#------------------------------------------------------------------------------ #$Date: 2021-11-22 12:12:55 +0200 (Mon, 22 Nov 2021) $ #$Revision: 270798 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/53/1565343.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_1565343 loop_ _publ_author_name 'Godde, B\'erang\`ere' 'Ferlay, Sylvie' 'Kyritsakas, Nathalie' 'Hosseini, Mir Wais' 'Jouaiti, Abdelaziz' _publ_section_title ; Variations around 1D coordination polymers built from the triarylamine scaffold and Hg(II) or Cd(II) ; _journal_name_full 'Inorganica Chimica Acta' _journal_page_first 119427 _journal_paper_doi 10.1016/j.ica.2020.119427 _journal_volume 503 _journal_year 2020 _chemical_formula_sum 'C104 H74 Cd2 Cl6 I4 N8' _chemical_formula_weight 2380.81 _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-2014/6 _cell_angle_alpha 104.522(5) _cell_angle_beta 99.993(4) _cell_angle_gamma 108.605(4) _cell_formula_units_Z 2 _cell_length_a 13.7385(13) _cell_length_b 21.0792(15) _cell_length_c 22.1930(17) _cell_measurement_reflns_used 150000 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 25. _cell_measurement_theta_min 2.5 _cell_volume 5666.9(8) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2014 (Sheldrick 2014)' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _diffrn_ambient_temperature 173(2) _diffrn_measured_fraction_theta_full 0.968 _diffrn_measured_fraction_theta_max 0.893 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0504 _diffrn_reflns_av_unetI/netI 0.0588 _diffrn_reflns_Laue_measured_fraction_full 0.968 _diffrn_reflns_Laue_measured_fraction_max 0.893 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_number 154884 _diffrn_reflns_point_group_measured_fraction_full 0.948 _diffrn_reflns_point_group_measured_fraction_max 0.893 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 30.000 _diffrn_reflns_theta_min 1.684 _exptl_absorpt_coefficient_mu 1.650 _exptl_absorpt_correction_T_max 0.881 _exptl_absorpt_correction_T_min 0.849 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.395 _exptl_crystal_description prism _exptl_crystal_F_000 2328 _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.080 _exptl_crystal_size_min 0.080 _refine_diff_density_max 2.161 _refine_diff_density_min -1.598 _refine_diff_density_rms 0.183 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.058 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 927 _refine_ls_number_reflns 30086 _refine_ls_number_restraints 82 _refine_ls_restrained_S_all 1.070 _refine_ls_R_factor_all 0.1453 _refine_ls_R_factor_gt 0.0952 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.003 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0838P)^2^+74.4499P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2288 _refine_ls_wR_factor_ref 0.2586 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 18676 _reflns_number_total 30086 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file 2-CdI2s4288.cif _cod_data_source_block e4288a _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_crystal_density_meas' value 'none' was changed to '?' -- the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas ; _cod_database_code 1565343 _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 0.852 _shelx_estimated_absorpt_t_max 0.879 _shelxl_version_number 2014/6 _shelx_res_file ; TITL e4288a in P-1 CELL 0.71073 13.7385 21.0792 22.1930 104.522 99.993 108.605 ZERR 2.00 0.0013 0.0015 0.0017 0.005 0.004 0.004 LATT 1 SFAC C N Cl Cd I H UNIT 208 16 12 4 8 148 OMIT -1 1 2 OMIT 0 1 4 OMIT 1 -5 1 OMIT 0 2 2 OMIT 1 -2 3 OMIT 1 0 6 OMIT 3 1 1 OMIT -4 4 3 OMIT 0 -1 2 OMIT 2 -2 3 OMIT -3 3 2 OMIT -1 -1 2 OMIT 0 1 2 L.S. 5 0 198 ACTA BOND $H FMAP 2 PLAN 10 SIZE 0.08 0.08 0.10 EADP C98 C99 C100 N8 C101 C102 EADP C86 C87 C88 C89 C90 C91 EADP C13 C14 N2 C15 C16 C17 EADP C86 C87 C87A C88 C88A C89 C90 C90A C91 C91A EADP C52 C53 C54 C55 C56 C57 C53A C54A C56A C57A EADP C92 C93 C94 C95 C96 C97 C93A C94A C96A C97A EADP C69 C70 C71 C72 C73 C74 EADP C105 Cl7 Cl8 Cl9 BIND N2 C15A BIND N2 C16A BIND C13 C14A BIND C13 C17A BIND C52 C53A BIND C52 C57A BIND C55 C56A BIND C55 C54A BIND C86 C87A BIND C86 C91A BIND C69 C70A BIND C69 C74A BIND C72 C71A BIND C72 C73A FREE C16 C16A FREE C16 C17A FREE C17 C16A FREE C14 C15A FREE C15 C14A FREE C17 C17A FREE C14 C14A FREE C15 C15A FREE C56A C54 FREE C54A C54 FREE C53A C53 FREE C56 C56A FREE C56 C54A FREE C57 C53A FREE C57A C53 FREE C57 C57A FREE C70 C71A FREE C71 C70A FREE C70 C70A FREE C73 C74A FREE C74 C73A FREE C74 C74A FREE C73 C73A FREE C71 C71A FREE C93 C94A FREE C94 C93A FREE C87 C91A FREE C93 C93A FREE C94 C94A FREE C91 C91A FREE C90 C90A FREE C88 C90A FREE C87 C87A FREE C90 C88A FREE C91 C87A FREE C88 C88A FREE C96 C97A FREE C97 C96A FREE C97 C97A FREE C96 C96A FREE H71 C71A FREE H97 C97A FREE H96 C96A FREE C96 H96A FREE C87A C88 FREE C57 C56A FREE H97A C97 FREE C71 H71A DFIX 1.74 0.02 C105 CL7 C105 CL8 C105 CL9 DFIX 2.54 0.02 CL7 CL8 CL7 CL9 CL8 CL9 DFIX 1.74 0.02 C103 CL1 C103 CL2 C103 CL3 DFIX 2.54 0.02 CL2 CL1 CL1 CL3 CL3 CL2 DFIX 1.39 0.02 C86 C91A C91A C90A C90A C89 DFIX 1.39 0.02 C86 C87A C87A C88A C88A C89 DFIX 1.39 0.02 C52 C53A C53A C54A C54A C55 DFIX 1.39 0.02 C55 C56A C56A C57A C57A C52 DFIX 1.39 0.02 C13 C14A C14A C15A C15A N2 DFIX 1.39 0.02 N2 C16A C16A C17A C17A C13 DFIX 2.40 0.02 C86 C88A C87A C89 C88A C90A DFIX 2.40 0.02 C89 C91A C90A C86 DFIX 2.40 0.02 C55 C57A C56A C52 C57A C53A DFIX 2.40 0.02 C52 C54A C53A C55 DFIX 2.40 0.02 N2 C14A C15A C13 C14A C17A DFIX 2.40 0.02 C13 C16A C17A N2 DFIX 1.39 0.02 C92 C93A C93A C94A C94A C95 DFIX 1.39 0.02 C95 C96A C96A C97A C97A C92 DFIX 2.40 0.02 C92 C96A C97A C95 C96A C94A DFIX 2.40 0.02 C95 C93A C94A C92 DFIX 1.39 0.02 C69 C70A C70A C71A C71A C72 DFIX 1.39 0.02 C72 C73A C73A C74A C74A C69 DFIX 2.40 0.02 C69 C73A C74A C72 C73A C71A DFIX 2.40 0.02 C72 C70A C71A C69 FLAT 0.1 C86 C91A C90A C89 C88A C87A FLAT 0.1 C53A C54A C55 C56A C57A C52 FLAT 0.1 C92 C93A C94A C95 C96A C97A FLAT 0.1 C69 C70A C71A C72 C73A C74A FLAT 0.1 N2 C13 C14A C15A C16A C17A TEMP -100.000 ABIN WGHT 0.083800 74.449905 FVAR 0.04111 PART 1 CD1 4 1.004038 -0.295165 -0.243247 11.00000 0.05499 0.02895 = 0.03962 0.01685 0.02791 0.02199 CD2 4 0.511963 0.704239 0.259648 11.00000 0.03532 0.03239 = 0.03284 0.01575 0.01910 0.01635 I1 5 1.189894 -0.278639 -0.159811 11.00000 0.05030 0.06537 = 0.05890 0.02012 0.02839 0.02927 N1 2 1.012014 0.423746 -0.253362 11.00000 0.03981 0.03508 = 0.03818 0.02266 0.02737 0.02194 C1 1 1.004301 0.354353 -0.256831 11.00000 0.03279 0.03456 = 0.03672 0.02122 0.02314 0.01837 C2 1 1.078925 0.327655 -0.276982 11.00000 0.03446 0.03482 = 0.06536 0.02876 0.03110 0.01654 AFIX 43 H2 6 1.136170 0.356600 -0.288688 11.00000 -1.20000 AFIX 0 C3 1 1.070003 0.259766 -0.279967 11.00000 0.04680 0.03811 = 0.06868 0.03030 0.03902 0.02680 AFIX 43 H3 6 1.118726 0.241816 -0.296468 11.00000 -1.20000 AFIX 0 C4 1 0.991481 0.216734 -0.259448 11.00000 0.04438 0.03212 = 0.06141 0.02543 0.02930 0.02273 C5 1 0.918175 0.244698 -0.238352 11.00000 0.03826 0.03056 = 0.06975 0.03075 0.03591 0.01559 AFIX 43 H5 6 0.863338 0.217013 -0.224116 11.00000 -1.20000 AFIX 0 C6 1 0.924336 0.311342 -0.237931 11.00000 0.03471 0.03159 = 0.04804 0.01954 0.03001 0.02191 AFIX 43 H6 6 0.872625 0.328177 -0.224386 11.00000 -1.20000 AFIX 66 C7 1 0.987424 0.145595 -0.256569 11.00000 0.05143 0.02663 = 0.06327 0.02339 0.03751 0.02478 C8 1 1.038585 0.111074 -0.293783 11.00000 0.13119 0.05337 = 0.13993 0.06102 0.10867 0.06235 AFIX 43 H8 6 1.074327 0.132195 -0.321000 11.00000 -1.20000 AFIX 65 C9 1 1.037449 0.045650 -0.291175 11.00000 0.13843 0.08029 = 0.16229 0.08775 0.11710 0.08805 AFIX 43 H9 6 1.072415 0.022056 -0.316610 11.00000 -1.20000 AFIX 65 C10 1 0.985152 0.014746 -0.251353 11.00000 0.05490 0.02601 = 0.07047 0.02186 0.03057 0.01824 C11 1 0.933991 0.049266 -0.214138 11.00000 0.09504 0.06486 = 0.18257 0.08221 0.09409 0.04795 AFIX 43 H11 6 0.898248 0.028145 -0.186921 11.00000 -1.20000 AFIX 65 C12 1 0.935126 0.114690 -0.216745 11.00000 0.08509 0.04947 = 0.13685 0.05157 0.07500 0.04025 AFIX 43 H12 6 0.900159 0.138283 -0.191311 11.00000 -1.20000 AFIX 0 I2 5 0.822565 -0.399422 -0.331076 11.00000 0.06112 0.04346 = 0.04120 0.01141 0.01969 0.02030 AFIX 66 C13 1 0.985482 -0.057345 -0.248924 11.00000 0.05202 0.02870 = 0.04005 0.01608 0.01538 0.02285 C14 1 0.966929 -0.110945 -0.305990 10.50000 0.05202 0.02870 = 0.04005 0.01608 0.01538 0.02285 AFIX 43 H14 6 0.950826 -0.103677 -0.346503 10.50000 -1.20000 AFIX 65 C15 1 