#------------------------------------------------------------------------------ #$Date: 2021-11-25 04:16:03 +0200 (Thu, 25 Nov 2021) $ #$Revision: 270872 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/39/7243967.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_7243967 loop_ _publ_author_name 'Al-Enezi, Mariam Y.' 'John, Elizabeth' 'Ibrahim, Yehia A.' 'Al-Awadi, Nouria A.' _publ_section_title ; Highly efficient Ru(ii)--alkylidene based Hoveyda--Grubbs catalysts for ring-closing metathesis reactions ; _journal_issue 60 _journal_name_full 'RSC Advances' _journal_page_first 37866 _journal_page_last 37876 _journal_paper_doi 10.1039/D1RA07428H _journal_volume 11 _journal_year 2021 _chemical_formula_sum 'C38 H43 Cl2 N3 O3 Ru' _chemical_formula_weight 761.72 _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 _audit_creation_method SHELXL-2017/1 _audit_update_record ; 2021-08-25 deposited with the CCDC. 2021-11-10 downloaded from the CCDC. ; _cell_angle_alpha 74.511(2) _cell_angle_beta 87.898(2) _cell_angle_gamma 89.558(2) _cell_formula_units_Z 2 _cell_length_a 8.8611(4) _cell_length_b 10.6837(5) _cell_length_c 19.3949(10) _cell_measurement_reflns_used 9841 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 66.52 _cell_measurement_theta_min 4.29 _cell_volume 1768.22(15) _computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 296(2) _diffrn_detector_area_resol_mean 8.3333 _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0401 _diffrn_reflns_av_unetI/netI 0.0230 _diffrn_reflns_Laue_measured_fraction_full 0.991 _diffrn_reflns_Laue_measured_fraction_max 0.991 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 37958 _diffrn_reflns_point_group_measured_fraction_full 0.991 _diffrn_reflns_point_group_measured_fraction_max 0.991 _diffrn_reflns_theta_full 66.562 _diffrn_reflns_theta_max 66.562 _diffrn_reflns_theta_min 2.365 _exptl_absorpt_coefficient_mu 5.300 _exptl_absorpt_correction_T_max 0.495 _exptl_absorpt_correction_T_min 0.220 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction ; _exptl_crystal_colour green _exptl_crystal_density_diffrn 1.431 _exptl_crystal_description Block _exptl_crystal_F_000 788 _exptl_crystal_size_max 0.210 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.080 _refine_diff_density_max 0.401 _refine_diff_density_min -0.290 _refine_diff_density_rms 0.052 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.089 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 431 _refine_ls_number_reflns 6204 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.089 _refine_ls_R_factor_all 0.0282 _refine_ls_R_factor_gt 0.0266 _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^)+(0.0283P)^2^+1.1519P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0675 _refine_ls_wR_factor_ref 0.0688 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5934 _reflns_number_total 6204 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1ra07428h2.cif _cod_data_source_block solve1 _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was changed to 'multi-scan' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas ; _cod_database_code 7243967 _shelx_shelxl_version_number 2017/1 _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_min 0.402 _shelx_estimated_absorpt_t_max 0.676 _shelx_res_file ; TITL solve1_a.res in P-1 solve1.res created by SHELXL-2017/1 at 11:27:17 on 25-Mar-2021 CELL 1.54178 8.8611 10.6837 19.3949 74.511 87.898 89.558 ZERR 2.00 0.0004 0.0005 0.0010 0.002 0.002 0.002 LATT 1 SFAC C H N O Cl RU UNIT 76 86 6 6 4 2 LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP 23.000 SIZE 0.080 0.200 0.210 L.S. 15 ACTA FMAP 2 PLAN -100 0 0.00 WGHT 0.028300 1.151900 FVAR 0.36835 