#------------------------------------------------------------------------------ #$Date: 2020-08-02 05:22:13 +0300 (Sun, 02 Aug 2020) $ #$Revision: 254738 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/49/7704988.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_7704988 loop_ _publ_author_name 'Samie, Ali' 'Salimi, Alireza' 'Garrison, Jered C.' _publ_section_title ; Coordination Chemistry of Mercury (II) Halide complexes: A Combined Experimental, Theoretical and (ICSD & CSD) Database study on the Relationship between Inorganic and Organic Units ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D0DT01541E _journal_year 2020 _chemical_formula_moiety 'C30 H20 Br2 Hg N4 O4' _chemical_formula_sum 'C30 H20 Br2 Hg N4 O4' _chemical_formula_weight 860.91 _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-2018/3 _audit_update_record ; 2020-07-13 deposited with the CCDC. 2020-07-31 downloaded from the CCDC. ; _cell_angle_alpha 106.723(3) _cell_angle_beta 91.422(3) _cell_angle_gamma 97.034(3) _cell_formula_units_Z 2 _cell_length_a 7.7210(3) _cell_length_b 12.9046(4) _cell_length_c 14.8624(5) _cell_measurement_reflns_used 12024 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 75.5610 _cell_measurement_theta_min 3.9460 _cell_volume 1404.72(9) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _diffrn_ambient_temperature 100(2) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 8.2603 _diffrn_detector_type Onyx _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.977 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Onyx, Ultra' _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0575 _diffrn_reflns_av_unetI/netI 0.0422 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.977 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 22076 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.977 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 76.217 _diffrn_reflns_theta_min 3.111 _diffrn_source 'sealed X-ray tube' _diffrn_source_type 'Enhance Ultra (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 13.528 _exptl_absorpt_correction_T_max 0.2441 _exptl_absorpt_correction_T_min 0.1455 _exptl_absorpt_correction_type sphere _exptl_absorpt_process_details ; Interpolation using Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3 for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959) p.302; Table 5.3.6 B for muR in the range 2.6-10.0. The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975) A31,146-148) is used with some modification. ; _exptl_crystal_colour 'clear colourless' _exptl_crystal_density_diffrn 2.035 _exptl_crystal_description block _exptl_crystal_F_000 820 _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad 0.1000 _refine_diff_density_max 1.392 _refine_diff_density_min -1.161 _refine_diff_density_rms 0.148 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.009 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 469 _refine_ls_number_reflns 5735 _refine_ls_number_restraints 194 _refine_ls_restrained_S_all 0.993 _refine_ls_R_factor_all 0.0422 _refine_ls_R_factor_gt 0.0384 _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^)+(0.0593P)^2^+3.6434P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0987 _refine_ls_wR_factor_ref 0.1026 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5401 _reflns_number_total 5735 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt01541e2.cif _cod_data_source_block shelx8 _cod_database_code 7704988 _shelx_shelxl_version_number 2018/3 _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 0.345 _shelx_estimated_absorpt_t_max 0.345 _exptl_absorpt_correction_t_ave 0.1986 _shelx_res_file ; TITL iran-as10 in P -1 shelx.res created by SHELXL-2018/3 at 22:01:14 on 07-Jul-2020 CELL 1.54184 7.7210 12.9046 14.8624 106.723 91.422 97.034 ZERR 2.00 0.0003 0.0004 0.0005 0.003 0.003 0.003 LATT 1 SFAC C H BR HG O N UNIT 60 40 4 2 8 8 MERG 2 OMIT -1 