0.971936 -0.175180 -0.303779 10.50000 0.05202 0.02870 = 0.04005 0.01608 0.01538 0.02285 AFIX 43 H15 6 0.959256 -0.211813 -0.342782 10.50000 -1.20000 AFIX 65 N2 2 0.995497 -0.185814 -0.244502 11.00000 0.05202 0.02870 = 0.04005 0.01608 0.01538 0.02285 C16 1 1.014051 -0.132214 -0.187435 10.50000 0.05202 0.02870 = 0.04005 0.01608 0.01538 0.02285 AFIX 43 H16 6 1.030153 -0.139483 -0.146922 10.50000 -1.20000 AFIX 65 C17 1 1.009044 -0.067979 -0.189645 10.50000 0.05202 0.02870 = 0.04005 0.01608 0.01538 0.02285 AFIX 43 H17 6 1.021725 -0.031346 -0.150642 10.50000 -1.20000 AFIX 0 C14A 1 0.902844 -0.121232 -0.287549 10.50000 0.08223 AFIX 43 H14A 6 0.841498 -0.121135 -0.314879 10.50000 -1.20000 AFIX 0 C15A 1 0.910425 -0.185550 -0.285988 10.50000 0.11094 AFIX 43 H15A 6 0.855974 -0.229080 -0.313993 10.50000 -1.20000 AFIX 0 C16A 1 1.076004 -0.124485 -0.208335 10.50000 0.10713 AFIX 43 H16A 6 1.136240 -0.125522 -0.180753 10.50000 -1.20000 AFIX 0 C17A 1 1.073939 -0.059277 -0.210005 10.50000 0.12631 AFIX 43 H17A 6 1.132709 -0.016610 -0.184662 10.50000 -1.20000 AFIX 0 C18 1 1.056721 0.456231 -0.297127 11.00000 0.03618 0.03070 = 0.03170 0.01735 0.01855 0.01487 C19 1 1.037962 0.417131 -0.360938 11.00000 0.04882 0.03071 = 0.03276 0.00939 0.02257 0.01327 AFIX 43 H19 6 0.994523 0.368003 -0.376613 11.00000 -1.20000 AFIX 0 C20 1 1.082135 0.449293 -0.401752 11.00000 0.05587 0.03498 = 0.03644 0.01286 0.02895 0.01988 AFIX 43 H20 6 1.069913 0.421294 -0.445230 11.00000 -1.20000 AFIX 0 C21 1 1.144409 0.521682 -0.381729 11.00000 0.03196 0.03641 = 0.03049 0.01468 0.01865 0.01094 C22 1 1.160154 0.560884 -0.318019 11.00000 0.04717 0.02980 = 0.03205 0.01129 0.01904 0.00456 AFIX 43 H22 6 1.201463 0.610345 -0.302820 11.00000 -1.20000 AFIX 0 C23 1 1.115950 0.528593 -0.275558 11.00000 0.04386 0.03376 = 0.02534 0.01212 0.02040 0.00985 AFIX 43 H23 6 1.126614 0.556259 -0.232203 11.00000 -1.20000 AFIX 0 C24 1 1.192925 0.554682 -0.426659 11.00000 0.04739 0.04095 = 0.03020 0.01892 0.02615 0.01530 C25 1 1.140739 0.527453 -0.493596 11.00000 0.04314 0.04535 = 0.03051 0.01628 0.01840 0.01240 AFIX 43 H25 6 1.073997 0.488438 -0.509795 11.00000 -1.20000 AFIX 0 C26 1 1.187002 0.557746 -0.536182 11.00000 0.05587 0.04381 = 0.02697 0.01228 0.02178 0.02178 AFIX 43 H26 6 1.150957 0.538842 -0.581133 11.00000 -1.20000 AFIX 0 C27 1 1.283352 0.614201 -0.514476 11.00000 0.04083 0.04907 = 0.02651 0.02135 0.01955 0.01492 C28 1 1.331494 0.643407 -0.447794 11.00000 0.05886 0.06850 = 0.04077 0.02500 0.01667 -0.01037 AFIX 43 H28 6 1.395900 0.684294 -0.431149 11.00000 -1.20000 AFIX 0 C29 1 1.285722 0.613001 -0.405779 11.00000 0.05780 0.05389 = 0.02594 0.01509 0.01124 -0.00751 AFIX 43 H29 6 1.320356 0.633599 -0.360656 11.00000 -1.20000 AFIX 66 C30 1 1.333143 0.643762 -0.561964 11.00000 0.05017 0.05111 = 0.03362 0.02360 0.02348 0.02243 C31 1 1.269484 0.642318 -0.618685 11.00000 0.05340 0.09783 = 0.05147 0.04632 0.03788 0.04589 AFIX 43 H31 6 1.194021 0.625340 -0.626554 11.00000 -1.20000 AFIX 65 C32 1 1.316240 0.665716 -0.663891 11.00000 0.04925 0.08964 = 0.05259 0.04655 0.03520 0.04415 AFIX 43 H32 6 1.272732 0.664729 -0.702657 11.00000 -1.20000 AFIX 65 N3 2 1.426654 0.690558 -0.652378 11.00000 0.04487 0.04545 = 0.03547 0.02186 0.02713 0.01977 C33 1 1.490314 0.692002 -0.595658 11.00000 0.04722 0.08269 = 0.04979 0.03637 0.02076 0.00941 AFIX 43 H33 6 1.565777 0.708980 -0.587790 11.00000 -1.20000 AFIX 65 C34 1 1.443559 0.668604 -0.550451 11.00000 0.04766 0.11442 = 0.04585 0.05041 0.01627 0.00952 AFIX 43 H34 6 1.487068 0.669591 -0.511685 11.00000 -1.20000 AFIX 0 C35 1 0.974533 0.461839 -0.205723 11.00000 0.04589 0.02491 = 0.03556 0.01572 0.02559 0.01936 C36 1 1.000395 0.463315 -0.141929 11.00000 0.05870 0.05859 = 0.03337 0.02462 0.02285 0.03843 AFIX 43 H36 6 1.046924 0.441326 -0.128651 11.00000 -1.20000 AFIX 0 C37 1 0.958201 0.496849 -0.097981 11.00000 0.05982 0.04866 = 0.03067 0.01936 0.01982 0.03094 AFIX 43 H37 6 0.975128 0.496353 -0.054783 11.00000 -1.20000 AFIX 0 C38 1 0.891265 0.531687 -0.114460 11.00000 0.05640 0.02976 = 0.03217 0.01011 0.02511 0.02280 C39 1 0.871125 0.532730 -0.177420 11.00000 0.04549 0.02869 = 0.03992 0.01502 0.02492 0.02437 AFIX 43 H39 6 0.829608 0.558207 -0.189669 11.00000 -1.20000 AFIX 0 C40 1 0.909786 0.497691 -0.223022 11.00000 0.04393 0.03707 = 0.03588 0.02063 0.02135 0.02356 AFIX 43 H40 6 0.892372 0.497925 -0.266285 11.00000 -1.20000 AFIX 0 C41 1 0.843239 0.564130 -0.066334 11.00000 0.04678 0.03541 = 0.03635 0.01403 0.02572 0.02452 C42 1 0.738518 0.558828 -0.084756 11.00000 0.05347 0.05773 = 0.02768 0.01120 0.01932 0.02651 AFIX 43 H42 6 0.698741 0.535889 -0.128967 11.00000 -1.20000 AFIX 0 C43 1 0.689752 0.586233 -0.040207 11.00000 0.04134 0.05189 = 0.04370 0.01149 0.01815 0.01851 AFIX 43 H43 6 0.618479 0.583053 -0.054308 11.00000 -1.20000 AFIX 0 C44 1 0.746019 0.618108 0.024727 11.00000 0.05418 0.04502 = 0.03549 0.01607 0.02612 0.02709 C45 1 0.851571 0.624386 0.042969 11.00000 0.04935 0.04716 = 0.04138 0.01582 0.02610 0.02662 AFIX 43 H45 6 0.891156 0.647003 0.087238 11.00000 -1.20000 AFIX 0 C46 1 0.900522 0.598872 -0.001078 11.00000 0.05195 0.03927 = 0.04742 0.02037 0.03370 0.02568 AFIX 43 H46 6 0.973244 0.604842 0.012815 11.00000 -1.20000 AFIX 0 C47 1 0.691733 0.642706 0.073954 11.00000 0.05340 0.03605 = 0.03952 0.01449 0.02726 0.01809 C48 1 0.584434 0.609468 0.066800 11.00000 0.04343 0.05816 = 0.05035 -0.00106 0.02701 0.00968 AFIX 43 H48 6 0.541137 0.571358 0.028349 11.00000 -1.20000 AFIX 0 C49 1 0.538994 0.631084 0.115167 11.00000 0.04577 0.06747 = 0.05147 0.00965 0.03071 0.02013 AFIX 43 H49 6 0.464775 0.606816 0.108833 11.00000 -1.20000 AFIX 0 N4 2 0.594387 0.684185 0.170012 11.00000 0.04275 0.04336 = 0.03353 0.01369 0.02191 0.02167 C50 1 0.695626 0.719817 0.175987 11.00000 0.04782 0.08854 = 0.03761 -0.00022 0.02795 0.01359 AFIX 43 H50 6 0.735441 0.760453 0.213115 11.00000 -1.20000 AFIX 0 C51 1 0.746556 0.699474 0.129000 11.00000 0.04971 0.07355 = 0.04683 0.01075 0.03169 0.01761 AFIX 43 H51 6 0.820276 0.725671 0.135698 11.00000 -1.20000 AFIX 0 N5 2 0.496689 -0.018294 0.265193 11.00000 0.08059 0.02839 = 0.06226 0.02587 0.05816 0.02971 AFIX 66 C52 1 0.547506 -0.053654 0.224223 11.00000 0.09345 0.04954 = 0.08126 0.03108 0.07134 0.04297 C53 1 0.643773 -0.014052 0.216107 10.50000 0.09345 0.04954 = 0.08126 0.03108 0.07134 0.04297 AFIX 43 H53 6 0.678395 0.035022 0.240189 10.50000 -1.20000 AFIX 65 C54 1 0.689384 -0.046252 0.172757 10.50000 0.09345 0.04954 = 0.08126 0.03108 0.07134 0.04297 AFIX 43 H54 6 0.755179 -0.019185 0.167211 10.50000 -1.20000 AFIX 65 C55 1 0.638727 -0.118054 0.137521 11.00000 0.09345 0.04954 = 0.08126 0.03108 0.07134 0.04297 C56 1 0.542460 -0.157658 0.145636 10.50000 0.09345 0.04954 = 0.08126 0.03108 0.07134 0.04297 AFIX 43 H56 6 0.507839 -0.206731 0.121554 10.50000 -1.20000 AFIX 65 C57 1 0.496848 -0.125458 0.188986 10.50000 0.09345 0.04954 = 0.08126 0.03108 0.07134 0.04297 AFIX 43 H57 6 0.431053 -0.152525 0.194532 10.50000 -1.20000 AFIX 0 C53A 1 0.516842 -0.056990 0.157992 10.50000 0.09345 0.04954 = 0.08126 0.03108 0.07134 0.04297 AFIX 43 H53A 6 0.464170 -0.039843 0.143473 10.50000 -1.20000 AFIX 0 C54A 1 0.567180 -0.086369 0.115509 10.50000 0.09345 0.04954 = 0.08126 0.03108 0.07134 0.04297 AFIX 43 H54A 6 0.554154 -0.085385 0.072356 10.50000 -1.20000 AFIX 0 C57A 1 0.606033 -0.090091 0.239890 10.50000 0.09345 0.04954 = 0.08126 0.03108 0.07134 0.04297 AFIX 43 H57A 6 0.621503 -0.091464 0.282852 10.50000 -1.20000 AFIX 0 C56A 1 0.644467 -0.125853 0.194555 10.50000 0.09345 0.04954 = 0.08126 0.03108 0.07134 0.04297 AFIX 43 H56A 6 0.676057 -0.157090 0.205200 10.50000 -1.20000 AFIX 0 C58 1 0.683060 -0.151603 0.085935 11.00000 0.08290 0.04688 = 0.06467 0.02664 0.05432 0.03101 C59 1 0.787235 -0.139703 0.098299 11.00000 0.09959 0.11798 = 0.04548 0.02453 0.04396 0.07780 AFIX 43 H59 6 0.832319 -0.112077 0.140749 11.00000 -1.20000 AFIX 0 C60 1 0.831778 -0.166267 0.051341 11.00000 0.09422 0.10583 = 0.05505 0.01989 0.04128 0.07411 AFIX 43 H60 6 0.906751 -0.154650 0.061512 11.00000 -1.20000 AFIX 0 C61 1 0.766213 -0.210811 -0.012011 11.00000 0.06773 0.04702 = 0.05889 0.02141 0.04835 0.03694 C62 1 0.661739 -0.222700 -0.024089 11.00000 0.06154 0.07897 = 0.10534 -0.03512 0.04861 0.00188 AFIX 43 H62 6 0.615507 -0.250981 -0.066110 11.00000 -1.20000 AFIX 0 C63 1 0.619069 -0.193671 0.024963 11.00000 0.05270 0.08338 = 0.14176 -0.00066 0.06128 0.01741 AFIX 43 H63 6 0.544535 -0.203647 0.015275 11.00000 -1.20000 AFIX 0 C64 1 0.814755 -0.237126 -0.062383 11.00000 