RU01 6 0.623374 0.679029 0.202016 11.00000 0.03537 0.02599 = 0.03793 -0.00753 -0.00530 0.00127 O1 4 0.573415 0.891153 0.140374 11.00000 0.04527 0.02378 = 0.05866 -0.00473 -0.01433 -0.00121 N1 3 0.642462 0.386457 0.228488 11.00000 0.05033 0.02797 = 0.04897 -0.00972 -0.01472 0.00585 C1 1 0.676341 0.495574 0.247581 11.00000 0.03318 0.03320 = 0.03246 -0.00877 0.00027 -0.00010 CL1 5 0.507489 0.727721 0.301264 11.00000 0.05661 0.05245 = 0.05687 -0.02386 0.00585 0.00368 CL2 5 0.812532 0.681653 0.114113 11.00000 0.05617 0.04381 = 0.04571 -0.00859 0.00872 -0.00230 O2 4 0.815861 0.927354 0.230211 11.00000 0.06376 0.08094 = 0.04629 -0.00109 -0.00617 -0.03223 N2 3 0.783178 0.464155 0.297161 11.00000 0.04550 0.03164 = 0.03935 -0.00924 -0.00948 0.00590 C2 1 0.727055 0.272778 0.267716 11.00000 0.08092 0.03531 = 0.07524 -0.01539 -0.03308 0.01760 AFIX 23 H2A 2 0.783832 0.233842 0.235078 11.00000 -1.20000 H2B 2 0.659910 0.207989 0.297948 11.00000 -1.20000 AFIX 0 C4 1 0.512983 0.366689 0.189965 11.00000 0.04814 0.02329 = 0.04766 -0.01012 -0.00854 0.00099 N3 3 0.750055 0.935844 0.362125 11.00000 0.06376 0.04784 = 0.05307 -0.01569 -0.00306 0.00037 AFIX 43 H3 2 0.697503 0.896784 0.337724 11.00000 -1.20000 AFIX 0 O3 4 0.736663 1.022200 0.455232 11.00000 0.11838 0.17807 = 0.15652 -0.12967 0.03595 -0.03019 C3 1 0.830238 0.327293 0.311621 11.00000 0.05534 0.03477 = 0.05160 -0.00840 -0.01262 0.01274 AFIX 23 H3A 2 0.817146 0.282962 0.362092 11.00000 -1.20000 H3B 2 0.934987 0.320463 0.296722 11.00000 -1.20000 AFIX 0 C14 1 0.966711 0.608773 0.329521 11.00000 0.04925 0.03625 = 0.04671 -0.00786 -0.01412 0.00732 C13 1 0.832649 0.537794 0.344525 11.00000 0.04692 0.03560 = 0.03726 -0.00932 -0.01213 0.00939 C12 1 0.352749 0.352256 0.302727 11.00000 0.06952 0.07199 = 0.05109 -0.01879 0.00472 -0.01466 AFIX 137 H12A 2 0.371778 0.438485 0.306485 11.00000 -1.50000 H12B 2 0.422978 0.293011 0.330964 11.00000 -1.50000 H12C 2 0.251582 0.326872 0.319888 11.00000 -1.50000 AFIX 0 C5 1 0.530404 0.364136 0.118925 11.00000 0.04834 0.02686 = 0.04868 -0.01192 -0.00454 0.00236 C6 1 0.401013 0.351223 0.082463 11.00000 0.05775 0.03805 = 0.04589 -0.01581 -0.00537 -0.00105 AFIX 43 H6 2 0.410790 0.350192 0.034711 11.00000 -1.20000 AFIX 0 C8 1 0.247007 0.337130 0.186917 11.00000 0.04786 0.04591 = 0.05759 -0.01594 0.00329 -0.01038 AFIX 43 H8 2 0.152203 0.326405 0.209942 11.00000 -1.20000 AFIX 0 C7 1 0.258670 0.339915 0.115272 11.00000 0.05203 0.04114 = 0.05552 -0.01534 -0.00846 -0.00708 C9 1 0.371444 0.349743 0.225552 11.00000 0.05889 0.03332 = 0.04423 -0.00888 -0.00152 -0.00674 C20 1 0.993543 0.717573 0.501293 11.00000 0.11960 0.05900 = 0.06134 -0.02482 -0.04198 0.01505 AFIX 137 H20A 2 1.092458 0.753369 0.487085 11.00000 -1.50000 H20B 2 0.997945 0.653053 0.546384 11.00000 -1.50000 H20C 2 0.925605 0.785487 0.505978 11.00000 -1.50000 AFIX 0 C21 1 0.613125 0.439044 0.428634 11.00000 0.07082 0.08471 = 0.05210 -0.02119 0.00950 -0.00954 AFIX 137 H21A 2 0.587615 0.424700 0.478677 11.00000 -1.50000 H21B 2 0.631832 0.357160 0.418322 11.00000 -1.50000 H21C 2 0.530950 0.482090 0.400953 11.00000 -1.50000 AFIX 0 C22 1 0.452250 0.660111 0.156621 11.00000 0.04452 0.02696 = 0.05000 -0.00762 -0.00686 -0.00009 AFIX 43 H22 2 0.415421 0.577475 0.159628 11.00000 -1.20000 AFIX 0 C23 1 0.373314 0.773470 0.115827 11.00000 0.03833 0.03494 = 0.03864 -0.00737 -0.00321 0.00236 C24 1 0.235624 0.766754 0.084278 11.00000 0.04045 0.04930 = 0.04558 -0.00951 -0.00412 -0.00193 AFIX 43 H24 2 0.191232 0.686354 0.088442 11.00000 -1.20000 AFIX 0 C25 1 0.164981 0.878448 0.046991 11.00000 0.04141 0.06514 = 0.05382 -0.00706 -0.01416 0.00990 AFIX 43 H25 2 0.073246 0.873186 0.026113 11.00000 -1.20000 AFIX 0 C26 