0 17 OMIT 0 5 14 OMIT 5 -5 13 DELU 0.010 0.010 C25A C20 C16A C17A C18A C19A C21A C22A C23A C24A SIMU 0.040 0.080 1.700 C25A C20 C16A C17A C18A C19A C21A C22A SIMU 0.040 0.080 1.700 C23A C24A FLAT 0.100 C25b C20 C16B C17B C18B C19B C21B C22B C23B C24B DELU 0.010 0.010 C25b C20 C16B C17B C18B C19B C21B C22B C23B C24B SIMU 0.040 0.080 1.700 C25A C20 C16B C17B C18B C19B C21B C22B SIMU 0.040 0.080 1.700 C23B C24B FLAT 0.100 C25A C20 C16A C17A C18A C19A C21A C22A C23A C24A DELU 0.010 0.010 O3B O4B C26B SIMU 0.040 0.080 1.700 O3B O4B C26B DELU 0.010 0.010 O3A O4A C26A SIMU 0.040 0.080 1.700 O3A O4A C26A DELU 0.010 0.010 C26A C26B SIMU 0.040 0.080 1.700 C26A C26B OMIT -2 11 8 OMIT 5 -8 15 OMIT -1 7 13 OMIT 5 -6 15 OMIT 4 -9 16 FMAP 2 PLAN 20 SIZE 0.100 0.100 0.100 ACTA BOND BOND $H CONF L.S. 40 TEMP -173.00 WGHT 0.059300 3.643400 FVAR 3.08736 0.67986 HG1 4 0.711502 0.751998 0.530844 11.00000 0.03489 0.04126 = 0.03724 0.01793 0.00505 0.00834 BR2 3 0.775347 0.943405 0.529902 11.00000 0.04157 0.04284 = 0.04813 0.02113 0.00417 0.00359 BR1 3 0.781689 0.577732 0.545712 11.00000 0.04689 0.04989 = 0.06659 0.03384 0.00550 0.01210 N3 6 0.424126 0.766651 0.602698 11.00000 0.03552 0.03687 = 0.03343 0.01010 0.00394 0.00460 N4 6 0.109737 0.796624 0.690199 11.00000 0.03425 0.03996 = 0.04412 0.01182 0.00633 0.00708 C29 1 0.336658 0.848463 0.599830 11.00000 0.03392 0.03857 = 0.03231 0.01261 0.00362 0.00529 AFIX 43 H29 2 0.382418 0.898994 0.568037 11.00000 -1.20000 AFIX 0 C27 1 0.201306 0.716047 0.694767 11.00000 0.04294 0.04556 = 0.06824 0.02923 0.02358 0.01806 C30 1 0.178446 0.861214 0.642881 11.00000 0.03189 0.03761 = 0.03404 0.01147 0.00018 0.00826 AFIX 43 H30 2 0.118079 0.919280 0.637595 11.00000 -1.20000 AFIX 0 C28 1 0.356922 0.700893 0.651522 11.00000 0.04525 0.04188 = 0.05434 0.01771 0.01579 0.01469 AFIX 43 H28 2 0.416903 0.642634 0.656711 11.00000 -1.20000 AFIX 0 N2 6 0.416612 0.616812 0.185049 11.00000 0.05064 0.03818 = 0.04242 0.01150 0.00110 0.00978 N1 6 0.564192 0.687381 0.369234 11.00000 0.03922 0.04411 = 0.03407 0.01610 0.00242 0.00748 C14 1 0.469304 0.590431 0.334963 11.00000 0.04009 0.03820 = 0.05255 0.01993 0.01006 0.01051 AFIX 43 H14 2 0.452689 0.543427 0.373748 11.00000 -1.20000 AFIX 0 C12 1 0.517546 0.713694 0.219438 11.00000 0.03971 0.03624 = 0.03958 0.00973 0.00377 0.01226 C13 1 0.590075 0.749429 0.311263 11.00000 0.04478 0.04226 = 0.04192 0.01630 -0.00228 0.00644 AFIX 43 H13 2 0.659146 0.818998 0.333295 11.00000 -1.20000 AFIX 0 C15 1 0.393329 0.555631 0.243655 11.00000 0.04280 0.03612 = 0.04937 0.01246 0.00418 0.00624 AFIX 43 H15 2 0.322942 0.486452 0.222378 11.00000 -1.20000 AFIX 0 O2A 5 0.643155 0.879153 0.198457 11.00000 0.04454 0.04272 = 0.03601 0.01559 0.00169 0.00738 O1 5 0.476138 0.760618 0.076396 11.00000 0.06958 0.04785 = 0.03691 0.01354 -0.01048 0.00430 C11 1 0.540537 0.783719 0.154544 11.00000 0.04208 0.04073 = 0.03815 0.01011 0.00167 0.01152 C2 1 0.806972 0.977710 0.107159 11.00000 0.04194 0.04483 = 0.03271 0.01047 0.00341 0.01780 AFIX 43 H2 2 0.896525 0.932732 0.104347 11.00000 -1.20000 AFIX 0 C1 1 0.660181 0.959979 0.150415 11.00000 0.04523 0.03584 = 0.02848 0.01010 -0.00039 0.00840 C5 1 0.543775 1.110781 0.115906 11.00000 0.03871 0.03873 = 0.02835 0.00675 0.00134 0.01007 C4 1 0.696849 1.128464 0.069374 11.00000 0.04086 0.03842 = 0.03432 0.01136 0.00293 0.01137 AFIX 43 H4 2 0.710130 1.185334 0.040279 11.00000 -1.20000 AFIX 0 C3 1 0.826378 1.063962 0.065984 11.00000 0.03569 0.04984 = 0.03308 0.01236 0.01088 0.00884 AFIX 43 H3 2 0.930045 1.077412 0.035679 11.00000 -1.20000 AFIX 0 C10 1 0.524671 1.025208 0.158487 11.00000 0.03605 0.04401 = 0.01961 0.00757 0.00002 0.00598 C8 1 0.247505 1.078901 0.215478 11.00000 0.03344 0.06919 = 0.03325 0.00392 0.00469 0.00657 AFIX 43 H8 2 0.146994 1.068339 0.249066 11.00000 -1.20000 AFIX 0 C6 1 0.408614 1.178447 0.125264 11.00000 0.04225 0.04562 = 0.03974 0.00911 -0.00091 0.01585 