0.04769 0.03705 = 0.04238 0.01227 0.02902 0.02406 C65 1 0.909323 -0.245653 -0.047703 11.00000 0.06069 0.07991 = 0.04112 0.02672 0.02842 0.04686 AFIX 43 H65 6 0.944529 -0.236599 -0.003840 11.00000 -1.20000 AFIX 0 C66 1 0.954463 -0.267339 -0.096013 11.00000 0.05089 0.06858 = 0.04671 0.02944 0.02909 0.03408 AFIX 43 H66 6 1.020139 -0.273149 -0.084177 11.00000 -1.20000 AFIX 0 N6 2 0.910141 -0.280449 -0.158331 11.00000 0.03792 0.03671 = 0.03948 0.01418 0.01867 0.01491 C67 1 0.817950 -0.274118 -0.172408 11.00000 0.06226 0.07358 = 0.03826 0.00490 0.01355 0.04026 AFIX 43 H67 6 0.783840 -0.284887 -0.216827 11.00000 -1.20000 AFIX 0 C68 1 0.765980 -0.252872 -0.127478 11.00000 0.04541 0.07852 = 0.05217 0.00943 0.02290 0.03319 AFIX 43 H68 6 0.699019 -0.249228 -0.140918 11.00000 -1.20000 AFIX 66 C69 1 0.487116 0.046205 0.261113 11.00000 0.04509 0.02543 = 0.03940 0.01500 0.02454 0.01853 C70 1 0.502304 0.066880 0.207589 10.50000 0.04509 0.02543 = 0.03940 0.01500 0.02454 0.01853 AFIX 43 H70 6 0.513996 0.036600 0.172384 10.50000 -1.20000 AFIX 65 C71 1 0.500384 0.131858 0.205575 10.50000 0.04509 0.02543 = 0.03940 0.01500 0.02454 0.01853 AFIX 43 H71 6 0.510764 0.145988 0.168994 10.50000 -1.20000 AFIX 65 C72 1 0.483277 0.176162 0.257085 11.00000 0.04509 0.02543 = 0.03940 0.01500 0.02454 0.01853 C73 1 0.468089 0.155487 0.310609 10.50000 0.04509 0.02543 = 0.03940 0.01500 0.02454 0.01853 AFIX 43 H73 6 0.456397 0.185767 0.345813 10.50000 -1.20000 AFIX 65 C74 1 0.470009 0.090509 0.312624 10.50000 0.04509 0.02543 = 0.03940 0.01500 0.02454 0.01853 AFIX 43 H74 6 0.459629 0.076380 0.349206 10.50000 -1.20000 AFIX 0 C70A 1 0.567385 0.091849 0.242229 10.50000 0.07874 AFIX 43 H70A 6 0.624424 0.078901 0.232368 10.50000 -1.20000 AFIX 0 C71A 1 0.562812 0.155801 0.238088 10.50000 0.07988 AFIX 43 H71A 6 0.613503 0.185051 0.222462 10.50000 -1.20000 AFIX 0 C73A 1 0.399905 0.129326 0.267871 10.50000 0.08614 AFIX 43 H73A 6 0.338773 0.139933 0.272306 10.50000 -1.20000 AFIX 0 C74A 1 0.404348 0.065588 0.272417 10.50000 0.09857 AFIX 43 H74A 6 0.348461 0.034803 0.283654 10.50000 -1.20000 AFIX 0 C75 1 0.487543 0.249075 0.256316 11.00000 0.03934 0.02403 = 0.04728 0.01130 0.02045 0.01494 C76 1 0.549221 0.285196 0.222728 11.00000 0.04951 0.03349 = 0.06625 0.02083 0.03508 0.02618 AFIX 43 H76 6 0.586536 0.262936 0.198158 11.00000 -1.20000 AFIX 0 C77 1 0.557271 0.353524 0.224469 11.00000 0.04727 0.04653 = 0.05499 0.02747 0.02569 0.02438 AFIX 43 H77 6 0.601369 0.377516 0.202148 11.00000 -1.20000 AFIX 0 C78 1 0.502145 0.386040 0.258058 11.00000 0.03676 0.03681 = 0.04692 0.02098 0.01670 0.01707 C79 1 0.437670 0.349987 0.289979 11.00000 0.04710 0.03457 = 0.05046 0.02007 0.03043 0.02548 AFIX 43 H79 6 0.397134 0.371240 0.312423 11.00000 -1.20000 AFIX 0 C80 1 0.432213 0.282226 0.289180 11.00000 0.03976 0.03441 = 0.04747 0.02462 0.02253 0.01684 AFIX 43 H80 6 0.388904 0.258646 0.312086 11.00000 -1.20000 AFIX 0 C81 1 0.506671 0.458517 0.260084 11.00000 0.04469 0.03911 = 0.05144 0.02194 0.02148 0.02658 C82 1 0.601036 0.510932 0.260032 11.00000 0.04303 0.04536 = 0.07868 0.03053 0.03911 0.02731 AFIX 43 H82 6 0.664064 0.501374 0.259859 11.00000 -1.20000 AFIX 0 C83 1 0.600407 0.577282 0.260239 11.00000 0.03863 0.03674 = 0.07435 0.02665 0.03188 0.01844 AFIX 43 H83 6 0.664568 0.612568 0.260874 11.00000 -1.20000 AFIX 0 N7 2 0.515019 0.592966 0.259595 11.00000 0.04497 0.02773 = 0.05877 0.02282 0.02512 0.02133 C84 1 0.424527 0.543569 0.259786 11.00000 0.04434 0.04273 = 0.06002 0.03017 0.02594 0.02790 AFIX 43 H84 6 0.362903 0.554801 0.260223 11.00000 -1.20000 AFIX 0 C85 1 0.418972 0.475770 0.259354 11.00000 0.03941 0.03644 = 0.06753 0.03096 0.02288 0.01544 AFIX 43 H85 6 0.353514 0.441598 0.258546 11.00000 -1.20000 AFIX 66 C86 1 0.448619 -0.053444 0.306863 11.00000 0.07543 0.05724 = 0.05910 0.03559 0.04638 0.03658 C87 1 0.504802 -0.082340 0.342778 10.50000 0.07543 0.05724 = 0.05910 0.03559 0.04638 0.03658 AFIX 43 H87 6 0.573826 -0.079630 0.339214 10.50000 -1.20000 AFIX 65 C88 1 0.459993 -0.115203 0.383909 10.50000 0.07543 0.05724 = 0.05910 0.03559 0.04638 0.03658 AFIX 43 H88 6 0.498392 -0.134953 0.408455 10.50000 -1.20000 AFIX 65 C89 1 0.359000 -0.119169 0.389124 11.00000 0.07543 0.05724 = 0.05910 0.03559 0.04638 0.03658 C90 1 0.302816 -0.090273 0.353210 10.50000 0.07543 0.05724 = 0.05910 0.03559 0.04638 0.03658 AFIX 43 H90 6 0.233792 -0.092983 0.356775 10.50000 -1.20000 AFIX 65 C91 1 0.347624 -0.057410 0.312079 10.50000 0.07543 0.05724 = 0.05910 0.03559 0.04638 0.03658 AFIX 43 H91 6 0.309225 -0.037660 0.287533 10.50000 -1.20000 AFIX 0 I4 5 0.696483 0.809936 0.345364 11.00000 0.04058 0.04638 = 0.04052 0.00456 0.02016 0.01122 AFIX 66 C92 1 0.309469 -0.154317 0.435250 11.00000 0.10601 0.08905 = 0.08353 0.05804 0.06746 0.05713 C93 1 0.376912 -0.152770 0.490557 10.50000 0.10601 0.08905 = 0.08353 0.05804 0.06746 0.05713 AFIX 43 H93 6 0.452183 -0.133076 0.497795 10.50000 -1.20000 AFIX 65 C94 1 0.334221 -0.180037 0.535272 10.50000 0.10601 0.08905 = 0.08353 0.05804 0.06746 0.05713 AFIX 43 H94 6 0.380316 -0.178979 0.573072 10.50000 -1.20000 AFIX 65 C95 1 0.224088 -0.208851 0.524681 11.00000 0.10601 0.08905 = 0.08353 0.05804 0.06746 0.05713 C96 1 0.156645 -0.210399 0.469374 10.50000 0.10601 0.08905 = 0.08353 0.05804 0.06746 0.05713 AFIX 43 H96 6 0.081374 -0.230093 0.462136 10.50000 -1.20000 AFIX 65 C97 1 0.199334 -0.183133 0.424658 10.50000 0.10601 0.08905 = 0.08353 0.05804 0.06746 0.05713 AFIX 43 H97 6 0.153239 -0.184191 0.386858 10.50000 -1.20000 AFIX 0 C93A 1 0.345890 -0.110279 0.502535 10.50000 0.10601 0.08905 = 0.08353 0.05804 0.06746 0.05713 AFIX 43 H93A 6 0.402924 -0.065402 0.515888 10.50000 -1.20000 AFIX 0 C94A 1 0.298662 -0.132685 0.547839 10.50000 0.10601 0.08905 = 0.08353 0.05804 0.06746 0.05713 AFIX 43 H94A 6 0.312594 -0.101953 0.590483 10.50000 -1.20000 AFIX 0 C96A 1 0.173549 -0.235730 0.461893 10.50000 0.10601 0.08905 = 0.08353 0.05804 0.06746 0.05713 AFIX 43 H96A 6 0.107840 -0.275545 0.447031 10.50000 -1.20000 AFIX 0 C97A 1 0.214470 -0.207002 0.417221 10.50000 0.10601 0.08905 = 0.08353 0.05804 0.06746 0.05713 AFIX 43 H97A 6 0.173765 -0.225390 0.373116 10.50000 -1.20000 AFIX 0 I3 5 0.325711 0.684751 0.174987 11.00000 0.03798 0.05888 = 0.03735 0.02111 0.01856 0.02206 AFIX 66 C98 1 0.189513 -0.230397 0.580873 11.00000 0.10323 0.08230 = 0.07555 0.04659 0.05253 0.03478 C99 1 0.241379 -0.196705 0.646510 11.00000 0.10323 0.08230 = 0.07555 0.04659 0.05253 0.03478 AFIX 43 H99 6 0.307430 -0.157300 0.660202 11.00000 -1.20000 AFIX 65 C100 1 0.196601 -0.220668 0.692114 11.00000 0.10323 0.08230 = 0.07555 0.04659 0.05253 0.03478 AFIX 43 H100 6 0.232049 -0.197640 0.736974 11.00000 -1.20000 AFIX 65 N8 2 0.099958 -0.278323 0.672080 11.00000 0.10323 0.08230 = 0.07555 0.04659 0.05253 0.03478 C101 1 0.048091 -0.312016 0.606443 11.00000 0.10323 0.08230 = 0.07555 0.04659 0.05253 0.03478 AFIX 43 H101 6 -0.017960 -0.351421 0.592752 11.00000 -1.20000 AFIX 65 C102 1 0.092868 -0.288054 0.560839 11.00000 0.10323 0.08230 = 0.07555 0.04659 0.05253 0.03478 AFIX 43 H102 6 0.057419 -0.311081 0.515979 11.00000 -1.20000 AFIX 0 C103 1 0.248375 0.806037 0.088350 10.50000 0.05718 0.04973 = 0.03494 0.01550 -0.00887 0.02274 AFIX 13 H103 6 0.301989 0.792673 0.113411 10.50000 -1.20000 AFIX 0 CL1 3 0.267301 0.803528 0.015798 10.50000 0.22276 0.19944 = 0.04860 0.04413 0.04679 0.08905 CL2 3 0.124619 0.748888 0.076597 10.50000 0.05891 0.06312 = 0.11971 0.03759 -0.02156 0.01174 CL3 3 0.264586 0.890650 0.126202 10.50000 0.09520 0.05531 = 0.09734 0.00302 0.01279 0.03045 C104 1 0.278273 0.587007 0.923852 11.00000 0.08096 0.06005 = 0.06632 0.02986 0.03222 0.01787 AFIX 13 H104 6 0.220057 0.597315 0.899439 11.00000 -1.20000 AFIX 0 CL4 3 0.398586 0.656686 0.940808 11.00000 0.10636 0.12075 = 0.12629 0.04811 0.02635 -0.01762 CL5 3 0.283553 0.509312 0.875884 11.00000 0.13306 0.10796 = 0.09819 0.03707 0.06282 0.06459 CL6 3 0.250322 0.576498 0.996086 11.00000 0.10338 0.11066 = 0.05806 0.02662 0.03023 0.02048 C105 1 0.707730 0.871047 0.526044 10.50000 0.13390 0.17135 = 0.15555 0.00580 -0.00625 0.07812 AFIX 13 H105 6 0.733726 0.871512 0.486708 10.50000 -1.20000 AFIX 0 CL7 3 0.703140 0.800116 0.552976 10.50000 0.13390 0.17135 = 0.15555 0.00580 -0.00625 0.07812 CL8 3 0.581141 0.870233 0.520059 10.50000 0.13390 0.17135 = 0.15555 0.00580 -0.00625 0.07812 CL9 3 0.780117 0.940010 0.593894 10.50000 0.13390 0.17135 = 0.15555 0.00580 -0.00625 0.07812 C88A 1 0.361680 -0.154718 0.333181 10.50000 0.07543 0.05724 = 0.05910 0.03559 0.04638 