#------------------------------------------------------------------------------ #$Date: 2020-05-02 01:06:00 +0300 (Sat, 02 May 2020) $ #$Revision: 251387 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/64/7126488.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_7126488 loop_ _publ_author_name 'Chen, Jing' 'Chao, Meng-Yao' 'Liu, Yan' 'Xu, Bo-Wei' 'Zhang, Wen-Hua' 'Young, David James' _publ_section_title ; An N,N’-diethylformamide solvent-induced conversion cascade within a metal−organic framework single crystal ; _journal_name_full 'Chemical Communications' _journal_paper_doi 10.1039/D0CC02420A _journal_year 2020 _chemical_formula_sum 'C94 H83 Cd3 Cl3 N7 O15' _chemical_formula_weight 1994.22 _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-2016/6 _audit_update_record ; 2020-01-17 deposited with the CCDC. 2020-04-28 downloaded from the CCDC. ; _cell_angle_alpha 92.164(8) _cell_angle_beta 111.745(7) _cell_angle_gamma 117.015(7) _cell_formula_units_Z 2 _cell_length_a 16.459(5) _cell_length_b 17.028(5) _cell_length_c 20.704(6) _cell_measurement_reflns_used 9089 _cell_measurement_temperature 210(2) _cell_measurement_theta_max 26.52 _cell_measurement_theta_min 2.25 _cell_volume 4650(2) _computing_cell_refinement 'Bruker ApexII' _computing_data_collection 'Bruker ApexII' _computing_data_reduction 'Bruker ApexII' _computing_molecular_graphics 'SHELXL-2016/6 (Sheldrick, 2016)' _computing_publication_material 'publCIF (Westrip, 2010)' _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _computing_structure_solution 'SHELXL-2016/6 (Sheldrick, 2016)' _diffrn_ambient_temperature 210(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.990 _diffrn_measurement_device_type 'Bruker Apex II' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1377 _diffrn_reflns_av_unetI/netI 0.1260 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.990 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_number 160751 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.990 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.314 _diffrn_reflns_theta_min 2.187 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.831 _exptl_absorpt_correction_T_max 0.920 _exptl_absorpt_correction_T_min 0.819 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Sheldrick, G.M. SADABS (Program for Scaling and Correction of Area Detector Data), version 2008/1; University of G\"ottingen: G\"ottingen, Germany, 2008. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.424 _exptl_crystal_description block _exptl_crystal_F_000 2022 _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _refine_diff_density_max 4.731 _refine_diff_density_min -1.357 _refine_diff_density_rms 0.160 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1230 _refine_ls_number_reflns 22923 _refine_ls_number_restraints 449 _refine_ls_restrained_S_all 1.039 _refine_ls_R_factor_all 0.1693 _refine_ls_R_factor_gt 0.0848 _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^)+(0.0768P)^2^+46.3638P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1957 _refine_ls_wR_factor_ref 0.2304 _reflns_Friedel_coverage 0.000 _reflns_number_gt 12911 _reflns_number_total 22923 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0cc02420a2.cif _cod_data_source_block CD3_180min _cod_database_code 7126488 _publcif_datablock.id {a72130e1-89bf-4624-a6d0-930b15398649} _shelx_shelxl_version_number 2016/6 _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 0.819 _shelx_estimated_absorpt_t_max 0.921 _shelx_res_file ; TITL b181105e_0m_a.res in P-1 CD3.res created by SHELXL-2016/6 at 10:32:30 on 12-Oct-2019 REM Old TITL B181105E_0m in P-1 REM SHELXT solution in P-1: R1 0.195, Rweak 0.027, Alpha 0.112 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C95 C91 O14 Cd3 CELL 0.71073 16.4589 17.0281 20.7041 92.164 111.745 117.015 ZERR 2 0.0049 0.0049 0.0064 0.008 0.007 0.007 LATT 1 SFAC C H Cd Cl N O UNIT 188 166 6 6 14 30 L.S. 30 PLAN 10 SIZE 0.1 0.2 0.25 TEMP -63 list 4 fmap 2 53 ACTA DFIX 1.25 0.02 O16 C95 O17 C102 DFIX 1.32 0.02 C95 N8 C102 N9 DFIX 1.45 0.02 N8 C98 N8 C96 N9 C100 N9 C101 DFIX 1.52 0.02 C99 C98 C97 C96 C101 C104 C100 C103 DANG 2.27 0.04 O16 N8 O17 N9 DANG 2.45 0.04 C95 C98 C95 C96 C101 C102 C100 C102 DANG 2.50 0.04 N8 C99 N8 C97 N9 C104 N9 C103 SIMU O16 > C99 DELU O16 > C99 SIMU O1 > C5A DELU O1 > C5A SIMU O8 > C38A DELU O8 > C38A SADI C1 N1 C1 N1A EADP O17 N9 C100 C101 C102 C103 C104 EADP O8 O8A WGHT 0.076800 46.363800 FVAR 0.21997 0.81100 0.78727 CD1 3 0.636596 0.800591 0.086570 11.00000 0.02044 0.02440 = 0.03678 0.01173 0.01362 0.01353 CD2 3 0.715905 0.698136 0.260707 11.00000 0.01762 0.02691 = 0.03273 0.01045 0.01041 0.01116 CD3 3 0.816025 0.615534 0.441601 11.00000 0.01920 0.02121 = 0.03365 0.00943 0.01063 0.01096 O2 6 0.539222 0.772579 0.144463 11.00000 0.03102 0.02903 = 0.05504 0.01782 0.02769 0.01790 O3 6 0.560627 0.678955 0.213508 11.00000 0.02510 0.04462 = 0.04952 0.02340 0.01560 0.02032 O4 6 -0.273248 0.731619 0.153896 11.00000 0.03428 0.03784 = 0.03451 0.01443 0.01989 0.02485 O5 6 -0.391300 0.645517 0.045638 11.00000 0.03416 0.05244 = 0.04439 0.00751 0.00709 0.03185 O6 6 -0.343607 -0.060226 0.077979 11.00000 0.03921 0.02124 = 0.08131 0.01479 0.02809 0.00750 O7 6 -0.199691 -0.035231 0.163240 11.00000 0.06622 0.03819 = 0.08273 0.03223 0.02531 0.03009 O9 6 0.876176 0.729492 0.307451 11.00000 0.01921 0.08028 = 0.04570 0.02242 0.01438 0.01979 O10 6 0.919897 0.659613 0.391260 11.00000 0.03665 0.05276 = 0.08618 0.04177 0.04323 0.02571 O11 6 1.688841 1.485279 0.448088 11.00000 0.03798 0.02514 = 0.06890 0.01766 0.02805 0.01588 O12 6 1.784164 1.466319 0.405988 11.00000 0.03765 0.02426 = 0.05513 0.01594 0.02884 0.01254 O13 6 1.706844 0.666154 0.371286 11.00000 0.02683 0.02432 = 0.04120 0.01077 0.01744 0.01768 O14 6 1.801718 0.734517 0.486292 11.00000 0.04059 0.04598 = 0.03764 0.00210 0.00536 0.03303 N3 5 0.624071 0.540212 0.215652 11.00000 0.03352 0.03019 = 0.03328 0.00847 0.01209 0.01794 N4 5 0.225517 -0.098448 0.120781 11.00000 0.05804 0.03570 = 0.07512 0.00950 0.03729 0.01278 N5 5 0.941023 0.641826 0.551864 11.00000 0.03055 0.03831 = 0.03790 0.00575 0.00963 0.02189 N6 5 1.490726 0.746931 0.978200 11.00000 0.02879 0.04004 = 0.03837 0.01438 0.01266 0.02176 O1 6 0.754693 0.828004 0.035134 11.00000 0.04235 0.05876 = 0.05794 0.02997 0.02881 0.03093 C1 1 0.842151 0.854699 0.081978 11.00000 0.03831 0.05649 = 0.08887 0.04003 0.03849 0.02636 PART 1 AFIX 43 H1A 2 0.852010 0.865492 0.129880 21.00000 -1.20000 AFIX 43 PART 2 H1B 2 0.863785 0.873331 0.131571 -21.00000 -1.20000 AFIX 0 PART 0 PART 1 N1 5 0.922450 0.869631 0.072543 21.00000 0.04825 0.08236 = 0.08815 0.04690 0.04245 0.04319 C2 1 0.914653 0.850493 0.001209 21.00000 0.04991 0.09712 = 0.09353 0.04834 0.04702 0.04465 AFIX 23 H2A 2 0.974866 0.898356 -0.001499 21.00000 -1.20000 H2B 2 0.855289 0.850911 -0.033691 21.00000 -1.20000 AFIX 0 C3 1 0.905427 0.760996 -0.017528 21.00000 0.15453 0.13023 = 0.13469 0.03772 0.09085 0.08945 AFIX 33 H3A 2 0.900357 0.750244 -0.065575 21.00000 -1.50000 H3B 2 0.964682 0.760794 0.016448 21.00000 -1.50000 H3C 2 0.845206 0.713388 -0.015717 21.00000 -1.50000 AFIX 0 C4 1 1.023602 0.907665 0.137048 21.00000 0.03889 0.09633 = 0.09167 0.04903 0.03981 0.03692 AFIX 23 H4A 2 1.012106 0.888370 0.178370 21.00000 -1.20000 H4B 2 1.061788 0.882089 0.127358 21.00000 -1.20000 AFIX 0 C5 1 1.082564 1.004112 0.154879 21.00000 0.06867 0.09623 = 0.11786 0.02034 0.03146 0.04049 AFIX 33 H5A 2 1.146331 1.024495 0.196499 21.00000 -1.50000 H5B 2 1.095675 1.023722 0.114640 21.00000 -1.50000 H5C 2 1.045966 1.030006 0.165679 21.00000 -1.50000 AFIX 0 PART 2 SAME N1 > C5 N1A 5 0.900923 0.853165 0.051933 -21.00000 0.04761 0.08790 = 0.09742 0.04250 0.04416 0.03751 C2A 1 0.869763 0.838043 -0.025332 -21.00000 0.06083 0.09759 = 0.09912 0.03953 0.05054 0.04277 AFIX 23 H2A1 2 0.920633 0.888341 -0.035004 -21.00000 -1.20000 H2A2 2 0.805355 0.836937 -0.048967 -21.00000 -1.20000 AFIX 0 C3A 1 0.857859 0.751048 -0.055238 -21.00000 0.09566 0.13295 = 0.13631 -0.00448 0.03495 0.06464 AFIX 33 H3A1 2 0.837165 0.742544 -0.106545 -21.00000 -1.50000 H3A2 2 0.921874 0.752480 -0.032405 -21.00000 -1.50000 H3A3 2 0.806741 0.701141 -0.046350 -21.00000 -1.50000 AFIX 0 C4A 1 1.007831 0.870097 0.095483 -21.00000 0.04458 0.11123 = 0.11234 0.04624 0.04453 0.04027 AFIX 23 H4A1 2 1.057098 0.933083 0.100234 -21.00000 -1.20000 H4A2 2 1.016235 0.862482 0.143805 -21.00000 -1.20000 AFIX 0 C5A 1 1.028631 0.810272 0.063578 -21.00000 0.09436 0.16451 = 0.12840 0.04675 0.03874 0.09970 AFIX 33 H5A1 2 1.097111 0.823774 0.093174 -21.00000 -1.50000 H5A2 2 0.981046 0.747825 0.059695 -21.00000 -1.50000 H5A3 2 1.021916 0.818437 0.016118 -21.00000 -1.50000 AFIX 0 PART 0 C6 1 0.508339 0.707962 0.172218 11.00000 0.02341 0.02809 = 0.02951 0.00649 0.01603 0.01061 C7 1 0.396688 0.657147 0.155199 11.00000 0.02801 0.02526 = 0.03038 0.00654 0.01413 0.01466 C8 1 0.356574 0.577307 0.175423 11.00000 0.02631 0.03439 = 0.05683 0.02009 0.02015 0.01979 AFIX 43 H8 2 0.399323 0.556354 0.202195 11.00000 -1.20000 AFIX 0 C9 1 0.254484 0.527856 0.156830 11.00000 0.02713 0.02963 = 0.05746 0.02173 0.02427 0.01490 AFIX 43 H9 2 0.228303 0.472014 0.169211 11.00000 -1.20000 AFIX 0 C10 1 0.189029 0.558046 0.120315 11.00000 0.02310 0.03318 = 0.04191 0.01170 0.01911 0.01703 C11 1 0.229855 0.639680 0.101397 11.00000 0.03187 0.02928 = 0.04331 0.01506 0.02188 0.01954 C12 1 0.332161 0.688348 0.117668 11.00000 0.02891 0.03935 = 0.03537 0.01581 0.01729 0.02296 AFIX 43 H12 2 0.358148 0.742707 0.103301 11.00000 -1.20000 AFIX 0 C13 1 0.079447 0.504983 0.103812 11.00000 0.02393 0.02922 = 0.05698 0.01880 0.02363 0.01832 C14 1 0.032835 0.411906 0.098183 11.00000 0.03145 0.03409 = 0.05658 0.02308 0.02725 0.02480 AFIX 43 H14 2 0.069111 0.381653 0.100600 11.00000 -1.20000 AFIX 0 C15 1 -0.068440 0.362009 0.088867 11.00000 0.02515 0.02326 = 0.05511 0.01377 0.02260 0.01204 C16 1 -0.120675 0.409654 0.082895 11.00000 0.02262 0.02515 = 0.05145 0.01090 0.02011 0.01428 AFIX 43 H16 2 -0.188726 0.377469 0.075186 11.00000 -1.20000 AFIX 0 C17 1 -0.076286 0.500663 0.087871 11.00000 0.02900 0.02879 = 0.04655 0.01408 0.01859 0.02177 C18 1 0.023532 0.549023 0.098396 11.00000 0.02753 0.02254 = 0.05319 0.01572 0.02358 0.01374 AFIX 43 H18 2 0.054265 0.611955 0.101960 11.00000 -1.20000 AFIX 0 C19 1 -0.133412 0.549145 0.087583 11.00000 0.02334 0.02535 = 0.05501 0.01511 0.02250 0.01589 C20 1 -0.230063 0.516841 0.032634 11.00000 0.02901 0.02780 = 0.04682 0.01038 0.01660 0.01826 AFIX 43 H20 2 -0.256249 0.469300 -0.006935 11.00000 -1.20000 AFIX 0 C21 1 -0.287723 0.554770 0.036249 11.00000 0.02263 0.03574 = 0.02949 0.00918 0.00548 0.01829 AFIX 43 H21 2 -0.353201 0.532377 -0.000545 11.00000 -1.20000 AFIX 0 C22 1 -0.247952 0.626989 0.095221 11.00000 0.02520 0.03002 = 0.03701 0.01600 0.01676 0.01929 C23 1 -0.151493 0.659135 0.148693 11.00000 0.03154 0.03107 = 0.03573 0.00361 0.01120 0.02086 AFIX 43 H23 2 -0.124459 0.707155 0.188147 11.00000 -1.20000 AFIX 0 C24 1 -0.094051 0.621017 0.144621 11.00000 0.01327 0.03702 = 0.04052 0.00838 0.00690 0.01375 AFIX 43 H24 2 -0.028019 0.644236 0.180870 11.00000 -1.20000 AFIX 0 C25 1 -0.311047 0.668599 0.097680 11.00000 0.02739 0.02703 = 0.03767 0.01542 0.02049 0.01595 C27 1 -0.055820 0.230974 0.135431 11.00000 0.02408 0.02652 = 0.05350 0.01086 0.01384 0.01201 AFIX 43 H27 2 0.015054 0.268303 0.158540 11.00000 -1.20000 AFIX 0 C28 1 -0.098974 0.143346 0.144038 11.00000 0.03648 0.02777 = 0.05370 0.01322 0.02000 0.02117 AFIX 43 H28 2 -0.057619 0.122145 0.172542 11.00000 -1.20000 AFIX 0 C29 1 -0.203051 0.086995 0.110638 11.00000 0.02979 0.02199 = 0.04028 0.01132 0.01892 0.01017 C30 1 -0.262526 0.119352 0.066369 11.00000 0.02920 0.02517 = 0.04543 0.00871 0.01568 0.01353 AFIX 43 H30 2 -0.333267 0.081201 0.042892 11.00000 -1.20000 AFIX 0 C31 1 -0.219881 0.204890 0.056712 11.00000 0.02415 0.03108 = 0.05335 0.01675 0.02043 0.01447 AFIX 43 H31 2 -0.261591 0.223575 0.025014 11.00000 -1.20000 AFIX 0 C32 1 -0.114020 0.266556 0.093309 11.00000 0.03181 0.02875 = 0.05350 0.01997 0.02835 0.02119 C33 1 -0.250348 -0.008769 0.118119 11.00000 0.04742 0.02523 = 0.05945 0.01063 0.03410 0.01666 PART 1 O8 6 0.796257 0.845514 0.317950 31.00000 0.08939 0.02776 = 0.08232 0.00858 0.03191 0.01626 N2 5 0.865257 0.991873 0.366928 31.00000 0.07048 0.03575 = 0.07445 -0.00263 0.02062 0.00850 C34 1 0.786041 0.905055 0.331249 31.00000 0.07704 0.03851 = 0.06997 0.01323 0.03002 0.01685 AFIX 43 H34 2 0.719786 0.894091 0.317008 31.00000 -1.20000 AFIX 0 C35 1 0.971376 1.010447 0.387548 31.00000 0.07635 0.07840 = 0.10486 -0.00524 0.04101 0.01091 AFIX 23 H35A 2 0.973959 0.954566 0.392836 31.00000 -1.20000 H35B 2 1.018067 1.056210 0.433469 31.00000 -1.20000 AFIX 0 C36 1 1.002114 1.044960 0.328802 31.00000 0.09045 0.11952 = 0.12292 0.02770 0.04860 0.02064 AFIX 33 H36A 2 1.070407 1.057286 0.341244 31.00000 -1.50000 H36B 2 0.955775 0.999139 0.283631 31.00000 -1.50000 H36C 2 0.999732 1.100433 0.324123 31.00000 -1.50000 AFIX 0 C37 1 0.842797 1.060664 0.390170 31.00000 0.09921 0.03673 = 0.10453 0.01738 0.02851 0.02835 AFIX 23 H37A 2 0.859725 1.108420 0.364409 31.00000 -1.20000 H37B 2 0.769891 1.031193 0.376228 31.00000 -1.20000 AFIX 0 C38 1 0.894232 1.100704 0.462881 31.00000 0.12349 0.08259 = 0.11610 -0.01711 0.05689 0.02536 AFIX 33 H38A 2 0.875664 1.144374 0.473680 31.00000 -1.50000 H38B 2 0.876620 1.054279 0.488972 31.00000 -1.50000 H38C 2 0.966592 1.131624 0.477135 31.00000 -1.50000 AFIX 0 PART 2 SAME O8A > C38A O8A 6 0.775936 0.845028 0.295124 -31.00000 0.08939 0.02776 = 0.08232 0.00858 0.03191 0.01626 N2A 5 0.898085 0.996259 0.344476 -31.00000 0.06467 0.04855 = 0.09022 -0.00163 0.03310 0.01625 C34A 1 0.832295 0.898891 0.305026 -31.00000 0.07329 0.04928 = 0.07382 0.00927 0.03486 0.01830 AFIX 43 H34A 2 0.863279 0.888578 0.278188 -31.00000 -1.20000 AFIX 0 C35A 1 0.934288 1.064386 0.317778 -31.00000 0.06898 0.05901 = 0.09833 -0.00295 0.04465 0.00342 AFIX 23 H35C 2 0.939395 1.117044 0.343676 -31.00000 -1.20000 H35D 2 0.886070 1.049464 0.267575 -31.00000 -1.20000 AFIX 0 C36A 1 1.060060 1.097497 0.321100 -31.00000 0.06297 0.11149 = 0.15903 0.05638 0.04910 0.02970 AFIX 33 H36D 2 1.081024 1.148863 0.300017 -31.00000 -1.50000 H36E 2 1.109192 1.114339 0.370645 -31.00000 -1.50000 H36F 2 1.055749 1.046609 0.294376 -31.00000 -1.50000 AFIX 0 C37A 1 0.908804 1.011756 0.417317 -31.00000 0.08661 0.05179 = 0.09165 -0.00042 0.03965 0.02204 AFIX 23 H37C 2 0.870513 1.042441 0.416250 -31.00000 -1.20000 H37D 2 0.869083 0.950807 0.422521 -31.00000 -1.20000 AFIX 0 C38A 1 0.978478 1.047694 0.471299 -31.00000 0.15077 0.09384 = 0.09655 -0.02438 0.01804 0.00401 AFIX 33 H38D 2 0.957301 1.045201 0.509466 -31.00000 -1.50000 H38E 2 1.017980 1.017733 0.478362 -31.00000 -1.50000 H38F 2 1.019431 1.110725 0.471997 -31.00000 -1.50000 AFIX 0 PART 0 C39 1 0.644303 0.485224 0.254888 11.00000 0.03321 0.03383 = 0.03408 0.00783 0.01065 0.01358 AFIX 43 H39 2 0.706391 0.511653 0.296184 11.00000 -1.20000 AFIX 0 C40 1 0.580112 0.391794 0.238989 11.00000 0.05126 0.03113 = 0.03861 0.00929 0.01798 0.02238 AFIX 43 H40 2 0.597855 0.357521 0.270057 11.00000 -1.20000 AFIX 0 C41 1 0.489176 0.349253 0.176605 11.00000 0.03702 0.03076 = 0.03479 0.00999 0.01779 0.01480 C42 1 0.467747 0.405430 0.134595 11.00000 0.02414 0.03741 = 0.03747 0.00609 0.00747 0.01349 AFIX 43 H42 2 0.407544 0.380005 0.091873 11.00000 -1.20000 AFIX 0 C43 1 0.534377 0.498467 0.155210 11.00000 0.03659 0.03302 = 0.03854 0.01641 0.01743 0.01788 AFIX 43 H43 2 0.516949 0.534605 0.126140 11.00000 -1.20000 AFIX 0 C44 1 0.419000 0.251459 0.152081 11.00000 0.03930 0.04013 = 0.04205 0.01492 0.02303 0.01693 AFIX 43 H44 2 0.364181 0.229392 0.106362 11.00000 -1.20000 AFIX 0 C45 1 0.426081 0.190099 0.189383 11.00000 0.05171 0.03991 = 0.04380 0.01081 0.01859 0.01940 AFIX 43 H45 2 0.480128 