1 0.229866 0.997484 0.040630 11.00000 0.05513 0.05337 = 0.05683 -0.00023 -0.01204 0.01842 AFIX 43 H26 2 0.181621 1.072242 0.015098 11.00000 -1.20000 AFIX 0 C27 1 0.365661 1.008136 0.071519 11.00000 0.05685 0.03450 = 0.05323 -0.00367 -0.00458 0.00624 AFIX 43 H27 2 0.408227 1.089179 0.067509 11.00000 -1.20000 AFIX 0 C28 1 0.436836 0.896211 0.108415 11.00000 0.03862 0.03400 = 0.03858 -0.00728 -0.00354 0.00308 C29 1 0.649650 1.011471 0.135982 11.00000 0.05842 0.03105 = 0.06054 -0.01108 -0.00646 -0.00572 AFIX 23 H29A 2 0.598835 1.055747 0.167847 11.00000 -1.20000 H29B 2 0.646088 1.067180 0.087549 11.00000 -1.20000 AFIX 0 C30 1 0.809240 0.986862 0.156104 11.00000 0.05396 0.03907 = 0.04592 -0.00864 -0.00051 -0.01089 AFIX 23 H30A 2 0.855787 0.930820 0.129482 11.00000 -1.20000 H30B 2 0.864590 1.068248 0.144139 11.00000 -1.20000 AFIX 0 C31 1 0.933143 0.963143 0.266021 11.00000 0.05305 0.04426 = 0.05210 -0.00551 -0.00905 -0.00889 C32 1 1.078815 0.984583 0.237414 11.00000 0.05919 0.06748 = 0.06770 -0.00963 0.00019 -0.01637 AFIX 43 H32 2 1.101896 0.976159 0.191704 11.00000 -1.20000 AFIX 0 C33 1 1.190105 1.018698 0.277335 11.00000 0.05536 0.07316 = 0.09760 -0.00914 -0.01180 -0.01781 AFIX 43 H33 2 1.288859 1.031718 0.258936 11.00000 -1.20000 AFIX 0 C34 1 1.154048 1.033194 0.344104 11.00000 0.07198 0.05643 = 0.09887 -0.01088 -0.03118 -0.01444 AFIX 43 H34 2 1.228510 1.058613 0.370155 11.00000 -1.20000 AFIX 0 C35 1 1.009838 1.010842 0.373246 11.00000 0.08325 0.04516 = 0.06555 -0.01440 -0.02432 -0.00092 AFIX 43 H35 2 0.987368 1.021509 0.418548 11.00000 -1.20000 AFIX 0 C36 1 0.896758 0.972021 0.334753 11.00000 0.05659 0.03346 = 0.05595 -0.00756 -0.01020 0.00358 C37 1 0.681281 0.954118 0.421130 11.00000 0.08186 0.06926 = 0.08550 -0.04260 0.01147 0.00235 C38 1 0.534403 0.882968 0.442460 11.00000 0.10386 0.11434 = 0.10883 -0.06092 0.04232 -0.01520 AFIX 137 H38A 2 0.498294 0.893835 0.487775 11.00000 -1.50000 H38B 2 0.549385 0.792275 0.446386 11.00000 -1.50000 H38C 2 0.461541 0.917264 0.406866 11.00000 -1.50000 AFIX 0 C10 1 0.683395 0.377630 0.081135 11.00000 0.05497 0.04708 = 0.06074 -0.02035 -0.00002 0.00293 AFIX 137 H10A 2 0.732542 0.454280 0.086207 11.00000 -1.50000 H10B 2 0.671637 0.384396 0.031263 11.00000 -1.50000 H10C 2 0.743499 0.302814 0.101853 11.00000 -1.50000 AFIX 0 C11 1 0.118279 0.332247 0.074741 11.00000 0.05813 0.09298 = 0.07356 -0.03120 -0.01160 -0.01494 AFIX 137 H11A 2 0.070709 0.249238 0.094128 11.00000 -1.50000 H11B 2 0.145247 0.342804 0.025120 11.00000 -1.50000 H11C 2 0.049624 0.399824 0.079206 11.00000 -1.50000 AFIX 0 C15 1 1.016483 0.667398 0.381366 11.00000 0.06168 0.03688 = 0.06009 -0.01164 -0.02537 0.00497 AFIX 43 H15 2 1.105440 0.715569 0.372234 11.00000 -1.20000 AFIX 0 C16 1 0.937810 0.655836 0.445261 11.00000 0.08329 0.04262 = 0.04880 -0.01382 -0.02910 0.01650 C17 1 0.806571 0.582772 0.458509 11.00000 0.07800 0.05786 = 0.04126 -0.01654 -0.01121 0.01407 AFIX 43 H17 2 0.753060 0.574118 0.501688 11.00000 -1.20000 AFIX 0 C19 1 1.058931 0.622538 0.261398 11.00000 0.05428 0.06000 = 0.06173 -0.01627 -0.00052 -0.00498 AFIX 137 H19A 2 1.023205 0.695510 0.225172 11.00000 -1.50000 H19B 2 1.049563 0.545005 0.245786 11.00000 -1.50000 H19C 2 1.162995 0.635903 0.269675 11.00000 -1.50000 AFIX 0 C18 1 0.752299 0.522230 0.409788 11.00000 0.05680 0.04879 = 0.04301 -0.01192 -0.00694 0.00809 REM REM {'C00U': 'AtomInfo()', 'C00T': 'AtomInfo()', 'C00W': 'AtomInfo()', REM 'C00V': 'AtomInfo()', 'C00Q': 'AtomInfo()', 'C00P': 'AtomInfo()', REM 'C00S': 'AtomInfo()', 'C00R': 'AtomInfo()', 'N006': 'AtomInfo()', REM 'N007': 'AtomInfo()', 'N005': 'AtomInfo()', 'C00Y': 'AtomInfo()', REM 'C00X': 'AtomInfo()', 'C00Z': 'AtomInfo()', 'C00E': 