0.03658 AFIX 43 H88A 6 0.333817 -0.204964 0.320736 10.50000 -1.20000 AFIX 0 C87A 1 0.402763 -0.123660 0.290651 10.50000 0.07543 0.05724 = 0.05910 0.03559 0.04638 0.03658 AFIX 43 H87A 6 0.398344 -0.152737 0.249117 10.50000 -1.20000 AFIX 0 C90A 1 0.413974 -0.040242 0.410919 10.50000 0.07543 0.05724 = 0.05910 0.03559 0.04638 0.03658 AFIX 43 H90A 6 0.419363 -0.011980 0.453032 10.50000 -1.20000 AFIX 0 C91A 1 0.457402 -0.008831 0.367869 10.50000 0.07543 0.05724 = 0.05910 0.03559 0.04638 0.03658 AFIX 43 H91A 6 0.491708 0.041151 0.379723 10.50000 -1.20000 PART AFIX 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM e4288a in P-1 REM R1 = 0.0952 for 18676 Fo > 4sig(Fo) and 0.1453 for all 30086 data REM 927 parameters refined using 82 restraints END WGHT 0.0794 74.0074 REM Highest difference peak 2.161, deepest hole -1.598, 1-sigma level 0.183 Q1 1 0.6192 0.8233 0.5758 11.00000 0.05 2.16 Q2 1 1.1994 -0.2376 -0.1616 11.00000 0.05 1.97 Q3 1 0.5600 0.7138 0.2931 11.00000 0.05 1.94 Q4 1 0.4839 0.7191 0.2339 11.00000 0.05 1.73 Q5 1 0.7995 -0.3899 -0.3628 11.00000 0.05 1.71 Q6 1 0.1047 0.7380 0.0807 11.00000 0.05 1.68 Q7 1 0.7272 0.8416 0.3353 11.00000 0.05 1.68 Q8 1 0.6571 0.8129 0.3087 11.00000 0.05 1.64 Q9 1 0.7562 0.7677 0.5349 11.00000 0.05 1.60 Q10 1 1.1602 -0.2695 -0.1925 11.00000 0.05 1.59 ; 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 Cd1 Cd 1.00404(6) -0.29516(3) -0.24325(3) 0.03646(16) Uani 1 1 d . . . A 1 Cd2 Cd 0.51196(5) 0.70424(3) 0.25965(3) 0.03028(14) Uani 1 1 d . . . A 1 I1 I 1.18989(6) -0.27864(4) -0.15981(4) 0.05453(19) Uani 1 1 d . . . A 1 N1 N 1.0120(5) 0.4237(4) -0.2534(3) 0.0313(15) Uani 1 1 d . . . A 1 C1 C 1.0043(6) 0.3544(4) -0.2568(4) 0.0295(17) Uani 1 1 d . . . A 1 C2 C 1.0789(7) 0.3277(5) -0.2770(5) 0.039(2) Uani 1 1 d . . . A 1 H2 H 1.1362 0.3566 -0.2887 0.047 Uiso 1 1 calc R U . A 1 C3 C 1.0700(7) 0.2598(5) -0.2800(5) 0.043(2) Uani 1 1 d . . . A 1 H3 H 1.1187 0.2418 -0.2965 0.051 Uiso 1 1 calc R U . A 1 C4 C 0.9915(7) 0.2167(5) -0.2594(5) 0.040(2) Uani 1 1 d . . . A 1 C5 C 0.9182(7) 0.2447(5) -0.2384(5) 0.040(2) Uani 1 1 d . . . A 1 H5 H 0.8633 0.2170 -0.2241 0.048 Uiso 1 1 calc R U . A 1 C6 C 0.9243(6) 0.3113(4) -0.2379(4) 0.0318(18) Uani 1 1 d . . . A 1 H6 H 0.8726 0.3282 -0.2244 0.038 Uiso 1 1 calc R U . A 1 C7 C 0.9874(6) 0.1456(3) -0.2566(4) 0.040(2) Uani 1 1 d G . . A 1 C8 C 1.0386(8) 0.1111(4) -0.2938(4) 0.085(5) Uani 1 1 d G . . A 1 H8 H 1.0743 0.1322 -0.3210 0.103 Uiso 1 1 calc R U . A 1 C9 C 1.0374(8) 0.0456(4) -0.2912(5) 0.095(6) Uani 1 1 d G . . A 1 H9 H 1.0724 0.0221 -0.3166 0.114 Uiso 1 1 calc R U . A 1 C10 C 0.9852(7) 0.0147(3) -0.2514(4) 0.047(2) Uani 1 1 d G . . A 1 C11 C 0.9340(7) 0.0493(4) -0.2141(4) 0.094(6) Uani 1 1 d G . . A 1 H11 H 0.8982 0.0281 -0.1869 0.112 Uiso 1 1 calc R U . A 1 C12 C 0.9351(7) 0.1147(4) -0.2167(4) 0.076(4) Uani 1 1 d G . . A 1 H12 H 0.9002 0.1383 -0.1913 0.092 Uiso 1 1 calc R U . A 1 I2 I 0.82257(6) -0.39942(4) -0.33108(3) 0.04822(17) Uani 1 1 d . . . A 1 C13 C 0.9855(7) -0.0573(3) -0.2489(4) 0.0370(10) Uani 1 1 d DG . . A 1 C14 C 0.9669(9) -0.1109(4) -0.3060(3) 0.0370(10) Uani 0.5 1 d G . P A 1 H14 H 0.9508 -0.1037 -0.3465 0.044 Uiso 0.5 1 calc R U P A 1 C15 C 0.9719(9) -0.1752(3) -0.3038(3) 0.0370(10) Uani 0.5 1 d G . P A 1 H15 H 0.9593 -0.2118 -0.3428 0.044 Uiso 0.5 1 calc R U P A 1 N2 N 0.9955(6) -0.1858(3) -0.2445(3) 0.0370(10) Uani 1 1 d DG . . A 1 C16 C 1.0141(9) -0.1322(4) -0.1874(3) 0.0370(10) Uani 0.5 1 d G . P A 1 H16 H 1.0302 -0.1395 -0.1469 0.044 Uiso 0.5 1 calc R U P A 1 C17 C 1.0090(9) -0.0680(3) -0.1896(3) 0.0370(10) Uani 0.5 1 d G . P A 1 H17 H 1.0217 -0.0313 -0.1506 0.044 Uiso 0.5 1 calc R U P A 1 C14A C 0.9028(13) -0.1212(8) -0.2875(9) 0.082(8) Uiso 0.5 1 d D . P A 1 H14A H 0.8415 -0.1211 -0.3149 0.099 Uiso 0.5 1 calc R U P A 1 C15A C 0.9104(17) -0.1855(9) -0.2860(11) 0.111(12) Uiso 0.5 1 d D . P A 1 H15A H 0.8560 -0.2291 -0.3140 0.133 Uiso 0.5 1 calc R U P A 1 C16A C 1.0760(16) -0.1245(9) -0.2083(12) 0.107(11) Uiso 0.5 1 d D . P A 1 H16A H 1.1362 -0.1255 -0.1808 0.129 Uiso 0.5 1 calc R U P A 1 C17A C 1.0739(15) -0.0593(9) -0.2100(12) 0.126(14) Uiso 0.5 1 d D . P A 1 H17A H 1.1327 -0.0166 -0.1847 0.152 Uiso 0.5 1 calc R U P A 1 C18 C 1.0567(6) 0.4562(4) -0.2971(4) 0.0296(17) Uani 1 1 d . . . A 1 C19 C 1.0380(7) 0.4171(5) -0.3609(4) 0.0366(19) Uani 1 1 d . . . A 1 H19 H 0.9945 0.3680 -0.3766 0.044 Uiso 1 1 calc R U . A 1 C20 C 1.0821(8) 0.4493(5) -0.4018(5) 0.039(2) Uani 1 1 d . . . A 1 H20 H 1.0699 0.4213 -0.4452 0.047 Uiso 1 1 calc R U . A 1 C21 C 1.1444(6) 0.5217(5) -0.3817(4) 0.0314(17) Uani 1 1 d . . . A 1 C22 C 1.1602(7) 0.5609(5) -0.3180(4) 0.038(2) Uani 1 1 d . . . A 1 H22 H 1.2015 0.6103 -0.3028 0.045 Uiso 1 1 calc R U . A 1 C23 C 1.1159(7) 0.5286(5) -0.2756(4) 0.0336(18) Uani 1 1 d . . . A 1 H23 H 1.1266 0.5563 -0.2322 0.040 Uiso 1 1 calc R U . A 1 C24 C 1.1929(7) 0.5547(5) -0.4267(4) 0.036(2) Uani 1 1 d . . . A 1 C25 C 1.1407(7) 0.5275(5) -0.4936(4) 0.039(2) Uani 1 1 d . . . A 1 H25 H 1.0740 0.4884 -0.5098 0.047 Uiso 1 1 calc R U . A 1 C26 C 1.1870(8) 0.5577(5) -0.5362(4) 0.040(2) Uani 1 1 d . . . A 1 H26 H 1.1510 0.5388 -0.5811 0.048 Uiso 1 1 calc R U . A 1 C27 C 1.2834(7) 0.6142(5) -0.5145(4) 0.036(2) Uani 1 1 d . . . A 1 C28 C 1.3315(9) 0.6434(7) -0.4478(5) 0.063(3) Uani 1 1 d . . . A 1 H28 H 1.3959 0.6843 -0.4311 0.076 Uiso 1 1 calc R U . A 1 C29 C 1.2857(9) 0.6130(6) -0.4058(4) 0.053(3) Uani 1 1 d . . . A 1 H29 H 1.3204 0.6336 -0.3607 0.064 Uiso 1 1 calc R U . A 1 C30 C 1.3331(5) 0.6438(4) -0.5620(3) 0.041(2) Uani 1 1 d G . . A 1 C31 C 1.2695(3) 0.6423(4) -0.6187(3) 0.056(3) Uani 1 1 d G . . A 1 H31 H 1.1940 0.6253 -0.6266 0.067 Uiso 1 1 calc R U . A 1 C32 C 1.3162(4) 0.6657(4) -0.6639(2) 0.052(3) Uani 1 1 d G . . A 1 H32 H 1.2727 0.6647 -0.7027 0.062 Uiso 1 1 calc R U . A 1 N3 N 1.4267(4) 0.6906(3) -0.6524(3) 0.0373(17) Uani 1 1 d G . . A 1 C33 C 1.4903(3) 0.6920(4) -0.5957(3) 0.060(3) Uani 1 1 d G . . A 1 H33 H 1.5658 0.7090 -0.5878 0.072 Uiso 1 1 calc R U . A 1 C34 C 1.4436(4) 0.6686(5) -0.5505(3) 0.070(4) Uani 1 1 d G . . A 1 H34 H 1.4871 0.6696 -0.5117 0.083 Uiso 1 1 calc R U . A 1 C35 C 0.9745(7) 0.4618(4) -0.2057(4) 0.0308(17) Uani 1 1 d . . . A 1 C36 C 1.0004(8) 0.4633(6) -0.1419(4) 0.043(2) Uani 1 1 d . . . A 1 H36 H 1.0469 0.4413 -0.1287 0.051 Uiso 1 1 calc R U . A 1 C37 C 0.9582(8) 0.4968(5) -0.0980(4) 0.041(2) Uani 1 1 d . . . A 1 H37 H 0.9751 0.4964 -0.0548 0.050 Uiso 1 1 calc R U . A 1 C38 C 0.8913(8) 0.5317(5) -0.1145(4) 0.0360(19) Uani 1 1 d . . . A 1 C39 C 0.8711(7) 0.5327(4) -0.1774(4) 0.0328(18) Uani 1 1 d . . . A 1 H39 H 0.8296 0.5582 -0.1897 0.039 Uiso 1 1 calc R U . A 1 C40 C 0.9098(7) 0.4977(5) -0.2230(4) 0.0337(18) Uani 1 1 d . . . A 1 H40 H 0.8924 0.4979 -0.2663 0.040 Uiso 1 1 calc R U . A 1 C41 C 0.8432(7) 0.5641(5) -0.0663(4) 0.0348(19) Uani 1 1 d . . . A 1 C42 C 0.7385(8) 0.5588(6) -0.0848(4) 0.044(2) Uani 1 1 d . . . A 1 H42 H 0.6987 0.5359 -0.1290 0.053 Uiso 1 1 calc R U . A 1 C43 C 0.6898(8) 0.5862(6) -0.0402(5) 0.045(2) Uani 1 1 d . . . A 1 H43 H 0.6185 0.5831 -0.0543 0.054 Uiso 1 1 calc R U . A 1 C44 C 0.7460(8) 0.6181(5) 0.0247(4) 0.040(2) Uani 1 1 d . . . A 1 C45 C 0.8516(8) 0.6244(5) 0.0430(5) 0.042(2) Uani 1 1 d . . . A 1 H45 H 0.8912 0.6470 0.0872 0.050 Uiso 1 1 calc R U . A 1 C46 C 0.9005(8) 0.5989(5) -0.0011(5) 0.040(2) Uani 1 1 d . . . A 1 H46 H 0.9732 0.6048 0.0128 0.048 Uiso 1 1 calc R U . A 1 C47 C 0.6917(8) 0.6427(5) 0.0740(5) 0.040(2) Uani 1 1 d . . . A 1 C48 C 0.5844(8) 0.6095(6) 0.0668(5) 0.055(3) Uani 1 1 d . . . A 1 H48 H 0.5411 0.5714 0.0283 0.066 Uiso 1 1 calc R U . A 1 C49 C 0.5390(8) 0.6311(7) 0.1152(5) 0.055(3) Uani 1 1 d . . . A 1 H49 H 0.4648 0.6068 0.1088 0.066 Uiso 1 1 calc R U . A 1 N4 N 0.5944(6) 0.6842(4) 0.1700(4) 0.0367(16) Uani 1 1 d . . . A 1 C50 C 0.6956(9) 0.7198(7) 0.1760(5) 0.063(3) Uani 1 1 d . . . A 1 H50 H 0.7354 0.7605 0.2131 0.076 Uiso 1 1 calc R U . A 1 C51 C 0.7466(9) 0.6995(7) 0.1290(5) 0.058(3) Uani 1 1 d . . . A 1 H51 H 0.8203 0.7257 0.1357 0.069 Uiso 1 1 calc R U . A 1 N5 N 0.4967(7) -0.0183(4) 0.2652(4) 0.047(2) Uani 1 1 d . . . A 1 C52 C 0.5475(8) -0.0537(5) 0.2242(4) 0.0623(17) Uani 1 1 d DG . . A 1 C53 C 0.6438(9) -0.0141(4) 0.2161(6) 0.0623(17) Uani 0.5 1 d G . P A 1 H53 H 0.6784 0.0350 0.2402 0.075 Uiso 0.5 1 calc R U P A 1 C54 C 0.6894(8) -0.0463(5) 0.1728(6) 0.0623(17) Uani 0.5 1 d G . P A 1 H54 H 0.7552 -0.0192 0.1672 0.075 Uiso 0.5 1 calc R U P A 1 C55 C 0.6387(8) -0.1181(5) 0.1375(5) 0.0623(17) Uani 1 