0 12 2 25.79 0.41 0 0 12 3 4.63 0.37 0 1 -6 1 361.43 0.56 0 1 -6 2 36.35 0.32 0 1 -6 3 30.70 0.31 0 1 -6 4 117.52 0.41 0 1 -5 7 67.33 0.36 0 1 -4 9 21.47 0.29 0 1 -3 10 18.25 0.30 0 1 -2 11 22.10 0.27 0 1 2 -10 2.83 0.19 0 1 4 13 16.13 0.12 0 1 5 -11 181.80 0.51 0 1 6 -11 22.57 0.34 0 1 7 -11 0.42 0.33 0 1 8 -11 14.18 0.38 0 1 9 -11 20.40 0.42 0 1 11 -10 6.49 0.37 0 1 12 -10 193.82 0.80 0 1 13 -9 26.14 0.47 0 1 13 11 9.04 0.41 0 1 14 10 0.52 0.42 0 1 15 -8 3.72 0.57 0 1 15 9 42.09 0.52 0 1 16 -6 17.76 0.51 0 1 16 7 5.08 0.46 0 1 17 -5 2.40 0.62 0 1 17 -4 0.67 0.50 0 1 17 6 4.15 0.50 0 1 18 -1 5.62 0.64 0 1 18 0 90.92 0.77 0 1 18 1 12.69 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22 -9 9.87 0.76 0 3 22 9 1.55 0.74 0 3 23 -8 0.94 0.91 0 3 23 -7 0.23 0.75 0 3 23 6 0.78 0.69 0 3 23 7 -0.36 0.82 0 3 24 -5 6.81 0.97 0 3 24 -4 0.74 0.92 0 3 24 -3 3.30 0.82 0 3 24 -2 2.06 0.80 0 3 24 1 0.29 0.74 0 3 24 2 1.79 0.75 0 3 24 3 2.12 0.93 0 3 24 4 2.31 0.91 0 4 -14 -2 39.10 0.53 0 4 -14 9 10.60 0.53 0 4 -13 -5 2.03 0.41 0 4 -12 13 14.15 0.64 0 4 -11 15 8.91 0.53 0 4 -10 -10 54.79 0.38 0 4 -10 16 48.90 0.69 0 4 -9 17 25.77 0.58 0 4 -8 18 25.25 0.58 0 4 -6 19 0.05 0.55 0 4 -2 21 22.10 0.50 0 4 2 -19 22.21 0.35 0 4 13 -19 11.20 0.70 0 4 14 20 21.28 0.46 0 4 16 -18 2.08 0.80 0 4 17 18 0.54 0.59 0 4 18 -17 -1.09 0.84 0 4 19 -16 0.55 0.84 0 4 20 -15 4.18 0.80 0 4 21 -14 0.44 0.82 0 4 21 14 0.73 0.74 0 4 22 -13 6.91 0.88 0 4 23 -12 -0.27 1.02 0 4 24 -11 3.61 1.09 0 4 24 -10 19.18 0.94 0 4 25 -9 -0.24 1.06 0 4 25 -8 -0.81 0.90 0 4 26 -6 0.72 1.19 0 4 26 -5 0.90 1.12 0 4 26 -4 6.48 0.98 0 5 -16 -1 2.76 0.60 0 5 -16 9 5.02 0.60 0 5 -15 -5 5.83 0.49 0 5 -15 11 13.83 0.73 0 5 -15 12 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7.82 0.25 0 1 1 12 10.44 0.18 0 1 8 14 67.48 0.22 0 1 9 -13 24.11 0.43 0 1 10 -13 22.97 0.48 0 1 12 13 17.82 0.37 0 1 13 -12 3.32 0.43 0 1 14 -12 3.13 0.55 0 1 14 12 41.85 0.48 0 1 15 -11 2.35 0.50 0 1 15 11 11.48 0.45 0 1 16 -11 4.88 0.63 0 1 17 -10 0.99 0.66 0 1 17 9 2.18 0.49 0 1 18 -9 2.59 0.68 0 1 18 8 70.95 0.65 0 1 19 -8 3.48 0.73 0 1 19 -7 4.43 0.60 0 1 19 7 6.03 0.66 0 1 20 -6 3.24 0.75 0 1 20 -5 24.53 0.66 0 1 20 4 1.84 0.64 0 1 20 5 3.64 0.65 0 1 21 -3 3.13 0.74 0 1 21 -2 3.99 0.75 0 1 21 -1 0.43 0.74 0 1 21 0 2.00 0.75 0 1 21 1 5.30 0.75 0 1 21 2 5.50 0.71 0 2 -8 -2 29.22 0.29 0 2 -8 -1 21.78 0.33 0 2 -8 6 16.87 0.34 0 2 -7 9 14.87 0.32 0 2 -5 -8 15.82 0.17 0 2 -1 15 2.54 0.28 0 2 1 -14 51.43 0.25 0 2 3 -15 37.42 0.33 0 2 6 -16 7.43 0.39 0 2 7 -16 7.26 0.38 0 2 8 -16 6.49 0.41 0 2 11 -16 0.70 0.50 0 2 12 -16 17.20 0.57 0 2 13 -16 9.43 0.59 0 2 13 16 6.07 0.38 0 2 15 -15 4.37 0.65 0 2 15 15 2.61 0.44 0 2 16 -15 14.83 0.72 0 2 17 -14 2.75 0.61 0 2 18 13 10.53 0.63 0 2 19 -13 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8.08 0.61 0 6 -15 -5 12.24 0.54 0 6 -13 -10 6.24 0.44 0 6 -13 15 5.21 0.77 0 6 -11 18 7.83 0.62 0 6 -10 19 2.87 0.57 0 6 -7 21 0.90 0.71 0 6 -4 23 -0.28 0.62 0 7 -17 -3 8.55 0.69 0 7 -16 -6 5.99 0.65 0 7 -14 16 6.52 0.83 0 7 -10 -16 12.05 0.40 0 7 -8 22 6.46 0.78 0 7 -5 24 0.27 0.76 0 8 -19 2 2.56 0.75 0 8 -19 3 17.85 0.78 0 8 -19 4 1.73 0.74 0 8 -18 -4 4.19 0.63 0 8 -18 -3 0.83 0.80 0 8 -18 10 2.37 0.78 0 8 -17 -7 4.84 0.69 0 8 -17 13 21.23 0.84 0 8 -16 15 2.80 0.80 0 8 -15 -11 24.42 0.64 0 8 -14 18 -0.14 1.00 0 8 -13 -14 1.96 0.56 0 8 -13 19 2.91 0.91 0 8 -12 20 1.45 0.95 0 8 -11 21 -0.01 0.90 0 9 -19 -3 0.28 0.89 0 9 -19 10 0.32 0.87 0 9 -18 13 -0.09 0.93 0 9 -17 -9 1.26 0.74 0 9 -17 15 1.03 1.09 0 0 3 -6 11.84 0.24 0 0 7 -8 0.02 0.33 0 0 8 -8 4.56 0.29 0 0 9 9 2.77 0.24 0 0 10 -8 15.59 0.35 0 0 10 9 11.01 0.30 0 0 11 -8 2.08 0.34 0 0 12 -8 186.25 0.74 0 0 12 8 97.44 0.48 0 0 13 -7 34.60 0.46 0 0 13 7 35.09 0.40 0 0 14 -7 31.51 0.57 0 0 14 6 41.33 0.44 0 0 15 -6 0.26 0.54 0 0 15 -5 37.48 0.53 0 0 15 5 5.27 0.44 0 0 16 -5 5.22 0.55 0 0 16 -4 28.99 0.52 0 0 16 3 5.48 0.49 0 0 16 4 2.08 0.48 0 0 17 -3 7.04 0.57 0 0 17 -2 1.54 0.57 0 0 17 -1 9.97 0.56 0 0 17 0 1.50 0.56 0 0 17 1 0.70 0.55 0 0 17 2 -0.17 0.54 0 1 -4 6 121.39 0.36 0 1 -3 8 5.94 0.22 0 1 2 -11 34.75 0.22 0 1 4 -12 1.36 0.24 0 1 7 -13 38.14 0.41 0 1 8 -13 22.56 0.42 0 1 9 14 5.11 0.22 0 1 11 -13 -0.26 0.39 0 1 12 -13 14.81 0.53 0 1 13 -13 0.39 0.54 0 1 15 -12 24.68 0.65 0 1 16 11 0.09 0.47 0 1 17 -11 8.06 0.67 0 1 17 10 -0.21 0.54 0 1 18 -10 3.46 0.72 0 1 18 9 0.46 0.58 0 1 19 -9 1.40 0.75 0 1 19 8 -0.35 0.64 0 1 20 -8 6.44 0.75 0 1 20 -7 3.92 0.62 0 1 21 -6 2.11 0.76 0 1 21 -5 3.45 0.76 0 1 21 -4 2.14 0.62 0 1 21 3 0.04 0.67 0 1 21 4 2.72 0.69 0 1 22 -2 5.69 0.77 0 1 22 -1 19.63 0.79 0 1 22 0 8.83 0.76 0 2 -8 0 106.93 0.45 0 2 -8 1 54.45 0.40 0 2 -8 3 102.49 0.48 0 2 -8 4 197.96 0.58 0 2 -8 5 53.53 0.39 0 2 -7 8 11.78 0.32 0 2 -6 10 51.96 0.37 0 2 2 16 44.87 0.28 0 2 14 -16 64.60 0.76 0 2 15 -16 1.98 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4.76 0.95 0 3 25 -12 0.86 1.12 0 4 -12 -2 186.17 0.68 0 4 -12 6 101.46 0.69 0 4 -12 7 24.60 0.47 0 4 -11 10 6.00 0.44 0 4 -10 -8 145.04 0.50 0 4 -10 12 26.55 0.48 0 4 -8 15 3.10 0.42 0 4 -7 16 4.34 0.48 0 4 -3 19 0.73 0.42 0 4 3 21 3.48 0.37 0 4 5 -21 1.28 0.43 0 4 16 -21 2.92 0.86 0 4 19 -20 0.30 1.02 0 5 -14 -1 4.86 0.44 0 5 -14 0 37.62 0.60 0 5 -14 1 30.68 0.60 0 5 -14 2 2.43 0.54 0 5 -14 3 38.59 0.62 0 5 -14 4 29.54 0.63 0 5 -14 5 9.02 0.59 0 5 -14 6 1.18 0.50 0 5 -13 -5 8.36 0.46 0 5 -13 10 9.12 0.54 0 5 -11 14 0.43 0.51 0 5 -10 -11 34.60 0.42 0 5 -10 15 4.60 0.63 0 5 -6 19 6.71 0.56 0 5 5 23 2.21 0.42 0 5 6 -23 3.96 0.52 0 5 6 23 9.93 0.42 0 5 7 23 5.78 0.38 0 6 -15 -3 5.52 0.60 0 6 -14 -6 5.75 0.56 0 6 -12 15 19.62 0.78 0 6 -6 21 -0.34 0.62 0 6 -4 22 1.23 0.67 0 6 4 -24 9.13 0.48 0 7 -17 1 2.98 0.60 0 7 -17 2 5.73 0.61 0 7 -17 3 12.04 0.63 0 7 -17 4 2.49 0.62 0 7 -17 5 21.55 0.68 0 7 -16 -4 42.27 0.72 0 7 -16 10 5.52 0.70 0 7 -15 -7 2.57 0.60 0 7 -13 16 8.36 0.82 0 7 -12 -13 8.34 0.49 0 7 -12 17 6.48 0.80 0 7 -8 21 1.16 0.80 0 7 -7 22 2.09 0.77 0 7 -5 23 2.59 0.79 0 8 -18 0 8.98 0.71 0 8 -18 1 2.03 0.70 0 8 -18 4 6.30 0.72 0 8 -18 5 1.43 0.72 0 8 -18 6 3.25 0.73 0 8 -17 -5 8.93 0.62 0 8 -17 -4 0.44 0.70 0 8 -17 10 2.99 0.74 0 8 -16 13 4.39 0.79 0 8 -15 15 3.33 0.77 0 8 -13 18 1.78 0.76 0 8 -12 19 12.87 0.96 0 8 -11 20 0.24 0.93 0 8 -10 21 6.96 0.94 0 8 -9 22 0.45 0.92 0 8 -8 -19 3.36 0.39 0 9 -19 1 0.43 0.78 0 9 -19 2 0.33 0.79 0 9 -19 3 0.36 0.81 0 9 -19 4 1.52 0.80 0 9 -19 5 1.39 0.81 0 9 -18 -4 9.64 0.87 0 9 -18 10 1.28 0.83 0 9 -17 13 3.11 0.89 0 9 -16 15 0.55 0.88 0 9 -15 17 0.05 0.91 0 9 -14 18 1.04 1.08 0 10 -19 -3 2.32 1.00 0 10 -18 -7 -0.82 0.91 0 0 7 -9 78.69 0.43 0 0 10 -10 189.45 0.66 0 0 11 -10 -0.79 0.43 0 0 12 9 2.60 0.33 0 0 13 -9 17.60 0.45 0 0 14 -9 8.07 0.54 0 0 14 8 38.93 0.47 0 0 15 -8 14.13 0.48 0 0 15 7 3.68 0.41 0 0 16 -8 93.93 0.77 0 0 16 -7 -0.12 0.47 0 0 16 6 2.86 0.47 0 0 17 -7 28.23 0.68 0 0 17 -6 0.02 0.51 0 0 17 5 39.56 0.58 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1.18 0.76 0 -8 18 11 2.32 0.84 0 -7 5 -14 4.10 0.59 0 -7 5 -3 14.31 0.43 0 -7 6 -18 22.36 0.71 0 -7 6 0 8.46 0.42 0 -7 7 -20 8.10 0.74 0 -7 8 -22 7.38 0.82 0 -7 8 4 26.36 0.45 0 -7 10 7 26.87 0.54 0 -7 11 8 10.22 0.53 0 -7 12 9 3.55 0.58 0 -7 15 11 23.66 0.69 0 -7 17 12 5.07 0.72 0 -7 19 13 -0.09 0.74 0 -6 3 -9 9.63 0.44 0 -6 3 -8 3.92 0.44 0 -6 4 -15 3.97 0.44 0 -6 4 -2 260.27 0.69 0 -6 5 1 68.26 0.46 0 -6 6 -21 -0.13 0.66 0 -6 7 5 19.30 0.43 0 -6 14 12 11.15 0.56 0 -6 16 13 3.61 0.60 0 -6 18 14 1.91 0.61 0 -5 2 -10 167.85 0.60 0 -5 2 -9 143.69 0.58 0 -5 2 -8 28.71 0.43 0 -5 2 -7 7.86 0.40 0 -5 3 -16 7.01 0.45 0 -5 3 -1 18.91 0.41 0 -5 4 -19 5.96 0.55 0 -5 5 -21 0.29 0.52 0 -5 5 4 22.52 0.39 0 -5 6 -23 6.94 0.66 0 -5 7 7 48.69 0.41 0 -5 12 12 45.94 0.48 0 -4 4 -21 15.46 0.52 0 -4 4 4 129.80 0.43 0 -4 5 -23 4.15 0.56 0 -4 15 15 0.69 0.42 0 -3 2 -18 10.46 0.38 0 -3 6 -26 11.22 0.61 0 -3 18 17 0.48 0.37 0 -2 0 -12 4.40 0.23 0 -2 1 -17 11.97 0.31 0 -2 2 -20 26.37 0.40 0 -2 2 3 227.31 0.33 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0.56 0 -7 16 12 28.03 0.73 0 -6 3 -12 5.25 0.50 0 -6 3 -11 6.91 0.46 0 -6 3 -10 