'AtomInfo()', REM 'C00D': 'AtomInfo()', 'C00G': 'AtomInfo()', 'C00F': 'AtomInfo()', REM 'C00A': 'AtomInfo()', 'C00C': 'AtomInfo()', 'C00B': 'AtomInfo()', REM 'C00M': 'AtomInfo()', 'C00L': 'AtomInfo()', 'C00O': 'AtomInfo()', REM 'C00N': 'AtomInfo()', 'C00I': 'AtomInfo()', 'C00H': 'AtomInfo()', REM 'C00K': 'AtomInfo()', 'C00J': 'AtomInfo()', 'N008': 'AtomInfo()', REM 'O004': 'AtomInfo()', 'C018': 'AtomInfo()', 'C019': 'AtomInfo()', REM 'C012': 'AtomInfo()', 'C013': 'AtomInfo()', 'C010': 'AtomInfo()', REM 'C011': 'AtomInfo()', 'C016': 'AtomInfo()', 'C017': 'AtomInfo()', REM 'RU01': 'AtomInfo()', 'C015': 'AtomInfo()', 'O014': 'AtomInfo()', REM 'C01B': 'AtomInfo()', 'C01A': 'AtomInfo()', 'O003': 'AtomInfo()', REM 'C009': 'AtomInfo()', 'O002': 'AtomInfo()'} REM HKLF 4 1 1 0 0 0 1 0 0 0 1 REM solve1_a.res in P-1 REM R1 = 0.0266 for 5934 Fo > 4sig(Fo) and 0.0282 for all 6204 data REM 431 parameters refined using 0 restraints END WGHT 0.0283 1.1518 REM Highest difference peak 0.401, deepest hole -0.290, 1-sigma level 0.052 Q1 1 0.7090 0.9354 0.4852 11.00000 0.05 0.40 Q2 1 0.6179 0.6387 0.2570 11.00000 0.05 0.35 Q3 1 0.6569 1.0590 0.4233 11.00000 0.05 0.35 Q4 1 0.5237 0.6287 0.2109 11.00000 0.05 0.30 Q5 1 0.6285 0.7204 0.1432 11.00000 0.05 0.30 Q6 1 0.4239 0.6776 0.2939 11.00000 0.05 0.28 Q7 1 0.4672 0.9541 0.4489 11.00000 0.05 0.26 Q8 1 0.5916 0.5831 0.2018 11.00000 0.05 0.25 Q9 1 0.7610 1.0458 0.4612 11.00000 0.05 0.24 Q10 1 0.4983 0.8306 0.4162 11.00000 0.05 0.23 Q11 1 0.5957 0.5618 0.2203 11.00000 0.05 0.23 Q12 1 0.5990 0.7561 0.2269 11.00000 0.05 0.23 Q13 1 0.5183 0.7375 0.2462 11.00000 0.05 0.22 Q14 1 0.8012 0.5174 0.3174 11.00000 0.05 0.22 Q15 1 0.6360 0.8822 0.4451 11.00000 0.05 0.22 Q16 1 0.7170 0.7032 0.1120 11.00000 0.05 0.21 Q17 1 0.5862 0.8237 0.1661 11.00000 0.05 0.21 Q18 1 0.8152 0.6193 0.1590 11.00000 0.05 0.20 Q19 1 0.1722 0.8333 0.0924 11.00000 0.05 0.20 Q20 1 0.4124 0.8234 0.1059 11.00000 0.05 0.20 Q21 1 0.2602 0.3015 0.1605 11.00000 0.05 0.20 Q22 1 0.7386 0.6106 0.1055 11.00000 0.05 0.20 Q23 1 0.3933 0.8324 0.1223 11.00000 0.05 0.20 Q24 1 0.9145 0.5434 0.3440 11.00000 0.05 0.19 Q25 1 0.7004 0.5802 0.2123 11.00000 0.05 0.19 Q26 1 1.0223 0.6145 0.2124 11.00000 0.05 0.19 Q27 1 0.5244 0.3231 0.1665 11.00000 0.05 0.19 Q28 1 0.5738 0.8246 0.5022 11.00000 0.05 0.19 Q29 1 0.6833 0.4555 0.2169 11.00000 0.05 0.19 Q30 1 0.8076 0.4996 0.3855 11.00000 0.05 0.19 Q31 1 0.7099 0.1939 0.2595 11.00000 0.05 0.19 Q32 1 0.3295 0.2990 0.1097 11.00000 0.05 0.19 Q33 1 0.5337 0.8332 0.2522 11.00000 0.05 0.19 Q34 1 0.4848 0.7839 0.2620 11.00000 0.05 0.18 Q35 1 0.6962 0.3052 0.0607 11.00000 0.05 0.18 Q36 1 0.5540 0.8375 0.2850 11.00000 0.05 0.18 Q37 1 0.8198 0.7795 0.1182 11.00000 0.05 0.17 Q38 1 0.7069 0.7450 0.2043 11.00000 0.05 0.17 Q39 1 0.0802 0.4760 0.0406 11.00000 0.05 0.17 Q40 1 0.0993 0.3999 0.0264 11.00000 0.05 0.17 Q41 1 0.6973 0.4751 0.2934 11.00000 0.05 0.17 Q42 1 0.6939 0.4614 0.0586 11.00000 0.05 0.17 Q43 1 0.2335 0.8286 0.0395 11.00000 0.05 0.17 Q44 1 0.7990 0.9957 0.2289 11.00000 0.05 0.17 Q45 1 0.8201 0.7580 0.0600 11.00000 0.05 0.17 Q46 1 0.7731 0.4929 0.2514 11.00000 0.05 0.17 Q47 1 1.0287 0.8275 0.4839 11.00000 0.05 0.16 Q48 1 0.8819 0.5899 0.3344 11.00000 0.05 0.16 Q49 1 0.2412 0.9263 0.0290 11.00000 0.05 0.16 Q50 1 0.4912 0.8782 0.1991 11.00000 0.05 0.16 Q51 1 0.1920 0.3188 0.1017 11.00000 0.05 0.16 Q52 1 0.6875 0.4922 0.4170 11.00000 0.05 0.16 Q53 1 0.3893 0.7286 0.1740 11.00000 0.05 0.16 Q54 1 0.3595 0.3491 0.2600 11.00000 0.05 0.16 Q55 1 1.1430 1.0716 0.2974 11.00000 0.05 0.15 Q56 1 0.5499 0.4877 0.4597 11.00000 0.05 0.15 Q57 1 0.3050 0.3834 0.1990 11.00000 0.05 0.15 Q58 1 0.4932 0.8649 0.2234 11.00000 