1 d DG . . A 1 C56 C 0.5425(9) -0.1577(4) 0.1456(6) 0.0623(17) Uani 0.5 1 d G . P A 1 H56 H 0.5078 -0.2067 0.1216 0.075 Uiso 0.5 1 calc R U P A 1 C57 C 0.4968(8) -0.1255(5) 0.1890(6) 0.0623(17) Uani 0.5 1 d G . P A 1 H57 H 0.4311 -0.1525 0.1945 0.075 Uiso 0.5 1 calc R U P A 1 C53A C 0.5168(14) -0.0570(10) 0.1580(8) 0.0623(17) Uani 0.5 1 d D . P A 1 H53A H 0.4642 -0.0398 0.1435 0.075 Uiso 0.5 1 calc R U P A 1 C54A C 0.5672(13) -0.0864(8) 0.1155(8) 0.0623(17) Uani 0.5 1 d D . P A 1 H54A H 0.5542 -0.0854 0.0724 0.075 Uiso 0.5 1 calc R U P A 1 C57A C 0.6060(16) -0.0901(11) 0.2399(8) 0.0623(17) Uani 0.5 1 d D . P A 1 H57A H 0.6215 -0.0915 0.2829 0.075 Uiso 0.5 1 calc R U P A 1 C56A C 0.6445(17) -0.1259(10) 0.1946(9) 0.0623(17) Uani 0.5 1 d D . P A 1 H56A H 0.6761 -0.1571 0.2052 0.075 Uiso 0.5 1 calc R U P A 1 C58 C 0.6831(10) -0.1516(6) 0.0859(6) 0.057(3) Uani 1 1 d . . . A 1 C59 C 0.7872(12) -0.1397(9) 0.0983(6) 0.075(4) Uani 1 1 d . . . A 1 H59 H 0.8323 -0.1121 0.1407 0.090 Uiso 1 1 calc R U . A 1 C60 C 0.8318(12) -0.1663(8) 0.0513(6) 0.074(4) Uani 1 1 d . . . A 1 H60 H 0.9068 -0.1546 0.0615 0.089 Uiso 1 1 calc R U . A 1 C61 C 0.7662(9) -0.2108(6) -0.0120(5) 0.049(3) Uani 1 1 d . . . A 1 C62 C 0.6617(11) -0.2227(8) -0.0241(8) 0.098(6) Uani 1 1 d . . . A 1 H62 H 0.6155 -0.2510 -0.0661 0.118 Uiso 1 1 calc R U . A 1 C63 C 0.6191(11) -0.1937(8) 0.0250(9) 0.098(6) Uani 1 1 d . . . A 1 H63 H 0.5445 -0.2036 0.0153 0.117 Uiso 1 1 calc R U . A 1 C64 C 0.8148(7) -0.2371(5) -0.0624(5) 0.038(2) Uani 1 1 d . . . A 1 C65 C 0.9093(9) -0.2457(7) -0.0477(5) 0.052(3) Uani 1 1 d . . . A 1 H65 H 0.9445 -0.2366 -0.0038 0.062 Uiso 1 1 calc R U . A 1 C66 C 0.9545(8) -0.2673(6) -0.0960(5) 0.048(2) Uani 1 1 d . . . A 1 H66 H 1.0201 -0.2731 -0.0842 0.058 Uiso 1 1 calc R U . A 1 N6 N 0.9101(6) -0.2804(4) -0.1583(4) 0.0364(16) Uani 1 1 d . . . A 1 C67 C 0.8180(9) -0.2741(7) -0.1724(5) 0.057(3) Uani 1 1 d . . . A 1 H67 H 0.7838 -0.2849 -0.2168 0.068 Uiso 1 1 calc R U . A 1 C68 C 0.7660(9) -0.2529(7) -0.1275(5) 0.057(3) Uani 1 1 d . . . A 1 H68 H 0.6990 -0.2492 -0.1409 0.069 Uiso 1 1 calc R U . A 1 C69 C 0.4871(6) 0.0462(3) 0.2611(4) 0.0327(10) Uani 1 1 d DG . . A 1 C70 C 0.5023(8) 0.0669(4) 0.2076(3) 0.0327(10) Uani 0.5 1 d G . P A 1 H70 H 0.5140 0.0366 0.1724 0.039 Uiso 0.5 1 calc R U P A 1 C71 C 0.5004(8) 0.1319(4) 0.2056(3) 0.0327(10) Uani 0.5 1 d G . P A 1 H71 H 0.5108 0.1460 0.1690 0.039 Uiso 0.5 1 calc R U P A 1 C72 C 0.4833(6) 0.1762(3) 0.2571(4) 0.0327(10) Uani 1 1 d DG . . A 1 C73 C 0.4681(8) 0.1555(4) 0.3106(3) 0.0327(10) Uani 0.5 1 d G . P A 1 H73 H 0.4564 0.1858 0.3458 0.039 Uiso 0.5 1 calc R U P A 1 C74 C 0.4700(8) 0.0905(4) 0.3126(3) 0.0327(10) Uani 0.5 1 d G . P A 1 H74 H 0.4596 0.0764 0.3492 0.039 Uiso 0.5 1 calc R U P A 1 C70A C 0.5674(15) 0.0918(9) 0.2422(10) 0.079(8) Uiso 0.5 1 d D . P A 1 H70A H 0.6244 0.0789 0.2324 0.094 Uiso 0.5 1 calc R U P A 1 C71A C 0.5628(15) 0.1558(9) 0.2381(11) 0.080(8) Uiso 0.5 1 d D . P A 1 H71A H 0.6135 0.1851 0.2225 0.096 Uiso 0.5 1 calc R U P A 1 C73A C 0.3999(15) 0.1293(10) 0.2679(14) 0.086(9) Uiso 0.5 1 d D . P A 1 H73A H 0.3388 0.1399 0.2723 0.103 Uiso 0.5 1 calc R U P A 1 C74A C 0.4043(18) 0.0656(10) 0.2724(15) 0.099(10) Uiso 0.5 1 d D . P A 1 H74A H 0.3485 0.0348 0.2837 0.118 Uiso 0.5 1 calc R U P A 1 C75 C 0.4875(7) 0.2491(4) 0.2563(5) 0.0351(19) Uani 1 1 d . . . A 1 C76 C 0.5492(8) 0.2852(5) 0.2227(5) 0.044(2) Uani 1 1 d . . . A 1 H76 H 0.5865 0.2629 0.1982 0.052 Uiso 1 1 calc R U . A 1 C77 C 0.5573(8) 0.3535(5) 0.2245(5) 0.044(2) Uani 1 1 d . . . A 1 H77 H 0.6014 0.3775 0.2021 0.053 Uiso 1 1 calc R U . A 1 C78 C 0.5021(7) 0.3860(5) 0.2581(5) 0.037(2) Uani 1 1 d . . . A 1 C79 C 0.4377(7) 0.3500(5) 0.2900(5) 0.038(2) Uani 1 1 d . . . A 1 H79 H 0.3971 0.3712 0.3124 0.045 Uiso 1 1 calc R U . A 1 C80 C 0.4322(7) 0.2822(5) 0.2892(5) 0.0362(19) Uani 1 1 d . . . A 1 H80 H 0.3889 0.2586 0.3121 0.043 Uiso 1 1 calc R U . A 1 C81 C 0.5067(7) 0.4585(5) 0.2601(5) 0.040(2) Uani 1 1 d . . . A 1 C82 C 0.6010(8) 0.5109(5) 0.2600(6) 0.048(3) Uani 1 1 d . . . A 1 H82 H 0.6641 0.5014 0.2599 0.057 Uiso 1 1 calc R U . A 1 C83 C 0.6004(7) 0.5773(5) 0.2602(5) 0.045(2) Uani 1 1 d . . . A 1 H83 H 0.6646 0.6126 0.2609 0.054 Uiso 1 1 calc R U . A 1 N7 N 0.5150(6) 0.5930(4) 0.2596(4) 0.0387(17) Uani 1 1 d . . . A 1 C84 C 0.4245(7) 0.5436(5) 0.2598(5) 0.042(2) Uani 1 1 d . . . A 1 H84 H 0.3629 0.5548 0.2602 0.050 Uiso 1 1 calc R U . A 1 C85 C 0.4190(7) 0.4758(5) 0.2594(5) 0.044(2) Uani 1 1 d . . . A 1 H85 H 0.3535 0.4416 0.2585 0.052 Uiso 1 1 calc R U . A 1 C86 C 0.4486(7) -0.0534(5) 0.3069(4) 0.0539(14) Uani 1 1 d DG . . A 1 C87 C 0.5048(7) -0.0823(7) 0.3428(6) 0.0539(14) Uani 0.5 1 d G . P A 1 H87 H 0.5738 -0.0796 0.3392 0.065 Uiso 0.5 1 calc R U P A 1 C88 C 0.4600(8) -0.1152(7) 0.3839(5) 0.0539(14) Uani 0.5 1 d G . P A 1 H88 H 0.4984 -0.1350 0.4085 0.065 Uiso 0.5 1 calc R U P A 1 C89 C 0.3590(7) -0.1192(5) 0.3891(4) 0.0539(14) Uani 1 1 d DG . . A 1 C90 C 0.3028(7) -0.0903(7) 0.3532(6) 0.0539(14) Uani 0.5 1 d G . P A 1 H90 H 0.2338 -0.0930 0.3568 0.065 Uiso 0.5 1 calc R U P A 1 C91 C 0.3476(8) -0.0574(7) 0.3121(5) 0.0539(14) Uani 0.5 1 d G . P A 1 H91 H 0.3092 -0.0377 0.2875 0.065 Uiso 0.5 1 calc R U P A 1 I4 I 0.69648(5) 0.80994(4) 0.34536(3) 0.04460(16) Uani 1 1 d . . . A 1 C92 C 0.3095(9) -0.1543(6) 0.4352(5) 0.076(2) Uani 1 1 d DG . . A 1 C93 C 0.3769(7) -0.1528(8) 0.4906(6) 0.076(2) Uani 0.5 1 d G . P A 1 H93 H 0.4522 -0.1331 0.4978 0.091 Uiso 0.5 1 calc R U P A 1 C94 C 0.3342(8) -0.1800(8) 0.5353(5) 0.076(2) Uani 0.5 1 d G . P A 1 H94 H 0.3803 -0.1790 0.5731 0.091 Uiso 0.5 1 calc R U P A 1 C95 C 0.2241(9) -0.2089(6) 0.5247(5) 0.076(2) Uani 1 1 d DG . . A 1 C96 C 0.1566(7) -0.2104(8) 0.4694(6) 0.076(2) Uani 0.5 1 d G . P A 1 H96 H 0.0814 -0.2301 0.4621 0.091 Uiso 0.5 1 calc R U P A 1 C97 C 0.1993(8) -0.1831(8) 0.4247(5) 0.076(2) Uani 0.5 1 d G . P A 1 H97 H 0.1532 -0.1842 0.3869 0.091 Uiso 0.5 1 calc R U P A 1 C93A C 0.3459(15) -0.1103(9) 0.5025(8) 0.076(2) Uani 0.5 1 d D . P A 1 H93A H 0.4029 -0.0654 0.5159 0.091 Uiso 0.5 1 calc R U P A 1 C94A C 0.2987(16) -0.1327(9) 0.5478(7) 0.076(2) Uani 0.5 1 d D . P A 1 H94A H 0.3126 -0.1020 0.5905 0.091 Uiso 0.5 1 calc R U P A 1 C96A C 0.1735(15) -0.2357(10) 0.4619(7) 0.076(2) Uani 0.5 1 d D . P A 1 H96A H 0.1078 -0.2755 0.4470 0.091 Uiso 0.5 1 calc R U P A 1 C97A C 0.2145(15) -0.2070(12) 0.4172(8) 0.076(2) Uani 0.5 1 d D . P A 1 H97A H 0.1738 -0.2254 0.3731 0.091 Uiso 0.5 1 calc R U P A 1 I3 I 0.32571(5) 0.68475(4) 0.17499(3) 0.04160(16) Uani 1 1 d . . . A 1 C98 C 0.1895(7) -0.2304(5) 0.5809(4) 0.0792(16) Uani 1 1 d G . . A 1 C99 C 0.2414(6) -0.1967(4) 0.6465(4) 0.0792(16) Uani 1 1 d G . . A 1 H99 H 0.3074 -0.1573 0.6602 0.095 Uiso 1 1 calc R U . A 1 C100 C 0.1966(7) -0.2207(4) 0.6921(3) 0.0792(16) Uani 1 1 d G . . A 1 H100 H 0.2320 -0.1976 0.7370 0.095 Uiso 1 1 calc R U . A 1 N8 N 0.1000(7) -0.2783(4) 0.6721(3) 0.0792(16) Uani 1 1 d G . . A 1 C101 C 0.0481(6) -0.3120(4) 0.6064(4) 0.0792(16) Uani 1 1 d G . . A 1 H101 H -0.0180 -0.3514 0.5928 0.095 Uiso 1 1 calc R U . A 1 C102 C 0.0929(7) -0.2881(5) 0.5608(3) 0.0792(16) Uani 1 1 d G . . A 1 H102 H 0.0574 -0.3111 0.5160 0.095 Uiso 1 1 calc R U . A 1 C103 C 0.2484(12) 0.8060(7) 0.0883(7) 0.049(5) Uani 0.5 1 d D . P B 1 H103 H 0.3020 0.7927 0.1134 0.059 Uiso 0.5 1 calc R U P B 1 Cl1 Cl 0.2673(11) 0.8035(7) 0.0158(4) 0.153(5) Uani 0.5 1 d D . P B 1 Cl2 Cl 0.1246(5) 0.7489(4) 0.0766(4) 0.088(2) Uani 0.5 1 d D . P B 1 Cl3 Cl 0.2646(7) 0.8907(3) 0.1262(4) 0.088(2) Uani 0.5 1 d D . P B 1 C104 C 0.2783(11) 0.5870(7) 0.9239(6) 0.068(3) Uani 1 1 d . . . C 1 H104 H 0.2201 0.5973 0.8994 0.082 Uiso 1 1 calc R U . C 1 Cl4 Cl 0.3986(4) 0.6567(3) 0.9408(3) 0.133(2) Uani 1 1 d . . . C 1 Cl5 Cl 0.2836(4) 0.5093(3) 0.8759(2) 0.1033(14) Uani 1 1 d . . . C 1 Cl6 Cl 0.2503(4) 0.5765(2) 0.99609(18) 0.0951(13) Uani 1 1 d . . . C 1 C105 C 0.7077(17) 0.8710(11) 0.5260(12) 0.164(3) Uani 0.5 1 d D . P D 1 H105 H 0.7337 0.8715 0.4867 0.197 Uiso 0.5 1 calc R U P D 1 Cl7 Cl 0.7031(10) 0.8001(7) 0.5530(7) 0.164(3) Uani 0.5 1 d D . P D 1 Cl8 Cl 0.5811(10) 0.8702(7) 0.5201(7) 0.164(3) Uani 0.5 1 d D . P D 1 Cl9 Cl 0.7801(10) 0.9400(7) 0.5939(7) 0.164(3) Uani 0.5 1 d D . P D 1 C88A C 0.3617(16) -0.1547(7) 0.3332(8) 0.0539(14) Uani 0.5 1 d D . P A 1 H88A H 0.3338 -0.2050 0.3207 0.065 Uiso 0.5 1 calc R U P A 1 C87A C 0.4028(16) -0.1237(8) 0.2907(8) 0.0539(14) Uani 0.5 1 d D . P A 1 H87A H 0.3983 -0.1527 0.2491 0.065 Uiso 0.5 1 calc R U P A 1 