6.75 0.38 0 -6 3 -7 67.57 0.47 0 -6 3 -6 27.20 0.40 0 -6 3 -5 5.84 0.44 0 -6 4 -16 42.60 0.58 0 -6 4 -1 86.36 0.49 0 -6 5 -19 1.62 0.59 0 -6 5 2 11.99 0.43 0 -6 6 4 33.72 0.45 0 -6 7 -23 2.18 0.69 0 -6 8 7 7.88 0.41 0 -6 9 8 27.75 0.45 0 -6 10 9 14.36 0.43 0 -6 11 10 7.35 0.43 0 -5 2 -12 29.67 0.45 0 -5 2 -11 55.45 0.47 0 -5 2 -6 83.66 0.45 0 -5 2 -5 96.91 0.51 0 -5 4 2 15.84 0.33 0 -5 6 6 111.65 0.47 0 -5 7 -25 0.11 0.71 0 -5 15 14 7.42 0.45 0 -5 17 15 10.00 0.54 0 -4 1 -11 72.51 0.46 0 -4 1 -10 9.64 0.35 0 -4 1 -9 71.27 0.43 0 -4 1 -8 6.91 0.35 0 -4 1 -7 41.00 0.39 0 -4 1 -6 16.85 0.35 0 -4 2 -16 8.29 0.37 0 -4 2 -1 16.53 0.29 0 -4 3 -19 1.45 0.40 0 -4 3 2 43.85 0.31 0 -4 5 6 2.23 0.27 0 -4 6 -25 2.44 0.62 0 -4 8 10 86.19 0.39 0 -4 9 11 5.76 0.32 0 -4 13 14 38.71 0.42 0 -3 1 -15 18.14 0.35 0 -3 1 -2 12.31 0.25 0 -3 3 -21 4.08 0.41 0 -3 3 4 28.27 0.24 0 -3 4 -23 8.64 0.46 0 -3 5 -25 0.23 0.53 0 -3 7 10 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13.96 0.66 0 -9 11 7 0.86 0.65 0 -9 12 8 2.23 0.68 0 -9 13 9 12.30 0.72 0 -9 16 11 1.96 0.82 0 -8 4 -15 36.27 0.71 0 -8 4 -4 1.91 0.46 0 -8 4 -3 22.37 0.59 0 -8 5 -18 10.25 0.73 0 -8 5 0 12.18 0.55 0 -8 6 -21 2.97 0.76 0 -8 6 2 71.04 0.59 0 -8 7 4 1.60 0.55 0 -8 9 7 1.27 0.53 0 -8 10 8 0.73 0.54 0 -8 11 9 5.17 0.57 0 -8 15 12 8.70 0.73 0 -8 17 13 3.06 0.81 0 -7 3 -15 15.51 0.59 0 -7 3 -3 11.59 0.41 0 -7 4 -19 7.26 0.69 0 -7 5 -21 0.05 0.68 0 -7 5 3 22.28 0.49 0 -7 6 -23 1.06 0.73 0 -7 7 6 19.16 0.50 0 -7 13 12 7.82 0.58 0 -6 2 -15 0.89 0.48 0 -6 2 -3 76.28 0.53 0 -6 4 -21 4.00 0.64 0 -6 4 3 17.26 0.42 0 -6 5 -23 1.32 0.69 0 -6 6 -25 1.75 0.77 0 -6 8 9 11.56 0.43 0 -6 9 10 20.23 0.47 0 -5 1 -14 14.93 0.47 0 -5 1 -13 140.43 0.59 0 -5 1 -4 7.27 0.40 0 -5 2 -18 30.71 0.55 0 -5 2 0 7.19 0.39 0 -5 7 9 10.98 0.37 0 -5 8 10 32.91 0.38 0 -5 9 11 19.07 0.39 0 -5 10 12 3.61 0.39 0 -5 13 14 13.74 0.43 0 -5 17 16 0.32 0.51 0 -4 0 -10 377.39 0.69 0 -4 0 -9 31.86 0.37 0 -4 0 -8 38.36 0.38 0 -4 0 -7 23.15 0.36 0 -4 1 -1 3.00 0.33 0 -4 2 2 361.01 0.60 0 -4 3 -22 7.17 0.50 0 -4 3 4 30.77 0.32 0 -4 4 -24 13.39 0.54 0 -4 4 6 17.66 0.33 0 -4 7 10 17.33 0.31 0 -4 8 11 15.13 0.30 0 -3 0 -14 1.54 0.30 0 -3 2 -21 6.74 0.41 0 -3 4 -25 4.14 0.50 0 -3 4 7 135.47 0.35 0 -3 14 16 2.18 0.26 0 -2 0 -16 166.14 0.43 0 -2 2 -22 5.43 0.35 0 -2 3 -24 0.35 0.38 0 -2 3 6 2.63 0.16 0 -1 -1 -6 37.58 0.17 0 0 -1 -13 108.88 0.16 0 0 4 8 96.11 0.15 0 1 10 14 7.97 0.24 0 2 -1 -7 16.49 0.17 0 2 0 -16 121.63 0.24 0 2 4 8 142.79 0.35 0 2 16 17 0.77 0.42 0 3 0 -1 20.32 0.24 0 3 1 2 66.84 0.34 0 3 3 6 5.46 0.27 0 3 4 -25 2.27 0.30 0 3 6 10 29.94 0.34 0 3 8 12 2.87 0.31 0 3 12 15 17.00 0.38 0 3 14 16 2.80 0.43 0 4 0 -14 29.02 0.29 0 4 0 -3 18.52 0.31 0 4 1 1 26.89 0.37 0 4 4 7 5.83 0.35 0 4 5 -26 1.51 0.40 0 4 11 14 6.07 0.41 0 4 15 16 0.88 0.55 0 5 0 -11 18.39 0.33 0 5 0 -7 20.66 0.35 0 5 0 -6 122.60 0.48 0 5 1 -16 1.21 0.36 0 5 4 6 5.58 0.40 0 5 6 9 99.57 0.53 0 5 7 10 7.10 0.41 0 5 8 11 9.27 0.42 0 5 12 14 3.24 0.53 0 5 14 15 15.07 0.58 0 5 16 16 3.49 0.62 0 6 1 -14 6.66 0.41 0 6 1 -3 40.05 0.47 0 6 2 1 1.63 0.36 0 6 3 3 48.14 0.51 0 6 4 5 18.96 0.47 0 6 6 8 39.44 0.52 0 6 7 9 8.67 0.49 0 6 8 10 91.83 0.65 0 6 9 11 7.60 0.51 0 6 10 12 32.77 0.56 0 6 13 14 5.83 0.54 0 6 15 15 9.24 0.63 0 7 2 -15 28.12 0.57 0 7 2 -2 115.62 0.63 0 7 3 1 26.54 0.52 0 7 4 -21 4.87 0.56 0 7 5 -23 2.58 0.59 0 7 5 5 27.51 0.56 0 7 7 8 15.57 0.58 0 7 8 9 21.86 0.58 0 7 9 10 6.80 0.56 0 7 10 11 3.60 0.57 0 7 13 13 2.57 0.62 0 7 15 14 2.85 0.76 0 7 17 15 2.33 0.74 0 8 2 -10 32.03 0.58 0 8 2 -9 17.45 0.57 0 8 2 -8 1.63 0.54 0 8 2 -7 9.58 0.44 0 8 3 -2 7.77 0.55 0 8 3 -1 11.39 0.49 0 8 4 -19 6.77 0.64 0 8 4 1 18.93 0.60 0 8 5 -21 4.22 0.68 0 8 6 5 15.82 0.60 0 8 9 9 6.62 0.53 0 8 13 12 3.55 0.72 0 8 15 13 6.32 0.83 0 9 3 -10 26.16 0.66 0 9 3 -9 10.14 0.63 0 9 3 -8 18.76 0.64 0 9 3 -7 12.66 0.55 0 9 4 -16 2.62 0.63 0 9 4 -2 17.04 0.67 0 9 5 -19 3.25 0.68 0 9 5 1 3.72 0.65 0 9 6 -21 2.17 0.82 0 9 6 3 9.89 0.70 0 9 7 5 13.95 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0.77 0 -11 7 -10 1.97 0.75 0 -11 7 -9 0.99 0.71 0 -11 7 -8 5.06 0.70 0 -11 7 -7 13.49 0.74 0 -11 7 -6 6.11 0.85 0 -11 7 -5 29.22 0.87 0 -11 8 -17 5.78 1.09 0 -11 8 -2 11.07 0.82 0 -11 9 0 9.62 0.81 0 -11 10 2 -1.43 0.82 0 -11 12 5 3.69 0.85 0 -11 13 6 0.96 0.87 0 -10 6 -16 0.49 0.89 0 -10 6 -15 1.44 0.83 0 -10 6 -4 12.12 0.63 0 -10 6 -3 33.28 0.79 0 -10 7 -19 0.62 0.96 0 -10 7 0 17.55 0.73 0 -10 8 2 4.20 0.73 0 -10 10 5 -0.47 0.71 0 -10 12 7 4.27 0.76 0 -10 13 8 16.16 0.80 0 -10 16 10 4.31 0.89 0 -9 4 -13 26.53 0.74 0 -9 4 -12 3.52 0.71 0 -9 4 -11 10.91 0.69 0 -9 4 -10 7.90 0.58 0 -9 4 -9 7.24 0.56 0 -9 4 -8 4.51 0.56 0 -9 4 -7 4.47 0.65 0 -9 4 -6 136.91 0.87 0 -9 5 -17 6.51 0.80 0 -9 5 -2 10.27 0.55 0 -9 6 -20 13.51 0.85 0 -9 6 1 28.04 0.67 0 -9 7 3 7.91 0.66 0 -9 9 6 1.96 0.62 0 -9 10 7 1.22 0.64 0 -9 11 8 19.70 0.69 0 -9 12 9 0.07 0.66 0 -9 15 11 17.60 0.78 0 -9 17 12 0.94 0.80 0 -8 3 -13 13.17 0.66 0 -8 3 -12 10.81 0.53 0 -8 3 -6 35.58 0.54 0 -8 3 -5 8.81 0.57 0 -8 4 -17 5.86 0.68 0 -8 4 -1 102.68 0.68 0 -8 5 -20 4.81 0.74 0 -8 6 -22 10.25 0.86 0 -8 7 5 18.00 0.57 0 -8 14 12 6.44 0.69 0 -8 16 13 2.56 0.74 0 -7 2 -13 9.06 0.55 0 -7 2 -12 24.68 0.57 0 -7 2 -6 53.45 0.50 0 -7 2 -5 22.85 0.51 0 -7 3 -17 21.04 0.66 0 -7 3 -1 15.20 0.41 0 -7 4 -20 18.13 0.67 0 -7 4 2 36.29 0.51 0 -7 5 4 32.33 0.50 0 -7 7 7 21.42 0.49 0 -7 11 11 2.42 0.54 0 -7 14 13 7.23 0.60 0 -6 1 -12 3.85 0.45 0 -6 1 -11 68.31 0.56 0 -6 1 -10 25.74 0.48 0 -6 1 -9 7.55 0.43 0 -6 1 -8 1.95 0.42 0 -6 1 -7 97.72 0.56 0 -6 1 -6 40.75 0.48 0 -6 2 -17 7.45 0.51 0 -6 2 -1 72.11 0.51 0 -6 3 -20 2.42 0.62 0 -6 4 -22 1.00 0.59 0 -6 4 4 94.01 0.52 0 -6 5 -24 1.95 0.64 0 -6 6 7 118.92 0.55 0 -6 12 13 9.18 0.50 0 -6 16 15 1.30 0.55 0 -5 1 -16 0.99 0.46 0 -5 1 -2 16.26 0.40 0 -5 2 -19 13.15 0.54 0 -5 2 1 35.07 0.41 0 -5 5 7 89.57 0.46 0 -5 11 13 5.16 0.39 0 -5 14 15 12.20 0.47 0 -4 0 -13 79.83 0.44 0 -4 0 -5 30.73 0.32 0 -4 1 -18 27.04 0.43 0 -4 1 0 3.53 0.31 0 -4 3 -23 3.31 0.51 0 -4 10 13 22.56 0.34 0 -4 13 15 13.80 0.35 0 -3 1 -19 12.20 0.36 0 -3 7 11 55.86 0.27 0 -3 8 12 1.85 0.23 0 -3 12 15 15.84 0.25 0 -2 -1 -11 51.99 0.29 0 -2 -1 -10 33.19 0.25 0 -2 -1 -9 14.06 0.22 0 -2 -1 -8 45.23 0.26 0 -2 -1 -7 15.84 0.23 0 -2 0 -17 12.57 0.30 0 -2 0 -1 171.11 0.32 0 -2 1 -20 -0.06 0.31 0 -1 -1 -5 559.93 0.40 0 -1 2 -23 5.96 0.29 0 0 16 17 3.00 0.29 0 2 5 9 37.30 0.27 0 2 8 12 81.50 0.35 0 2 14 16 5.68 0.38 0 3 0 -2 57.70 0.31 0 3 3 -23 6.83 0.30 0 3 11 14 36.54 0.44 0 4 0 -4 5.61 0.28 0 4 1 -17 0.20 0.31 0 4 1 0 2.53 0.34 0 4 2 -20 78.56 0.43 0 4 6 9 13.80 0.39 0 4 9 12 34.48 0.46 0 4 16 16 2.73 0.57 0 5 1 -15 59.36 0.45 0 5 1 -2 28.79 0.42 0 5 3 -21 3.33 0.42 0 5 4 -23 4.54 0.45 0 5 5 7 55.15 0.47 0 5 10 12 4.53 0.50 0 5 13 14 12.98 0.55 0 5 15 15 7.40 0.59 0 5 17 16 0.33 0.62 0 6 1 -6 47.77 0.47 0 6 1 -5 159.29 0.55 0 6 2 -1 55.71 0.50 0 6 3 2 24.25 0.47 0 6 4 4 84.59 0.55 0 6 6 7 117.42 0.62 0 6 11 12 1.56 0.51 0 6 14 14 2.75 0.56 0 7 2 -5 20.32 0.49 0 7 2 -4 43.56 0.46 0 7 3 -17 14.14 0.56 0 7 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322.44 0.57 0 4 0 -9 29.84 0.31 0 4 1 -1 2.07 0.31 0 4 2 2 378.86 0.66 0 4 3 4 28.70 0.37 0 4 4 6 24.95 0.32 0 4 11 13 2.82 0.44 0 4 17 16 0.52 0.57 0 5 1 -14 19.35 0.37 0 5 1 -3 29.39 0.35 0 5 3 3 51.06 0.40 0 5 12 13 2.31 0.53 0 5 14 14 3.01 0.54 0 5 16 15 3.16 0.64 0 6 2 -15 1.58 0.44 0 6 2 -2 19.47 0.37 0 6 3 1 23.10 0.40 0 6 4 -21 4.33 0.54 0 6 4 3 13.15 0.46 0 6 5 -23 0.43 0.56 0 6 5 5 13.95 0.39 0 6 12 12 1.08 0.59 0 6 18 15 -1.06 0.77 0 7 2 -9 1.91 0.38 0 7 3 -16 5.57 0.49 0 7 3 -2 10.78 0.48 0 7 4 -19 6.50 0.55 0 7 4 1 250.64 0.75 0 7 5 -21 1.01 0.63 0 7 5 3 13.92 0.53 0 7 6 -23 -0.47 0.68 0 7 7 6 28.71 0.58 0 7 12 11 4.46 0.63 0 7 18 14 1.96 0.78 0 8 4 -3 15.19 0.57 0 8 4 -2 9.70 0.46 0 8 5 -19 2.06 0.60 0 8 6 -21 1.69 0.73 0 8 7 4 2.52 0.58 0 8 9 7 -0.12 0.51 0 8 10 8 1.35 0.62 0 8 11 9 3.08 0.54 0 8 14 11 6.08 0.73 0 8 16 12 3.90 0.81 0 9 5 -15 3.70 0.67 0 9 5 -14 2.74 0.66 0 9 5 -4 4.04 0.67 0 9 5 -3 20.13 0.58 0 9 6 0 57.40 0.66 0 9 7 2 