0.05 0.15 Q59 1 0.3357 0.7829 0.0849 11.00000 0.05 0.15 Q60 1 0.0390 0.2854 0.1113 11.00000 0.05 0.15 Q61 1 0.7580 0.5147 0.5208 11.00000 0.05 0.15 Q62 1 0.0548 0.8322 0.0108 11.00000 0.05 0.15 Q63 1 0.5536 0.7641 0.5038 11.00000 0.05 0.15 Q64 1 0.5600 0.8552 0.4670 11.00000 0.05 0.15 Q65 1 0.3166 0.3031 0.2088 11.00000 0.05 0.15 Q66 1 0.3628 0.6038 0.1996 11.00000 0.05 0.15 Q67 1 0.2825 0.7811 0.1199 11.00000 0.05 0.14 Q68 1 0.4254 0.7259 0.1126 11.00000 0.05 0.14 Q69 1 0.4169 0.4898 0.3601 11.00000 0.05 0.14 Q70 1 0.1735 0.4797 0.0903 11.00000 0.05 0.14 Q71 1 0.3229 0.4950 0.3392 11.00000 0.05 0.14 Q72 1 0.2522 0.3752 0.1355 11.00000 0.05 0.14 Q73 1 0.0195 0.4806 0.0778 11.00000 0.05 0.14 Q74 1 1.1949 0.8573 0.3192 11.00000 0.05 0.14 Q75 1 0.9774 1.0193 0.2404 11.00000 0.05 0.14 Q76 1 0.5852 0.3734 0.2076 11.00000 0.05 0.13 Q77 1 1.1376 0.5419 0.2784 11.00000 0.05 0.13 Q78 1 0.5488 0.9690 0.4082 11.00000 0.05 0.13 Q79 1 0.4016 0.7807 0.2886 11.00000 0.05 0.13 Q80 1 0.1897 0.9390 0.0705 11.00000 0.05 0.13 Q81 1 1.1796 0.9598 0.3378 11.00000 0.05 0.13 Q82 1 0.7773 0.3929 0.1134 11.00000 0.05 0.13 Q83 1 0.0563 0.7796 0.1180 11.00000 0.05 0.13 Q84 1 0.5815 0.2008 0.3236 11.00000 0.05 0.13 Q85 1 0.0766 0.1644 0.0675 11.00000 0.05 0.13 Q86 1 0.6791 0.5216 0.1312 11.00000 0.05 0.13 Q87 1 0.1111 0.8723 -0.0217 11.00000 0.05 0.13 Q88 1 0.9169 0.7377 0.1054 11.00000 0.05 0.13 Q89 1 0.4969 0.5016 0.2745 11.00000 0.05 0.13 Q90 1 0.1215 0.2380 0.0502 11.00000 0.05 0.13 Q91 1 0.2635 0.1949 0.1481 11.00000 0.05 0.13 Q92 1 0.8334 0.6630 0.0578 11.00000 0.05 0.13 Q93 1 0.8139 0.5145 0.4359 11.00000 0.05 0.12 Q94 1 0.0826 0.8680 -0.0384 11.00000 0.05 0.12 Q95 1 0.0062 0.4587 0.1003 11.00000 0.05 0.12 Q96 1 0.4537 0.3146 0.2181 11.00000 0.05 0.12 Q97 1 1.0089 0.5965 0.3650 11.00000 0.05 0.12 Q98 1 0.5809 0.5035 0.3044 11.00000 0.05 0.12 Q99 1 1.1894 1.0170 0.4024 11.00000 0.05 0.12 Q100 1 0.4420 0.3779 0.2008 11.00000 0.05 0.12 ; _shelx_res_checksum 2563 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 Ru01 Ru 0.62337(2) 0.67903(2) 0.20202(2) 0.03319(7) Uani 1 1 d . . . . . O1 O 0.57342(18) 0.89115(14) 0.14037(9) 0.0435(4) Uani 1 1 d . . . . . N1 N 0.6425(2) 0.38646(17) 0.22849(11) 0.0422(4) Uani 1 1 d . . . . . C1 C 0.6763(2) 0.4956(2) 0.24758(11) 0.0330(4) Uani 1 1 d . . . . . Cl1 Cl 0.50749(7) 0.72772(6) 0.30126(4) 0.05375(16) Uani 1 1 d . . . . . Cl2 Cl 0.81253(7) 0.68165(6) 0.11411(3) 0.04946(15) Uani 1 1 d . . . . . O2 O 0.8159(2) 0.9274(2) 0.23021(10) 0.0664(6) Uani 1 1 d . . . . . N2 N 0.7832(2) 0.46415(17) 0.29716(10) 0.0387(4) Uani 1 1 d . . . . . C2 C 0.7271(4) 0.2728(3) 0.26772(17) 0.0630(8) Uani 1 1 d . . . . . H2A H 0.783832 0.233842 0.235078 0.076 Uiso 1 1 calc R U . . . H2B H 0.659910 0.207989 0.297948 0.076 Uiso 1 1 calc R U . . . C4 C 0.5130(3) 0.3667(2) 0.18997(13) 0.0394(5) Uani 1 1 d . . . . . N3 N 0.7501(3) 0.9358(2) 0.36212(12) 0.0544(5) Uani 1 1 d . . . . . H3 H 0.697503 0.896784 0.337724 0.065 Uiso 1 1 calc R U . . . O3 O 0.7367(4) 1.0222(4) 0.4552(2) 0.1356(14) Uani 1 1 d . . . . . C3 C 0.8302(3) 0.3273(2) 0.31162(14) 0.0476(6) Uani 1 1 d . . . . . H3A H 0.817146 0.282962 0.362092 0.057 Uiso 1 1 calc R U . . . H3B H 0.934987 0.320463 0.296722 0.057 Uiso 1 1 calc R U . . . C14 C 0.9667(3) 0.6088(2) 0.32952(13) 0.0444(5) Uani 1 1 d . . . . . C13 C 0.8326(3) 0.5378(2) 0.34452(12) 0.0398(5) Uani 1 1 d . . . . . C12 C 0.3527(4) 0.3523(3) 0.30273(15) 0.0638(7) Uani 1 1 d . . . . . H12A H 0.371778 0.438485 0.306485 0.096 Uiso 1 1 calc R U . . . H12B H 0.422978 0.293011 0.330964 0.096 Uiso 1 1 calc R U . . . H12C H 0.251582 0.326872 0.319888 0.096 Uiso 1 1 calc R U . . . C5 C 0.5304(3) 0.3641(2) 0.11893(13) 