C90A C 0.4140(14) -0.0402(7) 0.4109(7) 0.0539(14) Uani 0.5 1 d D . P A 1 H90A H 0.4194 -0.0120 0.4530 0.065 Uiso 0.5 1 calc R U P A 1 C91A C 0.4574(13) -0.0088(8) 0.3679(7) 0.0539(14) Uani 0.5 1 d D . P A 1 H91A H 0.4917 0.0412 0.3797 0.065 Uiso 0.5 1 calc R U P A 1 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 Cd1 0.0550(4) 0.0289(3) 0.0396(3) 0.0169(3) 0.0279(3) 0.0220(3) Cd2 0.0353(3) 0.0324(3) 0.0328(3) 0.0157(3) 0.0191(2) 0.0163(2) I1 0.0503(4) 0.0654(5) 0.0589(4) 0.0201(4) 0.0284(3) 0.0293(3) N1 0.040(4) 0.035(4) 0.038(4) 0.023(3) 0.027(3) 0.022(3) C1 0.033(4) 0.035(4) 0.037(4) 0.021(4) 0.023(3) 0.018(3) C2 0.034(4) 0.035(5) 0.065(6) 0.029(5) 0.031(4) 0.017(4) C3 0.047(5) 0.038(5) 0.069(7) 0.030(5) 0.039(5) 0.027(4) C4 0.044(5) 0.032(5) 0.061(6) 0.025(5) 0.029(4) 0.023(4) C5 0.038(4) 0.031(4) 0.070(6) 0.031(5) 0.036(5) 0.016(4) C6 0.035(4) 0.032(4) 0.048(5) 0.020(4) 0.030(4) 0.022(3) C7 0.051(5) 0.027(4) 0.063(6) 0.023(4) 0.038(5) 0.025(4) C8 0.131(12) 0.053(7) 0.140(13) 0.061(9) 0.109(11) 0.062(8) C9 0.138(13) 0.080(10) 0.162(16) 0.088(11) 0.117(13) 0.088(10) C10 0.055(6) 0.026(5) 0.070(7) 0.022(5) 0.031(5) 0.018(4) C11 0.095(10) 0.065(8) 0.183(17) 0.082(11) 0.094(11) 0.048(8) C12 0.085(9) 0.049(7) 0.137(13) 0.052(8) 0.075(9) 0.040(6) I2 0.0611(4) 0.0435(4) 0.0412(3) 0.0114(3) 0.0197(3) 0.0203(3) C13 0.052(3) 0.029(2) 0.040(3) 0.016(2) 0.015(2) 0.023(2) C14 0.052(3) 0.029(2) 0.040(3) 0.016(2) 0.015(2) 0.023(2) C15 0.052(3) 0.029(2) 0.040(3) 0.016(2) 0.015(2) 0.023(2) N2 0.052(3) 0.029(2) 0.040(3) 0.016(2) 0.015(2) 0.023(2) C16 0.052(3) 0.029(2) 0.040(3) 0.016(2) 0.015(2) 0.023(2) C17 0.052(3) 0.029(2) 0.040(3) 0.016(2) 0.015(2) 0.023(2) C18 0.036(4) 0.031(4) 0.032(4) 0.017(4) 0.019(3) 0.015(3) C19 0.049(5) 0.031(4) 0.033(4) 0.009(4) 0.023(4) 0.013(4) C20 0.056(5) 0.035(5) 0.036(5) 0.013(4) 0.029(4) 0.020(4) C21 0.032(4) 0.036(5) 0.030(4) 0.015(4) 0.019(3) 0.011(3) C22 0.047(5) 0.030(4) 0.032(4) 0.011(4) 0.019(4) 0.005(4) C23 0.044(5) 0.034(4) 0.025(4) 0.012(4) 0.020(4) 0.010(4) C24 0.047(5) 0.041(5) 0.030(4) 0.019(4) 0.026(4) 0.015(4) C25 0.043(5) 0.045(5) 0.031(4) 0.016(4) 0.018(4) 0.012(4) C26 0.056(6) 0.044(5) 0.027(4) 0.012(4) 0.022(4) 0.022(4) C27 0.041(5) 0.049(5) 0.027(4) 0.021(4) 0.020(4) 0.015(4) C28 0.059(7) 0.068(7) 0.041(5) 0.025(5) 0.017(5) -0.010(6) C29 0.058(6) 0.054(6) 0.026(4) 0.015(4) 0.011(4) -0.008(5) C30 0.050(5) 0.051(6) 0.034(4) 0.024(4) 0.023(4) 0.022(4) C31 0.053(6) 0.098(9) 0.051(6) 0.046(6) 0.038(5) 0.046(6) C32 0.049(5) 0.090(8) 0.053(6) 0.047(6) 0.035(5) 0.044(6) N3 0.045(4) 0.045(4) 0.035(4) 0.022(4) 0.027(3) 0.020(3) C33 0.047(6) 0.083(8) 0.050(6) 0.036(6) 0.021(5) 0.009(6) C34 0.048(6) 0.114(11) 0.046(6) 0.050(7) 0.016(5) 0.010(6) C35 0.046(5) 0.025(4) 0.036(4) 0.016(4) 0.026(4) 0.019(4) C36 0.059(6) 0.059(6) 0.033(5) 0.025(5) 0.023(4) 0.038(5) C37 0.060(6) 0.049(6) 0.031(4) 0.019(4) 0.020(4) 0.031(5) C38 0.056(5) 0.030(4) 0.032(4) 0.010(4) 0.025(4) 0.023(4) C39 0.045(5) 0.029(4) 0.040(5) 0.015(4) 0.025(4) 0.024(4) C40 0.044(5) 0.037(5) 0.036(4) 0.021(4) 0.021(4) 0.024(4) C41 0.047(5) 0.035(5) 0.036(5) 0.014(4) 0.026(4) 0.025(4) C42 0.053(6) 0.058(6) 0.028(4) 0.011(4) 0.019(4) 0.027(5) C43 0.041(5) 0.052(6) 0.044(5) 0.011(5) 0.018(4) 0.019(4) C44 0.054(5) 0.045(5) 0.035(5) 0.016(4) 0.026(4) 0.027(5) C45 0.049(5) 0.047(6) 0.041(5) 0.016(5) 0.026(4) 0.027(4) C46 0.052(5) 0.039(5) 0.047(5) 0.020(4) 0.034(4) 0.026(4) C47 0.053(5) 0.036(5) 0.040(5) 0.014(4) 0.027(4) 0.018(4) C48 0.043(5) 0.058(7) 0.050(6) -0.001(5) 0.027(5) 0.010(5) C49 0.046(6) 0.067(7) 0.051(6) 0.010(6) 0.031(5) 0.020(5) N4 0.043(4) 0.043(4) 0.034(4) 0.014(4) 0.022(3) 0.022(3) C50 0.048(6) 0.089(9) 0.038(5) 0.000(6) 0.028(5) 0.014(6) C51 0.050(6) 0.074(8) 0.047(6) 0.011(6) 0.032(5) 0.018(6) N5 0.081(6) 0.028(4) 0.062(5) 0.026(4) 0.058(5) 0.030(4) C52 0.093(4) 0.050(3) 0.081(4) 0.031(3) 0.071(4) 0.043(3) C53 0.093(4) 0.050(3) 0.081(4) 0.031(3) 0.071(4) 0.043(3) C54 0.093(4) 0.050(3) 0.081(4) 0.031(3) 0.071(4) 0.043(3) C55 0.093(4) 0.050(3) 0.081(4) 0.031(3) 0.071(4) 0.043(3) C56 0.093(4) 0.050(3) 0.081(4) 0.031(3) 0.071(4) 0.043(3) C57 0.093(4) 0.050(3) 0.081(4) 0.031(3) 0.071(4) 0.043(3) C53A 0.093(4) 0.050(3) 0.081(4) 0.031(3) 0.071(4) 0.043(3) C54A 0.093(4) 0.050(3) 0.081(4) 0.031(3) 0.071(4) 0.043(3) C57A 0.093(4) 0.050(3) 0.081(4) 0.031(3) 0.071(4) 0.043(3) C56A 0.093(4) 0.050(3) 0.081(4) 0.031(3) 0.071(4) 0.043(3) C58 0.083(8) 0.047(6) 0.065(7) 0.027(6) 0.054(7) 0.031(6) C59 0.100(10) 0.118(12) 0.045(6) 0.025(7) 0.044(7) 0.078(10) C60 0.094(10) 0.106(11) 0.055(7) 0.020(8) 0.041(7) 0.074(9) C61 0.068(7) 0.047(6) 0.059(6) 0.021(5) 0.048(6) 0.037(5) C62 0.062(8) 0.079(10) 0.105(12) -0.035(9) 0.049(8) 0.002(7) C63 0.053(7) 0.083(11) 0.142(15) -0.001(11) 0.061(9) 0.017(7) C64 0.048(5) 0.037(5) 0.042(5) 0.012(4) 0.029(4) 0.024(4) C65 0.061(6) 0.080(8) 0.041(5) 0.027(6) 0.028(5) 0.047(6) C66 0.051(6) 0.069(7) 0.047(6) 0.029(5) 0.029(5) 0.034(5) N6 0.038(4) 0.037(4) 0.039(4) 0.014(3) 0.019(3) 0.015(3) C67 0.062(7) 0.074(8) 0.038(5) 0.005(6) 0.014(5) 0.040(6) C68 0.045(6) 0.079(8) 0.052(6) 0.009(6) 0.023(5) 0.033(6) C69 0.045(3) 0.025(2) 0.039(3) 0.015(2) 0.025(2) 0.019(2) C70 0.045(3) 0.025(2) 0.039(3) 0.015(2) 0.025(2) 0.019(2) C71 0.045(3) 0.025(2) 0.039(3) 0.015(2) 0.025(2) 0.019(2) C72 0.045(3) 0.025(2) 0.039(3) 0.015(2) 0.025(2) 0.019(2) C73 0.045(3) 0.025(2) 0.039(3) 0.015(2) 0.025(2) 0.019(2) C74 0.045(3) 0.025(2) 0.039(3) 0.015(2) 0.025(2) 0.019(2) C75 0.039(4) 0.024(4) 0.047(5) 0.011(4) 0.020(4) 0.015(4) C76 0.050(5) 0.033(5) 0.066(6) 0.021(5) 0.035(5) 0.026(4) C77 0.047(5) 0.047(6) 0.055(6) 0.027(5) 0.026(5) 0.024(4) C78 0.037(4) 0.037(5) 0.047(5) 0.021(4) 0.017(4) 0.017(4) C79 0.047(5) 0.035(5) 0.050(5) 0.020(4) 0.030(4) 0.025(4) C80 0.040(5) 0.034(5) 0.047(5) 0.025(4) 0.023(4) 0.017(4) C81 0.045(5) 0.039(5) 0.051(6) 0.022(5) 0.021(4) 0.027(4) C82 0.043(5) 0.045(6) 0.079(7) 0.031(6) 0.039(5) 0.027(4) C83 0.039(5) 0.037(5) 0.074(7) 0.027(5) 0.032(5) 0.018(4) N7 0.045(4) 0.028(4) 0.059(5) 0.023(4) 0.025(4) 0.021(3) C84 0.044(5) 0.043(5) 0.060(6) 0.030(5) 0.026(5) 0.028(4) C85 0.039(5) 0.036(5) 0.068(7) 0.031(5) 0.023(5) 0.015(4) C86 0.075(4) 0.057(3) 0.059(3) 0.036(3) 0.046(3) 0.037(3) C87 0.075(4) 0.057(3) 0.059(3) 0.036(3) 0.046(3) 0.037(3) C88 0.075(4) 0.057(3) 0.059(3) 0.036(3) 0.046(3) 0.037(3) C89 0.075(4) 0.057(3) 0.059(3) 0.036(3) 0.046(3) 0.037(3) C90 0.075(4) 0.057(3) 0.059(3) 0.036(3) 0.046(3) 0.037(3) C91 0.075(4) 0.057(3) 0.059(3) 0.036(3) 0.046(3) 0.037(3) I4 0.0406(3) 0.0464(4) 0.0405(3) 0.0046(3) 0.0202(3) 0.0112(3) C92 0.106(5) 0.089(5) 0.084(4) 0.058(5) 0.067(4) 0.057(4) C93 0.106(5) 0.089(5) 0.084(4) 0.058(5) 0.067(4) 0.057(4) C94 0.106(5) 0.089(5) 0.084(4) 0.058(5) 0.067(4) 0.057(4) C95 0.106(5) 0.089(5) 0.084(4) 0.058(5) 0.067(4) 0.057(4) C96 0.106(5) 0.089(5) 0.084(4) 0.058(5) 0.067(4) 0.057(4) C97 0.106(5) 0.089(5) 0.084(4) 0.058(5) 0.067(4) 0.057(4) C93A 0.106(5) 0.089(5) 0.084(4) 0.058(5) 0.067(4) 0.057(4) C94A 0.106(5) 0.089(5) 0.084(4) 0.058(5) 0.067(4) 0.057(4) C96A 0.106(5) 0.089(5) 0.084(4) 0.058(5) 0.067(4) 0.057(4) C97A 0.106(5) 0.089(5) 0.084(4) 0.058(5) 0.067(4) 0.057(4) I3 0.0380(3) 0.0589(4) 0.0373(3) 0.0211(3) 0.0186(2) 0.0221(3) C98 0.103(4) 0.082(4) 0.076(3) 0.047(3) 0.053(3) 0.035(3) C99 0.103(4) 0.082(4) 0.076(3) 0.047(3) 0.053(3) 0.035(3) C100 0.103(4) 0.082(4) 0.076(3) 0.047(3) 0.053(3) 0.035(3) N8 0.103(4) 0.082(4) 0.076(3) 0.047(3) 0.053(3) 0.035(3) C101 0.103(4) 0.082(4) 0.076(3) 0.047(3) 0.053(3) 0.035(3) C102 0.103(4) 0.082(4) 0.076(3) 0.047(3) 0.053(3) 0.035(3) C103 0.057(12) 0.050(12) 0.035(10) 0.015(9) -0.009(9) 0.023(10) Cl1 0.223(13) 0.199(13) 0.049(4) 0.044(6) 0.047(6) 0.089(11) Cl2 0.059(4) 0.063(4) 0.120(6) 0.038(4) -0.022(4) 0.012(3) Cl3 0.095(5) 0.055(4) 0.097(6) 0.003(4) 0.013(4) 0.030(4) C104 0.081(9) 0.060(7) 0.066(8) 0.030(6) 0.032(7) 0.018(6) Cl4 0.106(3) 0.121(4) 0.126(4) 0.048(3) 0.026(3) -0.018(3) Cl5 0.133(4) 0.108(3) 0.098(3) 0.037(3) 0.063(3) 0.065(3) Cl6 0.103(3) 0.111(3) 0.0581(19) 0.027(2) 0.0302(19) 0.020(2) C105 0.134(6) 0.171(7) 0.156(7) 0.006(5) -0.006(5) 0.078(5) Cl7 0.134(6) 0.171(7) 0.156(7) 0.006(5) -0.006(5) 0.078(5) Cl8 0.134(6) 0.171(7) 0.156(7) 0.006(5) -0.006(5) 0.078(5) Cl9 0.134(6) 0.171(7) 0.156(7) 0.006(5) -0.006(5) 0.078(5) C88A 0.075(4) 0.057(3) 0.059(3) 0.036(3) 0.046(3) 0.037(3) C87A 0.075(4) 0.057(3) 0.059(3) 0.036(3) 0.046(3) 0.037(3) C90A 0.075(4) 0.057(3) 0.059(3) 0.036(3) 0.046(3) 