20.60 0.60 0 9 9 5 10.98 0.60 0 9 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0.46 0 -6 13 10 3.84 0.63 0 -6 14 12 7.92 0.71 0 -6 15 14 3.31 0.80 0 -6 16 17 0.57 0.93 0 -5 -25 1 0.72 0.73 0 -5 2 0 5.65 0.28 0 -5 8 4 13.99 0.50 0 -5 9 5 5.29 0.54 0 -5 10 6 45.56 0.64 0 -5 11 7 22.63 0.55 0 -5 13 10 9.22 0.72 0 -5 15 14 4.80 0.89 0 -5 16 17 1.18 1.02 0 -4 -25 1 0.93 0.79 0 -4 -23 0 -0.13 0.67 0 -4 -17 -2 3.68 0.39 0 -4 2 0 115.01 0.41 0 -4 4 1 15.85 0.38 0 -4 7 3 3.12 0.36 0 -4 11 7 3.60 0.55 0 -4 12 8 2.88 0.48 0 -4 13 10 11.59 0.67 0 -4 15 14 0.78 0.77 0 -4 16 16 2.83 0.76 0 -3 -25 1 4.00 0.87 0 -3 -23 0 1.58 0.73 0 -3 -17 -2 4.21 0.44 0 -3 2 0 86.69 0.35 0 -3 4 1 28.85 0.30 0 -3 10 6 12.05 0.47 0 -3 11 7 12.15 0.51 0 -3 15 14 1.32 0.72 0 -3 16 17 2.48 0.87 0 -2 -20 -1 0.92 0.63 0 -2 -16 -2 47.82 0.53 0 -2 9 5 98.75 0.48 0 -2 13 10 7.10 0.55 0 -2 14 12 17.95 0.64 0 -2 15 14 0.59 0.65 0 -2 16 17 0.87 0.77 0 -1 -26 2 1.25 0.92 0 -1 -24 1 0.07 0.80 0 -1 -22 0 6.53 0.78 0 -1 -19 -1 10.99 0.59 0 -1 -15 -2 17.63 0.52 0 -1 -14 -2 88.12 0.55 0 -1 -6 -2 84.50 0.27 0 -1 3 1 33.89 0.25 0 -1 12 9 3.86 0.45 0 -1 15 15 2.86 0.63 0 -1 16 18 11.20 0.78 0 -1 16 19 0.18 0.84 0 0 -27 3 0.50 1.05 0 0 -25 2 0.83 0.96 0 0 -23 1 0.18 0.81 0 0 -21 0 0.66 0.72 0 0 -17 -1 1.73 0.54 0 0 -3 -1 4.55 0.15 0 0 4 2 115.03 0.28 0 0 8 5 16.00 0.29 0 0 9 6 1.78 0.30 0 0 12 10 5.87 0.45 0 0 15 16 0.44 0.56 0 0 16 20 2.74 0.77 0 1 -26 3 -0.24 1.07 0 1 -24 2 20.26 1.01 0 1 -22 1 6.61 0.83 0 1 -19 0 3.15 0.71 0 1 -15 -1 16.30 0.55 0 1 12 11 14.23 0.44 0 1 15 18 0.89 0.60 0 2 -25 3 0.63 1.02 0 2 -23 2 -0.46 0.88 0 2 -20 1 4.07 0.76 0 2 -17 0 12.17 0.69 0 2 -4 0 171.54 0.42 0 2 14 17 3.89 0.55 0 3 -25 4 0.59 1.12 0 3 -23 3 4.56 1.03 0 3 -21 2 2.02 0.90 0 3 -18 1 2.48 0.77 0 3 -17 1 12.93 0.62 0 3 -12 0 152.16 0.73 0 3 -11 0 20.08 0.51 0 3 -10 0 4.84 0.46 0 3 -9 0 9.61 0.47 0 3 14 21 3.14 0.63 0 4 -25 5 1.39 1.28 0 4 -23 4 1.43 1.10 0 4 -21 3 0.53 0.96 0 4 -18 2 -0.17 0.80 0 4 -13 1 79.83 0.74 0 4 -12 1 4.06 0.57 0 4 -11 1 20.07 0.56 0 4 -10 1 11.82 0.43 0 4 -9 1 57.68 0.58 0 4 -8 1 14.27 0.48 0 4 -3 2 3.35 0.30 0 5 -23 5 -1.33 1.13 0 5 -20 4 31.20 0.87 0 5 -18 3 2.05 0.85 0 5 -17 3 2.47 0.66 0 5 -12 2 49.57 0.70 0 5 -11 2 9.52 0.59 0 5 -10 2 107.93 0.72 0 5 -4 3 22.07 0.39 0 5 -1 4 6.55 0.27 0 6 -24 7 1.52 1.36 0 6 -22 6 5.04 1.16 0 6 -20 5 2.58 1.02 0 6 -19 5 9.04 0.83 0 6 -16 4 15.14 0.73 0 6 -5 4 0.85 0.42 0 6 -2 5 1.83 0.32 0 7 -23 8 0.92 1.25 0 7 -21 7 -1.27 1.13 0 7 -20 7 1.82 0.93 0 7 -18 6 26.69 1.09 0 7 -14 5 7.93 0.81 0 7 -13 5 18.94 0.79 0 7 -12 5 25.95 0.66 0 7 -11 5 7.81 0.54 0 7 -10 5 25.76 0.58 0 7 -9 5 2.90 0.59 0 7 -8 5 12.45 0.58 0 7 -4 6 30.92 0.47 0 8 -21 9 0.02 1.34 0 8 -19 8 2.10 1.11 0 8 -18 8 2.57 0.91 0 8 -15 7 3.81 0.91 0 8 -14 7 3.51 0.72 0 8 -8 7 7.77 0.52 0 8 -7 7 4.56 0.59 0 9 -20 11 3.87 1.15 0 9 -18 10 2.00 1.23 0 9 -15 9 2.33 1.02 0 9 -14 9 2.38 0.96 0 9 -13 9 0.38 0.74 0 9 -12 9 0.21 0.71 0 9 -11 9 1.26 0.68 0 9 -10 9 6.34 0.62 0 9 -9 9 1.87 0.66 0 9 -8 9 1.22 0.66 0 9 -4 10 6.09 0.59 0 10 -17 12 0.30 1.20 0 10 -16 12 1.91 1.22 0 10 -15 12 1.00 0.92 0 10 -7 12 2.77 0.71 0 10 -4 13 4.16 0.65 0 11 -12 15 4.73 1.06 0 11 -11 15 3.02 1.00 0 11 -10 15 6.91 1.01 0 11 -9 15 0.82 0.92 0 11 -8 15 1.92 0.86 0 11 -6 16 8.92 0.80 0 11 -4 17 2.94 0.76 0 11 -3 18 0.76 0.72 0 -14 -6 5 0.47 0.74 0 -14 -3 6 2.61 0.84 0 -14 -1 7 1.25 0.96 0 -14 1 8 0.99 0.99 0 -13 -4 4 21.05 0.73 0 -13 2 7 7.12 0.94 0 -13 3 8 0.39 0.95 0 -12 1 5 0.63 0.72 0 -12 3 6 0.97 0.78 0 -12 4 7 10.35 0.93 0 -12 5 8 -0.49 0.90 0 -12 6 9 4.82 0.98 0 -12 7 10 -0.50 1.10 0 -12 8 11 1.47 1.13 0 -11 0 3 5.66 0.62 0 -11 2 4 10.33 0.68 0 -11 5 6 1.68 0.66 0 -11 6 7 10.15 0.72 0 -11 7 8 2.59 0.76 0 -11 8 9 2.41 0.82 0 -11 10 12 6.58 1.13 0 -10 0 2 0.57 0.51 0 -10 2 3 12.75 0.60 0 -10 5 5 7.65 0.70 0 -10 7 7 20.23 0.81 0 -10 8 8 9.31 0.87 0 -10 9 9 -0.48 0.86 0 -10 11 12 3.85 1.02 0 -10 12 14 0.77 1.17 0 -9 6 5 10.26 0.71 0 -9 9 8 0.56 0.80 0 -9 10 9 1.54 0.72 0 -9 12 12 0.12 0.85 0 -9 13 14 -0.05 0.96 0 -8 1 1 11.00 0.43 0 -8 14 15 2.13 0.95 0 -7 2 1 7.91 0.39 0 -7 8 5 16.15 0.54 0 -7 9 6 36.72 0.63 0 -7 10 7 20.02 0.61 0 -6 1 0 2.59 0.32 0 -6 3 1 28.94 0.44 0 -6 6 3 56.92 0.56 0 -6 11 8 6.20 0.71 0 -6 15 15 7.85 0.84 0 -5 5 2 33.09 0.47 0 -5 12 9 7.26 0.69 0 -5 15 15 4.72 0.90 0 -4 9 5 4.25 0.39 0 -4 10 6 7.70 0.43 0 -4 12 9 5.80 0.59 0 -4 14 12 21.85 0.64 0 -4 15 15 0.33 0.78 0 -4 16 18 14.33 1.02 0 -3 9 5 8.68 0.37 0 -3 12 9 8.72 0.55 0 -3 14 12 3.84 0.55 0 -3 15 15 0.95 0.73 0 -3 16 18 3.83 0.92 0 -2 -27 2 -0.33 0.95 0 -2 -25 1 1.87 0.80 0 -2 -23 0 0.59 0.68 0 -2 5 2 65.94 0.38 0 -2 15 15 1.80 0.70 0 -2 16 18 2.59 0.80 0 -2 16 19 0.91 0.88 0 -1 6 3 42.87 0.33 0 -1 13 11 6.63 0.52 0 -1 14 13 4.88 0.55 0 -1 15 16 1.68 0.66 0 -1 16 20 1.38 0.84 0 0 -26 2 11.26 0.98 0 0 -24 1 2.34 0.82 0 0 -18 -1 3.68 0.60 0 0 -13 -2 14.73 0.42 0 0 -12 -2 20.80 0.42 0 0 -11 -2 4.15 0.40 0 0 -10 -2 366.99 0.70 0 0 -9 -2 30.66 0.35 0 0 13 12 0.27 0.45 0 0 14 14 23.07 0.56 0 0 15 17 1.13 0.62 0 1 -25 2 2.48 1.01 0 1 -23 1 12.07 0.85 0 1 -20 0 3.71 0.74 0 1 -16 -1 32.50 0.64 0 1 -5 -1 456.35 0.60 0 1 7 5 44.43 0.26 0 1 9 7 11.24 0.28 0 1 13 13 21.00 0.46 0 1 15 19 0.60 0.63 0 2 -27 4 -0.57 1.22 0 2 -21 1 1.44 0.83 0 2 -18 0 17.08 0.74 0 2 -12 -1 23.97 0.49 0 2 -11 -1 63.13 0.54 0 2 -10 -1 7.53 0.44 0 3 -27 5 2.80 1.13 0 3 -26 4 8.63 1.20 0 3 -24 3 2.58 1.05 0 3 -22 2 23.55 0.99 0 3 -19 1 7.85 0.82 0 3 -14 0 8.41 0.60 0 3 -13 0 62.78 0.58 0 3 -8 0 162.81 0.58 0 3 -7 0 36.80 0.45 0 3 -3 1 3.84 0.23 0 4 -26 5 3.58 1.23 0 4 -24 4 8.73 1.17 0 4 -22 3 16.77 1.08 0 4 -19 2 3.42 0.86 0 4 -15 1 18.71 0.70 0 4 -14 1 17.65 0.56 0 4 -7 1 55.47 0.52 0 5 -25 6 0.71 1.15 0 5 -24 5 6.06 1.22 0 5 -22 4 0.91 1.04 0 5 -19 3 2.27 0.91 0 5 -15 2 2.42 0.74 0 5 -14 2 1.46 0.65 0 5 -13 2 18.98 0.56 0 5 -9 2 41.28 0.50 0 5 -8 2 23.93 0.44 0 5 -7 2 15.53 0.49 0 5 -3 3 1.38 0.33 0 6 -23 6 0.16 1.26 0 6 -18 4 46.31 1.06 0 6 -17 4 17.04 0.78 0 6 -13 3 23.54 0.74 0 6 -12 3 6.51 0.67 0 6 -11 3 3.58 0.62 0 6 -10 3 3.21 0.59 0 6 -9 3 11.25 0.55 0 6 -4 4 41.83 0.45 0 7 -22 7 0.85 1.22 0 7 -20 6 6.64 1.08 0 7 -19 6 0.86 0.86 0 7 -16 5 2.20 0.89 0 7 -15 5 40.31 0.80 0 7 -7 5 0.26 0.41 0 7 -6 5 12.91 0.49 0 7 -3 6 10.13 0.40 0 8 -22 9 0.71 1.32 0 8 -20 8 4.63 1.20 0 8 -17 7 7.74 0.99 0 8 -16 7 1.98 0.81 0 8 -6 7 11.08 0.56 0 9 -20 10 5.15 1.41 0 9 -19 10 0.41 1.08 0 9 -17 9 2.86 1.13 0 9 -16 9 -0.66 0.89 0 9 -7 9 5.49 0.61 0 9 -6 9 0.40 0.56 0 9 -2 11 17.71 0.48 0 10 -16 11 1.78 1.11 0 10 -15 11 1.64 1.11 0 10 -14 11 1.65 1.02 0 10 -13 11 0.82 0.83 0 10 -12 11 3.34 0.79 0 10 -11 11 -0.35 0.74 0 10 -10 11 1.74 0.80 0 10 -9 11 1.19 0.80 0 10 -8 11 2.07 0.74 0 10 -6 12 7.77 0.69 0 11 -13 14 -0.19 1.13 0 11 -12 14 4.57 1.07 0 11 -11 14 0.72 0.98 0 11 -10 14 4.46 0.94 0 11 -9 14 3.71 0.89 0 11 -7 15 4.19 0.81 0 11 -5 16 1.06 0.72 0 -13 5 10 0.95 0.95 0 -11 3 5 0.73 0.57 0 -11 9 11 1.56 0.89 0 -10 10 11 4.81 0.85 0 -9 7 6 17.05 0.62 0 -9 8 7 3.97 0.63 0 -9 11 11 8.60 0.81 0 -9 12 13 12.05 0.88 0 -9 13 15 4.32 1.00 0 -8 14 16 1.24 0.99 0 -7 11 9 3.14 0.62 0 -6 7 4 24.54 0.46 0 -5 13 11 0.76 0.60 0 -5 14 13 2.44 0.67 0 -4 5 2 31.30 0.38 0 -4 16 19 0.31 0.88 0 1 -17 -1 16.67 0.56 0 2 -24 2 -0.27 0.83 0 2 -13 -1 1.27 0.40 0 2 -9 -1 22.19 0.37 0 3 -15 0 26.72 0.55 0 4 -20 2 68.26 0.95 0 4 -16 1 2.71 0.60 0 4 -6 1 22.04 0.37 0 5 -16 2 6.39 0.63 0 6 -19 4 16.08 0.85 0 6 -14 3 14.64 0.65 0 6 -8 3 6.75 0.43 0 7 -17 5 19.83 0.80 0 8 -21 8 -0.05 1.07 0 8 -18 7 3.91 0.86 0 8 -13 6 9.62 0.72 0 8 -12 6 6.35 0.65 0 8 -11 6 1.14 0.60 0 8 -10 6 3.19 0.58 0 9 -18 9 0.70 0.98 0 9 -13 8 12.35 0.77 0 9 -12 8 1.28 0.70 0 9 -11 8 25.61 0.70 0 ; _shelx_hkl_checksum 73221 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_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_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cr1A Cr 0.61521(5) 0.24910(3) 0.74074(3) 0.02647(14) Uani 1 1 d . . . . . Si1A Si 0.52193(10) 0.13384(6) 0.80688(5) 0.0317(3) Uani 1 1 d . . . . . Si2A Si 0.43884(11) 0.25600(6) 0.86339(5) 0.0343(3) Uani 