0.0409(5) Uani 1 1 d . . . . . C6 C 0.4010(3) 0.3512(2) 0.08246(14) 0.0463(6) Uani 1 1 d . . . . . H6 H 0.410790 0.350192 0.034711 0.056 Uiso 1 1 calc R U . . . C8 C 0.2470(3) 0.3371(2) 0.18692(14) 0.0501(6) Uani 1 1 d . . . . . H8 H 0.152203 0.326405 0.209942 0.060 Uiso 1 1 calc R U . . . C7 C 0.2587(3) 0.3399(2) 0.11527(14) 0.0489(6) Uani 1 1 d . . . . . C9 C 0.3714(3) 0.3497(2) 0.22555(13) 0.0457(6) Uani 1 1 d . . . . . C20 C 0.9935(5) 0.7176(3) 0.50129(17) 0.0774(10) Uani 1 1 d . . . . . H20A H 1.092458 0.753369 0.487085 0.116 Uiso 1 1 calc R U . . . H20B H 0.997945 0.653053 0.546384 0.116 Uiso 1 1 calc R U . . . H20C H 0.925605 0.785487 0.505978 0.116 Uiso 1 1 calc R U . . . C21 C 0.6131(4) 0.4390(3) 0.42863(16) 0.0689(8) Uani 1 1 d . . . . . H21A H 0.587615 0.424700 0.478677 0.103 Uiso 1 1 calc R U . . . H21B H 0.631832 0.357160 0.418322 0.103 Uiso 1 1 calc R U . . . H21C H 0.530950 0.482090 0.400953 0.103 Uiso 1 1 calc R U . . . C22 C 0.4523(3) 0.6601(2) 0.15662(13) 0.0409(5) Uani 1 1 d . . . . . H22 H 0.415421 0.577475 0.159628 0.049 Uiso 1 1 calc R U . . . C23 C 0.3733(2) 0.7735(2) 0.11583(12) 0.0377(5) Uani 1 1 d . . . . . C24 C 0.2356(3) 0.7668(3) 0.08428(13) 0.0456(6) Uani 1 1 d . . . . . H24 H 0.191232 0.686354 0.088442 0.055 Uiso 1 1 calc R U . . . C25 C 0.1650(3) 0.8784(3) 0.04699(15) 0.0549(7) Uani 1 1 d . . . . . H25 H 0.073246 0.873186 0.026113 0.066 Uiso 1 1 calc R U . . . C26 C 0.2299(3) 0.9975(3) 0.04063(15) 0.0577(7) Uani 1 1 d . . . . . H26 H 0.181621 1.072242 0.015098 0.069 Uiso 1 1 calc R U . . . C27 C 0.3657(3) 1.0081(2) 0.07152(14) 0.0497(6) Uani 1 1 d . . . . . H27 H 0.408227 1.089179 0.067509 0.060 Uiso 1 1 calc R U . . . C28 C 0.4368(3) 0.8962(2) 0.10841(12) 0.0375(5) Uani 1 1 d . . . . . C29 C 0.6496(3) 1.0115(2) 0.13598(15) 0.0501(6) Uani 1 1 d . . . . . H29A H 0.598835 1.055747 0.167847 0.060 Uiso 1 1 calc R U . . . H29B H 0.646088 1.067180 0.087549 0.060 Uiso 1 1 calc R U . . . C30 C 0.8092(3) 0.9869(2) 0.15610(13) 0.0468(6) Uani 1 1 d . . . . . H30A H 0.855787 0.930820 0.129482 0.056 Uiso 1 1 calc R U . . . H30B H 0.864590 1.068248 0.144139 0.056 Uiso 1 1 calc R U . . . C31 C 0.9331(3) 0.9631(2) 0.26602(14) 0.0510(6) Uani 1 1 d . . . . . C32 C 1.0788(3) 0.9846(3) 0.23741(18) 0.0664(8) Uani 1 1 d . . . . . H32 H 1.101896 0.976159 0.191704 0.080 Uiso 1 1 calc R U . . . C33 C 1.1901(4) 1.0187(3) 0.2773(2) 0.0777(10) Uani 1 1 d . . . . . H33 H 1.288859 1.031718 0.258936 0.093 Uiso 1 1 calc R U . . . C34 C 1.1540(4) 1.0332(3) 0.3441(2) 0.0769(10) Uani 1 1 d . . . . . H34 H 1.228510 1.058613 0.370155 0.092 Uiso 1 1 calc R U . . . C35 C 1.0098(4) 1.0108(3) 0.37325(17) 0.0642(8) Uani 1 1 d . . . . . H35 H 0.987368 1.021509 0.418548 0.077 Uiso 1 1 calc R U . . . C36 C 0.8968(3) 0.9720(2) 0.33475(14) 0.0493(6) Uani 1 1 d . . . . . C37 C 0.6813(4) 0.9541(3) 0.4211(2) 0.0750(9) Uani 1 1 d . . . . . C38 C 0.5344(5) 0.8830(5) 0.4425(2) 0.1041(14) Uani 1 1 d . . . . . H38A H 0.498294 0.893835 0.487775 0.156 Uiso 1 1 calc R U . . . H38B H 0.549385 0.792275 0.446386 0.156 Uiso 1 1 calc R U . . . H38C H 0.461541 0.917264 0.406866 0.156 Uiso 1 1 calc R U . . . C10 C 0.6834(3) 0.3776(3) 0.08113(15) 0.0532(6) Uani 1 1 d . . . . . H10A H 0.732542 0.454280 0.086207 0.080 Uiso 1 1 calc R U . . . H10B H 0.671637 0.384396 0.031263 0.080 Uiso 1 1 calc R U . . . H10C H 0.743499 0.302814 0.101853 0.080 Uiso 1 1 calc R U . . . C11 C 0.1183(3) 0.3322(4) 0.07474(18) 0.0729(9) Uani 1 1 d . . . . . H11A H 0.070709 0.249238 0.094128 0.109 Uiso 1 1 calc R U . . . H11B H 0.145247 0.342804 0.025120 0.109 Uiso 1 1 calc R U . . . H11C H 0.049624 0.399824 0.079206 0.109 Uiso 1 1 calc R U . . . C15 C 1.0165(3) 