AFIX 43 H6 2 0.418896 1.236127 0.097076 11.00000 -1.20000 AFIX 0 C7 1 0.265069 1.162511 0.173601 11.00000 0.03911 0.06326 = 0.04489 0.00449 0.00010 0.01944 AFIX 43 H7 2 0.176799 1.208746 0.178647 11.00000 -1.20000 AFIX 0 C9 1 0.373140 1.011531 0.208977 11.00000 0.03642 0.04942 = 0.03280 0.00947 -0.00088 -0.00204 AFIX 43 H9 2 0.359315 0.954984 0.238427 11.00000 -1.20000 AFIX 0 C20 1 0.047621 0.336495 0.830026 11.00000 0.04638 0.03974 = 0.04771 0.01414 0.00733 0.01361 PART 1 O3A 5 -0.002147 0.652837 0.795605 21.00000 0.03458 0.04397 = 0.04080 0.01496 0.00736 0.00922 O4A 5 0.256481 0.586768 0.776038 21.00000 0.03602 0.04025 = 0.04267 0.01416 0.00607 0.00918 C16A 1 0.204234 0.512665 0.827248 21.00000 0.04065 0.03820 = 0.03156 0.01070 0.00441 0.00912 C17A 1 0.263263 0.536838 0.919514 21.00000 0.04223 0.03955 = 0.03948 0.00642 -0.00655 0.00558 AFIX 43 H17A 2 0.335547 0.603952 0.948576 21.00000 -1.20000 AFIX 0 C18A 1 0.217214 0.461975 0.972830 21.00000 0.05971 0.05658 = 0.02720 0.01452 0.00293 0.00914 AFIX 43 H18A 2 0.255621 0.478753 1.037255 21.00000 -1.20000 AFIX 0 C19A 1 0.115079 0.364764 0.926937 21.00000 0.06229 0.04963 = 0.04697 0.01967 -0.00373 0.00969 AFIX 43 H19A 2 0.087402 0.313397 0.960873 21.00000 -1.20000 AFIX 0 C21A 1 -0.054896 0.239212 0.782951 21.00000 0.05014 0.03118 = 0.05288 0.00810 0.01482 0.00874 AFIX 43 H21A 2 -0.086214 0.187722 0.816335 21.00000 -1.20000 AFIX 0 C22A 1 -0.110683 0.214944 0.694433 21.00000 0.04861 0.05536 = 0.05360 -0.00192 0.01242 0.00116 AFIX 43 H22A 2 -0.181703 0.147467 0.664944 21.00000 -1.20000 AFIX 0 C23A 1 -0.064580 0.289654 0.643283 21.00000 0.04437 0.04654 = 0.04666 0.00093 -0.00130 0.01268 AFIX 43 H23A 2 -0.103106 0.270784 0.578707 21.00000 -1.20000 AFIX 0 C24A 1 0.032042 0.386532 0.683156 21.00000 0.03713 0.04908 = 0.02778 0.00425 0.00568 0.01457 AFIX 43 H24A 2 0.057148 0.436497 0.647630 21.00000 -1.20000 AFIX 0 C25A 1 0.097611 0.414847 0.779483 21.00000 0.03852 0.03997 = 0.03681 0.00793 0.00482 0.00338 C26A 1 0.136629 0.650646 0.762332 21.00000 0.03242 0.03814 = 0.04151 0.00919 0.00014 0.00604 PART 2 O3B 5 -0.034619 0.633004 0.764506 -21.00000 0.03383 O4B 5 0.162299 0.529182 0.691218 -21.00000 0.03651 0.02845 = 0.03990 0.00601 0.01091 0.01336 C16B 1 0.081150 0.435968 0.714226 -21.00000 0.03229 0.03370 = 0.02929 0.00423 0.00636 0.00411 C17B 1 -0.017217 0.355103 0.642090 -21.00000 0.04856 0.03249 = 0.03341 0.00785 -0.00278 0.00577 AFIX 43 H17B 2 -0.041766 0.366029 0.582784 -21.00000 -1.20000 AFIX 0 C18B 1 -0.079458 0.255508 0.660750 -21.00000 0.05856 0.03887 = 0.02807 0.00025 0.01598 -0.01133 AFIX 43 H18B 2 -0.136961 0.195744 0.611523 -21.00000 -1.20000 AFIX 0 C19B 1 -0.058049 0.245762 0.745027 -21.00000 0.06479 0.04108 = 0.04656 0.01933 0.01418 -0.00658 AFIX 43 H19B 2 -0.109119 0.180055 0.756046 -21.00000 -1.20000 AFIX 0 C21B 1 0.065739 0.320392 0.913108 -21.00000 0.06572 0.05555 = 0.05052 0.02230 0.01578 0.01960 AFIX 43 H21B 2 0.014576 0.254514 0.923789 -21.00000 -1.20000 AFIX 0 C22B 1 0.155728 0.397376 0.979983 -21.00000 0.06809 0.06443 = 0.04283 0.02993 0.00999 0.01805 AFIX 43 H22B 2 0.165821 0.390472 1.041769 -21.00000 -1.20000 AFIX 0 C23B 1 0.238720 0.491722 0.960081 -21.00000 0.03804 0.06982 = 0.03669 0.02740 0.00086 0.00944 AFIX 43 H23B 2 0.314870 0.543575 1.007547 -21.00000 -1.20000 AFIX 0 C24B 1 0.213905 0.511019 0.876087 -21.00000 0.03382 0.04936 = 0.02514 0.00958 0.00170 0.00881 AFIX 43 H24B 2 0.263071 0.577445 0.865666 -21.00000 -1.20000 AFIX 0 C25B 1 0.108518 0.425380 0.802539 -21.00000 0.03105 0.02492 = 0.03057 0.00347 0.00554 0.02473 C26B 1 0.084400 0.620591 0.715943 -21.00000 0.03119 HKLF 4 REM iran-as10 in P -1 REM wR2 = 0.1026, GooF = S = 1.009, Restrained GooF = 0.993 for all data REM R1 = 0.0384 for 5401 Fo > 4sig(Fo) and 0.0422 for all 5735 data REM 469 parameters refined using 194 restraints END WGHT 0.0585 3.0202 REM Highest difference peak 1.392, deepest