####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_Kcryptofix_MoCN6_293K _database_code_depnum_ccdc_archive 'CCDC 2352266' loop_ _audit_author_name _audit_author_address 'Michal Magott' ;Jagiellonian University Poland ; _audit_update_record ; 2024-04-30 deposited with the CCDC. 2025-01-11 downloaded from the CCDC. ; # start Validation Reply Form _vrf_PLAT230_Kcryptofix_MoCN6_293K ; PROBLEM: Hirshfeld Test Diff for O9 --C38 . 10.3 s.u. RESPONSE: At room temperature, the crystal begins to lose its crystallization solvent, resulting in a deterioration of structural parameters. ; _vrf_PLAT230_Kcryptofix_MoCN6_293K_2 ; PROBLEM: Hirshfeld Test Diff for O10 --C40 . 12.1 s.u. RESPONSE: At room temperature, the crystal begins to lose its crystallization solvent, resulting in a deterioration of structural parameters. ; _vrf_PLAT230_Kcryptofix_MoCN6_293K_3 ; PROBLEM: Hirshfeld Test Diff for O10 --C41 . 13.5 s.u. RESPONSE: At room temperature, the crystal begins to lose its crystallization solvent, resulting in a deterioration of structural parameters. ; _vrf_PLAT230_Kcryptofix_MoCN6_293K_4 ; PROBLEM: Hirshfeld Test Diff for C33 --C34 . 7.4 s.u. RESPONSE: At room temperature, the crystal begins to lose its crystallization solvent, resulting in a deterioration of structural parameters. ; _vrf_PLAT230_Kcryptofix_MoCN6_293K_5 ; PROBLEM: Hirshfeld Test Diff for C35 --C36 . 7.3 s.u. RESPONSE: At room temperature, the crystal begins to lose its crystallization solvent, resulting in a deterioration of structural parameters. ; _vrf_PLAT230_Kcryptofix_MoCN6_293K_6 ; PROBLEM: Hirshfeld Test Diff for C37 --C38 . 10.0 s.u. RESPONSE: At room temperature, the crystal begins to lose its crystallization solvent, resulting in a deterioration of structural parameters. ; _vrf_PLAT241_Kcryptofix_MoCN6_293K ; PROBLEM: High 'MainMol' Ueq as Compared to Neighbors of O9 Check RESPONSE: At room temperature, the crystal begins to lose its crystallization solvent, resulting in a deterioration of structural parameters. ; _vrf_PLAT241_Kcryptofix_MoCN6_293K_2 ; PROBLEM: High 'MainMol' Ueq as Compared to Neighbors of O10 Check RESPONSE: At room temperature, the crystal begins to lose its crystallization solvent, resulting in a deterioration of structural parameters. ; _vrf_PLAT241_Kcryptofix_MoCN6_293K_3 ; PROBLEM: High 'MainMol' Ueq as Compared to Neighbors of C25 Check RESPONSE: At room temperature, the crystal begins to lose its crystallization solvent, resulting in a deterioration of structural parameters. ; _vrf_PLAT241_Kcryptofix_MoCN6_293K_4 ; PROBLEM: High 'MainMol' Ueq as Compared to Neighbors of C36 Check RESPONSE: At room temperature, the crystal begins to lose its crystallization solvent, resulting in a deterioration of structural parameters. ; _vrf_PLAT241_Kcryptofix_MoCN6_293K_5 ; PROBLEM: High 'MainMol' Ueq as Compared to Neighbors of C37 Check RESPONSE: At room temperature, the crystal begins to lose its crystallization solvent, resulting in a deterioration of structural parameters. ; _vrf_PLAT242_Kcryptofix_MoCN6_293K ; PROBLEM: Low 'MainMol' Ueq as Compared to Neighbors of K2 Check RESPONSE: At room temperature, the crystal begins to lose its crystallization solvent, resulting in a deterioration of structural parameters. ; _vrf_PLAT410_Kcryptofix_MoCN6_293K ; PROBLEM: Short Intra H...H Contact H02S ..H35A . 1.87 Ang. RESPONSE: At room temperature, the crystal begins to lose its crystallization solvent, resulting in a deterioration of structural parameters. ; _vrf_PLAT410_Kcryptofix_MoCN6_293K_2 ; PROBLEM: Short Intra H...H Contact H02I ..H037 . 1.86 Ang. RESPONSE: At room temperature, the crystal begins to lose its crystallization solvent, resulting in a deterioration of structural parameters. ; _vrf_PLAT410_Kcryptofix_MoCN6_293K_3 ; PROBLEM: Short Intra H...H Contact H31A ..H38A . 1.86 Ang. RESPONSE: At room temperature, the crystal begins to lose its crystallization solvent, resulting in a deterioration of structural parameters. ; _vrf_PLAT910_Kcryptofix_MoCN6_293K ; PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 11 Note RESPONSE: At room temperature, the crystal begins to lose its crystallization solvent, resulting in a deterioration of structural parameters. ; # Added during the CSD deposition process: Tuesday 30 April 2024 12:26 PM # end Validation Reply Form _audit_creation_method SHELXL-2018/3 _shelx_SHELXL_version_number 2018/3 _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C64 H114 K3 Mo N14 O18' _chemical_formula_weight 1580.93 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' 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' K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system orthorhombic _space_group_IT_number 61 _space_group_name_H-M_alt 'P b c a' _space_group_name_Hall '-P 2ac 2ab' _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. ; loop_ _space_group_symop_operation_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' '-x, -y, -z' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' 'x-1/2, y, -z-1/2' _cell_length_a 18.4282(14) _cell_length_b 20.1869(18) _cell_length_c 43.971(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 16358(2) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 2769 _cell_measurement_theta_min 2.68 _cell_measurement_theta_max 23.44 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.284 _exptl_crystal_F_000 6712 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.360 _exptl_crystal_size_mid 0.260 _exptl_crystal_size_min 0.100 _exptl_absorpt_coefficient_mu 0.382 _shelx_estimated_absorpt_T_min 0.875 _shelx_estimated_absorpt_T_max 0.963 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6559 _exptl_absorpt_correction_T_max 0.7452 _exptl_absorpt_process_details ; SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ; _exptl_absorpt_special_details ? _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source ? _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 150923 _diffrn_reflns_av_unetI/netI 0.0518 _diffrn_reflns_av_R_equivalents 0.1321 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -52 _diffrn_reflns_limit_l_max 52 _diffrn_reflns_theta_min 2.347 _diffrn_reflns_theta_max 25.358 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.984 _diffrn_measured_fraction_theta_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.984 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.984 _diffrn_reflns_point_group_measured_fraction_full 0.994 _reflns_number_total 14756 _reflns_number_gt 8517 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0436P)^2^+57.3389P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 