0.211967 0.235464 11.00000 -1.20000 AFIX 0 C46 1 0.355503 0.091240 0.163429 11.00000 0.04342 0.03422 = 0.05028 0.01345 0.02594 0.01925 C47 1 0.357058 0.037408 0.213050 11.00000 0.05554 0.04823 = 0.04892 0.01671 0.02202 0.02907 AFIX 43 H47 2 0.402707 0.064088 0.261819 11.00000 -1.20000 AFIX 0 C48 1 0.289540 -0.056715 0.188805 11.00000 0.05717 0.04349 = 0.07880 0.02632 0.03792 0.02281 AFIX 43 H48 2 0.289841 -0.091931 0.222687 11.00000 -1.20000 AFIX 0 C49 1 0.225910 -0.048062 0.074476 11.00000 0.04660 0.04687 = 0.05172 0.00934 0.02705 0.01806 AFIX 43 H49 2 0.181055 -0.077443 0.025884 11.00000 -1.20000 AFIX 0 C50 1 0.288765 0.046784 0.092533 11.00000 0.05166 0.04034 = 0.05235 0.01828 0.03336 0.02213 AFIX 43 H50 2 0.285431 0.079419 0.056938 11.00000 -1.20000 AFIX 0 C51 1 0.938099 0.713422 0.352912 11.00000 0.01835 0.03468 = 0.03985 0.00863 0.01487 0.01531 C52 1 1.046262 0.765598 0.363126 11.00000 0.01612 0.03331 = 0.03856 0.01473 0.01522 0.01129 C53 1 1.116982 0.744744 0.408942 11.00000 0.02775 0.04757 = 0.05221 0.02977 0.02495 0.02126 AFIX 43 H53 2 1.097070 0.698542 0.432733 11.00000 -1.20000 AFIX 0 C54 1 1.216792 0.793073 0.418817 11.00000 0.01793 0.04163 = 0.05410 0.02288 0.01729 0.01484 AFIX 43 H54 2 1.264119 0.779378 0.450123 11.00000 -1.20000 AFIX 0 C55 1 1.249282 0.861613 0.383631 11.00000 0.02139 0.02699 = 0.03782 0.01021 0.01764 0.01207 C56 1 1.177176 0.880847 0.338950 11.00000 0.02417 0.03319 = 0.04354 0.02156 0.01986 0.01488 AFIX 43 H56 2 1.196297 0.926743 0.314758 11.00000 -1.20000 AFIX 0 C57 1 1.078092 0.833821 0.329465 11.00000 0.02751 0.03844 = 0.04269 0.01486 0.01238 0.02115 AFIX 43 H57 2 1.031263 0.848802 0.299271 11.00000 -1.20000 AFIX 0 C58 1 1.355026 0.909742 0.393760 11.00000 0.02379 0.02571 = 0.03125 0.01030 0.01471 0.01336 C59 1 1.409602 0.864489 0.400445 11.00000 0.02436 0.02236 = 0.04147 0.01261 0.01804 0.01187 AFIX 43 H59 2 1.377065 0.801598 0.396990 11.00000 -1.20000 AFIX 0 C60 1 1.511299 0.910182 0.412137 11.00000 0.01839 0.02509 = 0.03170 0.00958 0.01380 0.01143 C61 1 1.557807 1.002603 0.417066 11.00000 0.01851 0.02214 = 0.03269 0.00833 0.01305 0.00889 AFIX 43 H61 2 1.626428 1.034569 0.426153 11.00000 -1.20000 AFIX 0 C62 1 1.505291 1.049550 0.408871 11.00000 0.01824 0.02395 = 0.03578 0.00844 0.01409 0.00831 C63 1 1.404485 1.002668 0.396795 11.00000 0.02621 0.02122 = 0.04413 0.01465 0.02290 0.01444 AFIX 43 H63 2 1.368718 1.034059 0.390524 11.00000 -1.20000 AFIX 0 C64 1 1.557089 1.148829 0.410905 11.00000 0.01909 0.01956 = 0.04006 0.01255 0.01410 0.00920 C65 1 1.628508 1.183699 0.385371 11.00000 0.03139 0.02578 = 0.04562 0.01041 0.02589 0.01579 AFIX 43 H65 2 1.643473 1.144908 0.364755 11.00000 -1.20000 AFIX 0 C66 1 1.679410 1.276850 0.389792 11.00000 0.03165 0.02857 = 0.04629 0.01794 0.02525 0.01595 AFIX 43 H66 2 1.729398 1.300316 0.372914 11.00000 -1.20000 AFIX 0 C67 1 1.657415 1.335034 0.418591 11.00000 0.02702 0.02331 = 0.03720 0.00896 0.01571 0.01179 C68 1 1.583807 1.298880 0.443505 11.00000 0.02860 0.02673 = 0.04809 0.01394 0.02032 0.01766 AFIX 43 H68 2 1.567785 1.337348 0.463313 11.00000 -1.20000 AFIX 0 C69 1 1.533588 1.206444 0.439465 11.00000 0.03030 0.02501 = 0.05449 0.01725 0.02847 0.01478 AFIX 43 H69 2 1.483390 1.182642 0.456133 11.00000 -1.20000 AFIX 0 C70 1 1.713663 1.434409 0.425121 11.00000 0.02406 0.02511 = 0.04944 0.01703 0.01649 0.01223 C71 1 1.566263 0.860956 0.417332 11.00000 0.02216 0.02347 = 0.03542 0.01324 0.01603 0.01214 C72 1 1.523851 0.779908 0.366856 11.00000 0.02462 0.03237 = 0.04217 0.01243 0.01559 0.01775 AFIX 43 H72 2 1.457535 0.754956 0.330548 11.00000 -1.20000 AFIX 0 C73 1 1.577391 0.735465 0.369122 11.00000 0.02764 0.02452 = 0.04018 0.01014 0.01405 0.01319 AFIX 43 H73 2 1.547645 0.681552 0.334244 11.00000 -1.20000 AFIX 0 C74 1 1.675779 0.771111 0.423462 11.00000 0.02825 0.02687 = 0.03527 0.01369 0.01706 0.01790 C75 1 1.717025 0.849344 0.474626 11.00000 0.02293 0.03722 = 0.03653 0.00969 0.00758 0.01728 AFIX 43 H75 2 1.781475 0.871677 0.512766 11.00000 -1.20000 AFIX 0 C76 1 1.664834 0.896344 0.470975 11.00000 0.02877 0.03411 = 0.03967 0.00899 0.01481 0.02155 AFIX 43 H76 2 1.696152 0.951734 0.504640 11.00000 -1.20000 AFIX 0 C77 1 1.731822 0.721615 0.426365 11.00000 0.02211 0.02499 = 0.04322 0.01450 0.01461 0.01261 C78 1 0.992432 0.597302 0.559817 11.00000 0.03686 0.05360 = 0.03567 0.00074 0.00819 0.02941 AFIX 43 H78 2 0.974803 0.554457 0.519913 11.00000 -1.20000 AFIX 0 C79 1 1.070411 0.612331 0.624701 11.00000 0.03184 0.05352 = 0.05405 0.01307 0.01215 0.03104 AFIX 43 H79 2 1.104408 0.579623 0.628431 11.00000 -1.20000 AFIX 0 C80 1 1.098433 0.675945 0.684432 11.00000 0.03181 0.04284 = 0.03524 0.01259 0.01188 0.01718 C81 1 1.045221 0.721357 0.675613 11.00000 0.05087 0.05435 = 0.03438 0.00610 0.00721 0.03130 AFIX 43 H81 2 1.061496 0.765251 0.714218 11.00000 -1.20000 AFIX 0 C82 1 0.967855 0.701240 0.609262 11.00000 0.03954 0.04463 = 0.03939 0.00638 0.00915 0.02596 AFIX 43 H82 2 0.931593 0.731965 0.604493 11.00000 -1.20000 AFIX 0 C83 1 1.182650 0.698557 0.755294 11.00000 0.03777 0.04462 = 0.04559 0.01535 0.01798 0.01987 AFIX 43 H83 2 1.204460 0.751340 0.788355 11.00000 -1.20000 AFIX 0 C84 1 1.229486 0.654634 0.776992 11.00000 0.03588 0.04517 = 0.04883 0.01169 0.01464 0.02100 AFIX 43 H84 2 1.206210 0.599384 0.746254 11.00000 -1.20000 AFIX 0 C85 1 1.318576 0.685754 0.847953 11.00000 0.02586 0.05366 = 0.04791 0.01429 0.01693 0.01921 C86 1 1.340730 0.626265 0.882160 11.00000 0.02625 0.04403 = 0.03880 0.01238 0.01138 0.01660 AFIX 43 H86 2 1.297981 0.563248 0.861963 11.00000 -1.20000 AFIX 0 C87 1 1.425995 0.658735 0.946462 11.00000 0.02787 0.04001 = 0.04045 0.01826 0.01700 0.01857 AFIX 43 H87 2 1.439173 0.616265 0.969165 11.00000 -1.20000 AFIX 0 C88 1 1.469020 0.807416 0.946125 11.00000 0.04323 0.04181 = 0.04707 0.01871 0.01384 0.02664 AFIX 43 H88 2 1.512153 0.870003 0.968115 11.00000 -1.20000 AFIX 0 C89 1 1.383652 0.778305 0.880960 11.00000 0.03787 0.05058 = 0.05799 0.02245 0.01681 0.02918 AFIX 43 H89 2 1.370106 0.821252 0.859350 11.00000 -1.20000 AFIX 0 O16 6 0.268436 0.122857 0.351269 10.50000 0.07689 0.08407 = 0.12659 0.03776 0.01600 0.02771 N8 5 0.321317 0.266737 0.340367 10.50000 0.06500 0.07639 = 0.06908 0.02406 0.02524 0.03700 C95 1 0.305167 0.184002 0.327838 10.50000 0.04327 0.07671 = 0.07637 0.01821 -0.00135 0.02982 AFIX 43 H95 2 0.326580 0.171492 0.294493 10.50000 -1.20000 AFIX 0 C96 1 0.299540 0.305439 0.388148 10.50000 0.07844 0.07722 = 0.06531 0.05044 0.05038 0.03282 AFIX 23 H96A 2 0.252643 0.255897 0.401188 10.50000 -1.20000 H96B 2 0.263802 0.335782 0.362493 10.50000 -1.20000 AFIX 0 C97 1 0.388430 0.373424 0.456994 10.50000 0.08237 0.08848 = 0.07561 0.03067 0.05470 0.05021 AFIX 33 H97A 2 0.363894 0.395214 0.485353 10.50000 -1.50000 H97B 2 0.423501 0.344159 0.484232 10.50000 -1.50000 H97C 2 0.434702 0.424344 0.445392 10.50000 -1.50000 AFIX 0 C98 1 0.369566 0.332410 0.302478 10.50000 0.10583 0.10723 = 0.07674 0.03022 0.06824 0.04808 AFIX 23 H98A 2 0.422456 0.324276 0.297621 10.50000 -1.20000 H98B 2 0.400474 0.395041 0.329502 10.50000 -1.20000 AFIX 0 C99 1 0.288361 0.313909 0.230319 10.50000 0.18239 0.15031 = 0.10179 0.07279 0.07826 0.12682 AFIX 33 H99A 2 0.317172 0.355623 0.204004 10.50000 -1.50000 H99B 2 0.258464 0.251805 0.204118 10.50000 -1.50000 H99C 2 0.236580 0.322255 0.235857 10.50000 -1.50000 AFIX 0 O17 6 1.031268 0.522235 0.276101 10.50000 0.05384 0.04647 = 0.03156 0.01261 0.00601 -0.00474 N9 5 1.151962 0.508860 0.317822 10.50000 0.05384 0.04647 = 0.03156 0.01261 0.00601 -0.00474 C100 1 1.232312 0.536564 0.382662 10.50000 0.05384 0.04647 = 0.03156 0.01261 0.00601 -0.00474 AFIX 23 H10A 2 1.222000 0.486049 0.405945 10.50000 -1.20000 H10B 2 1.239138 0.586237 0.413710 10.50000 -1.20000 AFIX 0 C101 1 1.116170 0.425051 0.277061 10.50000 0.05384 0.04647 = 0.03156 0.01261 0.00601 -0.00474 AFIX 23 H10C 2 1.090823 0.430506 0.227511 10.50000 -1.20000 H10D 2 1.055764 0.384851 