1 1 d . . . . . Si3A Si 0.38751(10) 0.24177(6) 0.65087(5) 0.0311(2) Uani 1 1 d . . . . . Si4A Si 0.50852(11) 0.36463(6) 0.68204(6) 0.0319(3) Uani 1 1 d . . . . . N1A N 0.7434(3) 0.25585(16) 0.67459(15) 0.0267(7) Uani 1 1 d . . . . . N2A N 0.7651(3) 0.24274(17) 0.79083(17) 0.0302(8) Uani 1 1 d . . . . . N3A N 0.5129(3) 0.21194(17) 0.80781(14) 0.0274(7) Uani 1 1 d . . . . . N4A N 0.4936(3) 0.28668(16) 0.68580(15) 0.0266(7) Uani 1 1 d . . . . . C1A C 0.7272(4) 0.2564(2) 0.61386(19) 0.0319(9) Uani 1 1 d . . . . . H1A H 0.6504 0.2537 0.5990 0.038 Uiso 1 1 calc R . . . . C2A C 0.8139(4) 0.2605(2) 0.57184(19) 0.0334(9) Uani 1 1 d . . . . . H2A H 0.7970 0.2603 0.5293 0.040 Uiso 1 1 calc R . . . . C3A C 0.9283(4) 0.2651(2) 0.5927(2) 0.0371(10) Uani 1 1 d . . . . . H3A H 0.9900 0.2691 0.5648 0.044 Uiso 1 1 calc R . . . . C4A C 0.9481(4) 0.2637(2) 0.6539(2) 0.0325(9) Uani 1 1 d . . . . . H4A H 1.0248 0.2671 0.6688 0.039 Uiso 1 1 calc R . . . . C5A C 0.8565(3) 0.25720(19) 0.69594(18) 0.0274(8) Uani 1 1 d . . . . . C6A C 0.8686(3) 0.2514(2) 0.75961(19) 0.0266(8) Uani 1 1 d . . . . . C7A C 0.9749(4) 0.2523(2) 0.7907(2) 0.0338(9) Uani 1 1 d . . . . . H7A H 1.0441 0.2590 0.7691 0.041 Uiso 1 1 calc R . . . . C8A C 0.9788(4) 0.2436(2) 0.8513(2) 0.0386(10) Uani 1 1 d . . . . . H8A H 1.0504 0.2435 0.8721 0.046 Uiso 1 1 calc R . . . . C9A C 0.8739(4) 0.2345(2) 0.8832(2) 0.0398(10) Uani 1 1 d . . . . . H9A H 0.8739 0.2282 0.9256 0.048 Uiso 1 1 calc R . . . . C10A C 0.7727(4) 0.2351(2) 0.8506(2) 0.0353(10) Uani 1 1 d . . . . . H10A H 0.7030 0.2297 0.8723 0.042 Uiso 1 1 calc R . . . . C11A C 0.5277(6) 0.2809(4) 0.9343(3) 0.072(2) Uani 1 1 d . . . . . H11A H 0.5734 0.2455 0.9452 0.108 Uiso 1 1 calc GR . . . . H11B H 0.4765 0.2947 0.9685 0.108 Uiso 1 1 calc GR . . . . H11C H 0.5792 0.3152 0.9258 0.108 Uiso 1 1 calc GR . . . . C12A C 0.3823(6) 0.3300(3) 0.8407(2) 0.0575(15) Uani 1 1 d . . . . . H12A H 0.4418 0.3509 0.8182 0.086 Uiso 1 1 calc GR . . . . H12B H 0.3603 0.3569 0.8776 0.086 Uiso 1 1 calc GR . . . . H12C H 0.3149 0.3216 0.8143 0.086 Uiso 1 1 calc GR . . . . C13A C 0.3108(5) 0.2140(3) 0.8937(3) 0.0609(16) Uani 1 1 d . . . . . H13A H 0.2616 0.1980 0.8593 0.091 Uiso 1 1 calc GR . . . . H13B H 0.2669 0.2431 0.9219 0.091 Uiso 1 1 calc GR . . . . H13C H 0.3375 0.1793 0.9156 0.091 Uiso 1 1 calc GR . . . . C14A C 0.5660(5) 0.1063(3) 0.8834(2) 0.0515(13) Uani 1 1 d . . . . . H14A H 0.6393 0.1258 0.8965 0.077 Uiso 1 1 calc GR . . . . H14B H 0.5745 0.0608 0.8787 0.077 Uiso 1 1 calc GR . . . . H14C H 0.5068 0.1179 0.9143 0.077 Uiso 1 1 calc GR . . . . C15A C 0.6349(4) 0.1014(2) 0.7504(2) 0.0441(12) Uani 1 1 d . . . . . H15A H 0.6294 0.1220 0.7125 0.066 Uiso 1 1 calc GR . . . . H15B H 0.6225 0.0564 0.7409 0.066 Uiso 1 1 calc GR . . . . H15C H 0.7115 0.1088 0.7684 0.066 Uiso 1 1 calc GR . . . . C16A C 0.3860(5) 0.0905(3) 0.7863(3) 0.0521(13) Uani 1 1 d . . . . . H16A H 0.3264 0.1033 0.8166 0.078 Uiso 1 1 calc GR . . . . H16B H 0.3993 0.0456 0.7861 0.078 Uiso 1 1 calc GR . . . . H16C H 0.3608 0.0997 0.7454 0.078 Uiso 1 1 calc GR . . . . C17A C 0.2632(4) 0.2280(3) 0.7038(2) 0.0453(12) Uani 1 1 d . . . . . H17A H 0.2924 0.2119 0.7412 0.068 Uiso 1 1 calc GR . . . . H17B H 0.2098 0.1975 0.6830 0.068 Uiso 1 1 calc GR . . . . H17C H 0.2230 0.2673 0.7148 0.068 Uiso 1 1 calc GR . . . . C18A C 0.4392(4) 0.1626(2) 0.6194(2) 0.0453(12) Uani 1 1 d . . . . . H18A H 0.5070 0.1672 0.5935 0.068 Uiso 1 1 calc GR . . . . H18B H 0.3781 0.1409 0.5949 0.068 Uiso 1 1 calc GR . . . . H18C H 0.4596 0.1385 0.6535 0.068 Uiso 1 1 calc GR . . . . C19A C 0.3203(5) 0.2742(3) 0.5830(3) 0.0573(15) Uani 1 1 d . . . . . H19A H 0.2772 0.3119 0.5969 0.086 Uiso 1 1 calc GR . . . . H19B H 0.2680 0.2431 0.5623 0.086 Uiso 1 1 calc GR . . . . H19C H 0.3807 0.2845 0.5542 0.086 Uiso 1 1 calc GR . . . . C20A C 0.3726(4) 0.4092(2) 0.6988(3) 0.0473(12) Uani 1 1 d . . . . . H20A H 0.3089 0.3880 0.6759 0.071 Uiso 1 1 calc GR . . . . H20B H 0.3816 0.4514 0.6863 0.071 Uiso 1 1 calc GR . . . . H20C H 0.3561 0.4116 0.7429 0.071 Uiso 1 1 calc GR . . . . C21A C 0.5550(5) 0.3892(3) 0.6047(3) 0.0499(13) Uani 1 1 d . . . . . H21A H 0.6281 0.3692 0.5926 0.075 Uiso 1 1 calc GR . . . . H21B H 0.5647 0.4345 0.6078 0.075 Uiso 1 1 calc GR . . . . H21C H 0.4962 0.3764 0.5739 0.075 Uiso 1 1 calc GR . . . . C22A C 0.6212(5) 0.3984(2) 0.7366(3) 0.0475(12) Uani 1 1 d . . . . . H22A H 0.5988 0.3918 0.7788 0.071 Uiso 1 1 calc GR . . . . H22B H 0.6291 0.4431 0.7329 0.071 Uiso 1 1 calc GR . . . . H22C H 0.6948 0.3778 0.7267 0.071 Uiso 1 1 calc GR . . . . Cr1B Cr 1.39972(5) 0.24621(3) 0.25225(3) 0.02554(13) Uani 1 1 d . . . . . Si1B Si 1.51362(11) 0.19781(6) 0.37082(5) 0.0303(2) Uani 1 1 d . . . . . Si2B Si 1.61739(11) 0.14920(6) 0.25045(5) 0.0313(2) Uani 1 1 d . . . . . Si3B Si 1.57535(11) 0.36969(6) 0.25747(5) 0.0303(2) Uani 1 1 d . . . . . Si4B Si 1.49594(10) 0.30820(6) 0.13606(5) 0.0286(2) Uani 1 1 d . . . . . N1B N 1.2475(3) 0.29356(17) 0.24001(16) 0.0301(7) Uani 1 1 d . . . . . N2B N 1.2727(3) 0.17912(16) 0.26204(15) 0.0267(7) Uani 1 1 d . . . . . N3B N 1.5223(3) 0.19361(16) 0.29318(15) 0.0260(7) Uani 1 1 d . . . . . N4B N 1.5008(3) 0.31351(16) 0.21412(15) 0.0267(7) Uani 1 1 d . . . . . C1B C 1.2395(4) 0.3542(2) 0.2279(2) 0.0357(10) Uani 1 1 d . . . . . H1B H 1.3088 0.3770 0.2236 0.043 Uiso 1 1 calc R . . . . C2B C 1.1383(4) 0.3840(2) 0.2215(2) 0.0411(11) Uani 1 1 d . . . . . H2B H 1.1375 0.4262 0.2126 0.049 Uiso 1 1 calc R . . . . C3B C 1.0336(4) 0.3510(2) 0.2283(2) 0.0410(11) Uani 1 1 d . . . . . H3B H 0.9617 0.3711 0.2251 0.049 Uiso 1 1 calc R . . . . C4B C 1.0382(4) 0.2900(2) 0.2396(2) 0.0343(10) Uani 1 1 d . . . . . H4B H 0.9692 0.2668 0.2430 0.041 Uiso 1 1 calc R . . . . C5B C 1.1467(3) 0.26118(19) 0.24621(18) 0.0264(8) Uani 1 1 d . . . . . C6B C 1.1594(3) 0.1975(2) 0.25653(18) 0.0271(8) Uani 1 1 d . . . . . C7B C 1.0670(4) 0.1545(2) 0.26204(19) 0.0332(9) Uani 1 1 d . . . . . H7B H 0.9898 0.1682 0.2593 0.040 Uiso 1 1 calc R . . . . C8B C 1.0882(4) 0.0943(2) 0.2712(2) 0.0364(10) Uani 1 1 d . . . . . H8B H 1.0267 0.0658 0.2754 0.044 Uiso 1 1 calc R . . . . C9B C 1.2039(4) 0.0748(2) 0.2745(2) 0.0358(10) Uani 1 1 d . . . . . H9B H 1.2216 0.0327 0.2799 0.043 Uiso 1 1 calc R . . . . C10B C 1.2905(4) 0.1183(2) 0.2698(2) 0.0314(9) Uani 1 1 d . . . . . H10B H 1.3677 0.1046 0.2721 0.038 Uiso 1 1 calc R . . . . C11B C 1.4231(5) 0.2657(3) 0.4001(2) 0.0504(13) Uani 1 1 d . . . . . H11D H 1.4628 0.3046 0.3928 0.076 Uiso 1 1 calc GR . . . . H11E H 1.4098 0.2648 0.4443 0.076 Uiso 1 1 calc GR . . . . H11F H 1.3491 0.2635 0.3785 0.076 Uiso 1 1 calc GR . . . . C12B C 1.4465(5) 0.1282(3) 0.4040(2) 0.0453(12) Uani 1 1 d . . . . . H12D H 1.3695 0.1205 0.3867 0.068 Uiso 1 1 calc GR . . . . H12E H 1.4409 0.1366 0.4488 0.068 Uiso 1 1 calc GR . . . . H12F H 1.4945 0.0914 0.3937 0.068 Uiso 1 1 calc GR . . . . C13B C 1.6545(5) 0.2083(3) 0.4126(2) 0.0465(12) Uani 1 1 d . . . . . H13D H 1.7028 0.1717 0.4020 0.070 Uiso 1 1 calc GR . . . . H13E H 1.6404 0.2130 0.4571 0.070 Uiso 1 1 calc GR . . . . H13F H 1.6937 0.2456 0.4006 0.070 Uiso 1 1 calc GR . . . . C14B C 1.6710(7) 0.0805(3) 0.2881(3) 0.071(2) Uani 1 1 d . . . . . H14D H 1.7117 0.0950 0.3260 0.107 Uiso 1 1 calc GR . . . . H14E H 1.7237 0.0563 0.2601 0.107 Uiso 1 1 calc GR . . . . H14F H 1.6058 0.0541 0.2977 0.107 Uiso 1 1 calc GR . . . . C15B C 1.7535(4) 0.1925(3) 0.2331(2) 0.0493(13) Uani 1 1 d . . . . . H15D H 1.7359 0.2242 0.2053 0.074 Uiso 1 1 calc GR . . . . H15E H 1.8095 0.1631 0.2135 0.074 Uiso 1 1 calc GR . . . . H15F H 1.7857 0.2128 0.2714 0.074 Uiso 1 1 calc GR . . . . C16B C 1.5581(4) 0.1161(2) 0.1742(2) 0.0427(11) Uani 1 1 d . . . . . H16D H 1.4833 0.0965 0.1804 0.064 Uiso 1 1 calc GR . . . . H16E H 1.6113 0.0849 0.1550 0.064 Uiso 1 1 calc GR . . . . H16F H 1.5489 0.1497 0.1475 0.064 Uiso 1 1 calc GR . . . . C17B C 1.6960(5) 0.3402(3) 0.3024(3) 0.0490(13) Uani 1 1 d . . . . . H17D H 1.6665 0.3089 0.3283 0.074 Uiso 1 1 calc GR . . . . H17E H 1.7305 0.3749 0.3286 0.074 Uiso 1 1 calc GR . . . . H17F H 1.7542 0.3212 0.2742 0.074 Uiso 1 1 