14756 _refine_ls_number_parameters 903 _refine_ls_number_restraints 70 _refine_ls_R_factor_all 0.1442 _refine_ls_R_factor_gt 0.0810 _refine_ls_wR_factor_ref 0.1866 _refine_ls_wR_factor_gt 0.1578 _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_restrained_S_all 1.062 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 Mo1 Mo 0.50530(3) 0.64662(2) 0.35887(2) 0.04080(14) Uani 1 1 d . . . . . O1 O 0.3255(3) 0.3692(3) 0.19793(11) 0.0840(15) Uani 1 1 d . . . . . N1 N 0.3259(3) 0.6410(3) 0.35682(14) 0.0741(16) Uani 1 1 d . . . . . K1 K 0.25103(7) 0.40007(6) 0.25229(3) 0.0480(3) Uani 1 1 d . . . . . C1 C 0.3872(3) 0.6428(3) 0.35717(13) 0.0474(13) Uani 1 1 d . . . . . C2 C 0.5067(3) 0.5381(3) 0.35824(14) 0.0496(14) Uani 1 1 d . . . . . O2 O 0.3018(3) 0.2708(2) 0.24243(11) 0.0797(15) Uani 1 1 d . . . . . N2 N 0.5056(3) 0.4821(3) 0.35707(14) 0.0783(17) Uani 1 1 d . . . . . K2 K 0.47989(7) 0.14143(7) 0.36506(3) 0.0574(4) Uani 1 1 d . . . . . C3 C 0.5115(3) 0.6453(3) 0.30993(13) 0.0509(14) Uani 1 1 d . . . . . O3 O 0.3498(3) 0.4950(2) 0.27453(11) 0.0783(15) Uani 1 1 d . . . . . N3 N 0.5146(4) 0.6447(3) 0.28449(13) 0.0870(19) Uani 1 1 d . . . . . K3 K 0.25686(8) 1.10371(7) 0.53500(3) 0.0603(4) Uani 1 1 d . . . . . C4 C 0.6233(4) 0.6487(4) 0.36160(15) 0.0639(17) Uani 1 1 d . . . . . O4 O 0.2842(3) 0.4057(2) 0.31471(10) 0.0700(13) Uani 1 1 d . . . . . N4 N 0.6844(4) 0.6487(4) 0.36331(18) 0.109(3) Uani 1 1 d . . . . . N5 N 0.4906(3) 0.6476(3) 0.43365(13) 0.0791(17) Uani 1 1 d . . . . . O5 O 0.1469(3) 0.4815(2) 0.22477(11) 0.0708(13) Uani 1 1 d . . . . . C5 C 0.4972(3) 0.6474(3) 0.40804(13) 0.0538(14) Uani 1 1 d . . . . . O6 O 0.1028(2) 0.3642(3) 0.25427(11) 0.0776(14) Uani 1 1 d . . . . . N6 N 0.4967(3) 0.8119(3) 0.35542(13) 0.0712(16) Uani 1 1 d . . . . . C6 C 0.5008(3) 0.7544(3) 0.35680(13) 0.0481(13) Uani 1 1 d . . . . . C49 C 0.1181(5) 1.0251(6) 0.5823(2) 0.124(4) Uani 1 1 d . . . . . H49A H 0.087883 0.989385 0.589934 0.149 Uiso 1 1 calc R U . . . H49B H 0.088155 1.064465 0.581060 0.149 Uiso 1 1 calc R U . . . C48 C 0.4168(7) 1.1659(6) 0.4905(3) 0.140(5) Uani 1 1 d . . . . . H01M H 0.462435 1.189414 0.488506 0.168 Uiso 1 1 calc R U . . . H01N H 0.389619 1.172877 0.471871 0.168 Uiso 1 1 calc R U . . . C47 C 0.4321(6) 1.0959(6) 0.4934(3) 0.139(4) Uani 1 1 d . . . . . H47A H 0.460343 1.081349 0.476015 0.167 Uiso 1 1 calc R U . . . H47B H 0.460854 1.088413 0.511550 0.167 Uiso 1 1 calc R U . . . C46 C 0.3818(6) 0.9909(6) 0.4970(3) 0.132(4) Uani 1 1 d . . . . . H46A H 0.410005 0.981979 0.515130 0.159 Uiso 1 1 calc R U . . . H46B H 0.410704 0.977497 0.479568 0.159 Uiso 1 1 calc R U . . . C45 C 0.3183(6) 0.9526(5) 0.4978(2) 0.123(4) Uani 1 1 d . . . . . H014 H 0.290873 0.960058 0.479245 0.148 Uiso 1 1 calc R U . . . H015 H 0.331362 0.906070 0.498475 0.148 Uiso 1 1 calc R U . . . O15 O 0.2189(3) 1.0936(3) 0.59510(11) 0.0868(16) Uani 1 1 d . . . . . O14 O 0.3690(3) 1.0588(3) 0.49511(14) 0.0953(17) Uani 1 1 d . . . . . N14 N 0.4073(8) 0.8664(6) 0.4468(3) 0.182(5) Uani 1 1 d . . . . . C44 C 0.2167(6) 0.9251(5) 0.5243(2) 0.132(4) Uani 1 1 d . . . . . H01Q H 0.233872 0.879780 0.525490 0.158 Uiso 1 1 calc R U . . . H01R H 0.187312 0.929448 0.506130 0.158 Uiso 1 1 calc R U . . . C43 C 0.1718(6) 0.9403(5) 0.5515(3) 0.125(4) Uani 1 1 d . . . . . H43A H 0.131783 0.909156 0.552292 0.150 Uiso 1 1 calc R U . . . H43B H 0.201118 0.933614 0.569538 0.150 Uiso 1 1 calc R U . . . C42 C 0.6223(6) 0.2531(6) 0.3403(3) 0.168(6) Uani 1 1 d D U . . . H02S H 0.652924 0.214690 0.343586 0.201 Uiso 1 1 calc DR U . . . H02T H 0.652421 0.292409 0.339285 0.201 Uiso 1 1 calc R U . . . C41 C 0.5720(7) 0.2444(5) 0.3081(3) 0.158(6) Uani 1 1 d . U . . . H02I H 0.540611 0.282530 0.305464 0.189 Uiso 1 1 calc DR U . . . H02J H 0.603531 0.241093 0.290528 0.189 Uiso 1 1 calc R U . . . C40 C 0.4834(7) 0.1874(9) 0.2889(2) 0.164(6) Uani 1 1 d . U . . . H03A H 0.508583 0.194989 0.269858 0.197 Uiso 1 1 calc R U . . . H03B H 0.449475 0.223538 0.292042 0.197 Uiso 1 1 calc R U . . . O8 O 0.6012(4) 0.1434(5) 0.4025(3) 0.177(4) Uani 1 1 d . . . . . N8 N 0.2039(3) 0.2906(3) 0.29301(13) 0.0618(14) Uani 1 1 d . . . . . C8 C 0.3697(5) 0.4190(5) 0.18732(19) 0.095(3) Uani 1 1 d . . . . . H01I H 0.390743 0.405978 0.167996 0.114 Uiso 1 1 calc R U . . . H01J H 0.408972 0.426485 0.201606 0.114 Uiso 1 1 calc R U . . . C7 C 0.3269(5) 0.4815(5) 0.18335(17) 0.093(3) Uani 1 1 d . . . . . H7A H 0.356968 0.513948 0.173038 0.112 Uiso 1 1 calc R U . . . H7B H 0.285442 0.472388 0.170448 0.112 Uiso 1 1 calc R U . . . O7 O 0.5434(4) 0.0262(4) 0.3868(2) 0.132(3) Uani 1 1 d . . . . . N7 N 0.3011(3) 0.5100(3) 0.21220(13) 0.0716(17) Uani 1 1 d . . . . . O9 O 0.4049(5) 0.1067(7) 0.3143(2) 0.195(5) Uani 1 1 d . . . . . N9 N 0.3899(5) 0.0277(4) 0.3720(3) 0.154(4) Uani 1 1 d D . . . . C9 C 0.3633(5) 0.3060(5) 0.1999(2) 0.103(3) Uani 1 1 d . . . . . H02E H 0.380106 0.293201 0.179893 0.123 Uiso 1 1 calc R U . . . H02F H 0.405348 0.310786 0.213012 0.123 Uiso 1 1 calc R U . . . C52 C 0.3124(5) 1.1704(4) 0.60647(18) 0.089(3) Uani 1 1 d . . . . . H52A H 0.279167 1.207595 0.605535 0.106 Uiso 1 1 calc R U . . . H52B H 0.349537 1.180555 0.621403 0.106 Uiso 1 1 calc R U . . . C11 C 0.2661(5) 0.2177(4) 0.2566(2) 0.097(3) Uani 1 1 d . . . . . H03I H 0.296200 0.178373 0.255533 0.117 Uiso 1 1 calc R U . . . H03J H 0.220895 0.208588 0.246136 0.117 Uiso 1 1 calc R U . . . O11 O 0.3652(3) 0.1474(3) 0.40599(11) 0.0741(13) Uani 1 1 d . . . . . N11 N 0.1424(4) 1.0080(4) 0.55201(15) 0.087(2) Uani 1 1 d . . . . . C53 C 0.3864(5) 1.2174(4) 0.5700(2) 0.100(3) Uani 1 1 d . . . . . H53A H 0.421543 1.227065 0.585841 0.120 Uiso 1 1 calc R U . . . H53B H 0.355144 1.255754 0.567693 0.120 Uiso 1 1 calc R U . . . C10 C 0.3179(5) 0.2563(5) 0.2116(2) 0.101(3) Uani 1 1 d . . . . . H03M H 0.341837 0.213676 0.210156 0.121 Uiso 1 1 calc R U . . . H03N H 0.273356 0.254356 0.199848 0.121 Uiso 1 1 calc R U . . . O10 O 0.5295(6) 0.1858(5) 0.3109(2) 0.184(4) Uani 1 1 d . U . . . N10 N 0.5702(6) 0.2587(4) 0.3628(4) 0.201(6) Uani 1 1 d D U . . . C14 C 0.3490(6) 0.5574(4) 0.2598(2) 0.109(3) Uani 1 1 d . . . . . H01W H 0.387288 0.585337 0.267797 0.131 Uiso 1 1 calc R U . . . H01X H 0.302885 0.579263 0.263216 0.131 Uiso 1 1 calc R U . . . C50 C 0.1778(5) 1.0374(5) 0.60472(18) 0.095(3) Uani 1 1 d . . . . . H50 H 0.157379 1.045565 0.624706 0.114 Uiso 1 1 calc R U . . . H01D H 0.209013 0.998854 0.605986 0.114 Uiso 1 1 calc R U . . . C54 C 0.4249(5) 1.2040(5) 0.5408(2) 0.116(3) Uani 1 1 d . . . . . H01E H 0.457184 1.240710 0.536443 0.140 Uiso 1 1 calc R U . . . H01F H 0.454417 1.164558 0.543202 0.140 Uiso 1 1 calc R