hole -1.161, 1-sigma level 0.148 Q1 1 0.6998 0.6983 0.4605 11.00000 0.05 1.39 Q2 1 0.7281 0.8008 0.5931 11.00000 0.05 1.37 Q3 1 0.8279 0.7628 0.5327 11.00000 0.05 1.15 Q4 1 0.4210 0.8990 0.2446 11.00000 0.05 0.91 Q5 1 0.5982 0.7435 0.5213 11.00000 0.05 0.89 Q6 1 0.7940 0.9883 0.5823 11.00000 0.05 0.89 Q7 1 0.6516 0.9234 0.5154 11.00000 0.05 0.81 Q8 1 0.6688 0.5765 0.5390 11.00000 0.05 0.80 Q9 1 0.7366 0.5394 0.4972 11.00000 0.05 0.79 Q10 1 0.4419 0.7396 0.4645 11.00000 0.05 0.76 Q11 1 0.3440 0.7647 0.1013 11.00000 0.05 0.76 Q12 1 0.0314 0.1674 0.4944 11.00000 0.05 0.71 Q13 1 0.8806 0.8969 0.5048 11.00000 0.05 0.68 Q14 1 0.5187 0.8642 0.5010 11.00000 0.05 0.66 Q15 1 0.7419 0.8806 0.4541 11.00000 0.05 0.65 Q16 1 0.6457 0.7029 0.6589 11.00000 0.05 0.64 Q17 1 0.0012 0.2131 0.4783 11.00000 0.05 0.63 Q18 1 0.2920 1.2427 0.3213 11.00000 0.05 0.61 Q19 1 0.4220 0.7084 0.5326 11.00000 0.05 0.61 Q20 1 0.7688 0.7997 0.4018 11.00000 0.05 0.57 ; _shelx_res_checksum 50342 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 Hg1 Hg 0.71150(3) 0.75200(2) 0.53084(2) 0.03612(9) Uani 1 1 d . . . . . Br2 Br 0.77535(8) 0.94340(5) 0.52990(4) 0.04269(15) Uani 1 1 d . . . . . Br1 Br 0.78169(8) 0.57773(5) 0.54571(5) 0.05039(17) Uani 1 1 d . . . . . N3 N 0.4241(6) 0.7667(4) 0.6027(3) 0.0353(9) Uani 1 1 d . . . . . N4 N 0.1097(6) 0.7966(4) 0.6902(4) 0.0393(10) Uani 1 1 d . . . . . C29 C 0.3367(7) 0.8485(4) 0.5998(4) 0.0344(10) Uani 1 1 d . . . . . H29 H 0.382418 0.898994 0.568037 0.041 Uiso 1 1 calc R U . . . C27 C 0.2013(8) 0.7160(5) 0.6948(5) 0.0482(15) Uani 1 1 d . . . . . C30 C 0.1784(7) 0.8612(4) 0.6429(4) 0.0340(10) Uani 1 1 d . . . . . H30 H 0.118079 0.919280 0.637595 0.041 Uiso 1 1 calc R U . . . C28 C 0.3569(8) 0.7009(5) 0.6515(5) 0.0454(13) Uani 1 1 d . . . . . H28 H 0.416903 0.642634 0.656711 0.054 Uiso 1 1 calc R U . . . N2 N 0.4166(7) 0.6168(4) 0.1850(4) 0.0435(10) Uani 1 1 d . . . . . N1 N 0.5642(6) 0.6874(4) 0.3692(3) 0.0380(9) Uani 1 1 d . . . . . C14 C 0.4693(7) 0.5904(5) 0.3350(5) 0.0416(12) Uani 1 1 d . . . . . H14 H 0.452689 0.543427 0.373748 0.050 Uiso 1 1 calc R U . . . C12 C 0.5175(7) 0.7137(4) 0.2194(4) 0.0382(11) Uani 1 1 d . . . . . C13 C 0.5901(8) 0.7494(5) 0.3113(4) 0.0422(12) Uani 1 1 d . . . . . H13 H 0.659146 0.818998 0.333295 0.051 Uiso 1 1 calc R U . . . C15 C 0.3933(8) 0.5556(5) 0.2437(5) 0.0427(12) Uani 1 1 d . . . . . H15 H 0.322942 0.486452 0.222378 0.051 Uiso 1 1 calc R U . . . O2A O 0.6432(5) 0.8792(3) 0.1985(3) 0.0401(8) Uani 1 1 d . . . . . O1 O 0.4761(7) 0.7606(4) 0.0764(3) 0.0518(10) Uani 1 1 d . . . . . C11 C 0.5405(8) 0.7837(5) 0.1545(4) 0.0401(12) Uani 1 1 d . . . . . C2 C 0.8070(7) 0.9777(5) 0.1072(4) 0.0390(11) Uani 1 1 d . . . . . H2 H 0.896525 0.932732 0.104347 0.047 Uiso 1 1 calc R U . . . C1 C 0.6602(7) 0.9600(4) 0.1504(4) 0.0362(11) Uani 1 1 d . . . . . C5 C 0.5438(7) 1.1108(4) 0.1159(4) 0.0355(10) Uani 1 1 d . . . . . C4 C 0.6968(7) 1.1285(4) 0.0694(4) 0.0372(11) Uani 1 1 d . . . . . H4 H 0.710130 1.185334 0.040279 0.045 Uiso 1 1 calc R U . . . C3 C 0.8264(7) 1.0640(5) 0.0660(4) 0.0391(11) Uani 1 1 d . . . . . H3 H 0.930045 1.077412 0.035679 0.047 Uiso 1 1 calc R U . . . C10 C 0.5247(7) 1.0252(4) 0.1585(3) 0.0336(10) Uani 1 1 d . . . . . C8 C 0.2475(8) 1.0789(6) 0.2155(4) 0.0476(14) Uani 1 1 d . . . . . H8 H 0.146994 1.068339 0.249066 0.057 Uiso 1 1 calc R U . . . C6 C 0.4086(8) 1.1784(5) 0.1253(4) 0.0425(12) Uani 1 1 d . . . . . H6 H 0.418896 1.236127 0.097076 0.051 Uiso 1 1 calc R U . . . C7 C 0.2651(8) 1.1625(6) 0.1736(5) 0.0504(15) Uani 1 1 d . . . . . H7 H 0.176799 1.208746 0.178647 0.061 Uiso 1 1 calc R U . . . C9 C 0.3731(7) 1.0115(5) 0.2090(4) 0.0408(12) Uani 1 1 d . . . . . H9 H 0.359315 0.954984 0.238427 0.049 Uiso 1 1 calc R U . . . C20 C 0.0476(8) 0.3365(5) 0.8300(5) 0.0436(12) Uani 1 1 d . U . . . O3A O -0.0021(10) 0.6528(6) 0.7956(7) 0.0388(15) Uani 0.680(10) 1 d . U P A 1 O4A O 