calc GR . . . . C18B C 1.6496(6) 0.4294(3) 0.2136(2) 0.0541(15) Uani 1 1 d . . . . . H18D H 1.6904 0.4084 0.1783 0.081 Uiso 1 1 calc GR . . . . H18E H 1.7048 0.4533 0.2406 0.081 Uiso 1 1 calc GR . . . . H18F H 1.5924 0.4578 0.1991 0.081 Uiso 1 1 calc GR . . . . C19B C 1.4816(5) 0.4161(3) 0.3150(2) 0.0509(13) Uani 1 1 d . . . . . H19D H 1.4326 0.4438 0.2937 0.076 Uiso 1 1 calc GR . . . . H19E H 1.5300 0.4409 0.3449 0.076 Uiso 1 1 calc GR . . . . H19F H 1.4333 0.3876 0.3364 0.076 Uiso 1 1 calc GR . . . . C20B C 1.6384(4) 0.2866(3) 0.0987(2) 0.0435(12) Uani 1 1 d . . . . . H20D H 1.6970 0.3173 0.1136 0.065 Uiso 1 1 calc GR . . . . H20E H 1.6313 0.2861 0.0540 0.065 Uiso 1 1 calc GR . . . . H20F H 1.6611 0.2452 0.1091 0.065 Uiso 1 1 calc GR . . . . C21B C 1.3877(5) 0.2471(2) 0.1057(2) 0.0432(11) Uani 1 1 d . . . . . H21D H 1.3996 0.2089 0.1256 0.065 Uiso 1 1 calc GR . . . . H21E H 1.3976 0.2382 0.0611 0.065 Uiso 1 1 calc GR . . . . H21F H 1.3097 0.2625 0.1145 0.065 Uiso 1 1 calc GR . . . . C22B C 1.4486(5) 0.3806(2) 0.1021(2) 0.0396(11) Uani 1 1 d . . . . . H22D H 1.3780 0.3962 0.1225 0.059 Uiso 1 1 calc GR . . . . H22E H 1.4340 0.3708 0.0581 0.059 Uiso 1 1 calc GR . . . . H22F H 1.5091 0.4124 0.1080 0.059 Uiso 1 1 calc GR . . . . K003 K 0.0000 0.0000 1.0000 0.0302(3) Uani 1 2 d S T P . . O00O O -0.1852(3) 0.06821(15) 1.05448(14) 0.0372(7) Uani 1 1 d . . . . . O00S O 0.0507(3) 0.11550(15) 1.06568(14) 0.0372(7) Uani 1 1 d . . . . . O00U O -0.2278(3) -0.03208(16) 0.96627(14) 0.0381(7) Uani 1 1 d . . . . . O01V O -0.0145(4) 0.0398(3) 0.8887(2) 0.095(2) Uani 1 1 d . . . . . C01G C -0.2867(4) 0.0634(3) 1.0179(2) 0.0421(11) Uani 1 1 d . . . . . H01A H -0.2736 0.0828 0.9792 0.051 Uiso 1 1 calc R . . . . H01B H -0.3507 0.0855 1.0404 0.051 Uiso 1 1 calc R . . . . C01K C -0.0541(4) 0.0766(2) 0.7943(2) 0.0389(10) Uani 1 1 d . . . . . H01C H -0.0802 0.1194 0.7891 0.047 Uiso 1 1 calc R . . . . H01D H -0.0766 0.0486 0.7575 0.047 Uiso 1 1 calc R . . . . C01Q C -0.3163(4) -0.0034(3) 1.0041(2) 0.0404(11) Uani 1 1 d . . . . . H01E H -0.3226 -0.0237 1.0427 0.048 Uiso 1 1 calc R . . . . H01F H -0.3910 -0.0079 0.9825 0.048 Uiso 1 1 calc R . . . . C02G C 0.1589(4) 0.1178(2) 1.0978(2) 0.0400(11) Uani 1 1 d . . . . . H02A H 0.1554 0.0911 1.1321 0.048 Uiso 1 1 calc R . . . . H02B H 0.1761 0.1611 1.1150 0.048 Uiso 1 1 calc R . . . . C02K C 0.2495(4) 0.0954(2) 1.0536(2) 0.0434(11) Uani 1 1 d . . . . . H02C H 0.2493 0.1204 1.0179 0.052 Uiso 1 1 calc R . . . . H02D H 0.3259 0.0999 1.0734 0.052 Uiso 1 1 calc R . . . . C02N C -0.1041(5) 0.0540(3) 0.8519(3) 0.0532(14) Uani 1 1 d . . . . . H02E H -0.1525 0.0868 0.8736 0.064 Uiso 1 1 calc R . . . . H02F H -0.1527 0.0166 0.8413 0.064 Uiso 1 1 calc R . . . . C02W C -0.1506(5) 0.1316(2) 1.0700(2) 0.0425(12) Uani 1 1 d . . . . . H02G H -0.2115 0.1542 1.0947 0.051 Uiso 1 1 calc R . . . . H02H H -0.1389 0.1525 1.0321 0.051 Uiso 1 1 calc R . . . . C024 C 0.0748(5) 0.0752(3) 0.8045(3) 0.0539(14) Uani 1 1 d . . . . . H02I H 0.1097 0.0388 0.7804 0.065 Uiso 1 1 calc R . . . . H02J H 0.1119 0.1137 0.7927 0.065 Uiso 1 1 calc R . . . . C028 C -0.0405(4) 0.1332(2) 1.1063(2) 0.0383(10) Uani 1 1 d . . . . . H02K H -0.0265 0.1757 1.1265 0.046 Uiso 1 1 calc R . . . . H02L H -0.0460 0.1041 1.1386 0.046 Uiso 1 1 calc R . . . . C033 C 0.0863(5) 0.0704(4) 0.8713(3) 0.080(2) Uani 1 1 d . . . . . H03A H 0.1553 0.0460 0.8799 0.096 Uiso 1 1 calc R . . . . H03B H 0.0929 0.1123 0.8940 0.096 Uiso 1 1 calc R . . . . K004 K 1.0000 0.0000 0.5000 0.0297(3) Uani 1 2 d S T P . . O00F O 0.9574(3) 0.05976(15) 0.61806(14) 0.0341(7) Uani 1 1 d . . . . . O00G O 1.1902(3) 0.03970(16) 0.57390(13) 0.0347(7) Uani 1 1 d . . . . . O00H O 0.7769(3) 0.04374(15) 0.52953(13) 0.0333(7) Uani 1 1 d . . . . . O00X O 1.0329(3) 0.11818(18) 0.47915(18) 0.0514(9) Uani 1 1 d . . . . . C01A C 1.1575(4) 0.0549(2) 0.63603(19) 0.0361(10) Uani 1 1 d . . . . . H01G H 1.2218 0.0764 0.6591 0.043 Uiso 1 1 calc R . . . . H01H H 1.1390 0.0163 0.6553 0.043 Uiso 1 1 calc R . . . . C01B C 0.7563(4) 0.0589(2) 0.5933(2) 0.0367(10) Uani 1 1 d . . . . . H01I H 0.7492 0.0204 0.6143 0.044 Uiso 1 1 calc R . . . . H01J H 0.6840 0.0827 0.5995 0.044 Uiso 1 1 calc R . . . . C01D C 0.8571(4) 0.0977(2) 0.6190(2) 0.0370(10) Uani 1 1 d . . . . . H01K H 0.8705 0.1330 0.5940 0.044 Uiso 1 1 calc R . . . . H01L H 0.8401 0.1149 0.6617 0.044 Uiso 1 1 calc R . . . . C01H C 1.0551(4) 0.0962(2) 0.6382(2) 0.0345(10) Uani 1 1 d . . . . . H01M H 1.0427 0.1154 0.6807 0.041 Uiso 1 1 calc R . . . . H01N H 1.0674 0.1299 0.6112 0.041 Uiso 1 1 calc R . . . . C01R C 0.9857(4) 0.1988(2) 0.4198(2) 0.0388(10) Uani 1 1 d . . . . . H01O H 0.9497 0.2327 0.4470 0.047 Uiso 1 1 calc R . . . . H01P H 0.9655 0.2039 0.3766 0.047 Uiso 1 1 calc R . . . . C02L C 1.1161(5) 0.1987(3) 0.4285(2) 0.0454(12) Uani 1 1 d . . . . . H02M H 1.1563 0.1989 0.3886 0.054 Uiso 1 1 calc R . . . . H02N H 1.1415 0.2353 0.4562 0.054 Uiso 1 1 calc R . . . . C015 C 0.6834(4) 0.0108(2) 0.4998(2) 0.0350(10) Uani 1 1 d . . . . . H01Q H 0.6122 0.0356 0.5056 0.042 Uiso 1 1 calc R . . . . H01R H 0.6712 -0.0294 0.5174 0.042 Uiso 1 1 calc R . . . . C018 C 1.2882(4) 0.0005(2) 0.5672(2) 0.0351(10) Uani 1 1 d . . . . . H01S H 1.2718 -0.0395 0.5841 0.042 Uiso 1 1 calc R . . . . H01T H 1.3542 0.0208 0.5899 0.042 Uiso 1 1 calc R . . . . C027 C 0.9475(5) 0.1353(3) 0.4372(3) 0.0495(13) Uani 1 1 d . . . . . H02O H 0.8708 0.1379 0.4570 0.059 Uiso 1 1 calc R . . . . H02P H 0.9439 0.1046 0.4005 0.059 Uiso 1 1 calc R . . . . C029 C 1.1386(5) 0.1384(3) 0.4572(3) 0.0599(16) Uani 1 1 d . . . . . H02Q H 1.1705 0.1065 0.4261 0.072 Uiso 1 1 calc R . . . . H02R H 1.1944 0.1457 0.4914 0.072 Uiso 1 1 calc R . . . . K005 K 1.0000 0.5000 0.5000 0.0302(3) Uani 1 2 d S T P . . O00Q O 1.0946(3) 0.39311(15) 0.44037(14) 0.0365(7) Uani 1 1 d . . . . . O00R O 1.1504(3) 0.58562(15) 0.56415(14) 0.0360(7) Uani 1 1 d . . . . . O00W O 1.2402(3) 0.49075(15) 0.48154(15) 0.0376(7) Uani 1 1 d . . . . . O013 O 0.9725(4) 0.4332(3) 0.5954(2) 0.0750(15) Uani 1 1 d . . . . . C01O C 1.2842(4) 0.4303(2) 0.4666(3) 0.0430(12) Uani 1 1 d . . . . . H01U H 1.2823 0.4064 0.5030 0.052 Uiso 1 1 calc R . . . . H01V H 1.3648 0.4325 0.4521 0.052 Uiso 1 1 calc R . . . . C01Y C 1.2590(4) 0.5915(2) 0.5342(2) 0.0396(11) Uani 1 1 d . . . . . H01W H 1.3103 0.6200 0.5601 0.048 Uiso 1 1 calc R . . . . H01X H 1.2481 0.6089 0.4943 0.048 Uiso 1 1 calc R . . . . C02A C 1.0183(4) 0.3632(2) 0.3967(2) 0.0381(10) Uani 1 1 d . . . . . H02S H 1.0488 0.3219 0.3811 0.046 Uiso 1 1 calc R . . . . H02T H 1.0100 0.3884 0.3615 0.046 Uiso 1 1 calc R . . . . C02P C 1.0945(4) 0.6442(2) 0.5737(2) 0.0349(10) Uani 1 1 d . . . . . H02U H 1.0838 0.6615 0.5338 0.042 Uiso 1 1 calc R . . . . H02V H 1.1429 0.6738 0.6002 0.042 Uiso 1 1 calc R . . . . C02T C 0.8841(5) 0.4319(3) 0.6401(2) 0.0471(12) Uani 1 1 d . . . . . H02W H 0.8470 0.3903 0.6373 0.057 Uiso 1 1 calc R . . . . H02X H 0.8248 0.4633 0.6336 0.057 Uiso 1 1 calc R . . . . C02V C 1.2077(4) 0.3990(2) 0.4156(2) 0.0434(12) Uani 1 1 d . . . . . H02Y H 1.2056 0.4245 0.3804 0.052 Uiso 1 1 calc R . . . . H H 1.2382 0.3573 0.4010 0.052 Uiso 1 1 calc R . . . . C03B C 0.9377(6) 0.4459(5) 0.7002(4) 0.100(3) Uani 1 1 d . . . . . H03C H 0.9350 0.4089 0.7235 0.120 Uiso 1 1 calc R . . . . H03D H 0.8968 0.4805 0.7241 0.120 Uiso 1 1 calc R . . . . C03D C 1.0620(6) 0.4646(4) 0.6888(4) 0.085(2) Uani 1 1 d . . . . . H03E H 1.0705 0.5101 0.6873 0.102 Uiso 1 1 calc R . . . . H03F H 1.1147 0.4505 0.7201 0.102 Uiso 1 1 calc R . . . . C023 C 1.3112(4) 0.5284(2) 0.5241(2) 0.0388(11) Uani 1 1 d . . . . . H02Z H 1.3900 0.5314 0.5073 0.047 Uiso 1 1 calc R . . . . HA H 1.3159 0.5094 0.5635 0.047 Uiso 1 1 calc R . . . . C030 C 1.0804(5) 0.4293(4) 0.6267(3) 0.0665(19) Uani 1 1 d . . . . . H03G H 1.1429 0.4486 0.6041 0.080 Uiso 1 1 calc R . . . . H03H H 1.1002 0.3853 0.6308 0.080 Uiso 1 1 calc R . . . . K006 K 1.0000 0.5000 1.0000 0.0349(3) Uani 1 2 d S T P . . O00I O 0.7775(3) 0.45583(17) 0.96436(15) 0.0422(8) Uani 1 1 d . . . . . O00K O 0.9624(3) 0.44638(17) 0.87888(15) 0.0433(8) Uani 1 1 