U . . . C51 C 0.2727(4) 1.1103(4) 0.61583(16) 0.086(2) Uani 1 1 d . . . . . H01G H 0.306565 1.073736 0.617683 0.103 Uiso 1 1 calc R U . . . H01H H 0.250871 1.117659 0.635614 0.103 Uiso 1 1 calc R U . . . C55 C 0.0852(6) 1.0118(7) 0.5313(3) 0.155(5) Uani 1 1 d . . . . . H01O H 0.044539 0.986857 0.539364 0.186 Uiso 1 1 calc R U . . . H01P H 0.100113 0.990791 0.512513 0.186 Uiso 1 1 calc R U . . . C13 C 0.3600(5) 0.5466(4) 0.2271(2) 0.109(3) Uani 1 1 d . . . . . H025 H 0.365219 0.589347 0.217181 0.131 Uiso 1 1 calc R U . . . H026 H 0.405045 0.522536 0.224164 0.131 Uiso 1 1 calc R U . . . O13 O 0.2752(4) 0.9676(3) 0.52260(13) 0.103(2) Uani 1 1 d . . . . . N13 N 0.3266(14) 0.4119(7) 0.4390(5) 0.391(17) Uani 1 1 d . . . . . C26 C 0.3184(5) 0.0912(5) 0.4073(2) 0.101(3) Uani 1 1 d . . . . . H26A H 0.295596 0.089579 0.427177 0.121 Uiso 1 1 calc R U . . . H26B H 0.280369 0.096234 0.392243 0.121 Uiso 1 1 calc R U . . . C27 C 0.3261(5) 0.2056(5) 0.4007(2) 0.101(3) Uani 1 1 d . . . . . H02K H 0.286667 0.208824 0.415233 0.121 Uiso 1 1 calc R U . . . H02L H 0.305337 0.204301 0.380460 0.121 Uiso 1 1 calc R U . . . C25 C 0.3533(7) 0.0338(6) 0.4023(4) 0.207(9) Uani 1 1 d . . . . . H25A H 0.318666 -0.002103 0.404360 0.248 Uiso 1 1 calc R U . . . H25B H 0.389578 0.028163 0.418102 0.248 Uiso 1 1 calc R U . . . C31 C 0.4282(9) -0.0294(5) 0.3700(4) 0.199(7) Uani 1 1 d D . . . . H31A H 0.447724 -0.033551 0.349643 0.239 Uiso 1 1 calc R U . . . H31B H 0.395715 -0.066508 0.373448 0.239 Uiso 1 1 calc R U . . . C12 C 0.2511(5) 0.2342(4) 0.28896(18) 0.084(2) Uani 1 1 d . . . . . H023 H 0.229106 0.196014 0.298683 0.101 Uiso 1 1 calc R U . . . H024 H 0.296733 0.242978 0.299170 0.101 Uiso 1 1 calc R U . . . O12 O 0.4239(3) 0.2643(3) 0.38071(15) 0.0986(19) Uani 1 1 d . . . . . N12 N 0.3766(5) 1.1947(4) 0.51533(16) 0.098(2) Uani 1 1 d . . . . . C24 C 0.1287(4) 0.2712(4) 0.28591(19) 0.085(2) Uani 1 1 d . . . . . H01Y H 0.128932 0.243109 0.268003 0.102 Uiso 1 1 calc R U . . . H01Z H 0.109659 0.245212 0.302683 0.102 Uiso 1 1 calc R U . . . C23 C 0.0799(4) 0.3276(5) 0.28043(19) 0.095(3) Uani 1 1 d . . . . . H03K H 0.030813 0.311588 0.277338 0.113 Uiso 1 1 calc R U . . . H03L H 0.079796 0.356420 0.298084 0.113 Uiso 1 1 calc R U . . . C15 C 0.3515(5) 0.5040(4) 0.30629(18) 0.096(3) Uani 1 1 d . . . . . H01S H 0.309951 0.530084 0.312646 0.115 Uiso 1 1 calc R U . . . H01T H 0.395192 0.527703 0.312012 0.115 Uiso 1 1 calc R U . . . C17 C 0.2768(4) 0.3471(4) 0.33202(15) 0.080(2) Uani 1 1 d . . . . . H17A H 0.277329 0.357963 0.353505 0.096 Uiso 1 1 calc R U . . . H17B H 0.317417 0.317884 0.327925 0.096 Uiso 1 1 calc R U . . . O17 O 0.1191(4) 1.1184(5) 0.51186(19) 0.141(3) Uani 1 1 d . . . . . C16 C 0.3500(5) 0.4397(5) 0.32127(18) 0.096(3) Uani 1 1 d . . . . . H032 H 0.390822 0.413362 0.314414 0.116 Uiso 1 1 calc R U . . . H033 H 0.354438 0.445754 0.343073 0.116 Uiso 1 1 calc R U . . . O16 O 0.3442(3) 1.1613(2) 0.57842(11) 0.0807(15) Uani 1 1 d . . . . . C33 C 0.5771(10) 0.0278(8) 0.4100(3) 0.189(8) Uani 1 1 d . U . . . H33A H 0.599730 -0.014821 0.413720 0.227 Uiso 1 1 calc R U . . . H33B H 0.545112 0.037781 0.426924 0.227 Uiso 1 1 calc R U . . . C32 C 0.4885(8) -0.0328(5) 0.3922(4) 0.162(6) Uani 1 1 d . . . . . H32A H 0.513734 -0.074708 0.389977 0.195 Uiso 1 1 calc R U . . . H32B H 0.469245 -0.030462 0.412689 0.195 Uiso 1 1 calc R U . . . C63 C 0.3624(5) 0.7860(5) 0.4073(2) 0.108(3) Uani 1 1 d . . . . . H018 H 0.385238 0.796157 0.388287 0.162 Uiso 1 1 calc R U . . . H019 H 0.310631 0.787597 0.404959 0.162 Uiso 1 1 calc R U . . . H020 H 0.376598 0.742512 0.413810 0.162 Uiso 1 1 calc R U . . . O18 O 0.2209(6) 1.2208(4) 0.50386(16) 0.140(3) Uani 1 1 d . . . . . C20 C 0.1704(5) 0.5200(4) 0.19972(18) 0.084(2) Uani 1 1 d . . . . . H01U H 0.133516 0.552522 0.194637 0.101 Uiso 1 1 calc R U . . . H01V H 0.177600 0.491691 0.182161 0.101 Uiso 1 1 calc R U . . . C19 C 0.2396(5) 0.5543(4) 0.20741(19) 0.094(3) Uani 1 1 d . . . . . H01K H 0.251448 0.584812 0.191089 0.112 Uiso 1 1 calc R U . . . H01L H 0.232220 0.580322 0.225707 0.112 Uiso 1 1 calc R U . . . C18 C 0.2078(4) 0.3126(4) 0.32443(15) 0.076(2) Uani 1 1 d . . . . . H016 H 0.202461 0.274417 0.337660 0.091 Uiso 1 1 calc R U . . . H017 H 0.167511 0.342250 0.328436 0.091 Uiso 1 1 calc R U . . . C22 C 0.0538(4) 0.4151(5) 0.2467(2) 0.102(3) Uani 1 1 d . . . . . H021 H 0.049895 0.446043 0.263521 0.123 Uiso 1 1 calc R U . . . H022 H 0.006120 0.396478 0.242960 0.123 Uiso 1 1 calc R U . . . C21 C 0.0794(4) 0.4503(5) 0.21927(19) 0.091(3) Uani 1 1 d . . . . . H010 H 0.084513 0.419002 0.202662 0.110 Uiso 1 1 calc R U . . . H011 H 0.043882 0.483282 0.213347 0.110 Uiso 1 1 calc R U . . . C64 C 0.3829(9) 0.8305(6) 0.4282(3) 0.143(5) Uani 1 1 d . . . . . C59 C 0.2782(10) 1.2493(6) 0.4875(3) 0.172(7) Uani 1 1 d . . . . . H02C H 0.263061 1.292279 0.479917 0.206 Uiso 1 1 calc R U . . . H02D H 0.289466 1.221558 0.470148 0.206 Uiso 1 1 calc R U . . . C58 C 0.1554(11) 1.2134(9) 0.4861(4) 0.212(9) Uani 1 1 d . . . . . H02G H 0.165299 1.186521 0.468294 0.254 Uiso 1 1 calc R U . . . H02H H 0.138869 1.256550 0.479279 0.254 Uiso 1 1 calc R U . . . C62 C 0.3499(10) 0.4575(7) 0.4297(4) 0.197(8) Uani 1 1 d . . . . . C61 C 0.3763(6) 0.5139(5) 0.4184(2) 0.132(4) Uani 1 1 d . . . . . H02O H 0.413983 0.504078 0.404021 0.199 Uiso 1 1 calc R U . . . H02P H 0.395680 0.540399 0.434586 0.199 Uiso 1 1 calc R U . . . H02Q H 0.338060 0.537792 0.408385 0.199 Uiso 1 1 calc R U . . . C28 C 0.3723(6) 0.2630(5) 0.4035(2) 0.108(3) Uani 1 1 d . . . . . H012 H 0.342965 0.302790 0.402429 0.130 Uiso 1 1 calc R U . . . H013 H 0.396283 0.262258 0.423135 0.130 Uiso 1 1 calc R U . . . C30 C 0.5229(7) 0.3183(4) 0.3604(3) 0.219(9) Uani 1 1 d . . . . . H036 H 0.552551 0.357833 0.362116 0.262 Uiso 1 1 calc R U . . . H037 H 0.499972 0.318824 0.340509 0.262 Uiso 1 1 calc DR U . . . C37 C 0.3448(10) 0.0187(10) 0.3446(5) 0.270(10) Uani 1 1 d . U . . . H029 H 0.333479 -0.027987 0.342209 0.324 Uiso 1 1 calc R U . . . H030 H 0.299416 0.042386 0.347176 0.324 Uiso 1 1 calc R U . . . C36 C 0.6219(11) 0.2516(11) 0.3926(6) 0.300(13) Uani 1 1 d . U . . . H02Y H 0.661956 0.282533 0.390663 0.360 Uiso 1 1 calc R U . . . H02Z H 0.594250 0.264148 0.410438 0.360 Uiso 1 1 calc R U . . . C29 C 0.4696(6) 0.3191(5) 0.3828(3) 0.143(5) Uani 1 1 d . . . . . H02V H 0.492601 0.319444 0.402689 0.171 Uiso 1 1 calc R U . . . H02W H 0.441099 0.359265 0.380937 0.171 Uiso 1 1 calc R U . . . C60 C 0.3430(8) 1.2574(5) 0.5060(3) 0.152(5) Uani 1 1 d . . . . . H034 H 0.330542 1.282450 0.524100 0.183 Uiso 1 1 calc R U . . . H035 H 0.378297 1.283034 0.494642 0.183 Uiso 1 1 calc R U . . . C35 C 0.6517(9) 0.1845(8) 0.3974(4) 0.259(10) Uani 1 1 d . U . . . H35A H 0.678490 0.170866 0.379420 0.311 Uiso 1 1 calc DR U . . . H35B H 0.685070 0.185119 0.414420 0.311 Uiso 1 1 calc R U . . . C34 C 0.6348(7) 0.0814(7) 0.4069(3) 0.160(6) Uani 1 1 d . U . . . H34A H 0.664497 0.082646 0.425107 0.192 Uiso 1 1 calc R U . . . H34B H 0.666038 0.071555 0.389736 0.192 Uiso 1 1 calc R U . . . C56 C 0.0599(6) 1.0812(9) 0.5243(3) 0.155(6) Uani 1 1 d . . . . . H038 H 0.020278 1.079707 0.509802 0.187 Uiso 1 1 calc R U . . . H039 H 0.042567 1.102350 0.542710 0.187 Uiso 1 1 calc R U . . . C39 C 0.4392(7) 0.1167(8) 0.2874(2) 0.155(6) Uani 1 1 d . . . . . H39 H 0.403981 0.117884 0.271009 0.186 Uiso 1 1 calc R U . . . H02B H 0.472807 0.080738 0.283503 0.186 Uiso 1 1 calc R U . . . C38 C 0.3799(10) 0.0417(8) 0.3180(4) 0.209(9) Uani 1 1 d . U . . . H38A H 0.421484 0.013080 0.314860 0.251 Uiso 1 1 calc R U . . . H38B H 0.346879 0.033327 0.301253 0.251 Uiso 1 1 calc R U . . . C57 C 0.0994(9) 1.1822(9) 0.5043(4) 0.183(7) Uani 1 1 d . . . . . H03G H 0.091740 1.207753 0.522750 0.219 Uiso 1 1 calc R U . . . H03H H 0.054199 1.181499 0.493039 0.219 Uiso 1 1 calc R U . . . 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 Mo1 0.0465(3) 0.0352(2) 0.0407(2) -0.0032(2) 0.0005(2) -0.0008(2) O1 0.076(3) 0.103(4) 0.074(3) -0.005(3) 0.019(3) 0.013(3) N1 0.054(3) 0.081(4) 0.087(4) 0.003(4) 0.006(3) -0.004(3) K1 0.0475(7) 0.0480(7) 0.0485(7) -0.0073(7) -0.0004(6) 0.0001(6) C1 0.048(3) 0.044(3) 0.050(3) 0.000(3) 0.003(3) 0.000(3) C2 0.063(4) 0.033(3) 0.053(3) -0.003(3) -0.009(3) 0.011(3) O2 0.099(4) 0.070(3) 0.070(3) -0.016(3) 0.020(3) 0.014(3) N2 0.100(5) 0.050(3) 0.085(4) -0.004(3) -0.022(4) 0.003(3) K2 0.0541(8) 0.0475(7) 0.0707(9) 0.0071(7) 0.0041(6) -0.0011(7) C3 0.053(4) 0.055(3) 0.044(3) -0.002(3) 0.004(3) -0.001(3) O3 0.107(4) 0.061(3) 0.067(3) -0.003(3) -0.027(3) -0.023(3) N3 0.103(5) 0.112(5) 0.046(3) 0.004(4) 0.007(3) 0.010(4) K3 0.0656(9) 0.0618(9) 0.0534(8) -0.0025(7) -0.0083(7) -0.0043(7) C4 0.053(4) 0.071(4) 0.068(4) -0.013(4) -0.001(3) 0.003(4) O4 0.083(3) 0.075(3) 0.052(3) -0.002(2) -0.017(2) -0.011(3) N4 0.056(4) 0.142(7) 0.130(6) -0.029(6) -0.002(4) 0.007(5) N5 0.106(5) 0.081(4) 0.050(3) -0.005(3) 0.003(3) -0.011(4) O5 0.070(3) 0.080(3) 0.062(3) -0.002(3) -0.017(3) 0.016(3) C5 0.065(4) 0.050(3) 0.046(3) -0.004(3) 0.000(3) -0.002(4) O6 0.049(3) 0.104(4) 0.080(3) 0.009(3) 0.000(2) -0.003(3) N6 0.084(4) 0.045(3) 0.085(4) -0.003(3) 0.017(4) -0.005(3) C6 0.047(3) 0.049(3) 0.049(3) -0.004(3) 0.011(3) -0.008(3) C49 0.098(7) 0.175(11) 0.099(7) -0.024(7) 0.034(6) -0.061(7) C48 0.171(11) 0.122(9) 0.128(9) -0.032(8) 0.067(8) -0.055(8) C47 0.103(8) 0.150(11) 0.163(11) -0.052(9) 0.056(7) -0.030(8) C46 0.141(10) 0.113(9) 0.142(10) -0.033(8) 0.055(8) 0.012(8) C45 0.157(10) 0.089(7) 0.125(9) -0.041(6) 0.060(8) -0.018(7) O15 0.085(4) 0.110(4) 0.065(3) 0.002(3) -0.001(3) -0.031(3) O14 0.088(4) 0.081(4) 0.117(5) -0.015(4) 0.029(3) -0.002(3) N14 0.237(13) 0.155(11) 0.154(10) -0.040(8) 0.031(10) 0.008(10) C44 0.163(10) 0.106(8) 0.126(9) -0.047(7) 0.044(8) -0.055(8) C43 0.130(9) 0.099(8) 0.146(10) -0.022(7) 0.042(7) -0.050(7) C42 0.114(9) 0.179(12) 0.211(14) -0.030(11) 0.073(10) -0.081(9) C41 0.210(13) 0.066(6) 0.197(13) 0.035(7) 0.080(11) -0.036(8) C40 0.133(11) 0.305(19) 0.055(6) -0.039(9) -0.016(7) 0.067(12) O8 0.093(5) 0.152(8) 0.285(11) -0.080(8) -0.054(6) -0.009(6) N8 0.061(3) 0.056(3) 0.068(4) 0.005(3) 0.005(3) -0.008(3) C8 0.086(6) 0.137(8) 0.063(5) 0.008(5) 0.011(4) 0.007(6) C7 0.117(7) 0.114(7) 0.049(5) 0.013(5) 0.006(5) -0.021(6) O7 0.130(6) 0.099(5) 0.168(8) 0.032(5) 0.010(5) 0.045(5) N7 0.082(4) 0.064(4) 0.069(4) 0.012(3) -0.021(3) -0.017(3) O9 0.148(8) 0.335(15) 0.100(6) -0.065(8) -0.009(6) 0.033(9) N9 0.124(7) 0.073(6) 0.264(13) -0.061(7) 0.089(8) -0.039(5) C9 0.088(6) 0.137(9) 0.084(6) -0.018(6) 0.032(5) 0.046(6) C52 0.095(6) 0.105(7) 0.066(5) -0.029(5) 0.000(5) -0.010(5) C11 0.125(8) 0.061(5) 0.105(7) -0.007(5) -0.005(6) 0.011(5) O11 0.075(3) 0.074(3) 0.074(3) 0.007(3) 0.008(3) 0.001(3) N11 0.068(4) 0.119(6) 0.075(5) -0.019(4) 0.007(4) -0.030(4) C53 0.116(7) 0.090(6) 0.095(7) -0.020(5) -0.008(6) -0.052(6) C10 0.103(7) 0.105(7) 0.096(7) -0.036(6) 0.034(6) 0.029(6) O10 0.216(10) 0.190(9) 0.146(8) 0.065(7) 0.084(7) 0.081(8) N10 0.123(8) 0.055(5) 0.42(2) 0.002(8) 0.074(12) -0.011(5) C14 0.154(9) 0.059(5) 0.114(8) 0.004(5) -0.063(7) -0.046(5) C50 0.093(6) 0.124(8) 0.068(5) 0.000(5) 0.019(5) -0.024(6) C54 0.119(8) 0.111(8) 0.119(8) -0.024(6) 0.027(7) -0.056(6) C51 0.095(6) 0.116(7) 0.047(4) -0.010(4) -0.010(4) -0.004(6) C55 0.100(9) 0.227(16) 0.139(10) 0.005(10) -0.032(8) -0.078(10) C13 0.132(8) 0.098(7) 0.097(7) 0.031(6) -0.030(6) -0.059(6) O13 0.128(5) 0.073(4) 0.108(5) -0.027(3) 0.045(4) -0.025(4) N13 0.67(4) 0.115(10) 0.39(2) 0.003(13) 0.38(3) -0.004(17) C26 0.086(6) 0.127(8) 0.090(6) 0.000(6) 0.022(5) -0.037(6) C27 0.079(6) 0.127(8) 0.097(7) 0.012(6) 0.017(5) 0.019(6) C25 0.177(13) 0.091(9) 0.35(2) -0.009(11) 0.177(15) -0.030(8) C31 0.26(2) 0.048(7) 0.28(2) 0.043(9) -0.017(16) -0.015(9) C12 0.104(6) 0.064(5) 0.083(6) 0.010(4) -0.006(5) -0.004(5) O12 0.097(4) 0.058(3) 0.141(5) 0.004(3) 0.031(4) 0.017(3) N12 0.147(7) 0.076(5) 0.071(5) -0.014(4) 0.015(5) -0.051(5) C24 0.077(5) 0.097(6) 0.081(6) 0.013(5) -0.002(4) -0.034(5) C23 0.052(5) 0.138(8) 0.093(6) 0.024(6) 0.014(4) -0.016(5) C15 0.118(7) 0.089(6) 0.079(6) -0.021(5) -0.033(5) -0.023(5) C17 0.102(6) 0.088(6) 0.050(4) 0.004(4) -0.008(4) -0.005(5) O17 0.104(6) 0.170(8) 0.148(7) 0.022(6) -0.060(5) 0.030(5) C16 0.109(7) 0.113(7) 0.067(5) 0.003(5) -0.039(5) -0.031(6) O16 0.091(4) 0.080(4) 0.071(3) -0.019(3) -0.006(3) -0.025(3) C33 0.268(19) 0.167(14) 0.132(11) -0.044(11) -0.069(13) 0.114(14) C32 0.193(14) 0.055(6) 0.240(16) 0.052(8) -0.007(12) 0.022(8) C63 0.106(7) 0.129(8) 0.088(7) -0.024(6) 0.019(6) -0.018(6) O18 0.208(9) 0.111(6) 0.102(5) 0.036(4) -0.027(6) 0.036(6) C20 0.100(6) 0.077(5) 0.077(6) 0.014(5) -0.022(5) 0.026(5) C19 0.135(8) 0.055(5) 0.091(6) 0.011(4) -0.028(6) -0.016(5) C18 0.096(6) 0.080(5) 0.052(4) 0.009(4) 0.015(4) -0.006(5) C22 0.052(5) 0.153(9) 0.103(7) 0.007(6) -0.003(5) 0.022(5) C21 0.069(5) 0.120(7) 0.086(6) 0.015(5) -0.023(5) 0.025(5) C64 0.232(16) 0.091(8) 0.107(9) -0.005(7) 0.070(10) 0.011(9) C59 0.32(2) 0.084(8) 0.117(10) 0.036(7) -0.062(13) -0.026(11) C58 0.27(2) 0.184(16) 0.177(17) 0.070(12) -0.112(16) 0.055(16) C62 0.281(18) 0.088(9) 0.223(16) 0.001(10) 0.178(14) 0.005(11) C61 0.110(8) 0.142(10) 0.145(10) 0.044(8) 0.015(7) -0.008(7) C28 0.121(8) 0.090(7) 0.115(8) -0.007(6) 0.015(7) 0.038(6) C30 0.160(12) 0.036(5) 0.46(3) 