0.037(3) C91A 0.075(4) 0.057(3) 0.059(3) 0.036(3) 0.046(3) 0.037(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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 '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' 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 N2 Cd1 N6 82.9(2) . . N2 Cd1 I2 107.22(17) . . N6 Cd1 I2 91.92(18) . . N2 Cd1 I1 112.11(17) . . N6 Cd1 I1 94.52(18) . . I2 Cd1 I1 140.63(3) . . N7 Cd2 N4 82.7(3) . . N7 Cd2 I3 109.3(2) . . N4 Cd2 I3 90.86(18) . . N7 Cd2 I4 109.3(2) . . N4 Cd2 I4 94.25(18) . . I3 Cd2 I4 141.37(3) . . C1 N1 C35 119.5(6) . . C1 N1 C18 120.6(6) . . C35 N1 C18 119.8(6) . . C6 C1 C2 117.8(7) . . C6 C1 N1 120.6(7) . . C2 C1 N1 121.6(7) . . C3 C2 C1 120.7(7) . . C3 C2 H2 119.7 . . C1 C2 H2 119.7 . . C2 C3 C4 121.9(8) . . C2 C3 H3 119.1 . . C4 C3 H3 119.1 . . C3 C4 C5 116.7(8) . . C3 C4 C7 122.3(7) . . C5 C4 C7 120.9(7) . . C6 C5 C4 121.4(7) . . C6 C5 H5 119.3 . . C4 C5 H5 119.3 . . C5 C6 C1 121.4(7) . . C5 C6 H6 119.3 . . C1 C6 H6 119.3 . . C8 C7 C12 120.0 . . C8 C7 C4 118.9(5) . . C12 C7 C4 121.1(5) . . C9 C8 C7 120.0 . . C9 C8 H8 120.0 . . C7 C8 H8 120.0 . . C10 C9 C8 120.0 . . C10 C9 H9 120.0 . . C8 C9 H9 120.0 . . C9 C10 C11 120.0 . . C9 C10 C13 119.1(5) . . C11 C10 C13 120.9(5) . . C10 C11 C12 120.0 . . C10 C11 H11 120.0 . . C12 C11 H11 120.0 . . C11 C12 C7 120.0 . . C11 C12 H12 120.0 . . C7 C12 H12 120.0 . . C17A C13 C14 101.6(9) . . C14 C13 C17 120.0 . . C17A C13 C14A 118.7(8) . . C17 C13 C14A 102.9(7) . . C17A C13 C10 118.8(9) . . C14 C13 C10 119.8(5) . . C17 C13 C10 120.1(5) . . C14A C13 C10 122.5(8) . . C13 C14 C15 120.0 . . C13 C14 H14 120.0 . . C15 C14 H14 120.0 . . N2 C15 C14 120.0 . . N2 C15 H15 120.0 . . C14 C15 H15 120.0 . . C16A N2 C15A 119.9(10) . . C15A N2 C16 104.7(9) . . C16A N2 C15 102.1(9) . . C16 N2 C15 120.0 . . C16A N2 Cd1 121.1(8) . . C15A N2 Cd1 118.9(8) . . C16 N2 Cd1 121.3(3) . . C15 N2 Cd1 118.7(3) . . N2 C16 C17 120.0 . . N2 C16 H16 120.0 . . C17 C16 H16 120.0 . . C16 C17 C13 120.0 . . C16 C17 H17 120.0 . . C13 C17 H17 120.0 . . C13 C14A C15A 119.9(13) . . C13 C14A H14A 120.0 . . C15A C14A H14A 120.0 . . N2 C15A C14A 120.2(14) . . N2 C15A H15A 119.9 . . C14A C15A H15A 119.9 . . N2 C16A C17A 122.0(15) . . N2 C16A H16A 119.0 . . C17A C16A H16A 119.0 . . C13 C17A C16A 119.3(13) . . C13 C17A H17A 120.4 . . C16A C17A H17A 120.4 . . C19 C18 C23 119.5(7) . . C19 C18 N1 121.0(7) . . C23 C18 N1 119.4(7) . . C20 C19 C18 119.9(8) . . C20 C19 H19 120.0 . . C18 C19 H19 120.0 . . C19 C20 C21 122.5(8) . . C19 C20 H20 118.8 . . C21 C20 H20 118.8 . . C22 C21 C20 117.1(7) . . C22 C21 C24 121.7(8) . . C20 C21 C24 121.2(8) . . C21 C22 C23 121.0(8) . . C21 C22 H22 119.5 . . C23 C22 H22 119.5 . . C18 C23 C22 119.8(8) . . C18 C23 H23 120.1 . . C22 C23 H23 120.1 . . C29 C24 C25 117.3(7) . . C29 C24 C21 122.6(8) . . C25 C24 C21 120.0(8) . . C26 C25 C24 120.2(8) . . C26 C25 H25 119.9 . . C24 C25 H25 119.9 . . C27 C26 C25 121.5(8) . . C27 C26 H26 119.3 . . C25 C26 H26 119.3 . . C26 C27 C28 117.9(7) . . C26 C27 C30 120.2(7) . . C28 C27 C30 121.9(8) . . C29 C28 C27 120.3(9) . . C29 C28 H28 119.9 . . C27 C28 H28 119.9 . . C24 C29 C28 122.6(9) . . C24 C29 H29 118.7 . . C28 C29 H29 118.7 . . C31 C30 C34 120.0 . . C31 C30 C27 120.6(5) . . C34 C30 C27 119.3(5) . . C30 C31 C32 120.0 . . C30 C31 H31 120.0 . . C32 C31 H31 120.0 . . N3 C32 C31 120.0 . . N3 C32 H32 120.0 . . C31 C32 H32 120.0 . . C33 N3 C32 120.0 . . C33 N3 Cd2 116.8(3) . 1_654 C32 N3 Cd2 121.4(3) . 1_654 N3 C33 C34 120.0 . . N3 C33 H33 120.0 . . C34 C33 H33 120.0 . . C33 C34 C30 120.0 . . C33 C34 H34 120.0 . . C30 C34 H34 120.0 . . C36 C35 C40 118.7(8) . . C36 C35 N1 120.9(8) . . C40 C35 N1 120.4(7) . . C37 C36 C35 119.6(8) . . C37 C36 H36 120.2 . . C35 C36 H36 120.2 . . C36 C37 C38 122.6(8) . . C36 C37 H37 118.7 . . C38 C37 H37 118.7 . . C39 C38 C37 116.7(8) . . C39 C38 C41 122.5(8) . . C37 C38 C41 120.8(8) . . C38 C39 C40 121.8(8) . . C38 C39 H39 119.1 . . C40 C39 H39 119.1 . . C39 C40 C35 120.3(8) . . C39 C40 H40 119.8 . . C35 C40 H40 119.8 . . C42 C41 C46 118.0(8) . . C42 C41 C38 120.5(8) . . C46 C41 C38 121.5(8) . . C41 C42 C43 121.9(9) . . C41 C42 H42 119.1 . . C43 C42 H42 119.0 . . C44 C43 C42 119.6(9) . . C44 C43 H43 120.2 . . C42 C43 H43 120.2 . . C45 C44 C43 118.4(9) . . C45 C44 C47 121.4(9) . . C43 C44 C47 120.1(9) . . C46 C45 C44 122.1(10) . . C46 C45 H45 119.0 . . C44 C45 H45 119.0 . . C45 C46 C41 120.0(9) . . C45 C46 H46 120.0 . . C41 C46 H46 120.0 . . C51 C47 C48 115.7(9) . . C51 C47 C44 121.8(9) . . C48 C47 C44 122.5(9) . . C47 C48 C49 120.6(10) . . C47 C48 H48 119.7 . . C49 C48 H48 119.7 . . N4 C49 C48 123.0(9) . . N4 C49 H49 118.5 . . C48 C49 H49 118.5 . . C50 N4 C49 117.3(8) . . C50 N4 Cd2 122.6(6) . . C49 N4 Cd2 119.7(6) . . N4 C50 C51 122.0(10) . . N4 C50 H50 119.0 . . C51 C50 H50 119.0 . . C47 C51 C50 121.1(10) . . C47 C51 H51 119.5 . . C50 C51 H51 119.5 . . C69 N5 C52 121.3(6) . . C69 N5 C86 121.2(7) . . C52 N5 C86 117.3(7) . . C57A C52 C53 80.5(10) . . C57A C52 C57 68.5(11) . . C53 C52 C57 120.0 . . C57A C52 C53A 118.9(8) . . C53 C52 C53A 77.9(9) . . C57 C52 C53A 74.8(9) . . C57A C52 N5 126.8(9) . . C53 C52 N5 119.3(7) . . C57 C52 N5 120.5(7) . . C53A C52 N5 113.7(9) . . C54 C53 C52 120.0 . . C54 C53 H53 120.0 . . C52 C53 H53 120.0 . . C53 C54 C55 120.0 . . C53 C54 H54 120.0 . . C55 C54 H54 120.0 . . C56A C55 C54 84.2(10) . . C56A C55 C56 64.9(11) . . C54 C55 C56 120.0 . . C56A C55 C54A 118.0(9) . . C54 C55 C54A 75.0(8) . . C56 C55 C54A 76.7(7) . . C56A C55 C58 126.4(10) . . C54 C55 C58 119.9(7) . . C56 C55 C58 119.8(7) . . C54A C55 C58 114.5(9) . . C55 C56 C57 120.0 . . C55 C56 H56 120.0 . . C57 C56 H56 120.0 . . C56 C57 C52 120.0 . . C56 C57 H57 120.0 . . C52 C57 H57 120.0 . . C54A C53A C52 117.7(11) . . C54A C53A H53A 121.1 . . C52 C53A H53A 121.1 . . C53A C54A C55 119.6(12) . . C53A C54A H54A 120.2 . . C55 C54A H54A 120.2 . . C52 C57A C56A 121.1(12) . . C52 C57A H57A 119.4 . . C56A C57A H57A 119.4 . . C55 C56A C57A 122.2(13) . . C55 C56A H56A 118.9 . . C57A C56A H56A 118.9 . . C59 C58 C63 117.7(11) . . C59 C58 C55 120.6(12) . . C63 C58 C55 121.6(11) . . C58 C59 C60 122.3(14) . . C58 C59 H59 118.9 . . C60 C59 H59 118.9 . . C59 C60 C61 120.6(13) . . C59 C60 H60 119.7 . . C61 C60 H60 119.7 . . C62 C61 C60 116.7(11) . . C62 C61 C64 122.8(11) . . C60 C61 C64 120.3(10) . . C61 C62 C63 121.1(14) . . C61 C62 H62 119.5 . . C63 C62 H62 119.5 . . C58 C63 C62 121.5(13) . . C58 C63 H63 119.3 . . C62 C63 H63 119.3 . . C65 C64 C68 116.9(9) . . C65 C64 C61 122.4(9) . . C68 C64 C61 120.7(9) . . C64 C65 C66 120.6(10) . . C64 C65 H65 119.7 . . C66 C65 H65 119.7 . . N6 C66 C65 123.0(9) . . N6 C66 H66 118.5 . . C65 C66 H66 118.5 . . C67 N6 C66 116.2(9) . . C67 N6 Cd1 119.1(7) . . C66 N6 Cd1 123.9(6) . . N6 C67 C68 125.1(10) . . N6 C67 H67 117.4 . . C68 C67 H67 117.4 . . C64 C68 C67 118.1(10) . . C64 C68 H68 121.0 . . C67 C68 H68 121.0 . . C74A C69 C70 101.4(10) . . C70 C69 C74 120.0 . . C74A C69 C70A 118.0(9) . . C74 C69 C70A 105.0(7) . . C74A C69 N5 124.4(9) . . C70 C69 N5 119.9(5) . . C74 C69 N5 119.9(5) . . C70A C69 N5 117.5(8) . . C69 C70 C71 120.0 . . C69 C70 H70 120.0 . . C71 C70 H70 120.0 . . C72 C71 C70 120.0 . . C72 C71 H71 120.0 . . C70 C71 H71 120.0 . . C73A C72 C71A 120.3(9) . . C73A C72 C71 100.8(10) . . C71A C72 C73 107.4(8) . . C71 C72 C73 120.0 . . C73A C72 C75 122.5(8) . . C71A C72 C75 116.6(8) . . C71 C72 C75 119.7(5) . . C73 C72 C75 120.2(5) . . C74 C73 C72 120.0 . . C74 C73 H73 120.0 . . C72 C73 H73 120.0 . . C73 C74 C69 120.0 . . C73 C74 H74 120.0 . . C69 C74 H74 120.0 . . C71A C70A C69 120.1(13) . . C71A C70A H70A 120.0 . . C69 C70A H70A 120.0 . . C72 C71A C70A 119.1(13) . . C72 C71A H71A 120.4 . . C70A C71A H71A 120.4 . . C72 C73A C74A 119.6(13) . . C72 C73A H73A 120.2 . . C74A C73A H73A 120.2 . . C69 C74A C73A 121.6(14) . . C69 C74A H74A 119.2 . . C73A C74A H74A 119.2 . . C80 C75 C76 117.2(8) . . C80 C75 C72 121.5(7) . . C76 C75 C72 121.3(7) . . C75 C76 C77 121.4(8) . . C75 C76 H76 119.3 . . C77 C76 H76 119.3 . . C78 C77 C76 120.5(8) . . C78 C77 H77 119.7 . . C76 C77 H77 119.7 . . C77 C78 C79 118.9(8) . . C77 C78 C81 122.3(8) . . C79 C78 C81 118.8(8) . . C78 C79 C80 120.1(8) . . C78 C79 H79 120.0 . . C80 C79 H79 120.0 . . C75 C80 C79 121.8(8) . . C75 C80 H80 119.1 . . C79 C80 H80 119.1 . . C85 C81 C82 117.2(8) . . C85 C81 C78 121.6(8) . . C82 C81 C78 121.1(8) . . C83 C82 C81 119.0(8) . . C83 C82 H82 120.5 . . C81 C82 H82 120.5 . . N7 C83 C82 123.0(8) . . N7 C83 