d . . . . . O00L O 0.8077(3) 0.53292(16) 1.07253(16) 0.0419(8) Uani 1 1 d . . . . . O017 O 1.0265(4) 0.3830(2) 1.0247(3) 0.0825(16) Uani 1 1 d . . . . . C01E C 0.8356(5) 0.5431(3) 1.1365(2) 0.0474(12) Uani 1 1 d . . . . . H01Y H 0.8531 0.5030 1.1528 0.057 Uiso 1 1 calc R . . . . HB H 0.7699 0.5625 1.1599 0.057 Uiso 1 1 calc R . . . . C01F C 1.0626(5) 0.4150(3) 0.8571(3) 0.0508(13) Uani 1 1 d . . . . . H01Z H 1.0523 0.3994 0.8133 0.061 Uiso 1 1 calc R . . . . HC H 1.0754 0.3786 0.8806 0.061 Uiso 1 1 calc R . . . . C01I C 0.7059(4) 0.4972(3) 1.0616(2) 0.0444(12) Uani 1 1 d . . . . . H01 H 0.6402 0.5188 1.0831 0.053 Uiso 1 1 calc R . . . . HD H 0.7146 0.4560 1.0774 0.053 Uiso 1 1 calc R . . . . C01M C 0.9552(5) 0.2930(3) 1.0636(3) 0.0534(14) Uani 1 1 d . . . . . H0AA H 0.9408 0.2821 1.1059 0.064 Uiso 1 1 calc R . . . . HE H 0.9064 0.2663 1.0346 0.064 Uiso 1 1 calc R . . . . C02C C 0.6839(4) 0.4890(3) 0.9934(3) 0.0466(12) Uani 1 1 d . . . . . H02 H 0.6114 0.4655 0.9847 0.056 Uiso 1 1 calc R . . . . HF H 0.6768 0.5302 0.9774 0.056 Uiso 1 1 calc R . . . . C02F C 0.8628(5) 0.4070(3) 0.8739(3) 0.0535(14) Uani 1 1 d . . . . . H1AA H 0.8749 0.3700 0.8966 0.064 Uiso 1 1 calc R . . . . HG H 0.8479 0.3925 0.8302 0.064 Uiso 1 1 calc R . . . . C02Z C 0.9325(6) 0.3613(3) 1.0586(3) 0.0668(18) Uani 1 1 d . . . . . H2AA H 0.8591 0.3666 1.0369 0.080 Uiso 1 1 calc R . . . . HH H 0.9283 0.3845 1.0999 0.080 Uiso 1 1 calc R . . . . C03A C 1.0776(6) 0.2862(4) 1.0473(6) 0.114(4) Uani 1 1 d . . . . . H03I H 1.1217 0.2740 1.0829 0.136 Uiso 1 1 calc R . . . . H03J H 1.0871 0.2534 1.0127 0.136 Uiso 1 1 calc R . . . . C03C C 1.1186(6) 0.3448(4) 1.0302(4) 0.078(2) Uani 1 1 d . . . . . H03K H 1.1722 0.3640 1.0619 0.094 Uiso 1 1 calc R . . . . H03L H 1.1605 0.3386 0.9906 0.094 Uiso 1 1 calc R . . . . C020 C 0.7633(5) 0.4435(3) 0.9003(2) 0.0498(13) Uani 1 1 d . . . . . H3AA H 0.7580 0.4832 0.8813 0.060 Uiso 1 1 calc R . . . . HI H 0.6912 0.4197 0.8914 0.060 Uiso 1 1 calc R . . . . 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 Cr1A 0.0202(3) 0.0358(3) 0.0231(3) 0.0015(3) -0.0013(2) 0.0025(3) Si1A 0.0256(6) 0.0382(7) 0.0318(6) 0.0061(5) -0.0019(5) 0.0029(5) Si2A 0.0307(6) 0.0468(7) 0.0248(6) -0.0001(5) 0.0029(5) 0.0026(5) Si3A 0.0250(5) 0.0381(6) 0.0293(6) -0.0011(5) -0.0059(5) 0.0019(5) Si4A 0.0251(6) 0.0352(6) 0.0354(6) 0.0033(5) -0.0010(5) 0.0035(5) N1A 0.0194(16) 0.0335(18) 0.0272(17) 0.0029(14) -0.0005(13) 0.0036(14) N2A 0.0217(17) 0.0369(19) 0.0322(18) 0.0039(15) -0.0063(14) -0.0007(14) N3A 0.0234(16) 0.0392(19) 0.0195(15) 0.0028(13) 0.0005(13) 0.0013(15) N4A 0.0175(15) 0.0351(18) 0.0270(16) 0.0013(14) -0.0029(13) 0.0028(14) C1A 0.029(2) 0.039(2) 0.029(2) 0.0046(18) -0.0018(17) -0.0019(18) C2A 0.030(2) 0.044(3) 0.026(2) 0.0032(18) 0.0002(17) 0.0004(19) C3A 0.030(2) 0.044(3) 0.037(2) 0.004(2) 0.0057(18) 0.002(2) C4A 0.022(2) 0.039(2) 0.035(2) -0.0028(18) 0.0033(17) -0.0005(18) C5A 0.0217(19) 0.032(2) 0.0273(19) -0.0026(16) -0.0009(15) 0.0017(16) C6A 0.0210(17) 0.0278(18) 0.031(2) 0.0001(15) -0.0021(16) 0.0052(17) C7A 0.022(2) 0.039(2) 0.040(2) -0.0017(19) -0.0037(17) -0.0005(17) C8A 0.031(2) 0.044(3) 0.041(2) 0.001(2) -0.0103(19) -0.002(2) C9A 0.038(2) 0.047(3) 0.035(2) 0.006(2) -0.012(2) 0.000(2) C10A 0.027(2) 0.048(3) 0.031(2) 0.0049(19) -0.0015(17) -0.0020(19) C11A 0.055(4) 0.118(6) 0.039(3) -0.016(3) 0.003(3) -0.003(4) C12A 0.072(4) 0.056(3) 0.043(3) -0.002(2) 0.015(3) 0.014(3) C13A 0.047(3) 0.073(4) 0.063(4) 0.007(3) 0.019(3) 0.002(3) C14A 0.052(3) 0.057(3) 0.048(3) 0.017(3) -0.007(2) 0.001(3) C15A 0.036(3) 0.046(3) 0.050(3) -0.002(2) 0.001(2) 0.010(2) C16A 0.041(3) 0.046(3) 0.069(4) 0.007(3) -0.011(3) -0.005(2) C17A 0.027(2) 0.054(3) 0.053(3) -0.003(2) -0.001(2) -0.001(2) C18A 0.039(3) 0.045(3) 0.049(3) -0.008(2) 0.000(2) 0.002(2) C19A 0.059(4) 0.063(4) 0.049(3) 0.000(3) -0.023(3) 0.002(3) C20A 0.035(3) 0.041(3) 0.065(3) 0.001(2) 0.005(2) 0.009(2) C21A 0.045(3) 0.051(3) 0.058(3) 0.026(3) 0.001(2) -0.003(2) C22A 0.041(3) 0.044(3) 0.056(3) -0.003(2) -0.012(2) -0.001(2) Cr1B 0.0206(3) 0.0305(3) 0.0256(3) 0.0030(2) -0.0007(3) 0.0016(3) Si1B 0.0277(6) 0.0388(6) 0.0248(5) 0.0052(5) -0.0011(4) 0.0015(5) Si2B 0.0284(6) 0.0364(6) 0.0287(6) -0.0002(5) -0.0031(5) 0.0071(5) Si3B 0.0321(6) 0.0326(6) 0.0256(5) -0.0006(5) 0.0011(5) -0.0035(5) Si4B 0.0274(6) 0.0341(6) 0.0241(5) 0.0022(4) -0.0024(4) 0.0022(5) N1B 0.0253(17) 0.0354(19) 0.0297(17) 0.0031(15) -0.0001(14) 0.0038(15) N2B 0.0216(16) 0.0314(18) 0.0275(17) 0.0043(14) -0.0005(13) 0.0017(14) N3B 0.0239(17) 0.0297(17) 0.0243(16) 0.0015(13) -0.0045(13) 0.0017(14) N4B 0.0248(17) 0.0296(17) 0.0257(16) 0.0023(13) 0.0001(14) 0.0012(14) C1B 0.036(2) 0.034(2) 0.036(2) 0.0004(19) 0.0010(19) 0.0066(19) C2B 0.039(3) 0.042(3) 0.042(3) 0.002(2) -0.002(2) 0.013(2) C3B 0.032(2) 0.051(3) 0.040(2) 0.000(2) -0.0041(19) 0.012(2) C4B 0.026(2) 0.044(3) 0.032(2) -0.0038(19) -0.0012(17) 0.0066(19) C5B 0.0228(18) 0.032(2) 0.0238(18) 0.0001(16) 0.0009(15) 0.0038(16) C6B 0.0202(18) 0.039(2) 0.0223(18) 0.0020(16) -0.0007(14) -0.0016(16) C7B 0.022(2) 0.049(3) 0.028(2) -0.0006(18) -0.0002(16) -0.0035(19) C8B 0.030(2) 0.042(3) 0.036(2) -0.0008(19) 0.0017(18) -0.0055(19) C9B 0.033(2) 0.037(2) 0.038(2) 0.0042(19) -0.0049(19) -0.0038(19) C10B 0.028(2) 0.030(2) 0.036(2) 0.0035(17) -0.0019(17) -0.0024(17) C11B 0.059(3) 0.057(3) 0.036(3) 0.005(2) 0.011(2) 0.015(3) C12B 0.044(3) 0.057(3) 0.037(2) 0.016(2) -0.007(2) -0.014(2) C13B 0.045(3) 0.062(3) 0.033(2) 0.008(2) -0.010(2) -0.010(3) C14B 0.107(6) 0.062(4) 0.045(3) 0.005(3) 0.009(3) 0.051(4) C15B 0.025(2) 0.073(4) 0.046(3) -0.015(3) 0.001(2) 0.002(2) C16B 0.042(3) 0.049(3) 0.035(2) -0.010(2) -0.001(2) -0.002(2) C17B 0.042(3) 0.053(3) 0.050(3) -0.005(2) -0.015(2) -0.006(2) C18B 0.070(4) 0.052(3) 0.038(3) -0.001(2) 0.000(3) -0.032(3) C19B 0.054(3) 0.048(3) 0.048(3) -0.008(2) 0.006(2) 0.002(3) C20B 0.038(3) 0.063(3) 0.030(2) 0.005(2) 0.0027(19) 0.011(2) C21B 0.047(3) 0.045(3) 0.037(2) 0.000(2) -0.012(2) -0.004(2) C22B 0.042(3) 0.043(3) 0.035(2) 0.010(2) -0.003(2) 0.002(2) K003 0.0284(6) 0.0358(7) 0.0255(6) -0.0008(5) -0.0011(5) 0.0026(6) O00O 0.0337(17) 0.0433(18) 0.0339(16) -0.0002(14) -0.0064(13) 0.0084(14) O00S 0.0421(18) 0.0392(18) 0.0293(15) -0.0022(13) -0.0002(13) 0.0006(14) O00U 0.0290(16) 0.049(2) 0.0345(16) -0.0065(14) 0.0026(13) -0.0022(14) O01V 0.046(2) 0.170(5) 0.084(3) 0.087(4) -0.022(2) -0.040(3) C01G 0.035(2) 0.058(3) 0.033(2) 0.000(2) -0.0024(19) 0.012(2) C01K 0.035(2) 0.039(3) 0.043(3) 0.007(2) -0.002(2) 0.001(2) C01Q 0.021(2) 0.063(3) 0.035(2) -0.005(2) 0.0014(18) 0.004(2) C02G 0.040(3) 0.043(3) 0.035(2) -0.005(2) -0.008(2) -0.006(2) C02K 0.039(3) 0.044(3) 0.046(3) -0.003(2) -0.004(2) -0.009(2) C02N 0.039(3) 0.067(4) 0.056(3) 0.019(3) 0.002(2) 0.001(3) C02W 0.051(3) 0.038(3) 0.038(2) -0.006(2) -0.006(2) 0.014(2) C024 0.036(3) 0.076(4) 0.052(3) 0.018(3) -0.004(2) -0.004(3) C028 0.042(3) 0.037(2) 0.034(2) -0.0046(19) -0.0003(19) 0.008(2) C033 0.045(4) 0.130(7) 0.074(4) 0.058(5) -0.014(3) -0.035(4) K004 0.0273(6) 0.0315(6) 0.0299(6) 0.0004(5) -0.0036(5) 0.0028(5) O00F 0.0312(16) 0.0378(17) 0.0321(16) -0.0032(13) -0.0046(12) 0.0028(13) O00G 0.0296(16) 0.0459(19) 0.0285(15) 0.0026(13) -0.0054(12) 0.0060(14) O00H 0.0288(16) 0.0418(18) 0.0287(15) 0.0002(13) -0.0010(12) 0.0000(14) O00X 0.038(2) 0.055(2) 0.066(2) 0.0277(19) -0.0041(17) 0.0006(17) C01A 0.035(2) 0.048(3) 0.025(2) -0.0023(19) -0.0064(17) 0.000(2) C01B 0.027(2) 0.048(3) 0.033(2) -0.004(2) 0.0031(18) 0.007(2) C01D 0.030(2) 0.046(3) 0.032(2) -0.0078(19) -0.0008(18) 0.006(2) C01H 0.033(2) 0.040(2) 0.030(2) -0.0051(18) -0.0027(17) -0.0039(19) C01R 0.043(3) 0.040(2) 0.034(2) 0.0064(19) 0.001(2) 0.006(2) C02L 0.048(3) 0.051(3) 0.037(2) 0.006(2) -0.002(2) -0.008(2) C015 0.022(2) 0.041(3) 0.041(2) -0.001(2) -0.0010(18) 0.0011(18) C018 0.029(2) 0.039(2) 0.038(2) 0.0040(19) -0.0086(18) -0.0011(19) C027 0.038(3) 0.054(3) 0.059(3) 0.016(3) -0.011(2) -0.006(2) C029 0.036(3) 0.080(4) 0.068(4) 0.030(3) 0.004(3) 0.002(3) K005 0.0265(6) 0.0361(7) 0.0271(6) -0.0019(5) 0.0003(5) 0.0034(6) O00Q 