0.024(10) 0.127(15) -0.005(6) C37 0.219(14) 0.259(16) 0.332(18) -0.048(14) -0.108(14) -0.136(13) C36 0.192(17) 0.27(2) 0.44(3) -0.05(2) -0.104(18) -0.125(17) C29 0.127(9) 0.059(6) 0.242(15) 0.010(8) 0.021(10) -0.002(6) C60 0.257(17) 0.066(7) 0.134(11) 0.011(7) 0.041(11) -0.025(9) C35 0.147(14) 0.136(13) 0.50(3) 0.057(17) 0.043(17) 0.003(12) C34 0.136(10) 0.135(10) 0.210(13) -0.038(10) -0.105(10) 0.056(9) C56 0.062(7) 0.263(18) 0.141(11) 0.012(11) -0.037(7) 0.016(10) C39 0.147(11) 0.263(17) 0.056(6) -0.008(9) 0.037(7) 0.057(11) C38 0.244(18) 0.198(15) 0.186(15) -0.100(13) 0.074(13) -0.111(14) C57 0.184(16) 0.206(18) 0.159(15) 0.006(12) -0.084(12) 0.089(14) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Mo1 C3 2.155(6) . ? Mo1 C5 2.167(6) . ? Mo1 C1 2.178(6) . ? Mo1 C4 2.179(7) . ? Mo1 C6 2.179(6) . ? Mo1 C2 2.191(5) . ? O1 C8 1.375(9) . ? O1 C9 1.456(9) . ? O1 K1 2.825(5) . ? N1 C1 1.132(7) . ? K1 O5 2.801(5) . ? K1 O2 2.805(5) . ? K1 O4 2.814(4) . ? K1 O3 2.819(5) . ? K1 O6 2.828(5) . ? K1 N8 2.973(5) . ? K1 N7 2.981(6) . ? C2 N2 1.132(7) . ? O2 C11 1.403(9) . ? O2 C10 1.419(9) . ? K2 O10 2.703(8) . ? K2 O9 2.717(8) . ? K2 O7 2.773(7) . ? K2 O12 2.774(5) . ? K2 O8 2.778(8) . ? K2 O11 2.779(5) . ? K2 N9 2.849(8) . ? K2 N10 2.895(9) . ? K2 C38 3.425(15) . ? K2 C40 3.475(12) . ? K2 C27 3.488(9) . ? K2 C33 3.518(14) . ? C3 N3 1.120(7) . ? O3 C15 1.409(8) . ? O3 C14 1.416(9) . ? K3 O15 2.742(5) . ? K3 O17 2.751(7) . ? K3 O16 2.755(5) . ? K3 O18 2.811(7) . ? K3 O13 2.821(6) . ? K3 O14 2.858(6) . ? K3 N11 2.957(7) . ? K3 N12 2.999(7) . ? C4 N4 1.129(8) . ? O4 C17 1.413(8) . ? O4 C16 1.422(8) . ? N5 C5 1.133(7) . ? O5 C21 1.414(9) . ? O5 C20 1.417(8) . ? O6 C22 1.408(9) . ? O6 C23 1.431(8) . ? N6 C6 1.165(7) . ? C49 N11 1.448(10) . ? C49 C50 1.497(11) . ? C49 H49A 0.9700 . ? C49 H49B 0.9700 . ? C48 N12 1.441(11) . ? C48 C47 1.448(14) . ? C48 H01M 0.9700 . ? C48 H01N 0.9700 . ? C47 O14 1.385(10) . ? C47 H47A 0.9700 . ? C47 H47B 0.9700 . ? C46 O14 1.393(11) . ? C46 C45 1.404(13) . ? C46 H46A 0.9700 . ? C46 H46B 0.9700 . ? C45 O13 1.385(9) . ? C45 H014 0.9700 . ? C45 H015 0.9700 . ? O15 C51 1.388(8) . ? O15 C50 1.427(9) . ? N14 C64 1.181(15) . ? C44 O13 1.379(10) . ? C44 C43 1.483(12) . ? C44 H01Q 0.9700 . ? C44 H01R 0.9700 . ? C43 N11 1.471(11) . ? C43 H43A 0.9700 . ? C43 H43B 0.9700 . ? C42 N10 1.386(8) . ? C42 C41 1.699(16) . ? C42 H02S 0.9700 . ? C42 H02T 0.9700 . ? C41 O10 1.422(13) . ? C41 H02I 0.9700 . ? C41 H02J 0.9700 . ? C40 O10 1.288(13) . ? C40 C39 1.646(18) . ? C40 H03A 0.9700 . ? C40 H03B 0.9700 . ? O8 C35 1.268(15) . ? O8 C34 1.410(12) . ? N8 C12 1.444(9) . ? N8 C18 1.453(8) . ? N8 C24 1.474(8) . ? C8 C7 1.498(11) . ? C8 H01I 0.9700 . ? C8 H01J 0.9700 . ? C7 N7 1.472(9) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? O7 C33 1.195(13) . ? O7 C32 1.581(13) . ? N7 C19 1.460(9) . ? N7 C13 1.467(9) . ? O9 C39 1.357(12) . ? O9 C38 1.399(16) . ? N9 C31 1.354(12) . ? N9 C37 1.476(19) . ? N9 C25 1.500(15) . ? C9 C10 1.402(11) . ? C9 H02E 0.9700 . ? C9 H02F 0.9700 . ? C52 O16 1.378(8) . ? C52 C51 1.476(10) . ? C52 H52A 0.9700 . ? C52 H52B 0.9700 . ? C11 C12 1.487(10) . ? C11 H03I 0.9700 . ? C11 H03J 0.9700 . ? O11 C27 1.397(9) . ? O11 C26 1.426(9) . ? N11 C55 1.394(12) . ? C53 O16 1.424(8) . ? C53 C54 1.491(11) . ? C53 H53A 0.9700 . ? C53 H53B 0.9700 . ? C10 H03M 0.9700 . ? C10 H03N 0.9700 . ? N10 C30 1.488(13) . ? N10 C36 1.62(2) . ? C14 C13 1.468(11) . ? C14 H01W 0.9700 . ? C14 H01X 0.9700 . ? C50 H50 0.9700 . ? C50 H01D 0.9700 . ? C54 N12 1.443(11) . ? C54 H01E 0.9700 . ? C54 H01F 0.9700 . ? C51 H01G 0.9700 . ? C51 H01H 0.9700 . ? C55 C56 1.508(16) . ? C55 H01O 0.9700 . ? C55 H01P 0.9700 . ? C13 H025 0.9700 . ? C13 H026 0.9700 . ? N13 C62 1.093(15) . ? C26 C25 1.342(13) . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C27 C28 1.442(12) . ? C27 H02K 0.9700 . ? C27 H02L 0.9700 . ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? C31 C32 1.479(17) . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C12 H023 0.9700 . ? C12 H024 0.9700 . ? O12 C28 1.382(10) . ? O12 C29 1.393(11) . ? N12 C60 1.467(13) . ? C24 C23 1.471(11) . ? C24 H01Y 0.9700 . ? C24 H01Z 0.9700 . ? C23 H03K 0.9700 . ? C23 H03L 0.9700 . ? C15 C16 1.456(10) . ? C15 H01S 0.9700 . ? C15 H01T 0.9700 . ? C17 C18 1.488(10) . ? C17 H17A 0.9700 . ? C17 H17B 0.9700 . ? O17 C57 1.379(15) . ? O17 C56 1.432(14) . ? C16 H032 0.9700 . ? C16 H033 0.9700 . ? C33 C34 1.52(2) . ? C33 H33A 0.9700 . ? C33 H33B 0.9700 . ? C32 H32A 0.9700 . ? C32 H32B 0.9700 . ? C63 C64 1.338(14) . ? C63 H018 0.9600 . ? C63 H019 0.9600 . ? C63 H020 0.9600 . ? O18 C59 1.401(16) . ? O18 C58 1.445(17) . ? C20 C19 1.490(10) . ? C20 H01U 0.9700 . ? C20 H01V 0.9700 . ? C19 H01K 0.9700 . ? C19 H01L 0.9700 . ? C18 H016 0.9700 . ? C18 H017 0.9700 . ? C22 C21 1.477(11) . ? C22 H021 0.9700 . ? C22 H022 0.9700 . ? C21 H010 0.9700 . ? C21 H011 0.9700 . ? C59 C60 1.455(16) . ? C59 H02C 0.9700 . ? C59 H02D 0.9700 . ? C58 C57 1.451(19) . ? C58 H02G 0.9700 . ? C58 H02H 0.9700 . ? C62 C61 1.334(14) . ? C61 H02O 0.9600 . ? C61 H02P 0.9600 . ? C61 H02Q 0.9600 . ? C28 H012 0.9700 . ? C28 H013 0.9700 . ? C30 C29 1.394(14) . ? C30 H036 0.9700 . ? C30 H037 0.9700 . ? C37 C38 1.42(2) . ? C37 H029 0.9700 . ? C37 H030 0.9700 . ? C36 C35 1.48(2) . ? C36 H02Y 0.9700 . ? C36 H02Z 0.9700 . ? C29 H02V 0.9700 . ? C29 H02W 0.9700 . ? C60 H034 0.9700 . ? C60 H035 0.9700 . ? C35 H35A 0.9700 . ? C35 H35B 0.9700 . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C56 H038 0.9700 . ? C56 H039 0.9700 . ? C39 H39 0.9700 . ? C39 H02B 0.9700 . ? C38 H38A 0.9700 . ? C38 H38B 0.9700 . ? C57 H03G 0.9700 . ? C57 H03H 0.9700 . ? 