0.6674(2) 0.38137(15) 0.0526(7) Uani 1 1 d . . . . . H15 H 1.105440 0.715569 0.372234 0.063 Uiso 1 1 calc R U . . . C16 C 0.9378(4) 0.6558(3) 0.44526(15) 0.0573(7) Uani 1 1 d . . . . . C17 C 0.8066(4) 0.5828(3) 0.45851(14) 0.0583(7) Uani 1 1 d . . . . . H17 H 0.753060 0.574118 0.501688 0.070 Uiso 1 1 calc R U . . . C19 C 1.0589(3) 0.6225(3) 0.26140(16) 0.0587(7) Uani 1 1 d . . . . . H19A H 1.023205 0.695510 0.225172 0.088 Uiso 1 1 calc R U . . . H19B H 1.049563 0.545005 0.245786 0.088 Uiso 1 1 calc R U . . . H19C H 1.162995 0.635903 0.269675 0.088 Uiso 1 1 calc R U . . . C18 C 0.7523(3) 0.5222(3) 0.40979(13) 0.0495(6) Uani 1 1 d . . . . . 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 Ru01 0.03537(10) 0.02599(9) 0.03793(10) -0.00753(7) -0.00530(7) 0.00127(6) O1 0.0453(9) 0.0238(7) 0.0587(10) -0.0047(7) -0.0143(8) -0.0012(6) N1 0.0503(11) 0.0280(9) 0.0490(11) -0.0097(8) -0.0147(9) 0.0059(8) C1 0.0332(11) 0.0332(11) 0.0325(11) -0.0088(9) 0.0003(8) -0.0001(8) Cl1 0.0566(4) 0.0525(3) 0.0569(4) -0.0239(3) 0.0058(3) 0.0037(3) Cl2 0.0562(3) 0.0438(3) 0.0457(3) -0.0086(2) 0.0087(3) -0.0023(3) O2 0.0638(12) 0.0809(14) 0.0463(10) -0.0011(9) -0.0062(9) -0.0322(11) N2 0.0455(11) 0.0316(9) 0.0393(10) -0.0092(8) -0.0095(8) 0.0059(8) C2 0.081(2) 0.0353(13) 0.0752(19) -0.0154(13) -0.0331(16) 0.0176(13) C4 0.0481(13) 0.0233(10) 0.0477(13) -0.0101(9) -0.0085(10) 0.0010(9) N3 0.0638(14) 0.0478(12) 0.0531(13) -0.0157(10) -0.0031(11) 0.0004(10) O3 0.118(2) 0.178(3) 0.157(3) -0.130(3) 0.036(2) -0.030(2) C3 0.0553(14) 0.0348(12) 0.0516(14) -0.0084(10) -0.0126(11) 0.0127(10) C14 0.0493(14) 0.0363(12) 0.0467(13) -0.0079(10) -0.0141(11) 0.0073(10) C13 0.0469(13) 0.0356(11) 0.0373(12) -0.0093(9) -0.0121(10) 0.0094(10) C12 0.0695(19) 0.0720(19) 0.0511(16) -0.0188(14) 0.0047(14) -0.0147(15) C5 0.0483(13) 0.0269(10) 0.0487(13) -0.0119(9) -0.0045(10) 0.0024(9) C6 0.0578(15) 0.0381(12) 0.0459(13) -0.0158(10) -0.0054(11) -0.0010(11) C8 0.0479(14) 0.0459(14) 0.0576(16) -0.0159(12) 0.0033(12) -0.0104(11) C7 0.0520(15) 0.0411(13) 0.0555(15) -0.0153(11) -0.0085(12) -0.0071(11) C9 0.0589(15) 0.0333(12) 0.0442(13) -0.0089(10) -0.0015(11) -0.0067(11) C20 0.120(3) 0.0590(18) 0.0613(19) -0.0248(15) -0.0420(19) 0.0151(18) C21 0.071(2) 0.085(2) 0.0521(16) -0.0212(15) 0.0095(14) -0.0095(16) C22 0.0445(13) 0.0270(11) 0.0500(13) -0.0076(9) -0.0069(10) -0.0001(9) C23 0.0383(12) 0.0349(11) 0.0386(12) -0.0074(9) -0.0032(9) 0.0024(9) C24 0.0404(13) 0.0493(14) 0.0456(13) -0.0095(11) -0.0041(10) -0.0019(10) C25 0.0414(13) 0.0651(17) 0.0538(15) -0.0071(13) -0.0142(11) 0.0099(12) C26 0.0551(16) 0.0534(16) 0.0568(16) -0.0002(13) -0.0120(13) 0.0184(13) C27 0.0568(15) 0.0345(12) 0.0532(15) -0.0037(11) -0.0046(12) 0.0062(11) C28 0.0386(12) 0.0340(11) 0.0386(12) -0.0073(9) -0.0035(9) 0.0031(9) C29 0.0584(15) 0.0310(12) 0.0605(16) -0.0111(11) -0.0065(12) -0.0057(11) C30 0.0540(15) 0.0391(13) 0.0459(13) -0.0086(10) -0.0005(11) -0.0109(11) C31 0.0530(15) 0.0443(14) 0.0521(15) -0.0055(11) -0.0091(12) -0.0089(11) C32 0.0592(18) 0.0675(19) 0.0677(19) -0.0096(15) 0.0002(14) -0.0164(14) C33 0.0554(18) 0.073(2) 0.098(3) -0.0091(19) -0.0118(18) -0.0178(15) C34 0.072(2) 0.0564(18) 0.099(3) -0.0109(18) -0.031(2) -0.0144(15) C35 0.083(2) 0.0452(15) 0.0656(18) -0.0144(13) -0.0243(16) -0.0009(14) C36 0.0566(15) 0.0335(12) 0.0560(15) -0.0076(11) -0.0102(12) 0.0036(11) C37 0.082(2) 0.069(2) 0.086(2) -0.0426(19) 0.0115(18) 0.0023(17) C38 0.104(3) 0.114(3) 0.109(3) -0.061(3) 0.042(3) -0.015(3) C10 0.0550(15) 0.0471(14) 0.0607(16) -0.0204(12) 0.0000(12) 0.0029(12) C11 0.0581(18) 0.093(2) 0.074(2) -0.0312(18) -0.0116(15) -0.0149(16) C15 0.0617(16) 0.0369(13) 0.0601(17) -0.0116(12) -0.0254(13) 