0.2565(7) 0.5868(5) 0.7760(4) 0.0388(15) Uani 0.680(10) 1 d . U P A 1 C16A C 0.2042(11) 0.5127(7) 0.8272(8) 0.0363(18) Uani 0.680(10) 1 d . U P A 1 C17A C 0.2633(13) 0.5368(8) 0.9195(9) 0.042(2) Uani 0.680(10) 1 d . U P A 1 H17A H 0.335547 0.603952 0.948576 0.050 Uiso 0.680(10) 1 calc R U P A 1 C18A C 0.217(3) 0.4620(13) 0.9728(10) 0.047(3) Uani 0.680(10) 1 d . U P A 1 H18A H 0.255621 0.478753 1.037255 0.057 Uiso 0.680(10) 1 calc R U P A 1 C19A C 0.1151(19) 0.3648(11) 0.9269(10) 0.052(3) Uani 0.680(10) 1 d . U P A 1 H19A H 0.087402 0.313397 0.960873 0.062 Uiso 0.680(10) 1 calc R U P A 1 C21A C -0.0549(16) 0.2392(9) 0.7830(10) 0.045(2) Uani 0.680(10) 1 d . U P A 1 H21A H -0.086214 0.187722 0.816335 0.054 Uiso 0.680(10) 1 calc R U P A 1 C22A C -0.1107(15) 0.2149(11) 0.6944(11) 0.057(3) Uani 0.680(10) 1 d . U P A 1 H22A H -0.181703 0.147467 0.664944 0.068 Uiso 0.680(10) 1 calc R U P A 1 C23A C -0.0646(19) 0.2897(13) 0.6433(10) 0.048(3) Uani 0.680(10) 1 d . U P A 1 H23A H -0.103106 0.270784 0.578707 0.058 Uiso 0.680(10) 1 calc R U P A 1 C24A C 0.0320(15) 0.3865(11) 0.6832(9) 0.039(2) Uani 0.680(10) 1 d . U P A 1 H24A H 0.057148 0.436497 0.647630 0.046 Uiso 0.680(10) 1 calc R U P A 1 C25A C 0.0976(13) 0.4148(13) 0.7795(9) 0.039(3) Uani 0.680(10) 1 d . U P A 1 C26A C 0.1366(11) 0.6506(7) 0.7623(7) 0.0378(18) Uani 0.680(10) 1 d . U P A 1 O3B O -0.035(2) 0.6330(14) 0.7645(12) 0.034(4) Uiso 0.320(10) 1 d . U P A 2 O4B O 0.1623(15) 0.5292(9) 0.6912(8) 0.035(3) Uani 0.320(10) 1 d . U P A 2 C16B C 0.081(2) 0.4360(17) 0.7142(16) 0.033(3) Uani 0.320(10) 1 d . U P A 2 C17B C -0.017(3) 0.355(2) 0.6421(18) 0.039(4) Uani 0.320(10) 1 d . U P A 2 H17B H -0.041766 0.366029 0.582784 0.046 Uiso 0.320(10) 1 calc R U P A 2 C18B C -0.079(4) 0.256(3) 0.6608(18) 0.045(6) Uani 0.320(10) 1 d . U P A 2 H18B H -0.136961 0.195744 0.611523 0.054 Uiso 0.320(10) 1 calc R U P A 2 C19B C -0.058(4) 0.246(2) 0.745(2) 0.050(6) Uani 0.320(10) 1 d . U P A 2 H19B H -0.109119 0.180055 0.756046 0.061 Uiso 0.320(10) 1 calc R U P A 2 C21B C 0.066(4) 0.320(3) 0.913(2) 0.055(5) Uani 0.320(10) 1 d . U P A 2 H21B H 0.014576 0.254514 0.923789 0.066 Uiso 0.320(10) 1 calc R U P A 2 C22B C 0.156(4) 0.397(2) 0.9800(19) 0.055(5) Uani 0.320(10) 1 d . U P A 2 H22B H 0.165821 0.390472 1.041769 0.065 Uiso 0.320(10) 1 calc R U P A 2 C23B C 0.239(5) 0.492(3) 0.960(2) 0.046(6) Uani 0.320(10) 1 d . U P A 2 H23B H 0.314870 0.543575 1.007547 0.055 Uiso 0.320(10) 1 calc R U P A 2 C24B C 0.214(3) 0.5110(18) 0.876(2) 0.036(4) Uani 0.320(10) 1 d . U P A 2 H24B H 0.263071 0.577445 0.865666 0.043 Uiso 0.320(10) 1 calc R U P A 2 C25B C 0.109(3) 0.425(2) 0.8025(19) 0.028(4) Uani 0.320(10) 1 d . U P A 2 C26B C 0.084(2) 0.6206(14) 0.7159(14) 0.031(3) Uiso 0.320(10) 1 d . U P A 2 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 Hg1 0.03489(13) 0.04126(14) 0.03724(14) 0.01793(10) 0.00505(8) 0.00834(8) Br2 0.0416(3) 0.0428(3) 0.0481(3) 0.0211(3) 0.0042(2) 0.0036(2) Br1 0.0469(3) 0.0499(3) 0.0666(4) 0.0338(3) 0.0055(3) 0.0121(3) N3 0.036(2) 0.037(2) 0.033(2) 0.0101(18) 0.0039(17) 0.0046(17) N4 0.034(2) 0.040(2) 0.044(3) 0.012(2) 0.0063(19) 0.0071(18) C29 0.034(2) 0.039(3) 0.032(2) 0.013(2) 0.0036(19) 0.0053(19) C27 0.043(3) 0.046(3) 0.068(4) 0.029(3) 0.024(3) 0.018(2) C30 0.032(2) 0.038(3) 0.034(3) 0.011(2) 0.0002(19) 0.0083(19) C28 0.045(3) 0.042(3) 0.054(4) 0.018(3) 0.016(3) 0.015(2) N2 0.051(3) 0.038(2) 0.042(3) 0.011(2) 0.001(2) 0.010(2) N1 0.039(2) 0.044(2) 0.034(2) 0.0161(19) 0.0024(18) 0.0075(18) C14 0.040(3) 0.038(3) 0.053(3) 0.020(2) 0.010(2) 0.011(2) C12 0.040(3) 0.036(3) 0.040(3) 0.010(2) 0.004(2) 0.012(2) C13 0.045(3) 0.042(3) 0.042(3) 0.016(2) -0.002(2) 0.006(2) C15 0.043(3) 0.036(3) 0.049(3) 0.012(2) 0.004(2) 0.006(2) O2A 0.045(2) 0.043(2) 0.036(2) 0.0156(16) 0.0017(16) 0.0074(16) O1 0.070(3) 0.048(2) 0.037(2) 0.0135(18) -0.010(2) 0.004(2) C11 0.042(3) 0.041(3) 0.038(3) 0.010(2) 0.002(2) 