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 C3 Mo1 C5 179.0(2) . . ? C3 Mo1 C1 91.1(2) . . ? C5 Mo1 C1 88.0(2) . . ? C3 Mo1 C4 90.1(2) . . ? C5 Mo1 C4 90.8(2) . . ? C1 Mo1 C4 178.5(2) . . ? C3 Mo1 C6 88.4(2) . . ? C5 Mo1 C6 91.8(2) . . ? C1 Mo1 C6 89.8(2) . . ? C4 Mo1 C6 91.2(2) . . ? C3 Mo1 C2 88.6(2) . . ? C5 Mo1 C2 91.2(2) . . ? C1 Mo1 C2 88.6(2) . . ? C4 Mo1 C2 90.4(3) . . ? C6 Mo1 C2 176.6(2) . . ? C8 O1 C9 112.2(7) . . ? C8 O1 K1 114.5(5) . . ? C9 O1 K1 112.0(4) . . ? O5 K1 O2 135.00(15) . . ? O5 K1 O4 123.12(14) . . ? O2 K1 O4 96.65(15) . . ? O5 K1 O3 101.16(15) . . ? O2 K1 O3 118.09(16) . . ? O4 K1 O3 59.60(14) . . ? O5 K1 O1 95.54(15) . . ? O2 K1 O1 60.17(16) . . ? O4 K1 O1 136.75(15) . . ? O3 K1 O1 97.45(17) . . ? O5 K1 O6 60.10(15) . . ? O2 K1 O6 95.09(16) . . ? O4 K1 O6 100.96(15) . . ? O3 K1 O6 141.95(16) . . ? O1 K1 O6 116.03(16) . . ? O5 K1 N8 119.72(16) . . ? O2 K1 N8 59.95(15) . . ? O4 K1 N8 60.41(15) . . ? O3 K1 N8 119.02(15) . . ? O1 K1 N8 119.17(17) . . ? O6 K1 N8 60.59(15) . . ? O5 K1 N7 61.32(17) . . ? O2 K1 N7 119.86(17) . . ? O4 K1 N7 118.65(15) . . ? O3 K1 N7 59.92(15) . . ? O1 K1 N7 60.88(18) . . ? O6 K1 N7 120.53(16) . . ? N8 K1 N7 178.82(16) . . ? N1 C1 Mo1 178.8(6) . . ? N2 C2 Mo1 177.4(6) . . ? C11 O2 C10 111.4(6) . . ? C11 O2 K1 119.1(4) . . ? C10 O2 K1 114.1(5) . . ? O10 K2 O9 62.3(4) . . ? O10 K2 O7 116.0(2) . . ? O9 K2 O7 106.3(4) . . ? O10 K2 O12 92.7(2) . . ? O9 K2 O12 104.2(3) . . ? O7 K2 O12 145.2(2) . . ? O10 K2 O8 104.2(4) . . ? O9 K2 O8 154.2(3) . . ? O7 K2 O8 57.9(3) . . ? O12 K2 O8 98.0(2) . . ? O10 K2 O11 144.4(2) . . ? O9 K2 O11 99.0(2) . . ? O7 K2 O11 97.7(2) . . ? O12 K2 O11 61.16(17) . . ? O8 K2 O11 103.1(3) . . ? O10 K2 N9 124.0(4) . . ? O9 K2 N9 65.4(4) . . ? O7 K2 N9 62.1(3) . . ? O12 K2 N9 118.6(2) . . ? O8 K2 N9 114.6(4) . . ? O11 K2 N9 61.5(2) . . ? O10 K2 N10 60.3(4) . . ? O9 K2 N10 118.4(5) . . ? O7 K2 N10 117.1(3) . . ? O12 K2 N10 59.4(2) . . ? O8 K2 N10 63.0(4) . . ? O11 K2 N10 115.1(3) . . ? N9 K2 N10 175.7(4) . . ? O10 K2 C38 81.1(4) . . ? O9 K2 C38 22.8(4) . . ? O7 K2 C38 86.7(4) . . ? O12 K2 C38 118.4(4) . . ? O8 K2 C38 143.2(4) . . ? O11 K2 C38 90.4(3) . . ? N9 K2 C38 43.8(4) . . ? N10 K2 C38 140.3(5) . . ? O10 K2 C40 19.4(3) . . ? O9 K2 C40 44.5(4) . . ? O7 K2 C40 123.3(3) . . ? O12 K2 C40 90.4(3) . . ? O8 K2 C40 123.6(4) . . ? O11 K2 C40 128.8(2) . . ? N9 K2 C40 109.2(4) . . ? N10 K2 C40 74.8(4) . . ? C38 K2 C40 65.5(4) . . ? O10 K2 C27 123.2(2) . . ? O9 K2 C27 93.0(3) . . ? O7 K2 C27 119.9(2) . . ? O12 K2 C27 41.8(2) . . ? O8 K2 C27 112.4(3) . . ? O11 K2 C27 22.30(17) . . ? N9 K2 C27 77.2(2) . . ? N10 K2 C27 100.3(3) . . ? C38 K2 C27 93.0(3) . . ? C40 K2 C27 110.4(3) . . ? O10 K2 C33 122.6(4) . . ? O9 K2 C33 123.5(4) . . ? O7 K2 C33 17.2(3) . . ? O12 K2 C33 129.3(3) . . ? O8 K2 C33 42.8(3) . . ? O11 K2 C33 93.0(3) . . ? N9 K2 C33 73.2(4) . . ? N10 K2 C33 105.1(4) . . ? C38 K2 C33 103.3(4) . . ? C40 K2 C33 134.9(3) . . ? C27 K2 C33 113.8(3) . . ? N3 C3 Mo1 179.9(8) . . ? C15 O3 C14 109.9(6) . . ? C15 O3 K1 116.4(4) . . ? C14 O3 K1 116.0(4) . . ? O15 K3 O17 97.4(2) . . ? O15 K3 O16 60.81(16) . . ? O17 K3 O16 138.6(2) . . ? O15 K3 O18 118.2(2) . . ? O17 K3 O18 60.8(3) . . ? O16 K3 O18 96.9(2) . . ? O15 K3 O13 98.29(17) . . ? O17 K3 O13 98.3(2) . . ? O16 K3 O13 118.35(18) . . ? O18 K3 O13 138.8(2) . . ? O15 K3 O14 138.81(18) . . ? O17 K3 O14 118.3(2) . . ? O16 K3 O14 97.85(18) . . ? O18 K3 O14 97.9(2) . . ? O13 K3 O14 59.08(17) . . ? O15 K3 N11 61.66(17) . . ? O17 K3 N11 60.4(3) . . ? O16 K3 N11 121.15(18) . . ? O18 K3 N11 120.3(3) . . ? O13 K3 N11 59.8(2) . . ? O14 K3 N11 117.6(2) . . ? O15 K3 N12 120.76(18) . . ? O17 K3 N12 120.4(3) . . ? O16 K3 N12 60.75(18) . . ? O18 K3 N12 61.2(3) . . ? O13 K3 N12 116.9(2) . . ? O14 K3 N12 59.01(19) . . ? N11 K3 N12 176.6(2) . . ? N4 C4 Mo1 178.7(8) . . ? C17 O4 C16 112.2(6) . . ? C17 O4 K1 118.1(4) . . ? C16 O4 K1 113.7(4) . . ? C21 O5 C20 112.3(6) . . ? C21 O5 K1 114.5(4) . . ? C20 O5 K1 116.7(4) . . ? N5 C5 Mo1 177.9(6) . . ? C22 O6 C23 112.2(6) . . ? C22 O6 K1 115.2(5) . . ? C23 O6 K1 116.2(4) . . ? N6 C6 Mo1 178.4(6) . . ? N11 C49 C50 114.7(7) . . ? N11 C49 H49A 108.6 . . ? C50 C49 H49A 108.6 . . ? N11 C49 H49B 108.6 . . ? C50 C49 H49B 108.6 . . ? H49A C49 H49B 107.6 . . ? N12 C48 C47 115.3(9) . . ? N12 C48 H01M 108.4 . . ? C47 C48 H01M 108.4 . . ? N12 C48 H01N 108.4 . . ? C47 C48 H01N 108.4 . . ? H01M C48 H01N 107.5 . . ? O14 C47 C48 111.6(10) . . ? O14 C47 H47A 109.3 . . ? C48 C47 H47A 109.3 . . ? O14 C47 H47B 109.3 . . ? C48 C47 H47B 109.3 . . ? H47A C47 H47B 108.0 . . ? O14 C46 C45 113.7(10) . . ? O14 C46 H46A 108.8 . . ? C45 C46 H46A 108.8 . . ? O14 C46 H46B 108.8 . . ? C45 C46 H46B 108.8 . . ? H46A C46 H46B 107.7 . . ? O13 C45 C46 112.2(8) . . ? O13 C45 H014 109.2 . . ? C46 C45 H014 109.2 . . ? O13 C45 H015 109.2 . . ? C46 C45 H015 109.2 . . ? H014 C45 H015 107.9 . . ? C51 O15 C50 112.2(6) . . ? C51 O15 K3 115.6(4) . . ? C50 O15 K3 118.7(4) . . ? C47 O14 C46 113.0(9) . . ? C47 O14 K3 118.0(5) . . ? C46 O14 K3 113.5(5) . . ? O13 C44 C43 110.6(7) . . ? O13 C44 H01Q 109.5 . . ? C43 C44 H01Q 109.5 . . ? O13 C44 H01R 109.5 . . ? C43 C44 H01R 109.5 . . ? H01Q C44 H01R 108.1 . . ? N11 C43 C44 114.2(9) . . ? N11 C43 H43A 108.7 . . ? C44 C43 H43A 108.7 . . ? N11 C43 H43B 108.7 . . ? C44 C43 H43B 108.7 . . ? H43A C43 H43B 107.6 . . ? N10 C42 C41 103.1(11) . . ? N10 C42 H02S 111.1 . . ? C41 C42 H02S 111.1 . . ? N10 C42 H02T 111.1 . . ? C41 C42 H02T 111.1 . . ? H02S C42 H02T 109.1 . . ? O10 C41 C42 108.3(10) . . ? O10 C41 H02I 110.0 . . ? C42 C41 H02I 110.0 . . ? O10 C41 H02J 110.0 . . ? C42 C41 H02J 110.0 . . ? H02I C41 H02J 108.4 . . ? O10 C40 C39 109.6(14) . . ? O10 C40 K2 44.1(7) . . ? C39 C40 K2 78.3(7) . . ? O10 C40 H03A 109.8 . . ? C39 C40 H03A 109.8 . . ? K2 C40 H03A 152.1 . . ? O10 C40 H03B 109.8 . . ? C39 C40 H03B 109.8 . . ? K2 C40 H03B 93.0 . . ? H03A C40 H03B 108.2 . . ? C35 O8 C34 106.4(11) . . ? C35 O8 K2 119.6(11) . . ? C34 O8 K2 114.9(6) . . ? C12 N8 C18 109.1(6) . . ? C12 N8 C24 109.3(6) . . ? C18 N8 C24 109.2(6) . . ? C12 N8 K1 109.6(4) . . ? C18 N8 K1 109.4(4) . . ? C24 N8 K1 110.2(4) . . ? O1 C8 C7 110.1(7) . . ? O1 C8 H01I 109.7 . . ? C7 C8 H01I 109.7 . . ? O1 C8 H01J 109.7 . . ? C7 C8 H01J 109.7 . . ? H01I C8 H01J 108.2 . . ? N7 C7 C8 113.5(6) . . ? N7 C7 H7A 108.9 . . ? C8 C7 H7A 108.9 . . ? N7 C7 H7B 108.9 . . ? C8 C7 H7B 108.9 . . ? H7A C7 H7B 107.7 . . ? C33 O7 C32 103.0(13) . . ? C33 O7 K2 119.5(9) . . ? C32 O7 K2 114.5(6) . . ? C19 N7 C13 109.3(7) . . ? C19 N7 C7 111.5(6) . . ? C13 N7 C7 110.0(7) . . ? C19 N7 K1 107.5(5) . . ? C13 N7 K1 109.9(4) . . ? C7 N7 K1 108.6(4) . . ? C39 O9 C38 113.2(12) . . ? C39 O9 K2 116.2(9) . . ? C38 O9 K2 108.3(10) . . ? C31 N9 C37 97.8(12) . . ? C31 N9 C25 111.2(13) . . ? C37 N9 C25 118.9(13) . . ? C31 N9 K2 112.1(8) . . ? C37 N9 K2 109.9(10) . . ? C25 N9 K2 106.9(6) . . ? C10 C9 O1 111.3(7) . . ? C10 C9 H02E 109.4 . . ? O1 C9 H02E 109.4 . . ? C10 C9 H02F 109.4 . . ? O1 C9 H02F 109.4 . . ? H02E C9 H02F 108.0 . . ? O16 C52 C51 110.5(6) . . ? O16 C52 H52A 109.5 . . ? C51 C52 H52A 109.5 . . ? O16 C52 H52B 109.5 . . ? C51 C52 H52B 109.5 . . ? H52A C52 H52B 108.1 . . ? O2 C11 C12 110.0(7) . . ? O2 C11 H03I 109.7 . . ? C12 C11 H03I 109.7 . . ? O2 C11 H03J 109.7 . . ? C12 C11 H03J 109.7 . . ? H03I C11 H03J 108.2 . . ? C27 O11 C26 111.4(7) . . ? C27 O11 K2 108.7(4) . . ? C26 O11 K2 116.8(5) . . ? C55 N11 C49 110.7(9) . . ? C55 N11 C43 108.7(9) . . ? C49 N11 C43 110.5(8) . . ? C55 N11 K3 109.8(6) . . ? C49 N11 K3 107.3(5) . . ? C43 N11 K3 109.9(5) . . ? O16 C53 C54 109.8(7) . . ? O16 