0.0333(17) 0.0401(17) 0.0342(16) -0.0056(13) 0.0030(13) -0.0003(14) O00R 0.0341(17) 0.0368(17) 0.0366(16) 0.0009(13) -0.0044(13) 0.0002(14) O00W 0.0303(16) 0.0407(18) 0.0408(18) -0.0005(14) -0.0006(13) 0.0047(14) O013 0.038(2) 0.136(4) 0.058(2) 0.046(3) 0.0079(18) 0.016(2) C01O 0.029(2) 0.036(3) 0.062(3) -0.002(2) 0.005(2) 0.012(2) C01Y 0.035(2) 0.044(3) 0.039(2) 0.002(2) 0.004(2) -0.009(2) C02A 0.047(3) 0.037(2) 0.030(2) 0.0004(18) -0.002(2) 0.007(2) C02P 0.035(2) 0.032(2) 0.037(2) -0.0028(18) -0.0039(19) 0.0025(19) C02T 0.039(3) 0.052(3) 0.052(3) 0.013(2) 0.003(2) 0.005(2) C02V 0.034(2) 0.045(3) 0.049(3) -0.008(2) 0.009(2) 0.007(2) C03B 0.038(3) 0.172(9) 0.075(5) -0.054(5) -0.003(3) -0.004(4) C03D 0.049(4) 0.089(5) 0.114(6) 0.000(5) -0.024(4) -0.011(4) C023 0.027(2) 0.048(3) 0.041(2) 0.003(2) -0.0007(19) -0.002(2) C030 0.035(3) 0.109(6) 0.061(4) 0.034(4) 0.007(3) 0.006(3) K006 0.0326(7) 0.0347(7) 0.0376(7) 0.0041(5) 0.0035(6) 0.0028(6) O00I 0.0356(18) 0.052(2) 0.0401(18) 0.0110(16) -0.0017(14) 0.0007(16) O00K 0.0399(19) 0.047(2) 0.0414(18) -0.0029(15) 0.0042(15) -0.0011(16) O00L 0.0390(18) 0.0435(19) 0.0438(19) 0.0082(15) 0.0108(15) 0.0040(15) O017 0.060(3) 0.061(3) 0.133(4) 0.044(3) 0.032(3) 0.014(2) C01E 0.051(3) 0.047(3) 0.044(3) 0.004(2) 0.014(2) 0.003(2) C01F 0.054(3) 0.051(3) 0.047(3) 0.003(2) 0.012(2) 0.008(3) C01I 0.036(3) 0.047(3) 0.051(3) 0.010(2) 0.008(2) 0.001(2) C01M 0.062(4) 0.052(3) 0.048(3) 0.011(2) -0.010(3) -0.005(3) C02C 0.035(3) 0.054(3) 0.053(3) 0.017(3) 0.004(2) 0.006(2) C02F 0.051(3) 0.062(4) 0.047(3) 0.000(3) -0.001(2) -0.013(3) C02Z 0.059(4) 0.066(4) 0.082(4) 0.036(4) 0.019(3) 0.013(3) C03A 0.046(4) 0.056(4) 0.245(12) 0.046(6) 0.025(6) 0.013(3) C03C 0.045(3) 0.085(5) 0.111(6) 0.046(4) 0.000(4) 0.013(3) C020 0.043(3) 0.066(4) 0.041(3) 0.008(3) -0.009(2) -0.006(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 N1A Cr1A N3A 160.07(14) . . N2A Cr1A N1A 77.21(14) . . N2A Cr1A N3A 93.19(14) . . N2A Cr1A N4A 158.79(15) . . N4A Cr1A N1A 91.70(13) . . N4A Cr1A N3A 102.44(12) . . N3A Si1A C14A 114.0(2) . . N3A Si1A C15A 111.1(2) . . N3A Si1A C16A 114.9(2) . . C15A Si1A C14A 104.9(3) . . C16A Si1A C14A 104.5(3) . . C16A Si1A C15A 106.6(3) . . N3A Si2A C11A 113.5(2) . . N3A Si2A C12A 115.4(2) . . N3A Si2A C13A 113.3(2) . . C12A Si2A C11A 103.6(3) . . C12A Si2A C13A 105.5(3) . . C13A Si2A C11A 104.3(3) . . N4A Si3A C17A 113.1(2) . . N4A Si3A C18A 112.7(2) . . N4A Si3A C19A 114.8(2) . . C18A Si3A C17A 106.3(2) . . C19A Si3A C17A 104.9(3) . . C19A Si3A C18A 104.1(3) . . N4A Si4A C20A 113.6(2) . . N4A Si4A C21A 115.7(2) . . N4A Si4A C22A 111.2(2) . . C20A Si4A C21A 103.3(3) . . C22A Si4A C20A 107.9(3) . . C22A Si4A C21A 104.3(3) . . C1A N1A Cr1A 126.2(3) . . C1A N1A C5A 117.6(3) . . C5A N1A Cr1A 116.1(3) . . C6A N2A Cr1A 116.4(3) . . C10A N2A Cr1A 126.5(3) . . C10A N2A C6A 116.9(4) . . Si1A N3A Cr1A 113.67(18) . . Si1A N3A Si2A 122.0(2) . . Si2A N3A Cr1A 124.0(2) . . Si3A N4A Cr1A 121.19(19) . . Si3A N4A Si4A 124.8(2) . . Si4A N4A Cr1A 113.98(18) . . N1A C1A C2A 124.4(4) . . C1A C2A C3A 119.0(4) . . C4A C3A C2A 118.2(4) . . C3A C4A C5A 121.4(4) . . N1A C5A C4A 119.3(4) . . N1A C5A C6A 115.1(3) . . C6A C5A C4A 125.7(4) . . N2A C6A C5A 114.8(3) . . N2A C6A C7A 120.8(4) . . C7A C6A C5A 124.4(4) . . C8A C7A C6A 120.4(4) . . C7A C8A C9A 119.1(4) . . C10A C9A C8A 117.9(4) . . N2A C10A C9A 124.9(4) . . N1B Cr1B N2B 76.48(14) . . N1B Cr1B N3B 159.73(14) . . N1B Cr1B N4B 93.21(14) . . N2B Cr1B N4B 161.01(13) . . N3B Cr1B N2B 91.62(13) . . N3B Cr1B N4B 102.43(13) . . N3B Si1B C11B 109.8(2) . . N3B Si1B C12B 116.2(2) . . N3B Si1B C13B 115.4(2) . . C11B Si1B C12B 105.2(3) . . C11B Si1B C13B 106.0(3) . . C13B Si1B C12B 103.3(2) . . N3B Si2B C14B 114.2(2) . . N3B Si2B C15B 113.3(2) . . N3B Si2B C16B 113.3(2) . . C14B Si2B C15B 103.5(3) . . C14B Si2B C16B 105.4(3) . . C16B Si2B C15B 106.2(2) . . N4B Si3B C17B 114.6(2) . . N4B Si3B C18B 115.6(2) . . N4B Si3B C19B 112.5(2) . . C17B Si3B C18B 102.2(3) . . C17B Si3B C19B 105.9(3) . . C19B Si3B C18B 105.0(3) . . N4B Si4B C20B 113.16(19) . . N4B Si4B C21B 110.6(2) . . N4B Si4B C22B 115.5(2) . . C20B Si4B C21B 107.2(2) . . C22B Si4B C20B 105.8(2) . . C22B Si4B C21B 103.9(2) . . C1B N1B Cr1B 125.6(3) . . C1B N1B C5B 117.5(4) . . C5B N1B Cr1B 116.9(3) . . C6B N2B Cr1B 117.0(3) . . C10B N2B Cr1B 126.1(3) . . C10B N2B C6B 116.8(4) . . Si1B N3B Cr1B 114.35(18) . . Si2B N3B Cr1B 121.23(18) . . Si2B N3B Si1B 124.4(2) . . Si3B N4B Cr1B 122.93(18) . . Si3B N4B Si4B 123.5(2) . . Si4B N4B Cr1B 113.50(18) . . C2B C1B N1B 123.9(5) . . C1B C2B C3B 119.0(5) . . C4B C3B C2B 118.8(4) . . C3B C4B C5B 119.8(4) . . N1B C5B C4B 121.0(4) . . N1B C5B C6B 115.4(3) . . C6B C5B C4B 123.5(4) . . N2B C6B C5B 114.1(4) . . N2B C6B C7B 120.8(4) . . C5B C6B C7B 125.2(4) . . C8B C7B C6B 120.6(4) . . C7B C8B C9B 118.7(4) . . C10B C9B C8B 118.6(4) . . N2B C10B C9B 124.5(4) . . O00O K003 O00O 180.0 2_557 . O00O K003 O00U 120.43(9) 2_557 . O00O K003 O00U 59.57(9) 2_557 2_557 O00O K003 O00U 59.57(9) . . O00O K003 O00U 120.43(9) . 2_557 O00O K003 C033 108.08(17) 2_557 2_557 O00O K003 C033 71.92(16) . 2_557 O00S K003 O00O 117.35(10) . 2_557 O00S K003 O00O 62.65(10) 2_557 2_557 O00S K003 O00O 62.64(10) . . O00S K003 O00O 117.36(10) 2_557 . O00S K003 O00S 180.0 . 2_557 O00S K003 O00U 120.62(10) 2_557 2_557 O00S K003 O00U 120.62(10) . . O00S K003 O00U 59.38(10) . 2_557 O00S K003 O00U 59.38(10) 2_557 . O00S K003 C033 85.40(17) 2_557 2_557 O00S K003 C033 94.60(17) . 2_557 O00U K003 O00U 180.0 . 2_557 O00U K003 C033 99.86(12) 2_557 2_557 O00U K003 C033 80.14(12) . 2_557 O01V K003 O00O 82.36(15) . 2_557 O01V K003 O00O 97.64(15) 2_557 2_557 O01V K003 O00O 82.36(15) 2_557 . O01V K003 O00O 97.64(15) . . O01V K003 O00S 97.55(16) 2_557 2_557 O01V K003 O00S 82.45(16) . 2_557 O01V K003 O00S 97.55(16) . . O01V K003 O00S 82.45(16) 2_557 . O01V K003 O00U 102.09(12) 2_557 . O01V K003 O00U 77.91(11) . . O01V K003 O00U 102.09(12) . 2_557 O01V K003 O00U 77.91(11) 2_557 2_557 O01V K003 O01V 180.0 . 2_557 O01V K003 C033 158.02(14) . 2_557 O01V K003 C033 21.98(14) 2_557 2_557 C01G O00O K003 113.2(3) . . C01G O00O C02W 112.1(4) . . C02W O00O K003 109.7(3) . . C02G O00S K003 114.5(3) . . C028 O00S K003 109.8(3) . . C028 O00S C02G 110.9(3) . . C01Q O00U K003 116.6(3) . . C02K O00U K003 116.7(3) 2_557 . C02K O00U C01Q 113.8(4) 2_557 . C02N O01V K003 134.2(3) . . C02N O01V C033 109.6(4) . . C033 O01V K003 113.0(3) . . O00O C01G C01Q 108.5(4) . . C02N C01K C024 104.0(4) . . O00U C01Q C01G 108.2(4) . . O00S C02G C02K 108.1(4) . . O00U C02K C02G 108.7(4) 2_557 . O01V C02N C01K 107.9(4) . . O00O C02W C028 109.3(4) . . C033 C024 C01K 103.9(5) . . O00S C028 C02W 108.5(4) . . O01V C033 C024 105.6(5) . . O00F K004 O00F 180.0 2_756 . O00F K004 O00G 118.18(9) 2_756 . O00F K004 O00G 61.82(9) . . O00F K004 O00G 61.82(9) 2_756 2_756 O00F K004 O00G 118.18(9) . 2_756 O00F K004 O00H 119.12(9) . 2_756 O00F K004 O00H 60.88(9) 2_756 2_756 O00F K004 O00H 119.12(9) 2_756 . O00F K004 O00H 60.88(9) . . O00F K004 C027 89.81(12) . 2_756 O00F K004 C027 90.19(12) 2_756 2_756 O00G K004 O00G 180.0 . 2_756 O00G K004 C027 81.23(11) . 2_756 O00G K004 C027 98.77(11) 2_756 2_756 O00H K004 O00G 58.97(9) 2_756 . O00H K004 O00G 121.03(9) . . O00H K004 O00G 58.97(9) . 2_756 O00H K004 O00G 121.03(9) 2_756 2_756 O00H K004 O00H 180.0 . 2_756 O00H K004 C027 68.91(12) 2_756 2_756 O00H K004 C027 111.09(12) . 2_756 O00X K004 O00F 79.70(11) . . O00X K004 O00F 100.30(11) 2_756 . O00X K004 O00F 79.70(11) 2_756 2_756 O00X K004 O00F 100.30(11) . 2_756 O00X K004 O00G 104.57(10) 2_756 . O00X K004 O00G 75.43(10) . . O00X K004 O00G 75.43(10) 2_756 2_756 O00X K004 O00G 104.57(10) . 2_756 O00X K004 O00H 82.01(10) 2_756 2_756 O00X K004 O00H 97.99(11) . 2_756 O00X K004 O00H 82.01(10) . . O00X K004 O00H 97.99(10) 2_756 . O00X K004 O00X 180.00(15) 2_756 . O00X K004 C027 156.65(12) . 