0.012(2) C2 0.042(3) 0.045(3) 0.033(3) 0.010(2) 0.003(2) 0.018(2) C1 0.045(3) 0.036(3) 0.028(2) 0.010(2) 0.000(2) 0.008(2) C5 0.039(3) 0.039(3) 0.028(2) 0.007(2) 0.001(2) 0.010(2) C4 0.041(3) 0.038(3) 0.034(3) 0.011(2) 0.003(2) 0.011(2) C3 0.036(3) 0.050(3) 0.033(3) 0.012(2) 0.011(2) 0.009(2) C10 0.036(2) 0.044(3) 0.020(2) 0.008(2) 0.0000(18) 0.006(2) C8 0.033(3) 0.069(4) 0.033(3) 0.004(3) 0.005(2) 0.007(3) C6 0.042(3) 0.046(3) 0.040(3) 0.009(2) -0.001(2) 0.016(2) C7 0.039(3) 0.063(4) 0.045(3) 0.004(3) 0.000(2) 0.019(3) C9 0.036(3) 0.049(3) 0.033(3) 0.009(2) -0.001(2) -0.002(2) C20 0.046(3) 0.040(3) 0.048(3) 0.014(2) 0.007(2) 0.014(2) O3A 0.035(3) 0.044(4) 0.041(4) 0.015(3) 0.007(3) 0.009(3) O4A 0.036(3) 0.040(3) 0.043(3) 0.014(2) 0.006(2) 0.009(2) C16A 0.041(4) 0.038(4) 0.032(5) 0.011(4) 0.004(4) 0.009(3) C17A 0.042(5) 0.040(5) 0.039(5) 0.006(4) -0.007(4) 0.006(4) C18A 0.060(8) 0.057(8) 0.027(5) 0.015(4) 0.003(5) 0.009(6) C19A 0.062(8) 0.050(7) 0.047(6) 0.020(6) -0.004(5) 0.010(5) C21A 0.050(5) 0.031(4) 0.053(6) 0.008(4) 0.015(5) 0.009(3) C22A 0.049(6) 0.055(6) 0.054(6) -0.002(5) 0.012(5) 0.001(5) C23A 0.044(6) 0.047(8) 0.047(6) 0.001(4) -0.001(5) 0.013(6) C24A 0.037(6) 0.049(6) 0.028(5) 0.004(5) 0.006(4) 0.015(5) C25A 0.039(6) 0.040(5) 0.037(6) 0.008(4) 0.005(4) 0.003(4) C26A 0.032(4) 0.038(4) 0.042(5) 0.009(4) 0.000(4) 0.006(3) O4B 0.037(6) 0.028(5) 0.040(6) 0.006(5) 0.011(5) 0.013(4) C16B 0.032(9) 0.034(9) 0.029(8) 0.004(7) 0.006(7) 0.004(7) C17B 0.049(11) 0.032(10) 0.033(9) 0.008(8) -0.003(8) 0.006(8) C18B 0.059(12) 0.039(12) 0.028(8) 0.000(8) 0.016(8) -0.011(11) C19B 0.065(14) 0.041(10) 0.047(11) 0.019(9) 0.014(12) -0.007(8) C21B 0.066(15) 0.056(13) 0.051(9) 0.022(9) 0.016(9) 0.020(10) C22B 0.068(14) 0.064(14) 0.043(9) 0.030(9) 0.010(9) 0.018(11) C23B 0.038(12) 0.070(15) 0.037(10) 0.027(10) 0.001(9) 0.009(10) C24B 0.034(9) 0.049(9) 0.025(10) 0.010(8) 0.002(8) 0.009(6) C25B 0.031(10) 0.025(7) 0.031(8) 0.003(6) 0.006(6) 0.025(6) 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' Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Hg Hg -4.2923 7.6849 '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' N N 0.0311 0.0180 '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 Br1 Hg1 Br2 155.67(2) . . ? Br1 Hg1 N3 102.70(11) . . ? Br2 Hg1 N3 97.06(10) . . ? Br1 Hg1 N1 99.35(11) . . ? Br2 Hg1 N1 94.28(11) . . ? N3 Hg1 N1 91.05(15) . . ? C29 N3 C28 116.7(5) . . ? C29 N3 Hg1 119.8(3) . . ? C28 N3 Hg1 123.2(4) . . ? C30 N4 C27 115.5(5) . . ? N3 C29 C30 121.0(5) . . ? N3 C29 H29 119.5 . . ? C30 C29 H29 119.5 . . ? N4 C27 C28 122.5(5) . . ? N4 C27 C26B 111.7(8) . . ? C28 C27 C26B 121.5(8) . . ? N4 C27 C26A 115.8(5) . . ? C28 C27 C26A 121.2(6) . . ? N4 C30 C29 122.9(5) . . ? N4 C30 H30 118.5 . . ? C29 C30 H30 118.5 . . ? N3 C28 C27 121.2(5) . . ? N3 C28 H28 119.4 . . ? C27 C28 H28 119.4 . . ? C15 N2 C12 116.2(5) . . ? C14 N1 C13 117.3(5) . . ? C14 N1 Hg1 123.1(4) . . ? C13 N1 Hg1 119.4(4) . . ? N1 C14 C15 121.7(5) . . ? N1 C14 H14 119.2 . . ? C15 C14 H14 119.2 . . ? N2 C12 C13 122.0(5) . . ? N2 C12 C11 116.3(5) . . ? C13 C12 C11 121.6(5) . . ? N1 C13 C12 121.0(6) . . ? N1 C13 H13 119.5 . . ? C12 C13 H13 119.5 . . ? N2 C15 C14 121.8(5) . . ? N2 C15 H15 119.1 . . ? C14 C15 H15 119.1 . . ? C11 O2A C1 116.9(4) . . ? O1 C11 O2A 124.5(5) . . ? O1 C11 C12 125.4(6) . . ? O2A C11 C12 110.0(5) . . ? C1 C2 C3 119.2(5) . . ? C1 C2 H2 120.4 . . ? C3 C2 H2 120.4 . . ? C2 C1 C10 123.0(5) . . ? C2 C1 O2A 120.2(5) . . ? C10 C1 O2A 116.5(5) . . ? C4 C5 C10 119.4(5) . . ? C4 C5 C6 122.6(5) . . ? C10 C5 C6 117.9(5) . . ? C3 C4 C5 120.3(5) . . ? C3 C4 H4 119.9 . . ? C5 C4 H4 119.9 . . ? C4 C3 C2 120.5(5) . . ? C4 C3 H3 119.7 . . ? C2 C3 H3 119.7 . . ? C1 C10 C5 117.6(5) . . ? C1 C10 C9 123.6(5) . . ? C5 C10 C9 118.8(5) . . ? C9 C8 C7 120.8(6) . . ? C9 C8 H8 119.6 . . ? C7 C8 H8 119.6 . . ? C7 C6 C5 121.7(6) . . ? C7 C6 H6 119.2 . . ? C5 