C53 H53A 109.7 . . ? C54 C53 H53A 109.7 . . ? O16 C53 H53B 109.7 . . ? C54 C53 H53B 109.7 . . ? H53A C53 H53B 108.2 . . ? C9 C10 O2 109.0(8) . . ? C9 C10 H03M 109.9 . . ? O2 C10 H03M 109.9 . . ? C9 C10 H03N 109.9 . . ? O2 C10 H03N 109.9 . . ? H03M C10 H03N 108.3 . . ? C40 O10 C41 106.0(12) . . ? C40 O10 K2 116.5(10) . . ? C41 O10 K2 122.6(9) . . ? C42 N10 C30 114.8(12) . . ? C42 N10 C36 99.4(12) . . ? C30 N10 C36 118.3(14) . . ? C42 N10 K2 110.8(7) . . ? C30 N10 K2 109.1(7) . . ? C36 N10 K2 103.8(9) . . ? O3 C14 C13 108.4(7) . . ? O3 C14 H01W 110.0 . . ? C13 C14 H01W 110.0 . . ? O3 C14 H01X 110.0 . . ? C13 C14 H01X 110.0 . . ? H01W C14 H01X 108.4 . . ? O15 C50 C49 109.1(7) . . ? O15 C50 H50 109.9 . . ? C49 C50 H50 109.9 . . ? O15 C50 H01D 109.9 . . ? C49 C50 H01D 109.9 . . ? H50 C50 H01D 108.3 . . ? N12 C54 C53 113.5(8) . . ? N12 C54 H01E 108.9 . . ? C53 C54 H01E 108.9 . . ? N12 C54 H01F 108.9 . . ? C53 C54 H01F 108.9 . . ? H01E C54 H01F 107.7 . . ? O15 C51 C52 111.8(7) . . ? O15 C51 H01G 109.3 . . ? C52 C51 H01G 109.3 . . ? O15 C51 H01H 109.3 . . ? C52 C51 H01H 109.3 . . ? H01G C51 H01H 107.9 . . ? N11 C55 C56 114.8(10) . . ? N11 C55 H01O 108.6 . . ? C56 C55 H01O 108.6 . . ? N11 C55 H01P 108.6 . . ? C56 C55 H01P 108.6 . . ? H01O C55 H01P 107.5 . . ? N7 C13 C14 114.1(7) . . ? N7 C13 H025 108.7 . . ? C14 C13 H025 108.7 . . ? N7 C13 H026 108.7 . . ? C14 C13 H026 108.7 . . ? H025 C13 H026 107.6 . . ? C44 O13 C45 110.9(7) . . ? C44 O13 K3 120.1(6) . . ? C45 O13 K3 115.7(5) . . ? C25 C26 O11 113.0(8) . . ? C25 C26 H26A 109.0 . . ? O11 C26 H26A 109.0 . . ? C25 C26 H26B 109.0 . . ? O11 C26 H26B 109.0 . . ? H26A C26 H26B 107.8 . . ? O11 C27 C28 111.0(8) . . ? O11 C27 K2 49.0(3) . . ? C28 C27 K2 81.8(5) . . ? O11 C27 H02K 109.4 . . ? C28 C27 H02K 109.4 . . ? K2 C27 H02K 158.4 . . ? O11 C27 H02L 109.4 . . ? C28 C27 H02L 109.4 . . ? K2 C27 H02L 84.2 . . ? H02K C27 H02L 108.0 . . ? C26 C25 N9 115.6(12) . . ? C26 C25 H25A 108.4 . . ? N9 C25 H25A 108.4 . . ? C26 C25 H25B 108.4 . . ? N9 C25 H25B 108.4 . . ? H25A C25 H25B 107.4 . . ? N9 C31 C32 112.9(14) . . ? N9 C31 H31A 109.0 . . ? C32 C31 H31A 109.0 . . ? N9 C31 H31B 109.0 . . ? C32 C31 H31B 109.0 . . ? H31A C31 H31B 107.8 . . ? N8 C12 C11 114.0(7) . . ? N8 C12 H023 108.8 . . ? C11 C12 H023 108.8 . . ? N8 C12 H024 108.8 . . ? C11 C12 H024 108.8 . . ? H023 C12 H024 107.7 . . ? C28 O12 C29 112.5(8) . . ? C28 O12 K2 114.7(5) . . ? C29 O12 K2 120.1(6) . . ? C48 N12 C54 108.9(9) . . ? C48 N12 C60 110.7(9) . . ? C54 N12 C60 111.4(9) . . ? C48 N12 K3 110.4(5) . . ? C54 N12 K3 108.0(5) . . ? C60 N12 K3 107.3(7) . . ? C23 C24 N8 113.8(7) . . ? C23 C24 H01Y 108.8 . . ? N8 C24 H01Y 108.8 . . ? C23 C24 H01Z 108.8 . . ? N8 C24 H01Z 108.8 . . ? H01Y C24 H01Z 107.7 . . ? O6 C23 C24 110.6(6) . . ? O6 C23 H03K 109.5 . . ? C24 C23 H03K 109.5 . . ? O6 C23 H03L 109.5 . . ? C24 C23 H03L 109.5 . . ? H03K C23 H03L 108.1 . . ? O3 C15 C16 109.5(7) . . ? O3 C15 H01S 109.8 . . ? C16 C15 H01S 109.8 . . ? O3 C15 H01T 109.8 . . ? C16 C15 H01T 109.8 . . ? H01S C15 H01T 108.2 . . ? O4 C17 C18 110.7(6) . . ? O4 C17 H17A 109.5 . . ? C18 C17 H17A 109.5 . . ? O4 C17 H17B 109.5 . . ? C18 C17 H17B 109.5 . . ? H17A C17 H17B 108.1 . . ? C57 O17 C56 112.4(11) . . ? C57 O17 K3 115.6(8) . . ? C56 O17 K3 120.3(6) . . ? O4 C16 C15 110.8(7) . . ? O4 C16 H032 109.5 . . ? C15 C16 H032 109.5 . . ? O4 C16 H033 109.5 . . ? C15 C16 H033 109.5 . . ? H032 C16 H033 108.1 . . ? C52 O16 C53 111.0(6) . . ? C52 O16 K3 115.4(4) . . ? C53 O16 K3 118.4(5) . . ? O7 C33 C34 107.8(15) . . ? O7 C33 K2 43.3(7) . . ? C34 C33 K2 80.9(7) . . ? O7 C33 H33A 110.2 . . ? C34 C33 H33A 110.2 . . ? K2 C33 H33A 153.1 . . ? O7 C33 H33B 110.2 . . ? C34 C33 H33B 110.2 . . ? K2 C33 H33B 89.2 . . ? H33A C33 H33B 108.5 . . ? C31 C32 O7 110.3(10) . . ? C31 C32 H32A 109.6 . . ? O7 C32 H32A 109.6 . . ? C31 C32 H32B 109.6 . . ? O7 C32 H32B 109.6 . . ? H32A C32 H32B 108.1 . . ? C64 C63 H018 109.5 . . ? C64 C63 H019 109.5 . . ? H018 C63 H019 109.5 . . ? C64 C63 H020 109.5 . . ? H018 C63 H020 109.5 . . ? H019 C63 H020 109.5 . . ? C59 O18 C58 113.2(11) . . ? C59 O18 K3 114.7(7) . . ? C58 O18 K3 111.9(8) . . ? O5 C20 C19 109.9(6) . . ? O5 C20 H01U 109.7 . . ? C19 C20 H01U 109.7 . . ? O5 C20 H01V 109.7 . . ? C19 C20 H01V 109.7 . . ? H01U C20 H01V 108.2 . . ? N7 C19 C20 114.4(6) . . ? N7 C19 H01K 108.7 . . ? C20 C19 H01K 108.7 . . ? N7 C19 H01L 108.7 . . ? C20 C19 H01L 108.7 . . ? H01K C19 H01L 107.6 . . ? N8 C18 C17 113.5(6) . . ? N8 C18 H016 108.9 . . ? C17 C18 H016 108.9 . . ? N8 C18 H017 108.9 . . ? C17 C18 H017 108.9 . . ? H016 C18 H017 107.7 . . ? O6 C22 C21 109.8(7) . . ? O6 C22 H021 109.7 . . ? C21 C22 H021 109.7 . . ? O6 C22 H022 109.7 . . ? C21 C22 H022 109.7 . . ? H021 C22 H022 108.2 . . ? O5 C21 C22 110.8(7) . . ? O5 C21 H010 109.5 . . ? C22 C21 H010 109.5 . . ? O5 C21 H011 109.5 . . ? C22 C21 H011 109.5 . . ? H010 C21 H011 108.1 . . ? N14 C64 C63 173.4(17) . . ? O18 C59 C60 112.2(11) . . ? O18 C59 H02C 109.2 . . ? C60 C59 H02C 109.2 . . ? O18 C59 H02D 109.2 . . ? C60 C59 H02D 109.2 . . ? H02C C59 H02D 107.9 . . ? O18 C58 C57 109.9(13) . . ? O18 C58 H02G 109.7 . . ? C57 C58 H02G 109.7 . . ? O18 C58 H02H 109.7 . . ? C57 C58 H02H 109.7 . . ? H02G C58 H02H 108.2 . . ? N13 C62 C61 178(3) . . ? C62 C61 H02O 109.5 . . ? C62 C61 H02P 109.5 . . ? H02O C61 H02P 109.5 . . ? C62 C61 H02Q 109.5 . . ? H02O C61 H02Q 109.5 . . ? H02P C61 H02Q 109.5 . . ? O12 C28 C27 111.1(8) . . ? O12 C28 H012 109.4 . . ? C27 C28 H012 109.4 . . ? O12 C28 H013 109.4 . . ? C27 C28 H013 109.4 . . ? H012 C28 H013 108.0 . . ? C29 C30 N10 111.7(10) . . ? C29 C30 H036 109.3 . . ? N10 C30 H036 109.3 . . ? C29 C30 H037 109.3 . . ? N10 C30 H037 109.3 . . ? H036 C30 H037 107.9 . . ? C38 C37 N9 112.1(14) . . ? C38 C37 H029 109.2 . . ? N9 C37 H029 109.2 . . ? C38 C37 H030 109.2 . . ? N9 C37 H030 109.2 . . ? H029 C37 H030 107.9 . . ? C35 C36 N10 114.4(14) . . ? C35 C36 H02Y 108.6 . . ? N10 C36 H02Y 108.6 . . ? C35 C36 H02Z 108.6 . . ? N10 C36 H02Z 108.6 . . ? H02Y C36 H02Z 107.6 . . ? O12 C29 C30 111.7(10) . . ? O12 C29 H02V 109.3 . . ? C30 C29 H02V 109.3 . . ? O12 C29 H02W 109.3 . . ? C30 C29 H02W 109.3 . . ? H02V C29 H02W 107.9 . . ? C59 C60 N12 114.0(10) . . ? C59 C60 H034 108.8 . . ? N12 C60 H034 108.8 . . ? C59 C60 H035 108.8 . . ? N12 C60 H035 108.8 . . ? H034 C60 H035 107.7 . . ? O8 C35 C36 110.6(16) . . ? O8 C35 H35A 109.5 . . ? C36 C35 H35A 109.5 . . ? O8 C35 H35B 109.5 . . ? C36 C35 H35B 109.5 . . ? H35A C35 H35B 108.1 . . ? O8 C34 C33 109.7(10) . . ? O8 C34 H34A 109.7 . . ? C33 C34 H34A 109.7 . . ? O8 C34 H34B 109.7 . . ? C33 C34 H34B 109.7 . . ? H34A C34 