0.283443 10.50000 -1.20000 AFIX 0 C102 1 1.119431 0.564979 0.297609 10.50000 0.05384 0.04647 = 0.03156 0.01261 0.00601 -0.00474 AFIX 43 H102 2 1.158607 0.626801 0.299853 10.50000 -1.20000 AFIX 0 C103 1 1.332521 0.570531 0.370961 10.50000 0.05384 0.04647 = 0.03156 0.01261 0.00601 -0.00474 AFIX 33 H10E 2 1.390396 0.590481 0.417031 10.50000 -1.50000 H10F 2 1.325456 0.520924 0.340505 10.50000 -1.50000 H10G 2 1.342541 0.620807 0.348246 10.50000 -1.50000 AFIX 0 C104 1 1.161141 0.372156 0.276364 10.50000 0.05384 0.04647 = 0.03156 0.01261 0.00601 -0.00474 AFIX 33 H10H 2 1.112168 0.315575 0.239655 10.50000 -1.50000 H10I 2 1.218958 0.405355 0.266083 10.50000 -1.50000 H10J 2 1.183362 0.359001 0.322871 10.50000 -1.50000 AFIX 0 C105 1 0.562463 0.959244 0.187300 11.00000 0.06710 0.04224 = 0.06225 0.02259 0.03524 0.03282 AFIX 13 H10 2 0.582041 0.918291 0.170493 11.00000 -1.20000 AFIX 0 CL1 4 0.671270 1.068264 0.229948 11.00000 0.08581 0.05965 = 0.07164 0.01691 0.02764 0.02148 CL2 4 0.515947 0.916661 0.248869 11.00000 0.11082 0.07885 = 0.07435 0.03616 0.06113 0.04389 CL3 4 0.470000 0.964264 0.112363 11.00000 0.07669 0.09061 = 0.07045 0.03260 0.03070 0.05013 HKLF 4 REM b181105e_0m_a.res in P-1 REM R1 = 0.0848 for 12911 Fo > 4sig(Fo) and 0.1693 for all 22923 data REM 1230 parameters refined using 449 restraints END WGHT 0.0785 44.8496 REM Highest difference peak 4.731, deepest hole -1.357, 1-sigma level 0.160 Q1 1 1.2144 0.6547 0.2794 11.00000 0.05 4.73 Q2 1 1.2316 0.5807 0.3834 11.00000 0.05 1.70 Q3 1 1.1604 0.4122 0.3017 11.00000 0.05 1.43 Q4 1 1.1956 0.3651 0.2404 11.00000 0.05 1.42 Q5 1 1.1242 0.3587 0.2765 11.00000 0.05 1.34 Q6 1 0.2993 0.3283 0.3221 11.00000 0.05 1.26 Q7 1 1.0750 0.5397 0.2985 11.00000 0.05 1.13 Q8 1 0.4521 0.4672 0.3383 11.00000 0.05 1.07 Q9 1 0.6855 0.8359 0.0775 11.00000 0.05 1.03 Q10 1 1.1785 0.5586 0.2997 11.00000 0.05 0.96 ; _shelx_res_checksum 58431 _publcif_funding_html ; ; 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 0.63660(4) 0.80059(4) 0.08657(3) 0.02570(15) Uani 1 1 d . . . . . Cd2 Cd 0.71590(4) 0.69814(4) 0.26071(3) 0.02588(15) Uani 1 1 d . . . . . Cd3 Cd 0.81602(4) 0.61553(4) 0.44160(3) 0.02457(15) Uani 1 1 d . . . . . O2 O 0.5392(4) 0.7726(4) 0.1445(3) 0.0339(13) Uani 1 1 d . . . . . O3 O 0.5606(4) 0.6790(4) 0.2135(3) 0.0384(14) Uani 1 1 d . . . . . O4 O -0.2732(4) 0.7316(4) 0.1539(3) 0.0308(13) Uani 1 1 d . . . . . O5 O -0.3913(4) 0.6455(4) 0.0456(3) 0.0429(15) Uani 1 1 d . . . . . O6 O -0.3436(5) -0.0602(4) 0.0780(4) 0.0499(18) Uani 1 1 d . . . . . O7 O -0.1997(6) -0.0352(5) 0.1632(4) 0.063(2) Uani 1 1 d . . . . . O9 O 0.8762(4) 0.7295(5) 0.3075(3) 0.0504(18) Uani 1 1 d . . . . . O10 O 0.9199(5) 0.6596(5) 0.3913(4) 0.0507(18) Uani 1 1 d . . . . . O11 O 1.6888(4) 1.4853(4) 0.4481(4) 0.0422(15) Uani 1 1 d . . . . . O12 O 1.7842(4) 1.4663(4) 0.4060(3) 0.0372(14) Uani 1 1 d . . . . . O13 O 1.7068(4) 0.6662(3) 0.3713(3) 0.0277(12) Uani 1 1 d . . . . . O14 O 1.8017(5) 0.7345(4) 0.4863(3) 0.0408(15) Uani 1 1 d . . . . . N3 N 0.6241(5) 0.5402(5) 0.2157(4) 0.0323(16) Uani 1 1 d . . . . . N4 N 0.2255(7) -0.0984(6) 0.1208(5) 0.058(2) Uani 1 1 d . . . . . N5 N 0.9410(5) 0.6418(5) 0.5519(4) 0.0355(17) Uani 1 1 d . . . . . N6 N 1.4907(5) 0.7469(5) 0.9782(4) 0.0343(16) Uani 1 1 d . . . . . O1 O 0.7547(5) 0.8280(5) 0.0351(4) 0.0478(16) Uani 1 1 d . U . . . C1 C 0.8422(7) 0.8547(7) 0.0820(7) 0.056(3) Uani 1 1 d D U . . . H1A H 0.852010 0.865492 0.129880 0.067 Uiso 0.811(17) 1 calc R U P A 1 H1B H 0.863785 0.873331 0.131571 0.067 Uiso 0.189(17) 1 calc R U P A 2 N1 N 0.9224(9) 0.8696(14) 0.0725(8) 0.063(3) Uani 0.811(17) 1 d D U P A 1 C2 C 0.9147(12) 0.8505(13) 0.0012(10) 0.071(4) Uani 0.811(17) 1 d D U P A 1 H2A H 0.974866 0.898356 -0.001499 0.085 Uiso 0.811(17) 1 calc R U P A 1 H2B H 0.855289 0.850911 -0.033691 0.085 Uiso 0.811(17) 1 calc R U P A 1 C3 C 0.905(2) 0.7610(18) -0.0175(14) 0.122(8) Uani 0.811(17) 1 d D U P A 1 H3A H 0.900357 0.750244 -0.065575 0.184 Uiso 0.811(17) 1 calc R U P A 1 H3B H 0.964682 0.760794 0.016448 0.184 Uiso 0.811(17) 1 calc R U P A 1 H3C H 0.845206 0.713388 -0.015717 0.184 Uiso 0.811(17) 1 calc R U P A 1 C4 C 1.0236(10) 0.9077(13) 0.1370(10) 0.070(4) Uani 0.811(17) 1 d D U P A 1 H4A H 1.012106 0.888370 0.178370 0.084 Uiso 0.811(17) 1 calc R U P A 1 H4B H 1.061788 0.882089 0.127358 0.084 Uiso 0.811(17) 1 calc R U P A 1 C5 C 1.0826(13) 1.0041(13) 0.1549(11) 0.098(6) Uani 0.811(17) 1 d D U P A 1 H5A H 1.146331 1.024495 0.196499 0.147 Uiso 0.811(17) 1 calc R U P A 1 H5B H 1.095675 1.023722 0.114640 0.147 Uiso 0.811(17) 1 calc R U P A 1 H5C H 1.045966 1.030006 0.165679 0.147 Uiso 0.811(17) 1 calc R U P A 1 N1A N 0.901(4) 0.853(7) 0.052(3) 0.071(8) Uani 0.189(17) 1 d D U P A 2 C2A C 0.870(5) 0.838(6) -0.025(3) 0.079(11) Uani 0.189(17) 1 d D U P A 2 H2A1 H 0.920633 0.888341 -0.035004 0.094 Uiso 0.189(17) 1 calc R U P A 2 H2A2 H 0.805355 0.836937 -0.048967 0.094 Uiso 0.189(17) 1 calc R U P A 2 C3A C 0.858(8) 0.751(7) -0.055(5) 0.13(2) Uani 0.189(17) 1 d D U P A 2 H3A1 H 0.837165 0.742544 -0.106545 0.188 Uiso 0.189(17) 1 calc R U P A 2 H3A2 H 0.921874 0.752480 -0.032405 0.188 Uiso 0.189(17) 1 calc R U P A 2 H3A3 H 0.806741 0.701141 -0.046350 0.188 Uiso 0.189(17) 1 calc R U P A 2 C4A C 1.008(4) 0.870(5) 0.095(3) 0.085(10) Uani 0.189(17) 1 d D U P A 2 H4A1 H 1.057098 0.933083 0.100234 0.102 Uiso 0.189(17) 1 calc R U P A 2 H4A2 H 1.016235 0.862482 0.143805 0.102 Uiso 0.189(17) 1 calc R U P A 2 C5A C 1.029(6) 0.810(6) 0.064(5) 0.12(2) Uani 0.189(17) 1 d D U P A 2 H5A1 H 1.097111 0.823774 0.093174 0.176 Uiso 0.189(17) 1 calc R U P A 2 H5A2 H 0.981046 0.747825 0.059695 0.176 Uiso 0.189(17) 1 calc R U P A 2 H5A3 H 1.021916 0.818437 0.016118 0.176 Uiso 0.189(17) 1 calc R U P A 2 C6 C 0.5083(6) 0.7080(5) 0.1722(4) 0.0265(17) Uani 1 1 d . . . . . C7 C 0.3967(6) 0.6571(5) 0.1552(4) 0.0269(17) Uani 1 1 d . . . . . C8 C 0.3566(6) 0.5773(6) 0.1754(5) 0.036(2) Uani 1 1 d . . . . . H8 H 0.399323 0.556354 0.202195 0.043 Uiso 1 1 calc R U . . . C9 C 0.2545(6) 0.5279(6) 0.1568(5) 0.035(2) Uani 1 1 d . . . . . H9 H 0.228303 0.472014 0.169211 0.043 Uiso 1 1 calc R U . . . C10 C 0.1890(6) 0.5580(6) 0.1203(5) 0.0297(18) Uani 1 1 d . . . . . C11 C 0.2299(6) 0.6397(5) 0.1014(5) 0.0309(18) Uani 1 1 d . . . . . C12 C 0.3322(6) 0.6883(6) 0.1177(4) 0.0307(18) Uani 1 1 d . . . . . H12 H 0.358148 0.742707 0.103301 0.037 Uiso 1 1 calc R U . . . C13 C 0.0794(6) 0.5050(5) 0.1038(5) 0.0322(19) Uani 1 1 d . . . . . C14 C 0.0328(6) 0.4119(6) 0.0982(5) 0.034(2) Uani 1 1 d . . . . . H14 H 0.069111 0.381653 0.100600 0.041 Uiso 1 1 calc R U . . . C15 C -0.0684(6) 0.3620(5) 0.0889(5) 0.0327(19) Uani 1 1 d . . . . . C16 C -0.1207(6) 0.4097(5) 0.0829(5) 0.0307(18) Uani 1 1 d . . . . . H16 H -0.188726 0.377469 0.075186 0.037 Uiso 1 1 calc R U . . . C17 C -0.0763(6) 0.5007(5) 0.0879(5) 0.0307(18) Uani 1 1 d . . . . . C18 C 0.0235(6) 0.5490(5) 0.0984(5) 0.0317(19) Uani 1 1 d . . . . . H18 H 0.054265 0.611955 0.101960 0.038 Uiso 1 1 calc R U . . . C19 C -0.1334(6) 0.5491(5) 0.0876(5) 0.0310(19) Uani 1 1 d . . . . . C20 C -0.2301(6) 0.5168(6) 0.0326(5) 0.0328(19) Uani 1 1 d . . . . . H20 H -0.256249 0.469300 -0.006935 0.039 Uiso 1 1 calc R U . . . C21 C -0.2877(6) 0.5548(5) 0.0362(4) 0.0297(18) Uani 1 1 d . . . . . H21 H -0.353201 0.532377 -0.000545 0.036 Uiso 1 1 calc R U . . . C22 C -0.2480(6) 0.6270(5) 0.0952(4) 0.0270(17) Uani 1 1 d . . . . . C23 C -0.1515(6) 0.6591(6) 0.1487(5) 0.0319(18) Uani 1 1 d . . . . . H23 H -0.124459 0.707155 0.188147 0.038 Uiso 1 1 calc R U . . . C24 C -0.0941(5) 0.6210(6) 0.1446(5) 0.0315(19) Uani 1 1 d . . . . . H24 H -0.028019 0.644236 0.180870 0.038 Uiso 1 1 calc R U . . . C25 C -0.3110(6) 0.6686(5) 0.0977(5) 0.0273(17) Uani 1 1 d . . . . . C27 C -0.0558(6) 0.2310(6) 0.1354(5) 0.036(2) Uani 1 1 d . . . . . H27 H 0.015054 0.268303 0.158540 0.043 Uiso 1 1 calc R U . . . C28 C -0.0990(7) 0.1433(6) 