C6 H6 119.2 . . ? C6 C7 C8 120.1(6) . . ? C6 C7 H7 119.9 . . ? C8 C7 H7 119.9 . . ? C8 C9 C10 120.7(6) . . ? C8 C9 H9 119.6 . . ? C10 C9 H9 119.6 . . ? C21B C20 C25B 129.1(19) . . ? C21A C20 C25A 118.9(9) . . ? C21A C20 C19A 124.4(9) . . ? C25A C20 C19A 116.6(9) . . ? C21B C20 C19B 120.7(18) . . ? C25B C20 C19B 110.2(15) . . ? C26A O4A C16A 116.5(6) . . ? C17A C16A C25A 122.8(10) . . ? C17A C16A O4A 119.2(9) . . ? C25A C16A O4A 117.9(11) . . ? C16A C17A C18A 120.7(11) . . ? C16A C17A H17A 119.6 . . ? C18A C17A H17A 119.6 . . ? C19A C18A C17A 117.4(12) . . ? C19A C18A H18A 121.3 . . ? C17A C18A H18A 121.3 . . ? C18A C19A C20 123.7(12) . . ? C18A C19A H19A 118.1 . . ? C20 C19A H19A 118.1 . . ? C22A C21A C20 123.0(12) . . ? C22A C21A H21A 118.5 . . ? C20 C21A H21A 118.5 . . ? C21A C22A C23A 119.5(12) . . ? C21A C22A H22A 120.2 . . ? C23A C22A H22A 120.2 . . ? C24A C23A C22A 121.8(12) . . ? C24A C23A H23A 119.1 . . ? C22A C23A H23A 119.1 . . ? C23A C24A C25A 120.0(12) . . ? C23A C24A H24A 120.0 . . ? C25A C24A H24A 120.0 . . ? C16A C25A C24A 124.7(15) . . ? C16A C25A C20 118.6(10) . . ? C24A C25A C20 116.7(12) . . ? O3A C26A O4A 124.4(8) . . ? O3A C26A C27 124.6(7) . . ? O4A C26A C27 111.0(6) . . ? C26B O4B C16B 117.7(12) . . ? C17B C16B C25B 123(2) . . ? C17B C16B O4B 117(2) . . ? C25B C16B O4B 120(2) . . ? C16B C17B C18B 117(2) . . ? C16B C17B H17B 121.4 . . ? C18B C17B H17B 121.4 . . ? C19B C18B C17B 120(3) . . ? C19B C18B H18B 119.8 . . ? C17B C18B H18B 119.8 . . ? C18B C19B C20 124(2) . . ? C18B C19B H19B 118.0 . . ? C20 C19B H19B 118.0 . . ? C20 C21B C22B 118(3) . . ? C20 C21B H21B 121.0 . . ? C22B C21B H21B 121.0 . . ? C21B C22B C23B 119(3) . . ? C21B C22B H22B 120.3 . . ? C23B C22B H22B 120.3 . . ? C24B C23B C22B 123(3) . . ? C24B C23B H23B 118.7 . . ? C22B C23B H23B 118.7 . . ? C23B C24B C25B 117(3) . . ? C23B C24B H24B 121.5 . . ? C25B C24B H24B 121.5 . . ? C16B C25B C20 125(2) . . ? C16B C25B C24B 121(3) . . ? C20 C25B C24B 114(2) . . ? O3B C26B O4B 124.8(16) . . ? O3B C26B C27 123.3(15) . . ? O4B C26B C27 110.1(12) . . ? 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 Hg1 Br1 2.4450(6) . ? Hg1 Br2 2.4630(6) . ? Hg1 N3 2.491(4) . ? Hg1 N1 2.498(5) . ? N3 C29 1.331(7) . ? N3 C28 1.335(8) . ? N4 C30 1.311(7) . ? N4 C27 1.343(8) . ? C29 C30 1.399(7) . ? C29 H29 0.9500 . ? C27 C28 1.385(8) . ? C27 C26B 1.548(17) . ? C27 C26A 1.543(10) . ? C30 H30 0.9500 . ? C28 H28 0.9500 . ? N2 C15 1.335(8) . ? N2 C12 1.344(8) . ? N1 C14 1.324(8) . ? N1 C13 1.338(7) . ? C14 C15 1.390(9) . ? C14 H14 0.9500 . ? C12 C13 1.388(8) . ? C12 C11 1.500(8) . ? C13 H13 0.9500 . ? C15 H15 0.9500 . ? O2A C11 1.358(7) . ? O2A C1 1.419(6) . ? O1 C11 1.192(7) . ? C2 C1 1.344(8) . ? C2 C3 1.411(8) . ? C2 H2 0.9500 . ? C1 C10 1.408(8) . ? C5 C4 1.412(8) . ? C5 C10 1.417(8) . ? C5 C6 1.425(8) . ? C4 C3 1.370(8) . ? C4 H4 0.9500 . ? C3 H3 0.9500 . ? C10 C9 1.426(8) . ? C8 C9 1.367(9) . ? C8 C7 1.387(10) . ? C8 H8 0.9500 . ? C6 C7 1.362(9) . ? C6 H6 0.9500 . ? C7 H7 0.9500 . ? C9 H9 0.9500 . ? C20 C21B 1.32(3) . ? C20 C25B 1.36(3) . ? C20 C21A 1.384(13) . ? C20 C25A 1.446(19) . ? C20 C19A 1.447(16) . ? C20 C19B 1.58(4) . ? O3A C26A 1.191(11) . ? O4A C26A 1.361(10) . ? O4A C16A 1.413(11) . ? C16A C17A 1.369(14) . ? C16A C25A 1.406(17) . ? C17A C18A 1.435(16) . ? C17A H17A 0.9500 . ? C18A C19A 1.38(2) . ? C18A H18A 0.9500 . ? C19A H19A 0.9500 . ? C21A C22A 1.31(2) . ? C21A H21A 0.9500 . ? C22A C23A 1.41(2) . ? C22A H22A 0.9500 . ? C23A C24A 1.339(18) . ? C23A H23A 0.9500 . ? C24A C25A 1.434(17) . ? C24A H24A 0.9500 . ? O3B C26B 1.18(2) . ? O4B C26B 1.350(19) . ? O4B C16B 1.42(2) . ? C16B C17B 1.39(3) . ? C16B C25B 1.37(3) . ? C17B C18B 1.42(3) . ? C17B H17B 0.9500 . ? C18B C19B 1.30(4) . ? C18B H18B 0.9500 . ? C19B H19B 0.9500 . ? C21B C22B 1.30(4) . ? C21B H21B 0.9500 . ? C22B C23B 1.42(4) . ? C22B H22B 0.9500 . ? C23B C24B 1.35(4) . ? C23B H23B 0.9500 . ? C24B C25B 1.46(4) . ? C24B H24B 0.9500 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C28 N3 C29 C30 -2.6(8) . . . . ? Hg1 N3 C29 C30 -177.4(4) . . . . ? C30 N4 C27 C28 -0.8(10) . . . . ? C30 N4 C27 C26B -157.9(10) . . . . ? C30 N4 C27 C26A 171.1(6) . . . . ? C27 N4 C30 C29 -0.2(9) . . . . ? N3 C29 C30 N4 2.0(9) . . . . ? C29 N3 C28 C27 1.6(9) . . . . ? Hg1 N3 C28 C27 176.3(5) . . . . ? N4 C27 C28 N3 0.1(11) . . . . ? C26B C27 C28 N3 155.0(11) . . . . ? C26A C27 C28 N3 -171.4(7) . . . . ? C13 N1 C14 C15 -2.5(8) . . . . ? Hg1 N1 C14 C15 -178.0(4) . . . . ? C15 N2 C12 C13 -1.5(8) . . . . ? C15 N2 C12 C11 -178.6(5) . . . . ? C14 N1 C13 C12 1.0(8) . . . . ? Hg1 N1 C13 C12 176.7(4) . . . . ? N2 C12 C13 N1 1.0(9) . . . . ? C11 C12 C13 N1 178.0(5) . . . . ? C12 N2 C15 C14 0.0(8) . . . . ? N1 C14 C15 N2 2.1(9) . . . . ? C1 O2A C11 O1 6.1(8) . . . . ? C1 O2A C11 C12 -172.6(4) . . . . ? N2 C12 C11 O1 0.6(9) . . . . ? C13 C12 C11 O1 -176.6(6) . . . . ? N2 C12 C11 O2A 179.3(5) . . . . ? C13 C12 C11 O2A 2.1(7) . . . . ? C3 C2 C1 C10 -1.3(9) . . . . ? C3 C2 C1 O2A -175.2(5) . . . . ? C11 O2A C1 C2 -103.6(6) . . . . ? C11 O2A C1 C10 82.1(6) . . . . ? C10 C5 C4 C3 -0.5(8) . . . . ? C6 C5 C4 C3 177.1(5) . . . . ? C5 C4 C3 C2 1.3(9) . . . . ? C1 C2 C3 C4 -0.5(9) . . . . ? C2 C1 C10 C5 2.1(8) . . . . ? O2A C1 C10 C5 176.3(5) . . . . ? C2 C1 C10 C9 -176.1(5) . . . . ? O2A C1 C10 C9 -2.0(8) . . . . ? C4 C5 C10 C1 -1.2(8) . . . . ? C6 C5 C10 C1 -178.9(5) . . . . ? C4 C5 C10 C9 177.1(5) . . . . ? C6 C5 C10 C9 -0.5(8) . . . . ? C4 C5 C6 C7 -177.4(6) . . . . ? C10 C5 C6 C7 0.2(9) . . . . ? C5 C6 C7 C8 0.1(10) . . . . ? C9 C8 C7 C6 0.0(10) . . . . ? C7 C8 C9 C10 -0.4(9) . . . . ? C1 C10 C9 C8 178.9(5) . . . . ? C5 C10 C9 C8 0.7(8) . . . . ? C26A O4A C16A C17A -102.8(10) . . . . ? C26A O4A C16A C25A 79.3(8) . . . . ? C25A C16A C17A C18A -0.3(17) . . . . ? O4A C16A C17A C18A -178.1(11) . . . . ? C16A C17A C18A C19A 1(2) . . . . ? C17A C18A C19A C20 -2(2) . . . . ? C21A C20 C19A C18A 179.9(14) . . . . ? C25A C20 C19A C18A 2.2(18) . . . . ? C25A C20 C21A C22A -0.7(15) . . . . ? C19A C20 C21A C22A -178.4(11) . . . . ? C20 C21A C22A C23A 0.6(19) . . . . ? C21A C22A C23A C24A -2(2) . . . . ? C22A C23A C24A C25A 2.6(17) . . . . ? C17A C16A C25A C24A 179.6(9) . . . . ? O4A C16A C25A C24A -2.6(10) . . . . ? C17A C16A C25A C20 0.2(10) . . . . ? O4A C16A C25A C20 178.0(7) . . . . ? C23A C24A C25A C16A 178.0(9) . . . . ? C23A C24A C25A C20 -2.6(12) . . . . ? C21A C20 C25A C16A -178.9(8) . . . . ? C19A C20 C25A C16A -1.1(10) . . . . ? C21A C20 C25A C24A 1.6(10) . . . . ? C19A C20 C25A C24A 179.5(9) . . . . ? C16A O4A C26A O3A 5.2(14) . . . . ? C16A O4A C26A C27 -172.5(7) . . . . ? N4 C27 C26A O3A 14.6(13) . . . . ? C28 C27 C26A O3A -173.4(9) . . . . ? N4 C27 C26A O4A -167.8(7) . . . . ? C28 C27 C26A O4A 4.2(11) . . . . ? C26B O4B C16B C17B 101(2) . . . . ? C26B O4B C16B C25B -82.8(17) . . . . ? C25B C16B C17B C18B -5(3) . . . . ? O4B C16B C17B C18B 172(2) . . . . ? C16B C17B C18B C19B 6(4) . . . . ? C17B C18B C19B C20 -5(5) . . . . ? C21B C20 C19B C18B -179(3) . . . . ? C25B C20 C19B C18B 1(3) . . . . ? C25B C20 C21B C22B -1(3) . . . . ? C19B C20 C21B C22B 179(2) . . . . ? C20 C21B C22B C23B -4(4) . . . . ? C21B C22B C23B C24B 7(5) . . . . ? C22B C23B C24B C25B -5(4) . . . . ? C17B C16B C25B C20 1.2(17) . . . . ? O4B C16B C25B C20 -175.1(13) . . . . ? C17B C16B C25B C24B 179.2(18) . . . . ? O4B C16B C25B C24B 2.9(15) . . . . ? C21B C20 C25B C16B -179.0(17) . . . . ? C19B C20 C25B C16B 0.7(14) . . . . ? C21B C20 C25B C24B 3(2) . . . . ? C19B C20 C25B C24B -177.5(15) . . . . ? C23B C24B C25B C16B -178(2) . . . . ? C23B C24B C25B C20 1(3) . . . . ? C16B O4B C26B O3B 9(3) . . . . ? C16B O4B C26B C27 174.0(15) . . . . ? N4 C27 C26B O3B -34(2) . . . . ? C28 C27 C26B O3B 168.5(16) . . . . ? N4 C27 C26B O4B 160.7(12) . . . . ? C28 C27 C26B O4B 3(2) . . . . ?