H83 118.5 . . C82 C83 H83 118.5 . . C83 N7 C84 118.7(7) . . C83 N7 Cd2 123.6(6) . . C84 N7 Cd2 117.7(6) . . N7 C84 C85 121.5(8) . . N7 C84 H84 119.2 . . C85 C84 H84 119.2 . . C81 C85 C84 120.6(8) . . C81 C85 H85 119.7 . . C84 C85 H85 119.7 . . C87A C86 C87 66.2(10) . . C87A C86 C91 82.4(9) . . C87 C86 C91 120.0 . . C87A C86 C91A 121.1(8) . . C87 C86 C91A 83.7(8) . . C91 C86 C91A 70.4(8) . . C87A C86 N5 123.3(9) . . C87 C86 N5 119.6(7) . . C91 C86 N5 120.4(7) . . C91A C86 N5 115.5(8) . . C88 C87 C86 120.0 . . C88 C87 C88A 45.9(5) . . C86 C87 C88A 86.1(6) . . C88 C87 H87 120.0 . . C86 C87 H87 120.0 . . C88A C87 H87 139.9 . . C87 C88 C89 120.0 . . C87 C88 H88 120.0 . . C89 C88 H88 120.0 . . C88A C89 C90 83.9(10) . . C88A C89 C88 64.7(11) . . C90 C89 C88 120.0 . . C88A C89 C90A 117.4(7) . . C90 C89 C90A 69.3(9) . . C88 C89 C90A 81.4(8) . . C88A C89 C92 123.2(9) . . C90 C89 C92 119.6(7) . . C88 C89 C92 120.4(7) . . C90A C89 C92 119.3(9) . . C89 C90 C91 120.0 . . C89 C90 H90 120.0 . . C91 C90 H90 120.0 . . C90 C91 C86 120.0 . . C90 C91 H91 120.0 . . C86 C91 H91 120.0 . . C97A C92 C93 112.5(8) . . C93 C92 C97 120.0 . . C97A C92 C93A 115.8(10) . . C97 C92 C93A 102.4(8) . . C97A C92 C89 124.2(10) . . C93 C92 C89 118.8(8) . . C97 C92 C89 121.1(8) . . C93A C92 C89 115.2(10) . . C94 C93 C92 120.0 . . C94 C93 H93 120.0 . . C92 C93 H93 120.0 . . C93 C94 C95 120.0 . . C93 C94 H94 120.0 . . C95 C94 H94 120.0 . . C96A C95 C94 111.4(8) . . C96 C95 C94 120.0 . . C96A C95 C94A 115.4(9) . . C96 C95 C94A 99.6(8) . . C96A C95 C98 129.2(10) . . C96 C95 C98 125.9(8) . . C94 C95 C98 113.9(8) . . C94A C95 C98 110.6(9) . . C97 C96 C95 120.0 . . C97 C96 H96 120.0 . . C95 C96 H96 120.0 . . C96 C97 C92 120.0 . . C96 C97 H97 120.0 . . C92 C97 H97 120.0 . . C94A C93A C92 120.9(13) . . C94A C93A H93A 119.6 . . C92 C93A H93A 119.6 . . C93A C94A C95 115.2(12) . . C93A C94A H94A 122.4 . . C95 C94A H94A 122.4 . . C95 C96A C97A 121.7(13) . . C95 C96A H96A 119.2 . . C97A C96A H96A 119.2 . . C92 C97A C96A 121.2(14) . . C92 C97A H97A 119.4 . . C96A C97A H97A 119.4 . . C99 C98 C102 120.0 . . C99 C98 C95 126.9(7) . . C102 C98 C95 113.0(7) . . C100 C99 C98 120.0 . . C100 C99 H99 120.0 . . C98 C99 H99 120.0 . . N8 C100 C99 120.0 . . N8 C100 H100 120.0 . . C99 C100 H100 120.0 . . C101 N8 C100 120.0 . . C101 N8 Cd1 121.5(4) . 1_456 C100 N8 Cd1 116.4(4) . 1_456 N8 C101 C102 120.0 . . N8 C101 H101 120.0 . . C102 C101 H101 120.0 . . C101 C102 C98 120.0 . . C101 C102 H102 120.0 . . C98 C102 H102 120.0 . . Cl1 C103 Cl2 107.6(9) . . Cl1 C103 Cl3 106.0(9) . . Cl2 C103 Cl3 112.1(10) . . Cl1 C103 H103 110.3 . . Cl2 C103 H103 110.3 . . Cl3 C103 H103 110.3 . . Cl4 C104 Cl5 109.5(8) . . Cl4 C104 Cl6 110.5(8) . . Cl5 C104 Cl6 110.1(7) . . Cl4 C104 H104 108.9 . . Cl5 C104 H104 108.9 . . Cl6 C104 H104 108.9 . . Cl9 C105 Cl8 102.2(13) . . Cl9 C105 Cl7 101.3(13) . . Cl8 C105 Cl7 102.5(13) . . Cl9 C105 H105 116.2 . . Cl8 C105 H105 116.2 . . Cl7 C105 H105 116.2 . . C89 C88A C87A 123.5(12) . . C89 C88A C87 91.2(9) . . C87A C88A C87 47.9(10) . . C89 C88A H88A 118.2 . . C87A C88A H88A 118.2 . . C87 C88A H88A 133.3 . . C86 C87A C88A 121.0(13) . . C86 C87A H87A 119.5 . . C88A C87A H87A 119.5 . . C91A C90A C89 118.6(11) . . C91A C90A H90A 120.7 . . C89 C90A H90A 120.7 . . C86 C91A C90A 118.0(12) . . C86 C91A H91A 121.0 . . C90A C91A H91A 121.0 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Cd1 N2 2.352(4) . Cd1 N6 2.473(7) . Cd1 N8 2.51(2) 1_654 Cd1 I2 2.7412(10) . Cd1 I1 2.7455(11) . Cd2 N7 2.359(7) . Cd2 N4 2.467(7) . Cd2 N3 2.476(16) 1_456 Cd2 I3 2.7423(9) . Cd2 I4 2.7579(9) . N1 C1 1.414(10) . N1 C35 1.433(11) . N1 C18 1.436(9) . C1 C6 1.386(10) . C1 C2 1.403(11) . C2 C3 1.380(12) . C2 H2 0.9500 . C3 C4 1.395(11) . C3 H3 0.9500 . C4 C5 1.409(12) . C4 C7 1.501(9) . C5 C6 1.378(11) . C5 H5 0.9500 . C6 H6 0.9500 . C7 C8 1.3900 . C7 C12 1.3900 . C8 C9 1.3900 . C8 H8 0.9500 . C9 C10 1.3900 . C9 H9 0.9500 . C10 C11 1.3900 . C10 C13 1.535(6) . C11 C12 1.3900 . C11 H11 0.9500 . C12 H12 0.9500 . C13 C17A 1.382(15) . C13 C14 1.3900 . C13 C17 1.3900 . C13 C14A 1.395(15) . C14 C15 1.3900 . C14 H14 0.9500 . C15 N2 1.3900 . C15 H15 0.9500 . N2 C16A 1.341(17) . N2 C15A 1.359(17) . N2 C16 1.3900 . C16 C17 1.3900 . C16 H16 0.9500 . C17 H17 0.9500 . C14A C15A 1.401(16) . C14A H14A 0.9500 . C15A H15A 0.9500 . C16A C17A 1.393(16) . C16A H16A 0.9500 . C17A H17A 0.9500 . C18 C19 1.380(12) . C18 C23 1.387(12) . C19 C20 1.373(11) . C19 H19 0.9500 . C20 C21 1.397(12) . C20 H20 0.9500 . C21 C22 1.387(12) . C21 C24 1.485(10) . C22 C23 1.406(10) . C22 H22 0.9500 . C23 H23 0.9500 . C24 C29 1.364(13) . C24 C25 1.411(12) . C25 C26 1.399(11) . C25 H25 0.9500 . C26 C27 1.373(13) . C26 H26 0.9500 . C27 C28 1.396(13) . C27 C30 1.508(8) . C28 C29 1.386(12) . C28 H28 0.9500 . C29 H29 0.9500 . C30 C31 1.3900 . C30 C34 1.3900 . C31 C32 1.3900 . C31 H31 0.9500 . C32 N3 1.3900 . C32 H32 0.9500 . N3 C33 1.3900 . N3 Cd2 2.476(4) 1_654 C33 C34 1.3900 . C33 H33 0.9500 . C34 H34 0.9500 . C35 C36 1.388(11) . C35 C40 1.402(11) . C36 C37 1.378(13) . C36 H36 0.9500 . C37 C38 1.403(13) . C37 H37 0.9500 . C38 C39 1.384(12) . C38 C41 1.487(12) . C39 C40 1.383(12) . C39 H39 0.9500 . C40 H40 0.9500 . C41 C42 1.386(13) . C41 C46 1.399(13) . C42 C43 1.397(13) . C42 H42 0.9500 . C43 C44 1.386(14) . C43 H43 0.9500 . C44 C45 1.390(13) . C44 C47 1.505(12) . C45 C46 1.376(12) . C45 H45 0.9500 . C46 H46 0.9500 . C47 C51 1.365(15) . C47 C48 1.376(13) . C48 C49 1.385(14) . C48 H48 0.9500 . C49 N4 1.329(13) . C49 H49 0.9500 . N4 C50 1.317(12) . C50 C51 1.408(13) . C50 H50 0.9500 . C51 H51 0.9500 . N5 C69 1.430(8) . N5 C52 1.443(9) . N5 C86 1.444(8) . C52 C57A 1.337(14) . C52 C53 1.3900 . C52 C57 1.3900 . C52 C53A 1.434(14) . C53 C54 1.3900 . C53 H53 0.9500 . C54 C55 1.3900 . C54 H54 0.9500 . C55 C56A 1.309(15) . C55 C56 1.3900 . C55 C54A 1.438(16) . C55 C58 1.514(12) . C56 C57 1.3900 . C56 H56 0.9500 . C57 H57 0.9500 . C53A C54A 1.399(14) . C53A H53A 0.9500 . C54A H54A 0.9500 . C57A C56A 1.385(14) . C57A H57A 0.9500 . C56A H56A 0.9500 . C58 C59 1.337(18) . C58 C63 1.37(2) . C59 C60 1.386(15) . C59 H59 0.9500 . C60 C61 1.424(18) . C60 H60 0.9500 . C61 C62 1.341(17) . C61 C64 1.478(12) . C62 C63 1.421(18) . C62 H62 0.9500 . C63 H63 0.9500 . C64 C65 1.363(13) . C64 C68 1.388(15) . C65 C66 1.382(13) . C65 H65 0.9500 . C66 N6 1.330(12) . C66 H66 0.9500 . N6 C67 1.308(13) . C67 C68 1.390(14) . C67 H67 0.9500 . C68 H68 0.9500 . C69 C74A 1.366(17) . C69 C70 1.3900 . C69 C74 1.3900 . C69 C70A 1.415(16) . C70 C71 1.3900 . C70 H70 0.9500 . C71 C72 1.3900 . C71 H71 0.9500 . C72 C73A 1.355(15) . C72 C71A 1.387(15) . C72 C73 1.3900 . C72 C75 1.524(9) . C73 C74 1.3900 . C73 H73 0.9500 . C74 H74 0.9500 . C70A C71A 1.394(15) . C70A H70A 0.9500 . C71A H71A 0.9500 . C73A C74A 1.392(16) . C73A H73A 0.9500 . C74A H74A 0.9500 . C75 C80 1.369(12) . C75 C76 1.395(12) . C76 C77 1.399(13) . C76 H76 0.9500 . C77 C78 1.367(13) . C77 H77 0.9500 . C78 C79 1.386(11) . C78 C81 1.498(12) . C79 C80 1.402(12) . C79 H79 0.9500 . C80 H80 0.9500 . C81 C85 1.364(13) . C81 C82 1.410(13) . C82 C83 1.400(13) . C82 H82 0.9500 . C83 N7 1.315(11) . C83 H83 0.9500 . N7 C84 1.345(11) . C84 C85 1.404(12) . C84 H84 0.9500 . C85 H85 0.9500 . C86 C87A 1.333(15) . C86 C87 1.3900 . C86 C91 1.3900 . C86 C91A 1.402(15) . C87 C88 1.3900 . C87 C88A 2.004(18) . C87 H87 0.9500 . C88 C89 1.3900 . C88 H88 0.9500 . C89 C88A 1.293(13) . C89 C90 1.3900 . C89 C90A 1.497(14) . C89 C92 1.536(8) . C90 C91 1.3900 . C90 H90 0.9500 . C91 H91 0.9500 . C92 C97A 1.330(17) . C92 C93 1.3900 . C92 C97 1.3900 . C92 C93A 1.446(16) . C93 C94 1.3900 . C93 H93 0.9500 . C94 C95 1.3900 . C94 H94 0.9500 . C95 C96A 1.327(15) . C95 C96 1.3900 . C95 C94A 1.498(15) . C95 C98 1.529(8) . C96 C97 1.3900 . C96 H96 0.9500 . C97 H97 0.9500 . C93A C94A 1.387(15) . C93A H93A 0.9500 . C94A H94A 0.9500 . C96A C97A 1.394(14) . C96A H96A 0.9500 . C97A H97A 0.9500 . C98 C99 1.3900 . C98 C102 1.3900 . C99 C100 1.3900 . C99 H99 0.9500 . C100 N8 1.3900 . C100 H100 0.9500 . N8 C101 1.3900 . N8 Cd1 2.508(5) 1_456 C101 C102 1.3900 . C101 H101 0.9500 . C102 H102 0.9500 . C103 Cl1 1.666(14) . C103 Cl2 1.671(14) . C103 Cl3 1.693(15) . C103 H103 1.0000 . C104 Cl4 1.729(13) . C104 Cl5 1.746(14) . C104 Cl6 1.762(12) . C104 H104 1.0000 . C105 Cl9 1.682(19) . C105 Cl8 1.715(19) . C105 Cl7 1.731(19) . C105 H105 1.0000 . C88A C87A 1.377(14) . C88A H88A 0.9500 . C87A H87A 0.9500 . C90A C91A 1.404(14) . C90A H90A 0.9500 . C91A H91A 0.9500 .