0.1440(5) 0.037(2) Uani 1 1 d . . . . . H28 H -0.057619 0.122145 0.172542 0.044 Uiso 1 1 calc R U . . . C29 C -0.2031(6) 0.0870(5) 0.1106(5) 0.0306(18) Uani 1 1 d . . . . . C30 C -0.2625(6) 0.1194(5) 0.0664(5) 0.0335(19) Uani 1 1 d . . . . . H30 H -0.333267 0.081201 0.042892 0.040 Uiso 1 1 calc R U . . . C31 C -0.2199(6) 0.2049(6) 0.0567(5) 0.035(2) Uani 1 1 d . . . . . H31 H -0.261591 0.223575 0.025014 0.041 Uiso 1 1 calc R U . . . C32 C -0.1140(6) 0.2666(5) 0.0933(5) 0.0318(19) Uani 1 1 d . . . . . C33 C -0.2503(7) -0.0088(6) 0.1181(5) 0.041(2) Uani 1 1 d . . . . . O8 O 0.7963(18) 0.8455(15) 0.3179(9) 0.074(5) Uani 0.787(13) 1 d . U P B 1 N2 N 0.8653(12) 0.9919(9) 0.3669(9) 0.073(4) Uani 0.787(13) 1 d . U P B 1 C34 C 0.7860(14) 0.9051(10) 0.3312(9) 0.068(4) Uani 0.787(13) 1 d . U P B 1 H34 H 0.719786 0.894091 0.317008 0.081 Uiso 0.787(13) 1 calc R U P B 1 C35 C 0.9714(15) 1.0104(14) 0.3875(12) 0.099(5) Uani 0.787(13) 1 d . U P B 1 H35A H 0.973959 0.954566 0.392836 0.119 Uiso 0.787(13) 1 calc R U P B 1 H35B H 1.018067 1.056210 0.433469 0.119 Uiso 0.787(13) 1 calc R U P B 1 C36 C 1.0021(19) 1.0450(17) 0.3288(13) 0.124(8) Uani 0.787(13) 1 d . U P B 1 H36A H 1.070407 1.057286 0.341244 0.187 Uiso 0.787(13) 1 calc R U P B 1 H36B H 0.955775 0.999139 0.283631 0.187 Uiso 0.787(13) 1 calc R U P B 1 H36C H 0.999732 1.100433 0.324123 0.187 Uiso 0.787(13) 1 calc R U P B 1 C37 C 0.8428(15) 1.0607(10) 0.3902(10) 0.088(5) Uani 0.787(13) 1 d . U P B 1 H37A H 0.859725 1.108420 0.364409 0.106 Uiso 0.787(13) 1 calc R U P B 1 H37B H 0.769891 1.031193 0.376228 0.106 Uiso 0.787(13) 1 calc R U P B 1 C38 C 0.8942(18) 1.1007(14) 0.4629(12) 0.119(8) Uani 0.787(13) 1 d . U P B 1 H38A H 0.875664 1.144374 0.473680 0.178 Uiso 0.787(13) 1 calc R U P B 1 H38B H 0.876620 1.054279 0.488972 0.178 Uiso 0.787(13) 1 calc R U P B 1 H38C H 0.966592 1.131624 0.477135 0.178 Uiso 0.787(13) 1 calc R U P B 1 O8A O 0.776(8) 0.845(6) 0.295(4) 0.074(5) Uani 0.213(13) 1 d . U P B 2 N2A N 0.898(5) 0.996(4) 0.344(4) 0.074(10) Uani 0.213(13) 1 d . U P B 2 C34A C 0.832(5) 0.899(4) 0.305(4) 0.070(11) Uani 0.213(13) 1 d . U P B 2 H34A H 0.863279 0.888578 0.278188 0.084 Uiso 0.213(13) 1 calc R U P B 2 C35A C 0.934(5) 1.064(4) 0.318(4) 0.086(12) Uani 0.213(13) 1 d . U P B 2 H35C H 0.939395 1.117044 0.343676 0.103 Uiso 0.213(13) 1 calc R U P B 2 H35D H 0.886070 1.049464 0.267575 0.103 Uiso 0.213(13) 1 calc R U P B 2 C36A C 1.060(5) 1.097(6) 0.321(5) 0.12(2) Uani 0.213(13) 1 d . U P B 2 H36D H 1.081024 1.148863 0.300017 0.175 Uiso 0.213(13) 1 calc R U P B 2 H36E H 1.109192 1.114339 0.370645 0.175 Uiso 0.213(13) 1 calc R U P B 2 H36F H 1.055749 1.046609 0.294376 0.175 Uiso 0.213(13) 1 calc R U P B 2 C37A C 0.909(6) 1.012(5) 0.417(4) 0.083(12) Uani 0.213(13) 1 d . U P B 2 H37C H 0.870513 1.042441 0.416250 0.099 Uiso 0.213(13) 1 calc R U P B 2 H37D H 0.869083 0.950807 0.422521 0.099 Uiso 0.213(13) 1 calc R U P B 2 C38A C 0.978(8) 1.048(6) 0.471(5) 0.15(3) Uani 0.213(13) 1 d . U P B 2 H38D H 0.957301 1.045201 0.509466 0.229 Uiso 0.213(13) 1 calc R U P B 2 H38E H 1.017980 1.017733 0.478362 0.229 Uiso 0.213(13) 1 calc R U P B 2 H38F H 1.019431 1.110725 0.471997 0.229 Uiso 0.213(13) 1 calc R U P B 2 C39 C 0.6443(7) 0.4852(6) 0.2549(5) 0.037(2) Uani 1 1 d . . . . . H39 H 0.706391 0.511653 0.296184 0.044 Uiso 1 1 calc R U . . . C40 C 0.5801(7) 0.3918(6) 0.2390(5) 0.040(2) Uani 1 1 d . . . . . H40 H 0.597855 0.357521 0.270057 0.048 Uiso 1 1 calc R U . . . C41 C 0.4892(6) 0.3493(6) 0.1766(5) 0.0344(19) Uani 1 1 d . . . . . C42 C 0.4677(6) 0.4054(6) 0.1346(5) 0.036(2) Uani 1 1 d . . . . . H42 H 0.407544 0.380005 0.091873 0.043 Uiso 1 1 calc R U . . . C43 C 0.5344(6) 0.4985(6) 0.1552(5) 0.035(2) Uani 1 1 d . . . . . H43 H 0.516949 0.534605 0.126140 0.042 Uiso 1 1 calc R U . . . C44 C 0.4190(7) 0.2515(6) 0.1521(5) 0.040(2) Uani 1 1 d . . . . . H44 H 0.364181 0.229392 0.106362 0.048 Uiso 1 1 calc R U . . . C45 C 0.4261(8) 0.1901(6) 0.1894(5) 0.048(2) Uani 1 1 d . . . . . H45 H 0.480128 0.211967 0.235464 0.057 Uiso 1 1 calc R U . . . C46 C 0.3555(7) 0.0912(6) 0.1634(5) 0.041(2) Uani 1 1 d . . . . . C47 C 0.3571(8) 0.0374(7) 0.2130(6) 0.050(2) Uani 1 1 d . . . . . H47 H 0.402707 0.064088 0.261819 0.060 Uiso 1 1 calc R U . . . C48 C 0.2895(8) -0.0567(7) 0.1888(7) 0.058(3) Uani 1 1 d . . . . . H48 H 0.289841 -0.091931 0.222687 0.069 Uiso 1 1 calc R U . . . C49 C 0.2259(8) -0.0481(7) 0.0745(6) 0.049(2) Uani 1 1 d . . . . . H49 H 0.181055 -0.077443 0.025884 0.059 Uiso 1 1 calc R U . . . C50 C 0.2888(7) 0.0468(6) 0.0925(5) 0.045(2) Uani 1 1 d . . . . . H50 H 0.285431 0.079419 0.056938 0.054 Uiso 1 1 calc R U . . . C51 C 0.9381(6) 0.7134(6) 0.3529(5) 0.0294(18) Uani 1 1 d . . . . . C52 C 1.0463(5) 0.7656(5) 0.3631(4) 0.0285(18) Uani 1 1 d . . . . . C53 C 1.1170(6) 0.7447(6) 0.4089(5) 0.038(2) Uani 1 1 d . . . . . H53 H 1.097070 0.698542 0.432733 0.046 Uiso 1 1 calc R U . . . C54 C 1.2168(6) 0.7931(6) 0.4188(5) 0.037(2) Uani 1 1 d . . . . . H54 H 1.264119 0.779378 0.450123 0.044 Uiso 1 1 calc R U . . . C55 C 1.2493(6) 0.8616(5) 0.3836(4) 0.0271(17) Uani 1 1 d . . . . . C56 C 1.1772(6) 0.8808(6) 0.3389(5) 0.0313(19) Uani 1 1 d . . . . . H56 H 1.196297 0.926743 0.314758 0.038 Uiso 1 1 calc R U . . . C57 C 1.0781(6) 0.8338(6) 0.3295(5) 0.035(2) Uani 1 1 d . . . . . H57 H 1.031263 0.848802 0.299271 0.042 Uiso 1 1 calc R U . . . C58 C 1.3550(6) 0.9097(5) 0.3938(4) 0.0255(17) Uani 1 1 d . . . . . C59 C 1.4096(6) 0.8645(5) 0.4004(4) 0.0279(17) Uani 1 1 d . . . . . H59 H 1.377065 0.801598 0.396990 0.034 Uiso 1 1 calc R U . . . C60 C 1.5113(5) 0.9102(5) 0.4121(4) 0.0238(16) Uani 1 1 d . . . . . C61 C 1.5578(5) 1.0026(5) 0.4171(4) 0.0243(16) Uani 1 1 d . . . . . H61 H 1.626428 1.034569 0.426153 0.029 Uiso 1 1 calc R U . . . C62 C 1.5053(5) 1.0496(5) 0.4089(4) 0.0262(17) Uani 1 1 d . . . . . C63 C 1.4045(6) 1.0027(5) 0.3968(4) 0.0266(17) Uani 1 1 d . . . . . H63 H 1.368718 1.034059 0.390524 0.032 Uiso 1 1 calc R U . . . C64 C 1.5571(5) 1.1488(5) 0.4109(4) 0.0259(17) Uani 1 1 d . . . . . C65 C 1.6285(6) 1.1837(5) 0.3854(5) 0.0305(18) Uani 1 1 d . . . . . H65 H 1.643473 1.144908 0.364755 0.037 Uiso 1 1 calc R U . . . C66 C 1.6794(6) 1.2769(5) 0.3898(5) 0.0321(19) Uani 1 1 d . . . . . H66 H 1.729398 1.300316 0.372914 0.038 Uiso 1 1 calc R U . . . C67 C 1.6574(6) 1.3350(5) 0.4186(4) 0.0289(18) Uani 1 1 d . . . . . C68 C 1.5838(6) 1.2989(5) 0.4435(5) 0.0315(19) Uani 1 1 d . . . . . H68 H 1.567785 1.337348 0.463313 0.038 Uiso 1 1 calc R U . . . C69 C 1.5336(6) 1.2064(5) 0.4395(5) 0.0326(19) Uani 1 1 d . . . . . H69 H 1.483390 1.182642 0.456133 0.039 Uiso 1 1 calc R U . . . C70 C 1.7137(6) 1.4344(5) 0.4251(5) 0.0325(19) Uani 1 1 d . . . . . C71 C 1.5663(5) 0.8610(5) 0.4173(4) 0.0254(17) Uani 1 1 d . . . . . C72 C 1.5239(6) 0.7799(5) 0.3669(5) 0.0311(18) Uani 1 1 d . . . . . H72 H 1.457535 0.754956 0.330548 0.037 Uiso 1 1 calc R U . . . C73 C 1.5774(6) 0.7355(5) 0.3691(5) 0.0309(18) Uani 1 1 d . . . . . H73 H 1.547645 0.681552 0.334244 0.037 Uiso 1 1 calc R U . . . C74 C 1.6758(6) 0.7711(5) 0.4235(4) 0.0271(17) Uani 1 1 d . . . . . C75 C 1.7170(6) 0.8493(6) 0.4746(5) 0.0331(19) Uani 1 1 d . . . . . H75 H 1.781475 0.871677 0.512766 0.040 Uiso 1 1 calc R U . . . C76 C 1.6648(6) 0.8963(6) 0.4710(5) 0.0317(18) Uani 1 1 d . . . . . H76 H 1.696152 0.951734 0.504640 0.038 Uiso 1 1 calc R U . . . C77 C 1.7318(6) 0.7216(5) 0.4264(5) 0.0295(18) Uani 1 1 d . . . . . C78 C 0.9924(7) 0.5973(7) 0.5598(5) 0.042(2) Uani 1 1 d . . . . . H78 H 0.974803 0.554457 0.519913 0.051 Uiso 1 1 calc R U . . . C79 C 1.0704(7) 0.6123(7) 0.6247(5) 0.045(2) Uani 1 1 d . . . . . H79 H 1.104408 0.579623 0.628431 0.053 Uiso 1 1 calc R U . . . C80 C 1.0984(6) 0.6759(6) 0.6844(5) 0.038(2) Uani 1 1 d . . . . . C81 C 1.0452(7) 0.7214(7) 0.6756(5) 0.048(2) Uani 1 1 d . . . . . H81 H 1.061496 0.765251 0.714218 0.058 Uiso 1 1 calc R U . . . C82 C 0.9679(7) 0.7012(6) 