0.0050(11) C16 0.083(2) 0.0426(14) 0.0488(15) -0.0138(12) -0.0291(14) 0.0165(14) C17 0.078(2) 0.0579(16) 0.0413(14) -0.0165(12) -0.0112(13) 0.0141(15) C19 0.0543(16) 0.0600(17) 0.0617(17) -0.0163(14) -0.0005(13) -0.0050(13) C18 0.0568(15) 0.0488(14) 0.0430(13) -0.0119(11) -0.0069(11) 0.0081(12) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru 0.0552 3.2960 '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 _geom_angle_publ_flag C22 Ru01 C1 101.55(9) . . ? C22 Ru01 O1 78.30(8) . . ? C1 Ru01 O1 175.11(7) . . ? C22 Ru01 Cl1 97.43(8) . . ? C1 Ru01 Cl1 98.32(6) . . ? O1 Ru01 Cl1 86.53(5) . . ? C22 Ru01 Cl2 102.51(8) . . ? C1 Ru01 Cl2 88.47(6) . . ? O1 Ru01 Cl2 86.80(5) . . ? Cl1 Ru01 Cl2 157.21(2) . . ? C28 O1 C29 118.17(17) . . ? C28 O1 Ru01 109.29(12) . . ? C29 O1 Ru01 132.25(14) . . ? C1 N1 C4 126.41(18) . . ? C1 N1 C2 112.83(19) . . ? C4 N1 C2 118.78(19) . . ? N2 C1 N1 107.40(18) . . ? N2 C1 Ru01 121.55(15) . . ? N1 C1 Ru01 129.86(16) . . ? C31 O2 C30 117.37(19) . . ? C1 N2 C13 128.31(18) . . ? C1 N2 C3 112.69(18) . . ? C13 N2 C3 117.91(18) . . ? N1 C2 C3 103.5(2) . . ? C5 C4 C9 121.4(2) . . ? C5 C4 N1 119.9(2) . . ? C9 C4 N1 118.7(2) . . ? C37 N3 C36 128.5(3) . . ? N2 C3 C2 103.31(18) . . ? C13 C14 C15 117.7(2) . . ? C13 C14 C19 122.6(2) . . ? C15 C14 C19 119.7(2) . . ? C14 C13 C18 121.3(2) . . ? C14 C13 N2 120.5(2) . . ? C18 C13 N2 117.7(2) . . ? C4 C5 C6 118.0(2) . . ? C4 C5 C10 121.6(2) . . ? C6 C5 C10 120.4(2) . . ? C7 C6 C5 121.9(2) . . ? C7 C8 C9 122.3(2) . . ? C8 C7 C6 118.2(2) . . ? C8 C7 C11 120.1(3) . . ? C6 C7 C11 121.8(3) . . ? C8 C9 C4 118.1(2) . . ? C8 C9 C12 120.5(2) . . ? C4 C9 C12 121.3(2) . . ? C23 C22 Ru01 120.15(17) . . ? C24 C23 C28 118.2(2) . . ? C24 C23 C22 123.2(2) . . ? C28 C23 C22 118.6(2) . . ? C25 C24 C23 120.5(2) . . ? C26 C25 C24 120.1(2) . . ? C25 C26 C27 121.1(2) . . ? C28 C27 C26 118.7(2) . . ? O1 C28 C27 125.4(2) . . ? O1 C28 C23 113.22(18) . . ? C27 C28 C23 121.4(2) . . ? O1 C29 C30 110.4(2) . . ? O2 C30 C29 109.9(2) . . ? O2 C31 C32 123.2(3) . . ? O2 C31 C36 115.4(2) . . ? C32 C31 C36 121.3(3) . . ? C31 C32 C33 119.5(3) . . ? C34 C33 C32 119.7(3) . . ? C33 C34 C35 121.2(3) . . ? C34 C35 C36 120.0(3) . . ? C31 C36 C35 118.2(3) . . ? C31 C36 N3 117.4(2) . . ? C35 C36 N3 124.3(3) . . ? O3 C37 N3 121.8(3) . . ? O3 C37 C38 123.3(3) . . ? N3 C37 C38 114.9(3) . . ? C16 C15 C14 122.1(3) . . ? C15 C16 C17 118.4(2) . . ? C15 C16 C20 121.7(3) . . ? C17 C16 C20 119.9(3) . . ? C18 C17 C16 122.2(3) . . ? C17 C18 C13 118.3(3) . . ? C17 C18 C21 119.8(3) . . ? C13 C18 C21 121.9(2) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru01 C22 1.820(2) . ? Ru01 C1 1.983(2) . ? Ru01 O1 2.3103(14) . ? Ru01 Cl1 2.3264(6) . ? Ru01 Cl2 2.3415(6) . ? O1 C28 1.374(3) . ? O1 C29 1.438(3) . ? N1 C1 1.353(3) . ? N1 C4 1.439(3) . ? N1 C2 1.466(3) . ? C1 N2 1.350(3) . ? O2 C31 1.382(3) . ? O2 C30 1.411(3) . ? N2 C13 1.441(3) . ? N2 C3 1.473(3) . ? C2 C3 1.493(4) . ? C4 C5 1.388(3) . ? C4 C9 1.398(3) . ? N3 C37 1.336(4) . ? N3 C36 1.403(4) . ? O3 C37 1.222(4) . ? C14 C13 1.393(3) . ? C14 C15 1.404(4) . ? C14 C19 1.501(4) . ? C13 C18 1.400(4) . ? C12 C9 1.507(4) . ? C5 C6 1.396(3) . ? C5 C10 1.506(4) . ? C6 C7 1.383(4) . ? C8 C7 1.382(4) . ? C8 C9 1.383(4) . ? C7 C11 1.510(4) . ? C20 C16 1.512(4) . ? C21 C18 1.502(4) . ? C22 C23 1.448(3) . ? C23 C24 1.396(3) . ? C23 C28 1.401(3) . ? C24 C25 1.378(4) . ? C25 C26 1.373(4) . ? C26 C27 1.382(4) . ? C27 C28 1.380(3) . ? C29 C30 1.484(4) . ? C31 C32 1.382(4) . ? C31 C36 1.388(4) . ? C32 C33 1.385(4) . ? C33 C34 1.371(5) . ? C34 C35 1.374(5) . ? C35 C36 1.400(4) . ? C37 C38 1.500(5) . ? C15 C16 1.376(4) . ? C16 C17 1.383(4) . ? C17 C18 1.381(4) . ?