2_756 O00X K004 C027 23.35(12) 2_756 2_756 C01D O00F K004 111.6(2) . . C01H O00F K004 109.4(2) . . C01H O00F C01D 110.5(3) . . C01A O00G K004 111.6(2) . . C01A O00G C018 113.2(3) . . C018 O00G K004 115.3(2) . . C01B O00H K004 114.8(2) . . C015 O00H K004 117.3(2) . . C015 O00H C01B 112.2(3) . . C027 O00X K004 109.1(3) . . C029 O00X K004 120.9(3) . . C029 O00X C027 106.4(4) . . O00G C01A C01H 109.1(4) . . O00H C01B C01D 107.5(4) . . O00F C01D C01B 109.5(4) . . O00F C01H C01A 108.7(4) . . C027 C01R C02L 103.9(4) . . C029 C02L C01R 103.9(4) . . O00H C015 C018 107.9(4) . 2_756 O00G C018 C015 108.5(4) . 2_756 O00X C027 C01R 104.9(4) . . O00X C029 C02L 106.9(5) . . O00Q K005 O00Q 180.0 2_766 . O00Q K005 O00R 117.51(9) . . O00Q K005 O00R 117.51(9) 2_766 2_766 O00Q K005 O00R 62.49(9) . 2_766 O00Q K005 O00R 62.49(9) 2_766 . O00Q K005 O00W 120.57(9) 2_766 . O00Q K005 O00W 120.57(9) . 2_766 O00Q K005 O00W 59.43(9) . . O00Q K005 O00W 59.43(9) 2_766 2_766 O00Q K005 C02P 41.63(10) . 2_766 O00Q K005 C02P 138.37(10) 2_766 2_766 O00Q K005 C030 98.44(15) . 2_766 O00Q K005 C030 81.56(15) 2_766 2_766 O00R K005 O00R 180.00(11) 2_766 . O00R K005 O00W 120.47(9) 2_766 . O00R K005 O00W 59.53(9) . . O00R K005 O00W 59.53(9) 2_766 2_766 O00R K005 O00W 120.47(9) . 2_766 O00R K005 C02P 157.54(10) . 2_766 O00R K005 C02P 22.46(10) 2_766 2_766 O00R K005 C030 104.64(15) . 2_766 O00R K005 C030 75.36(15) 2_766 2_766 O00W K005 O00W 180.0 . 2_766 O00W K005 C02P 78.98(10) 2_766 2_766 O00W K005 C02P 101.02(10) . 2_766 O00W K005 C030 100.92(12) . 2_766 O00W K005 C030 79.08(12) 2_766 2_766 O013 K005 O00Q 94.23(13) . 2_766 O013 K005 O00Q 85.77(13) 2_766 2_766 O013 K005 O00Q 85.77(13) . . O013 K005 O00Q 94.23(13) 2_766 . O013 K005 O00R 86.60(14) . 2_766 O013 K005 O00R 93.40(13) . . O013 K005 O00R 93.40(13) 2_766 2_766 O013 K005 O00R 86.60(13) 2_766 . O013 K005 O00W 79.08(11) . 2_766 O013 K005 O00W 79.08(11) 2_766 . O013 K005 O00W 100.92(11) 2_766 2_766 O013 K005 O00W 100.92(11) . . O013 K005 O013 180.0 . 2_766 O013 K005 C02P 101.36(15) 2_766 2_766 O013 K005 C02P 78.64(15) . 2_766 O013 K005 C030 156.69(14) . 2_766 O013 K005 C030 23.30(14) 2_766 2_766 C030 K005 C02P 89.30(16) 2_766 2_766 C02A O00Q K005 111.8(3) . . C02A O00Q C02V 111.8(3) . . C02V O00Q K005 116.6(3) . . C01Y O00R K005 113.6(3) . . C02P O00R K005 108.5(2) . . C02P O00R C01Y 111.0(4) . . C01O O00W K005 116.6(3) . . C01O O00W C023 113.0(4) . . C023 O00W K005 116.6(2) . . C02T O013 K005 132.1(3) . . C02T O013 C030 107.4(4) . . C030 O013 K005 109.5(3) . . O00W C01O C02V 106.6(4) . . O00R C01Y C023 108.1(4) . . O00Q C02A C02P 108.8(4) . 2_766 O00R C02P C02A 110.0(4) . 2_766 O013 C02T C03B 107.1(5) . . O00Q C02V C01O 107.8(4) . . C02T C03B C03D 107.0(7) . . C030 C03D C03B 99.5(6) . . O00W C023 C01Y 108.0(4) . . O013 C030 C03D 104.8(5) . . O00I K006 O00I 180.0 2_767 . O00I K006 C02Z 67.72(14) 2_767 2_767 O00I K006 C02Z 112.28(14) . 2_767 O00K K006 O00I 119.66(10) 2_767 . O00K K006 O00I 60.34(10) . . O00K K006 O00I 60.34(10) 2_767 2_767 O00K K006 O00I 119.66(10) . 2_767 O00K K006 O00K 180.0 2_767 . O00K K006 C02Z 88.62(15) . 2_767 O00K K006 C02Z 91.38(15) 2_767 2_767 O00L K006 O00I 59.07(10) . . O00L K006 O00I 120.94(10) . 2_767 O00L K006 O00I 59.06(10) 2_767 2_767 O00L K006 O00I 120.93(10) 2_767 . O00L K006 O00K 62.13(10) . 2_767 O00L K006 O00K 62.13(10) 2_767 . O00L K006 O00K 117.87(10) 2_767 2_767 O00L K006 O00K 117.87(10) . . O00L K006 O00L 180.00(8) . 2_767 O00L K006 C02Z 78.09(13) 2_767 2_767 O00L K006 C02Z 101.91(13) . 2_767 O017 K006 O00I 97.63(14) 2_767 . O017 K006 O00I 82.37(14) 2_767 2_767 O017 K006 O00I 97.63(14) . 2_767 O017 K006 O00I 82.37(14) . . O017 K006 O00K 95.75(15) . 2_767 O017 K006 O00K 84.25(15) 2_767 2_767 O017 K006 O00K 95.74(15) 2_767 . O017 K006 O00K 84.26(15) . . O017 K006 O00L 100.16(12) 2_767 2_767 O017 K006 O00L 79.84(12) . 2_767 O017 K006 O00L 79.84(12) 2_767 . O017 K006 O00L 100.16(12) . . O017 K006 O017 180.0(2) . 2_767 O017 K006 C02Z 22.36(14) 2_767 2_767 O017 K006 C02Z 157.64(15) . 2_767 C02C O00I K006 115.9(3) . . C020 O00I K006 113.9(3) . . C020 O00I C02C 113.0(4) . . C01F O00K K006 109.2(3) . . C01F O00K C02F 112.4(4) . . C02F O00K K006 112.5(3) . . C01E O00L K006 112.2(3) . . C01I O00L K006 117.9(3) . . C01I O00L C01E 112.5(4) . . C02Z O017 K006 112.4(4) . . C03C O017 K006 135.0(4) . . C03C O017 C02Z 109.0(5) . . O00L C01E C01F 107.8(4) . 2_767 O00K C01F C01E 111.0(4) . 2_767 O00L C01I C02C 108.6(4) . . C03A C01M C02Z 103.5(5) . . O00I C02C C01I 108.4(4) . . O00K C02F C020 108.1(5) . . O017 C02Z C01M 105.8(5) . . C03C C03A C01M 108.1(6) . . O017 C03C C03A 108.6(6) . . O00I C020 C02F 109.6(4) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Cr1A N1A 2.089(3) . Cr1A N2A 2.073(3) . Cr1A N3A 2.102(3) . Cr1A N4A 2.076(3) . Si1A N3A 1.686(4) . Si1A C14A 1.901(5) . Si1A C15A 1.891(5) . Si1A C16A 1.864(6) . Si2A N3A 1.703(3) . Si2A C11A 1.895(6) . Si2A C12A 1.842(6) . Si2A C13A 1.889(6) . Si3A N4A 1.698(4) . Si3A C17A 1.890(5) . Si3A C18A 1.878(5) . Si3A C19A 1.875(6) . Si4A N4A 1.698(4) . Si4A C20A 1.872(5) . Si4A C21A 1.896(5) . Si4A C22A 1.868(5) . N1A C1A 1.342(5) . N1A C5A 1.395(5) . N2A C6A 1.403(5) . N2A C10A 1.336(6) . C1A C2A 1.371(6) . C2A C3A 1.406(6) . C3A C4A 1.362(6) . C4A C5A 1.420(6) . C5A C6A 1.417(6) . C6A C7A 1.410(5) . C7A C8A 1.355(6) . C8A C9A 1.425(7) . C9A C10A 1.378(6) . Cr1B N1B 2.079(4) . Cr1B N2B 2.086(4) . Cr1B N3B 2.084(3) . Cr1B N4B 2.096(4) . Si1B N3B 1.693(3) . Si1B C11B 1.869(5) . Si1B C12B 1.893(5) . Si1B C13B 1.879(5) . Si2B N3B 1.687(4) . Si2B C14B 1.874(6) . Si2B C15B 1.889(5) . Si2B C16B 1.877(5) . Si3B N4B 1.697(4) . Si3B C17B 1.865(5) . Si3B C18B 1.884(5) . Si3B C19B 1.879(5) . Si4B N4B 1.700(3) . Si4B C20B 1.887(5) . Si4B C21B 1.889(5) . Si4B C22B 1.878(5) . N1B C1B 1.363(6) . N1B C5B 1.374(5) . N2B C6B 1.387(5) . N2B C10B 1.356(5) . C1B C2B 1.358(6) . C2B C3B 1.420(7) . C3B C4B 1.362(7) . C4B C5B 1.424(6) . C5B C6B 1.421(6) . C6B C7B 1.428(6) . C7B C8B 1.357(7) . C8B C9B 1.416(6) . C9B C10B 1.381(6) . K003 O00O 2.811(3) . K003 O00O 2.811(3) 2_557 K003 O00S 2.809(3) . K003 O00S 2.809(3) 2_557 K003 O00U 2.814(3) 2_557 K003 O00U 2.814(3) . K003 O01V 2.664(4) 2_557 K003 O01V 2.664(4) . K003 C033 3.468(6) 2_557 O00O C01G 1.424(5) . O00O C02W 1.430(6) . O00S C02G 1.440(6) . O00S C028 1.412(6) . O00U C01Q 1.424(5) . O00U C02K 1.412(6) 2_557 O01V C02N 1.372(7) . O01V C033 1.411(7) . C01G C01Q 1.482(8) . C01K C02N 1.507(7) . C01K C024 1.517(7) . C02G C02K 1.480(7) . C02K O00U 1.412(6) 2_557 C02W C028 1.506(7) . C024 C033 1.481(8) . K004 O00F 2.813(3) 2_756 K004 O00F 2.813(3) . K004 O00G 2.820(3) . K004 O00G 2.820(3) 2_756 K004 O00H 2.818(3) 2_756 K004 O00H 2.818(3) . K004 O00X 2.657(4) 2_756 K004 O00X 2.657(4) . K004 C027 3.402(5) 2_756 O00F C01D 1.427(5) . O00F C01H 1.422(5) . O00G C01A 1.417(5) . O00G C018 1.421(5) . O00H C01B 1.419(5) . O00H C015 1.418(5) . O00X C027 1.427(6) . O00X C029 1.401(7) . C01A C01H 1.490(7) . C01B C01D 1.512(7) . C01R C02L 1.528(7) . C01R C027 1.518(7) . C02L C029 1.522(8) . C015 C018 1.496(7) 2_756 C018 C015 1.496(7) 2_756 K005 O00Q 2.767(3) 2_766 K005 O00Q 2.767(3) . K005 O00R 2.809(3) 2_766 K005 O00R 2.809(3) . K005 O00W 2.827(3) 2_766 K005 O00W 2.827(3) . K005 O013 2.665(4) 2_766 K005 O013 2.665(4) . K005 C02P 3.528(4) 2_766 K005 C030 3.422(6) 2_766 O00Q C02A 1.410(5) . O00Q C02V 1.430(6) . O00R C01Y 1.432(6) . O00R C02P 1.422(5) . O00W C01O 1.412(5) . O00W C023 1.432(5) . O013 C02T 1.419(6) . O013 C030 1.436(7) . C01O C02V 1.529(7) . C01Y C023 1.490(7) . C02A C02P 1.476(7) 2_766 C02P C02A 1.476(7) 2_766 C02T C03B 1.458(8) . C03B C03D 1.524(10) . C03D C030 1.505(10) . K006 O00I 2.834(3) 2_767 K006 O00I 2.834(3) . K006 O00K 2.816(3) . K006 O00K 2.816(3) 2_767 K006 O00L 2.794(3) 2_767 K006 O00L 2.794(3) . K006 O017 2.650(4) . K006 O017 2.650(4) 2_767 K006 C02Z 3.452(6) 2_767 O00I C02C 1.420(6) . O00I C020 1.409(6) . O00K C01F 1.411(6) . O00K C02F 1.429(7) . O00L C01E 1.432(6) . O00L C01I 1.416(6) . O017 C02Z 1.421(7) . O017 C03C 1.368(8) . C01E C01F 1.483(8) 2_767 C01F C01E 1.483(8) 2_767 C01I C02C 1.506(8) . C01M C02Z 1.512(8) . C01M C03A 1.470(9) . C02F C020 1.487(8) . C03A C03C 1.432(10) . loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.6437(8) 2 0.3563(8)