0.6093(5) 0.042(2) Uani 1 1 d . . . . . H82 H 0.931593 0.731965 0.604493 0.050 Uiso 1 1 calc R U . . . C83 C 1.1826(7) 0.6986(7) 0.7553(5) 0.043(2) Uani 1 1 d . . . . . H83 H 1.204460 0.751340 0.788355 0.052 Uiso 1 1 calc R U . . . C84 C 1.2295(7) 0.6546(7) 0.7770(5) 0.044(2) Uani 1 1 d . . . . . H84 H 1.206210 0.599384 0.746254 0.053 Uiso 1 1 calc R U . . . C85 C 1.3186(6) 0.6858(7) 0.8480(5) 0.042(2) Uani 1 1 d . . . . . C86 C 1.3407(6) 0.6263(6) 0.8822(5) 0.038(2) Uani 1 1 d . . . . . H86 H 1.297981 0.563248 0.861963 0.045 Uiso 1 1 calc R U . . . C87 C 1.4260(6) 0.6587(6) 0.9465(5) 0.0345(19) Uani 1 1 d . . . . . H87 H 1.439173 0.616265 0.969165 0.041 Uiso 1 1 calc R U . . . C88 C 1.4690(7) 0.8074(7) 0.9461(5) 0.044(2) Uani 1 1 d . . . . . H88 H 1.512153 0.870003 0.968115 0.052 Uiso 1 1 calc R U . . . C89 C 1.3837(7) 0.7783(7) 0.8810(5) 0.047(2) Uani 1 1 d . . . . . H89 H 1.370106 0.821252 0.859350 0.056 Uiso 1 1 calc R U . . . O16 O 0.2684(15) 0.1229(13) 0.3513(12) 0.111(7) Uani 0.5 1 d D U P . . N8 N 0.3213(14) 0.2667(12) 0.3404(9) 0.071(4) Uani 0.5 1 d D U P . . C95 C 0.3052(16) 0.1840(13) 0.3278(13) 0.075(6) Uani 0.5 1 d D U P . . H95 H 0.326580 0.171492 0.294493 0.090 Uiso 0.5 1 calc R U P . . C96 C 0.2995(16) 0.3054(14) 0.3881(10) 0.069(6) Uani 0.5 1 d D U P . . H96A H 0.252643 0.255897 0.401188 0.083 Uiso 0.5 1 calc R U P . . H96B H 0.263802 0.335782 0.362493 0.083 Uiso 0.5 1 calc R U P . . C97 C 0.3884(17) 0.3734(16) 0.4570(11) 0.072(6) Uani 0.5 1 d D U P . . H97A H 0.363894 0.395214 0.485353 0.108 Uiso 0.5 1 calc R U P . . H97B H 0.423501 0.344159 0.484232 0.108 Uiso 0.5 1 calc R U P . . H97C H 0.434702 0.424344 0.445392 0.108 Uiso 0.5 1 calc R U P . . C98 C 0.3696(19) 0.3324(17) 0.3025(13) 0.089(7) Uani 0.5 1 d D U P . . H98A H 0.422456 0.324276 0.297621 0.107 Uiso 0.5 1 calc R U P . . H98B H 0.400474 0.395041 0.329502 0.107 Uiso 0.5 1 calc R U P . . C99 C 0.288(3) 0.314(2) 0.2303(14) 0.119(11) Uani 0.5 1 d D U P . . H99A H 0.317172 0.355623 0.204004 0.179 Uiso 0.5 1 calc R U P . . H99B H 0.258464 0.251805 0.204118 0.179 Uiso 0.5 1 calc R U P . . H99C H 0.236580 0.322255 0.235857 0.179 Uiso 0.5 1 calc R U P . . O17 O 1.0313(10) 0.5222(9) 0.2761(7) 0.061(2) Uani 0.5 1 d D . P . . N9 N 1.1520(11) 0.5089(10) 0.3178(7) 0.061(2) Uani 0.5 1 d D . P . . C100 C 1.2323(12) 0.5366(14) 0.3827(9) 0.061(2) Uani 0.5 1 d D . P . . H10A H 1.222000 0.486049 0.405945 0.074 Uiso 0.5 1 calc R U P . . H10B H 1.239138 0.586237 0.413710 0.074 Uiso 0.5 1 calc R U P . . C101 C 1.1162(15) 0.4251(11) 0.2771(10) 0.061(2) Uani 0.5 1 d D . P . . H10C H 1.090823 0.430506 0.227511 0.074 Uiso 0.5 1 calc R U P . . H10D H 1.055764 0.384851 0.283443 0.074 Uiso 0.5 1 calc R U P . . C102 C 1.1194(12) 0.5650(12) 0.2976(10) 0.061(2) Uani 0.5 1 d D . P . . H102 H 1.158607 0.626801 0.299853 0.074 Uiso 0.5 1 calc R U P . . C103 C 1.3325(13) 0.5705(14) 0.3710(10) 0.061(2) Uani 0.5 1 d D . P . . H10E H 1.390396 0.590481 0.417031 0.092 Uiso 0.5 1 calc R U P . . H10F H 1.325456 0.520924 0.340505 0.092 Uiso 0.5 1 calc R U P . . H10G H 1.342541 0.620807 0.348246 0.092 Uiso 0.5 1 calc R U P . . C104 C 1.1611(15) 0.3722(13) 0.2764(10) 0.061(2) Uani 0.5 1 d D . P . . H10H H 1.112168 0.315575 0.239655 0.092 Uiso 0.5 1 calc R U P . . H10I H 1.218958 0.405355 0.266083 0.092 Uiso 0.5 1 calc R U P . . H10J H 1.183362 0.359001 0.322871 0.092 Uiso 0.5 1 calc R U P . . C105 C 0.5625(8) 0.9592(7) 0.1873(6) 0.052(3) Uani 1 1 d . . . . . H10 H 0.582041 0.918291 0.170493 0.063 Uiso 1 1 calc R U . . . Cl1 Cl 0.6713(3) 1.0683(2) 0.22995(18) 0.0813(10) Uani 1 1 d . . . . . Cl2 Cl 0.5159(3) 0.9167(2) 0.24887(19) 0.0821(10) Uani 1 1 d . . . . . Cl3 Cl 0.4700(3) 0.9643(2) 0.11236(18) 0.0758(9) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cd1 0.0204(3) 0.0244(3) 0.0368(4) 0.0117(2) 0.0136(2) 0.0135(2) Cd2 0.0176(3) 0.0269(3) 0.0327(3) 0.0104(2) 0.0104(2) 0.0112(2) Cd3 0.0192(3) 0.0212(3) 0.0337(3) 0.0094(2) 0.0106(2) 0.0110(2) O2 0.031(3) 0.029(3) 0.055(4) 0.018(3) 0.028(3) 0.018(3) O3 0.025(3) 0.045(4) 0.050(4) 0.023(3) 0.016(3) 0.020(3) O4 0.034(3) 0.038(3) 0.035(3) 0.014(3) 0.020(3) 0.025(3) O5 0.034(3) 0.052(4) 0.044(4) 0.008(3) 0.007(3) 0.032(3) O6 0.039(4) 0.021(3) 0.081(5) 0.015(3) 0.028(4) 0.007(3) O7 0.066(5) 0.038(4) 0.083(6) 0.032(4) 0.025(4) 0.030(4) O9 0.019(3) 0.080(5) 0.046(4) 0.022(4) 0.014(3) 0.020(3) O10 0.037(3) 0.053(4) 0.086(5) 0.042(4) 0.043(4) 0.026(3) O11 0.038(3) 0.025(3) 0.069(5) 0.018(3) 0.028(3) 0.016(3) O12 0.038(3) 0.024(3) 0.055(4) 0.016(3) 0.029(3) 0.013(3) O13 0.027(3) 0.024(3) 0.041(3) 0.011(3) 0.017(3) 0.018(2) O14 0.041(3) 0.046(4) 0.038(4) 0.002(3) 0.005(3) 0.033(3) N3 0.034(4) 0.030(4) 0.033(4) 0.008(3) 0.012(3) 0.018(3) N4 0.058(6) 0.036(5) 0.075(7) 0.009(5) 0.037(5) 0.013(4) N5 0.031(4) 0.038(4) 0.038(4) 0.006(3) 0.010(3) 0.022(3) N6 0.029(4) 0.040(4) 0.038(4) 0.014(3) 0.013(3) 0.022(3) O1 0.042(3) 0.059(4) 0.058(4) 0.030(3) 0.029(3) 0.031(3) C1 0.038(4) 0.056(6) 0.089(7) 0.040(6) 0.038(5) 0.026(5) N1 0.048(6) 0.082(9) 0.088(8) 0.047(7) 0.042(6) 0.043(7) C2 0.050(8) 0.097(10) 0.094(9) 0.048(9) 0.047(7) 0.045(8) C3 0.15(2) 0.130(15) 0.135(19) 0.038(14) 0.091(17) 0.089(17) C4 0.039(6) 0.096(10) 0.092(10) 0.049(9) 0.040(6) 0.037(7) C5 0.069(10) 0.096(10) 0.118(15) 0.020(11) 0.031(10) 0.040(8) N1A 0.048(11) 0.088(17) 0.097(14) 0.043(15) 0.044(11) 0.038(13) C2A 0.061(19) 0.098(19) 0.099(14) 0.040(19) 0.051(13) 0.043(19) C3A 0.10(4) 0.13(3) 0.14(4) 0.00(3) 0.03(4) 0.06(3) C4A 0.045(12) 0.11(2) 0.112(19) 0.046(18) 0.045(14) 0.040(15) C5A 0.09(3) 0.16(4) 0.13(4) 0.05(4) 0.04(3) 0.10(3) C6 0.023(4) 0.028(4) 0.030(4) 0.006(3) 0.016(3) 0.011(3) C7 0.028(4) 0.025(4) 0.030(4) 0.007(3) 0.014(3) 0.015(3) C8 0.026(4) 0.034(5) 0.057(6) 0.020(4) 0.020(4) 0.020(4) C9 0.027(4) 0.030(4) 0.057(6) 0.022(4) 0.024(4) 0.015(4) C10 0.023(4) 0.033(4) 0.042(5) 0.012(4) 0.019(4) 0.017(4) C11 0.032(4) 0.029(4) 0.043(5) 0.015(4) 0.022(4) 0.020(4) C12 0.029(4) 0.039(5) 0.035(5) 0.016(4) 0.017(4) 0.023(4) C13 0.024(4) 0.029(4) 0.057(6) 0.019(4) 0.024(4) 0.018(4) C14 0.031(4) 0.034(5) 0.057(6) 0.023(4) 0.027(4) 0.025(4) C15 0.025(4) 0.023(4) 0.055(6) 0.014(4) 0.023(4) 0.012(3) C16 0.023(4) 0.025(4) 0.051(5) 0.011(4) 0.020(4) 0.014(3) C17 0.029(4) 0.029(4) 0.047(5) 0.014(4) 0.019(4) 0.022(4) C18 0.028(4) 0.023(4) 0.053(6) 0.016(4) 0.024(4) 0.014(3) C19 0.023(4) 0.025(4) 0.055(6) 0.015(4) 0.023(4) 0.016(3) C20 0.029(4) 0.028(4) 0.047(5) 0.010(4) 0.017(4) 0.018(4) C21 0.023(4) 0.036(4) 0.029(4) 0.009(4) 0.005(3) 0.018(4) C22 0.025(4) 0.030(4) 0.037(5) 0.016(4) 0.017(4) 0.019(3) C23 0.032(4) 0.031(4) 0.036(5) 0.004(4) 0.011(4) 0.021(4) C24 0.013(3) 0.037(5) 0.041(5) 0.008(4) 0.007(3) 0.014(3) C25 0.027(4) 0.027(4) 0.038(5) 0.015(4) 0.020(4) 0.016(3) C27 0.024(4) 0.027(4) 0.053(6) 0.011(4) 0.014(4) 0.012(4) C28 0.036(5) 0.028(4) 0.054(6) 0.013(4) 0.020(4) 0.021(4) C29 0.030(4) 0.022(4) 0.040(5) 0.011(4) 0.019(4) 0.010(3) C30 0.029(4) 0.025(4) 0.045(5) 0.009(4) 0.016(4) 0.014(4) C31 0.024(4) 0.031(4) 0.053(6) 0.017(4) 0.020(4) 0.014(4) C32 0.032(4) 0.029(4) 0.054(6) 0.020(4) 0.028(4) 0.021(4) C33 0.047(6) 0.025(4) 0.059(6) 0.011(4) 0.034(5) 0.017(4) O8 0.089(11) 0.028(4) 0.082(12) 0.009(8) 0.032(9) 0.016(6) N2 0.070(8) 0.036(5) 0.074(9) -0.003(6) 0.021(6) 0.008(5) C34 0.077(8) 0.039(6) 0.070(9) 0.013(6) 0.030(7) 0.017(6) C35 0.076(8) 0.078(11) 0.105(12) -0.005(9) 0.041(10) 0.011(8) C36 0.090(15) 0.120(18) 0.123(16) 0.028(14) 0.049(13) 0.021(14) C37 0.099(12) 0.037(7) 0.105(11) 0.017(7) 0.029(10) 0.028(8) C38 0.123(17) 0.083(13) 0.116(13) -0.017(11) 0.057(13) 0.025(13) O8A 0.089(11) 0.028(4) 0.082(12) 0.009(8) 0.032(9) 0.016(6) N2A 0.065(16) 0.049(10) 0.090(14) -0.002(11) 0.033(13) 0.016(12) C34A 0.073(16) 0.049(11) 0.074(16) 0.009(13) 0.035(15) 0.018(12) C35A 0.069(18) 0.059(14) 0.098(18) -0.003(15) 0.045(17) 0.003(17) C36A 0.06(3) 0.11(4) 0.16(5) 0.06(4) 0.05(3) 0.03(3) C37A 0.087(18) 0.052(17) 0.092(15) 0.000(13) 0.040(15) 0.022(16) C38A 0.15(4) 0.09(4) 0.097(17) -0.02(3) 0.02(2) 0.00(4) C39 0.033(5) 0.034(5) 0.034(5) 0.008(4) 0.011(4) 0.014(4) C40 0.051(6) 0.031(5) 0.039(5) 0.009(4) 0.018(5) 0.022(4) C41 0.037(5) 0.031(4) 0.035(5) 0.010(4) 0.018(4) 0.015(4) C42 0.024(4) 0.037(5) 0.037(5) 0.006(4) 0.007(4) 0.013(4) C43 0.037(5) 0.033(5) 0.039(5) 0.016(4) 0.017(4) 0.018(4) C44 0.039(5) 0.040(5) 0.042(5) 0.015(4) 0.023(4) 0.017(4) C45 0.052(6) 0.040(5) 0.044(6) 0.011(4) 0.019(5) 0.019(5) C46 0.043(5) 0.034(5) 0.050(6) 0.013(4) 0.026(5) 0.019(4) C47 0.056(6) 0.048(6) 0.049(6) 0.017(5) 0.022(5) 0.029(5) C48 0.057(7) 0.043(6) 0.079(9) 0.026(6) 0.038(7) 0.023(5) C49 0.047(6) 0.047(6) 0.052(6) 0.009(5) 0.027(5) 0.018(5) C50 0.052(6) 0.040(5) 0.052(6) 0.018(5) 0.033(5) 0.022(5) C51 0.018(4) 0.035(4) 0.040(5) 0.009(4) 0.015(4) 0.015(3) C52 0.016(4) 0.033(4) 0.039(5) 0.015(4) 0.015(3) 0.011(3) C53 0.028(4) 0.048(5) 0.052(6) 0.030(5) 0.025(4) 0.021(4) C54 0.018(4) 0.042(5) 0.054(6) 0.023(4) 0.017(4) 0.015(4) C55 0.021(4) 0.027(4) 0.038(5) 0.010(3) 0.018(4) 0.012(3) C56 0.024(4) 0.033(4) 0.044(5) 0.022(4) 0.020(4) 0.015(4) C57 0.028(4) 0.038(5) 0.043(5) 0.015(4) 0.012(4) 0.021(4) C58 0.024(4) 0.026(4) 0.031(4) 0.010(3) 0.015(3) 0.013(3) C59 0.024(4) 0.022(4) 0.041(5) 0.013(3) 0.018(4) 0.012(3) C60 0.018(3) 0.025(4) 0.032(4) 0.010(3) 0.014(3) 0.011(3) C61 0.019(3) 0.022(4) 0.033(4) 0.008(3) 0.013(3) 0.009(3) C62 0.018(4) 0.024(4) 0.036(5) 0.008(3) 0.014(3) 0.008(3) C63 0.026(4) 0.021(4) 0.044(5) 0.015(3) 0.023(4) 0.014(3) C64 0.019(4) 0.020(4) 0.040(5) 0.013(3) 0.014(3) 0.009(3) C65 0.031(4) 0.026(4) 0.046(5) 0.010(4) 0.026(4) 0.016(4) C66 0.032(4) 0.029(4) 0.046(5) 0.018(4) 0.025(4) 0.016(4) C67 0.027(4) 0.023(4) 0.037(5) 0.009(3) 0.016(4) 0.012(3) C68 0.029(4) 0.027(4) 0.048(5) 0.014(4) 0.020(4) 0.018(4) C69 0.030(4) 0.025(4) 0.054(6) 0.017(4) 0.028(4) 0.015(4) C70 0.024(4) 0.025(4) 0.049(5) 0.017(4) 0.016(4) 0.012(3) C71 0.022(4) 0.023(4) 0.035(5) 0.013(3) 0.016(3) 0.012(3) C72 0.025(4) 0.032(4) 0.042(5) 0.012(4) 0.016(4) 0.018(4) C73 0.028(4) 0.025(4) 0.040(5) 0.010(4) 0.014(4) 0.013(3) C74 0.028(4) 0.027(4) 0.035(5) 0.014(3) 0.017(4) 0.018(3) C75 0.023(4) 0.037(5) 0.037(5) 0.010(4) 0.008(4) 0.017(4) C76 0.029(4) 0.034(4) 0.040(5) 0.009(4) 0.015(4) 0.022(4) C77 0.022(4) 0.025(4) 0.043(5) 0.015(4) 0.015(4) 0.013(3) C78 0.037(5) 0.054(6) 0.036(5) 0.001(4) 0.008(4) 0.029(5) C79 0.032(5) 0.054(6) 0.054(6) 0.013(5) 0.012(4) 0.031(5) C80 0.032(4) 0.043(5) 0.035(5) 0.013(4) 0.012(4) 0.017(4) C81 0.051(6) 0.054(6) 0.034(5) 0.006(5) 0.007(5) 0.031(5) C82 0.040(5) 0.045(5) 0.039(5) 0.006(4) 0.009(4) 0.026(4) C83 0.038(5) 0.045(5) 0.046(6) 0.015(4) 0.018(4) 0.020(4) C84 0.036(5) 0.045(5) 0.049(6) 0.012(5) 0.015(4) 0.021(4) C85 0.026(4) 0.054(6) 0.048(6) 0.014(5) 0.017(4) 0.019(4) C86 0.026(4) 0.044(5) 0.039(5) 0.012(4) 0.011(4) 0.017(4) C87 0.028(4) 0.040(5) 0.040(5) 0.018(4) 0.017(4) 0.019(4) C88 0.043(5) 0.042(5) 0.047(6) 0.019(4) 0.014(5) 0.027(5) C89 0.038(5) 0.051(6) 0.058(7) 0.022(5) 0.017(5) 0.029(5) O16 0.077(13) 0.084(12) 0.127(18) 0.038(12) 0.016(12) 0.028(11) N8 0.065(11) 0.076(10) 0.069(10) 0.024(8) 0.025(8) 0.037(10) C95 0.043(12) 0.077(11) 0.076(15) 0.018(11) -0.001(11) 0.030(11) C96 0.078(14) 0.077(13) 0.065(12) 0.050(9) 0.050(9) 0.033(11) C97 0.082(15) 0.088(18) 0.076(13) 0.031(10) 0.055(11) 0.050(13) C98 0.106(18) 0.107(15) 0.077(14) 0.030(13) 0.068(12) 0.048(16) C99 0.18(3) 0.15(3) 0.102(18) 0.07(2) 0.078(17) 0.13(3) O17 0.054(4) 0.046(4) 0.032(4) 0.013(3) 0.006(3) -0.005(3) N9 0.054(4) 0.046(4) 0.032(4) 0.013(3) 0.006(3) -0.005(3) C100 0.054(4) 0.046(4) 0.032(4) 0.013(3) 0.006(3) -0.005(3) C101 0.054(4) 0.046(4) 0.032(4) 0.013(3) 0.006(3) -0.005(3) C102 0.054(4) 0.046(4) 0.032(4) 0.013(3) 0.006(3) -0.005(3) C103 0.054(4) 0.046(4) 0.032(4) 0.013(3) 0.006(3) -0.005(3) C104 0.054(4) 0.046(4) 0.032(4) 0.013(3) 0.006(3) -0.005(3) C105 0.067(7) 0.042(6) 0.062(7) 0.023(5) 0.035(6) 0.033(5) Cl1 0.086(2) 0.0596(19) 0.072(2) 0.0169(16) 0.0276(18) 0.0215(17) Cl2 0.111(3) 0.079(2) 0.074(2) 0.0362(18) 0.061(2) 0.044(2) Cl3 0.077(2) 0.091(2) 0.070(2) 0.0326(18) 0.0307(17) 0.0501(19) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cd Cd -0.8075 1.2024 '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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 O2 Cd1 O6 94.9(2) . 1_665 ? O2 Cd1 N6 88.4(2) . 1_454 ? O6 Cd1 N6 84.8(2) 1_665 1_454 ? O2 Cd1 O4 94.66(19) . 1_655 ? O6 Cd1 O4 140.6(2) 1_665 1_655 ? N6 Cd1 O4 133.6(2) 1_454 1_655 ? O2 Cd1 O1 173.5(2) . . ? O6 Cd1 O1 88.7(2) 1_665 . ? N6 Cd1 O1 97.2(2) 1_454 . ? O4 Cd1 O1 79.2(2) 1_655 . ? O2 Cd1 O5 102.7(2) . 1_655 ? O6 Cd1 O5 156.8(2) 1_665 1_655 ? N6 Cd1 O5 80.7(2) 1_454 1_655 ? O4 Cd1 O5 53.48(19) 1_655 1_655 ? O1 Cd1 O5 75.4(2) . 1_655 ? O2 Cd1 C25 105.4(2) . 1_655 ? O6 Cd1 C25 156.5(2) 1_665 1_655 ? N6 Cd1 C25 107.1(2) 1_454 1_655 ? O4 Cd1 C25 28.0(2) 1_655 1_655 ? O1 Cd1 C25 70.1(2) . 1_655 ? O5 Cd1 C25 26.5(2) 1_655 1_655 ? O8A Cd2 O3 88(3) . . ? O8A Cd2 O9 87(3) . . ? O3 Cd2 O9 175.2(2) . . ? O3 Cd2 O8 96.2(7) . . ? O9 Cd2 O8 79.7(7) . . ? O8A Cd2 N3 170(3) . . ? O3 Cd2 N3 81.5(2) . . ? O9 Cd2 N3 102.9(3) . . ? O8 Cd2 N3 170.9(7) . . ? O3 Cd2 O4 88.1(2) . 1_655 ? O9 Cd2 O4 89.7(2) . 1_655 ? O8 Cd2 O4 93.4(6) . 1_655 ? N3 Cd2 O4 95.3(2) . 1_655 ? O3 Cd2 O13 92.2(2) . 1_455 ? O9 Cd2 O13 89.9(2) . 1_455 ? O8 Cd2 O13 85.8(6) . 1_455 ? N3 Cd2 O13 85.5(2) . 1_455 ? O4 Cd2 O13 179.1(2) 1_655 1_455 ? O10 Cd3 N5 93.1(3) . . ? O10 Cd3 O11 141.1(3) . 1_445 ? N5 Cd3 O11 96.9(2) . 1_445 ? O10 Cd3 O14 112.6(2) . 1_455 ? N5 Cd3 O14 90.1(2) . 1_455 ? O11 Cd3 O14 104.9(2) 1_445 1_455 ? O10 Cd3 O12 86.7(2) . 1_445 ? N5 Cd3 O12 91.9(2) . 1_445 ? O11 Cd3 O12 55.6(2) 1_445 1_445 ? O14 Cd3 O12 160.5(2) 1_455 1_445 ? O10 Cd3 O13 97.3(2) . 1_455 ? N5 Cd3 O13 145.6(2) . 1_455 ? O11 Cd3 O13 95.2(2) 1_445 1_455 ? O14 Cd3 O13 55.64(19) 1_455 1_455 ? O12 Cd3 O13 121.3(2) 1_445 1_455 ? O10 Cd3 C70 114.2(3) . 1_445 ? N5 Cd3 C70 94.1(3) . 1_445 ? O11 Cd3 C70 27.8(2) 1_445 1_445 ? O14 Cd3 C70 132.7(3) 1_455 1_445 ? O12 Cd3 C70 27.9(2) 1_445 1_445 ? O13 Cd3 C70 110.9(2) 1_455 1_445 ? O10 Cd3 C77 108.5(2) . 1_455 ? N5 Cd3 C77 118.1(3) . 1_455 ? O11 Cd3 C77 99.6(2) 1_445 1_455 ? O14 Cd3 C77 28.0(2) 1_455 1_455 ? O12 Cd3 C77 144.6(2) 1_445 1_455 ? O13 Cd3 C77 27.8(2) 1_455 1_455 ? C70 Cd3 C77 124.1(2) 1_445 1_455 ? C6 O2 Cd1 128.7(5) . . ? C6 O3 Cd2 141.8(5) . . ? C25 O4 Cd2 121.9(5) . 1_455 ? C25 O4 Cd1 91.3(4) . 1_455 ? Cd2 O4 Cd1 119.7(2) 1_455 1_455 ? C25 O5 Cd1 86.8(5) . 1_455 ? C33 O6 Cd1 101.7(6) . 1_445 ? C51 O9 Cd2 143.5(6) . . ? C51 O10 Cd3 134.1(6) . . ? C70 O11 Cd3 93.3(5) . 1_665 ? C70 O12 Cd3 90.2(5) . 1_665 ? C77 O13 Cd3 90.4(5) . 1_655 ? C77 O13 Cd2 127.7(5) . 1_655 ? Cd3 O13 Cd2 116.7(2) 1_655 1_655 ? C77 O14 Cd3 92.0(5) . 1_655 ? C39 N3 C43 115.5(7) . . ? C39 N3 Cd2 121.7(6) . . ? C43 N3 Cd2 121.3(5) . . ? C49 N4 C48 117.4(9) . . ? C82 N5 C78 117.0(8) . . ? C82 N5 Cd3 123.1(6) . . ? C78 N5 Cd3 119.9(6) . . ? C87 N6 C88 117.6(8) . . ? C87 N6 Cd1 123.1(6) . 1_656 ? C88 N6 Cd1 119.4(6) . 1_656 ? C1 O1 Cd1 112.2(7) . . ? O1 C1 N1 128.0(13) . . ? O1 C1 N1A 111(3) . . ? C1 N1 C2 120.7(13) . . ? C1 N1 C4 119.5(13) . . ? C2 N1 C4 119.8(11) . . ? N1 C2 C3 111.5(15) . . ? C5 C4 N1 113.2(15) . . ? C1 N1A C2A 123(5) . . ? C1 N1A C4A 123(4) . . ? C2A N1A C4A 114(3) . . ? N1A C2A C3A 111(3) . . ? C5A C4A N1A 113(3) . . ? O2 C6 O3 126.6(7) . . ? O2 C6 C7 118.2(7) . . ? O3 C6 C7 115.2(7) . . ? C8 C7 C12 118.5(7) . . ? C8 C7 C6 120.0(7) . . ? C12 C7 C6 121.5(7) . . ? C9 C8 C7 120.6(8) . . ? C8 C9 C10 121.9(8) . . ? C11 C10 C9 117.5(7) . . ? C11 C10 C13 121.8(7) . . ? C9 C10 C13 120.6(7) . . ? C10 C11 C12 121.0(7) . . ? C11 C12 C7 120.5(8) . . ? C14 C13 C18 118.9(7) . . ? C14 C13 C10 120.2(7) . . ? C18 C13 C10 120.7(7) . . ? C13 C14 C15 120.9(7) . . ? C16 C15 C14 117.4(7) . . ? C16 C15 C32 120.8(7) . . ? C14 C15 C32 121.5(7) . . ? C17 C16 C15 122.4(7) . . ? C16 C17 C18 119.7(7) . . ? C16 C17 C19 119.7(7) . . ? C18 C17 C19 120.5(7) . . ? C17 C18 C13 120.7(7) . . ? C24 C19 C20 119.7(7) . . ? C24 C19 C17 120.3(7) . . ? C20 C19 C17 119.9(8) . . ? C21 C20 C19 120.1(8) . . ? C20 C21 C22 120.0(7) . . ? C23 C22 C21 119.2(7) . . ? C23 C22 C25 121.5(7) . . ? C21 C22 C25 119.3(7) . . ? C22 C23 C24 120.5(8) . . ? C19 C24 C23 120.5(7) . . ? O5 C25 O4 123.2(7) . . ? O5 C25 C22 119.7(8) . . ? O4 C25 C22 117.0(7) . . ? O5 C25 Cd1 66.7(4) . 1_455 ? O4 C25 Cd1 60.6(4) . 1_455 ? C22 C25 Cd1 154.6(5) . 1_455 ? C28 C27 C32 122.6(8) . . ? C29 C28 C27 119.9(8) . . ? C28 C29 C30 118.8(7) . . ? C28 C29 C33 120.3(8) . . ? C30 C29 C33 120.8(8) . . ? C31 C30 C29 121.3(8) . . ? C30 C31 C32 121.6(8) . . ? C27 C32 C31 115.7(7) . . ? C27 C32 C15 122.4(7) . . ? C31 C32 C15 122.0(7) . . ? O7 C33 O6 122.1(8) . . ? O7 C33 C29 121.2(8) . . ? O6 C33 C29 116.7(8) . . ? C34 O8 Cd2 145(2) . . ? C34 N2 C37 118.3(16) . . ? C34 N2 C35 118.4(17) . . ? C37 N2 C35 123.0(14) . . ? O8 C34 N2 124(2) . . ? N2 C35 C36 108(2) . . ? C38 C37 N2 114.4(18) . . ? C34A O8A Cd2 140(10) . . ? C35A N2A C37A 120(6) . . ? C35A N2A C34A 126(7) . . ? C37A N2A C34A 113(6) . . ? O8A C34A N2A 148(10) . . ? N2A C35A C36A 115(7) . . ? C38A C37A N2A 132(9) . . ? N3 C39 C40 124.7(8) . . ? C39 C40 C41 119.5(8) . . ? C42 C41 C40 116.4(8) . . ? C42 C41 C44 119.0(8) . . ? C40 C41 C44 124.5(8) . . ? C43 C42 C41 120.6(8) . . ? N3 C43 C42 123.2(8) . . ? C45 C44 C41 125.4(9) . . ? C44 C45 C46 124.8(9) . . ? C50 C46 C47 117.1(9) . . ? C50 C46 C45 124.2(9) . . ? C47 C46 C45 118.7(9) . . ? C48 C47 C46 119.0(10) . . ? N4 C48 C47 123.3(10) . . ? N4 C49 C50 124.4(10) . . ? C46 C50 C49 118.8(9) . . ? O10 C51 O9 126.6(7) . . ? O10 C51 C52 116.6(7) . . ? O9 C51 C52 116.8(7) . . ? C57 C52 C53 118.8(7) . . ? C57 C52 C51 122.0(7) . . ? C53 C52 C51 119.1(7) . . ? C54 C53 C52 119.3(8) . . ? C53 C54 C55 122.2(8) . . ? C56 C55 C54 117.0(7) . . ? C56 C55 C58 122.3(7) . . ? C54 C55 C58 120.7(7) . . ? C57 C56 C55 121.2(7) . . ? C52 C57 C56 121.5(8) . . ? C63 C58 C59 117.6(7) . . ? C63 C58 C55 120.8(7) . . ? C59 C58 C55 121.5(7) . . ? C58 C59 C60 122.0(7) . . ? C61 C60 C59 118.1(7) . . ? C61 C60 C71 120.8(6) . . ? C59 C60 C71 121.0(7) . . ? C60 C61 C62 121.5(7) . . ? C63 C62 C61 119.2(7) . . ? C63 C62 C64 120.9(7) . . ? C61 C62 C64 119.8(6) . . ? C62 C63 C58 121.4(7) . . ? C65 C64 C69 119.4(7) . . ? C65 C64 C62 120.3(7) . . ? C69 C64 C62 120.3(7) . . ? C64 C65 C66 120.2(8) . . ? C67 C66 C65 121.0(7) . . ? C66 C67 C68 118.4(7) . . ? C66 C67 C70 120.9(7) . . ? C68 C67 C70 120.6(7) . . ? C67 C68 C69 120.6(8) . . ? C68 C69 C64 120.4(7) . . ? O11 C70 O12 120.8(7) . . ? O11 C70 C67 119.7(7) . . ? O12 C70 C67 119.5(8) . . ? O11 C70 Cd3 59.0(4) . 1_665 ? O12 C70 Cd3 61.9(4) . 1_665 ? C67 C70 Cd3 178.0(6) . 1_665 ? C76 C71 C72 118.0(7) . . ? C76 C71 C60 120.7(7) . . ? C72 C71 C60 121.2(7) . . ? C73 C72 C71 121.6(8) . . ? C72 C73 C74 119.9(8) . . ? C75 C74 C73 118.9(7) . . ? C75 C74 C77 121.6(7) . . ? C73 C74 C77 119.4(7) . . ? C74 C75 C76 121.3(8) . . ? C71 C76 C75 120.1(8) . . ? O13 C77 O14 121.5(7) . . ? O13 C77 C74 120.4(7) . . ? O14 C77 C74 118.0(8) . . ? O13 C77 Cd3 61.8(4) . 1_655 ? O14 C77 Cd3 60.1(4) . 1_655 ? C74 C77 Cd3 171.1(5) . 1_655 ? N5 C78 C79 122.3(9) . . ? C78 C79 C80 119.9(9) . . ? C81 C80 C79 117.3(8) . . ? C81 C80 C83 118.9(9) . . ? C79 C80 C83 123.8(9) . . ? C82 C81 C80 118.9(9) . . ? N5 C82 C81 124.6(9) . . ? C84 C83 C80 127.7(10) . . ? C83 C84 C85 124.1(10) . . ? C86 C85 C89 117.6(9) . . ? C86 C85 C84 122.2(9) . . ? C89 C85 C84 120.2(9) . . ? C85 C86 C87 119.9(9) . . ? N6 C87 C86 123.7(8) . . ? N6 C88 C89 121.1(9) . . ? C85 C89 C88 120.1(9) . . ? C95 N8 C96 127.6(18) . . ? C95 N8 C98 120.0(18) . . ? C96 N8 C98 112.4(17) . . ? O16 C95 N8 131(2) . . ? N8 C96 C97 117.2(18) . . ? N8 C98 C99 107.2(18) . . ? C102 N9 C100 118.6(16) . . ? C102 N9 C101 125.5(15) . . ? C100 N9 C101 115.8(16) . . ? N9 C100 C103 108.9(14) . . ? N9 C101 C104 132.5(18) . . ? O17 C102 N9 105.6(16) . . ? Cl2 C105 Cl3 111.3(6) . . ? Cl2 C105 Cl1 109.3(6) . . ? Cl3 C105 Cl1 110.5(5) . . ? 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 Cd1 O2 2.237(5) . ? Cd1 O6 2.265(6) 1_665 ? Cd1 N6 2.344(7) 1_454 ? Cd1 O4 2.387(5) 1_655 ? Cd1 O1 2.424(6) . ? Cd1 O5 2.519(6) 1_655 ? Cd1 C25 2.738(8) 1_655 ? Cd2 O8A 2.20(9) . ? Cd2 O3 2.227(5) . ? Cd2 O9 2.229(6) . ? Cd2 O8 2.25(2) . ? Cd2 N3 2.337(7) . ? Cd2 O4 2.354(5) 1_655 ? Cd2 O13 2.415(6) 1_455 ? Cd3 O10 2.188(6) . ? Cd3 N5 2.291(7) . ? Cd3 O11 2.309(6) 1_445 ? Cd3 O14 2.339(6) 1_455 ? Cd3 O12 2.374(6) 1_445 ? Cd3 O13 2.378(5) 1_455 ? Cd3 C70 2.691(8) 1_445 ? Cd3 C77 2.697(8) 1_455 ? O2 C6 1.247(9) . ? O3 C6 1.260(9) . ? O4 C25 1.287(10) . ? O5 C25 1.226(10) . ? O6 C33 1.262(11) . ? O7 C33 1.252(12) . ? O9 C51 1.250(10) . ? O10 C51 1.242(10) . ? O11 C70 1.256(10) . ? O12 C70 1.258(10) . ? O13 C77 1.257(10) . ? O14 C77 1.266(10) . ? N3 C39 1.337(11) . ? N3 C43 1.364(11) . ? N4 C49 1.310(13) . ? N4 C48 1.320(14) . ? N5 C82 1.321(11) . ? N5 C78 1.344(11) . ? N6 C87 1.332(11) . ? N6 C88 1.356(11) . ? O1 C1 1.248(12) . ? C1 N1 1.319(13) . ? C1 N1A 1.34(2) . ? N1 C2 1.445(18) . ? N1 C4 1.511(17) . ? C2 C3 1.48(2) . ? C4 C5 1.42(2) . ? N1A C2A 1.46(3) . ? N1A C4A 1.53(2) . ? C2A C3A 1.48(3) . ? C4A C5A 1.42(3) . ? C6 C7 1.517(10) . ? C7 C8 1.375(11) . ? C7 C12 1.395(11) . ? C8 C9 1.375(11) . ? C9 C10 1.388(11) . ? C10 C11 1.387(11) . ? C10 C13 1.492(10) . ? C11 C12 1.388(11) . ? C13 C14 1.389(11) . ? C13 C18 1.407(11) . ? C14 C15 1.414(11) . ? C15 C16 1.405(11) . ? C15 C32 1.472(11) . ? C16 C17 1.360(11) . ? C17 C18 1.385(11) . ? C17 C19 1.506(10) . ? C19 C24 1.384(12) . ? C19 C20 1.394(11) . ? C20 C21 1.389(11) . ? C21 C22 1.412(11) . ? C22 C23 1.381(11) . ? C22 C25 1.513(10) . ? C23 C24 1.391(11) . ? C27 C28 1.383(11) . ? C27 C32 1.412(11) . ? C28 C29 1.383(11) . ? C29 C30 1.402(11) . ? C29 C33 1.498(11) . ? C30 C31 1.361(11) . ? C31 C32 1.419(11) . ? O8 C34 1.14(3) . ? N2 C34 1.373(19) . ? N2 C37 1.49(2) . ? N2 C35 1.51(3) . ? C35 C36 1.52(3) . ? C37 C38 1.38(2) . ? O8A C34A 0.90(11) . ? N2A C35A 1.29(9) . ? N2A C37A 1.45(10) . ? N2A C34A 1.48(8) . ? C35A C36A 1.85(10) . ? C37A C38A 1.14(10) . ? C39 C40 1.390(12) . ? C40 C41 1.395(12) . ? C41 C42 1.392(12) . ? C41 C44 1.456(12) . ? C42 C43 1.385(12) . ? C44 C45 1.344(13) . ? C45 C46 1.471(13) . ? C46 C50 1.378(13) . ? C46 C47 1.403(13) . ? C47 C48 1.401(14) . ? C49 C50 1.403(13) . ? C51 C52 1.508(10) . ? C52 C57 1.374(11) . ? C52 C53 1.401(11) . ? C53 C54 1.389(11) . ? C54 C55 1.402(11) . ? C55 C56 1.391(11) . ? C55 C58 1.472(10) . ? C56 C57 1.380(11) . ? C58 C63 1.398(10) . ? C58 C59 1.402(11) . ? C59 C60 1.403(10) . ? C60 C61 1.382(10) . ? C60 C71 1.468(10) . ? C61 C62 1.394(10) . ? C62 C63 1.388(10) . ? C62 C64 1.498(10) . ? C64 C65 1.365(11) . ? C64 C69 1.390(11) . ? C65 C66 1.397(11) . ? C66 C67 1.382(11) . ? C67 C68 1.386(11) . ? C67 C70 1.485(11) . ? C68 C69 1.387(11) . ? C71 C76 1.398(11) . ? C71 C72 1.400(11) . ? C72 C73 1.389(11) . ? C73 C74 1.401(11) . ? C74 C75 1.377(12) . ? C74 C77 1.495(11) . ? C75 C76 1.402(11) . ? C78 C79 1.384(12) . ? C79 C80 1.392(13) . ? C80 C81 1.380(13) . ? C80 C83 1.479(12) . ? C81 C82 1.378(12) . ? C83 C84 1.284(13) . ? C84 C85 1.493(13) . ? C85 C86 1.363(13) . ? C85 C89 1.393(14) . ? C86 C87 1.379(12) . ? C88 C89 1.397(13) . ? O16 C95 1.170(17) . ? N8 C95 1.305(16) . ? N8 C96 1.403(16) . ? N8 C98 1.489(16) . ? C96 C97 1.518(17) . ? C98 C99 1.490(18) . ? O17 C102 1.171(15) . ? N9 C102 1.305(15) . ? N9 C100 1.358(15) . ? N9 C101 1.369(15) . ? C100 C103 1.598(17) . ? C101 C104 1.404(17) . ? C105 Cl2 1.739(11) . ? C105 Cl3 1.763(11) . ? C105 Cl1 1.766(11) . ? loop_ _publcif_info_exptl_table_extra_item sin_theta_over_lambda_max loop_ _publcif_info_exptl_table_header_item ?