H34B 108.2 . . ? O17 C56 C55 109.3(10) . . ? O17 C56 H038 109.8 . . ? C55 C56 H038 109.8 . . ? O17 C56 H039 109.8 . . ? C55 C56 H039 109.8 . . ? H038 C56 H039 108.3 . . ? O9 C39 C40 109.0(11) . . ? O9 C39 K2 43.7(6) . . ? C40 C39 K2 74.5(6) . . ? O9 C39 H39 109.9 . . ? C40 C39 H39 109.9 . . ? K2 C39 H39 149.0 . . ? O9 C39 H02B 109.9 . . ? C40 C39 H02B 109.9 . . ? K2 C39 H02B 98.1 . . ? H39 C39 H02B 108.3 . . ? O9 C38 C37 123.7(15) . . ? O9 C38 K2 48.9(7) . . ? C37 C38 K2 86.6(10) . . ? O9 C38 H38A 106.4 . . ? C37 C38 H38A 106.4 . . ? K2 C38 H38A 90.6 . . ? O9 C38 H38B 106.4 . . ? C37 C38 H38B 106.4 . . ? K2 C38 H38B 154.0 . . ? H38A C38 H38B 106.5 . . ? O17 C57 C58 110.6(15) . . ? O17 C57 H03G 109.5 . . ? C58 C57 H03G 109.5 . . ? O17 C57 H03H 109.5 . . ? C58 C57 H03H 109.5 . . ? H03G C57 H03H 108.1 . . ? _refine_diff_density_max 1.000 _refine_diff_density_min -1.130 _refine_diff_density_rms 0.069 _shelx_res_file ; CELL 0.71073 18.4282 20.1869 43.9709 90.000 90.000 90.000 ZERR 8.00 0.0014 0.0018 0.0037 0.000 0.000 0.000 LATT 1 SYMM x+1/2, -y+1/2, -z SYMM -x, y+1/2, -z+1/2 SYMM -x+1/2, -y, z+1/2 SFAC C H N O K MO UNIT 512 912 112 144 24 8 DFIX 1.9 0.01 H037 H02I DFIX 1.9 0.01 H02S H35A OMIT 1 2 8 OMIT 1 1 6 OMIT 2 4 4 DFIX 1.45 0.01 C42 N10 DFIX 1.45 0.02 N9 C31 LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP 20.000 ACTA SIZE 0.100 0.260 0.360 L.S. 30 FMAP 2 PLAN -36 0 0.00 BOND $H ISOR 0.04 N10 C33 C34 C35 C36 C38 C40 C42 C41 O10 ISOR 0.02 C37 WGHT 0.043600 57.338898 FVAR 0.11266 MO1 6 0.505301 0.646623 0.358868 11.00000 0.04651 0.03523 = 0.04065 -0.00322 0.00052 -0.00079 O1 4 0.325475 0.369223 0.197932 11.00000 0.07551 0.10299 = 0.07351 -0.00458 0.01853 0.01255 N1 3 0.325854 0.641021 0.356823 11.00000 0.05398 0.08124 = 0.08719 0.00273 0.00581 -0.00354 K1 5 0.251026 0.400069 0.252290 11.00000 0.04751 0.04798 = 0.04850 -0.00734 -0.00035 0.00015 C1 1 0.387229 0.642800 0.357172 11.00000 0.04825 0.04359 = 0.05037 0.00044 0.00345 -0.00010 C2 1 0.506748 0.538120 0.358244 11.00000 0.06326 0.03252 = 0.05313 -0.00326 -0.00909 0.01050 O2 4 0.301754 0.270824 0.242434 11.00000 0.09950 0.07007 = 0.06961 -0.01618 0.02025 0.01359 N2 3 0.505593 0.482113 0.357071 11.00000 0.09995 0.05000 = 0.08501 -0.00399 -0.02172 0.00265 K2 5 0.479891 0.141426 0.365063 11.00000 0.05409 0.04745 = 0.07065 0.00714 0.00412 -0.00108 C3 1 0.511510 0.645333 0.309929 11.00000 0.05336 0.05502 = 0.04438 -0.00180 0.00356 -0.00100 O3 4 0.349836 0.495034 0.274526 11.00000 0.10711 0.06070 = 0.06704 -0.00310 -0.02742 -0.02265 N3 3 0.514616 0.644710 0.284494 11.00000 0.10343 0.11176 = 0.04575 0.00401 0.00703 0.01033 K3 5 0.256856 1.103709 0.534997 11.00000 0.06557 0.06177 = 0.05343 -0.00253 -0.00832 -0.00433 C4 1 0.623331 0.648687 0.361595 11.00000 0.05256 0.07061 = 0.06846 -0.01254 -0.00128 0.00251 O4 4 0.284205 0.405687 0.314712 11.00000 0.08319 0.07529 = 0.05155 -0.00238 -0.01658 -0.01123 N4 3 0.684433 0.648716 0.363314 11.00000 0.05583 0.14156 = 0.13019 -0.02885 -0.00189 0.00705 N5 3 0.490607 0.647647 0.433650 11.00000 0.10610 0.08088 = 0.05038 -0.00547 0.00265 -0.01105 O5 4 0.146873 0.481467 0.224772 11.00000 0.07000 0.08003 = 0.06229 -0.00248 -0.01672 0.01617 C5 1 0.497155 0.647372 0.408036 11.00000 0.06484 0.05022 = 0.04620 -0.00416 0.00048 -0.00199 O6 4 0.102770 0.364210 0.254270 11.00000 0.04879 0.10450 = 0.07951 0.00945 0.00039 -0.00339 N6 3 0.496725 0.811898 0.355419 11.00000 0.08445 0.04452 = 0.08456 -0.00303 0.01654 -0.00454 C6 1 0.500814 0.754388 0.356800 11.00000 0.04669 0.04876 = 0.04872 -0.00379 0.01088 -0.00806 C49 1 0.118115 1.025053 0.582320 11.00000 0.09837 0.17530 = 0.09946 -0.02442 0.03372 -0.06112 AFIX 23 H49A 2 0.087883 0.989385 0.589934 11.00000 -1.20000 H49B 2 0.088155 1.064465 0.581060 11.00000 -1.20000 AFIX 0 C48 1 0.416769 1.165915 0.490498 11.00000 0.17124 0.12197 = 0.12764 -0.03210 0.06654 -0.05502 AFIX 23 H01M 2 0.462435 1.189414 0.488506 11.00000 -1.20000 H01N 2 0.389619 1.172877 0.471871 11.00000 -1.20000 AFIX 0 C47 1 0.432091 1.095865 0.493394 11.00000 0.10347 0.15019 = 0.16305 -0.05238 0.05602 -0.03032 AFIX 23 H47A 2 0.460343 1.081349 0.476015 11.00000 -1.20000 H47B 2 0.460854 1.088413 0.511550 11.00000 -1.20000 AFIX 0 C46 1 0.381843 0.990943 0.496953 11.00000 0.14120 0.11327 = 0.14210 -0.03321 0.05526 0.01151 AFIX 23 H46A 2 0.410005 0.981979 0.515130 11.00000 -1.20000 H46B 2 0.410704 0.977497 0.479568 11.00000 -1.20000 AFIX 0 C45 1 0.318326 0.952597 0.497752 11.00000 0.15686 0.08881 = 0.12452 -0.04051 0.06001 -0.01797 AFIX 23 H014 2 0.290873 0.960058 0.479245 11.00000 -1.20000 H015 2 0.331362 0.906070 0.498475 11.00000 -1.20000 AFIX 0 O15 4 0.218892 1.093578 0.595104 11.00000 0.08513 0.11027 = 0.06512 0.00211 -0.00072 -0.03051 O14 4 0.368979 1.058819 0.495106 11.00000 0.08828 0.08097 = 0.11675 -0.01470 0.02899 -0.00233 N14 3 0.407272 0.866351 0.446836 11.00000 0.23675 0.15465 = 0.15442 -0.03991 0.03065 0.00777 C44 1 0.216676 0.925124 0.524331 11.00000 0.16319 0.10581 = 0.12642 -0.04676 0.04431 -0.05481 AFIX 23 H01Q 2 0.233872 0.879780 0.525490 11.00000 -1.20000 H01R 2 0.187312 0.929448 0.506130 11.00000 -1.20000 AFIX 0 C43 1 0.171840 0.940276 0.551463 11.00000 0.13030 0.09913 = 0.14614 -0.02178 0.04222 -0.04965 AFIX 23 H43A 2 0.131783 0.909156 0.552292 11.00000 -1.20000 H43B 2 0.201118 0.933614 0.569538 11.00000 -1.20000 AFIX 0 C42 1 0.622276 0.253075 0.340251 11.00000 0.11389 0.17917 = 0.21067 -0.02975 0.07285 -0.08060 AFIX 23 H02S 2 0.652924 0.214690 0.343586 11.00000 -1.20000 H02T 2 0.652421 0.292409 0.339285 11.00000 -1.20000 AFIX 0 C41 1 0.571958 0.244364 0.308115 11.00000 0.21036 0.06598 = 0.19654 0.03458 0.08044 -0.03638 AFIX 23 H02I 2 0.540611 0.282530 0.305464 11.00000 -1.20000 H02J 2 0.603531 0.241093 0.290528 11.00000 -1.20000 AFIX 0 C40 1 0.483419 0.187448 0.288922 11.00000 0.13303 0.30502 = 0.05470 -0.03873 -0.01592 0.06737 AFIX 23 H03A 2 0.508583 0.194989 0.269858 11.00000 -1.20000 H03B 2 0.449475 0.223538 0.292042 11.00000 -1.20000 AFIX 0 O8 4 0.601195 0.143447 0.402546 11.00000 0.09257 0.15177 = 0.28525 -0.08034 -0.05359 -0.00926 N8 3 0.203893 0.290620 0.293007 11.00000 0.06074 0.05620 = 0.06839 0.00518 0.00480 -0.00804 C8 1 0.369718 0.418986 0.187318 11.00000 0.08573 0.13657 = 0.06261 0.00752 0.01141 0.00683 AFIX 23 H01I 2 0.390743 0.405978 0.167996 11.00000 -1.20000 H01J 2 0.408972 0.426485 0.201606 11.00000 -1.20000 AFIX 0 C7 1 0.326950 0.481497 0.183354 11.00000 0.11684 0.11369 = 0.04916 0.01314 0.00641 -0.02119 AFIX 23 H7A 2 0.356968 0.513948 0.173038 11.00000 -1.20000 H7B 2 0.285442 0.472388 0.170448 11.00000 -1.20000 AFIX 0 O7 4 0.543356 0.026244 0.386810 11.00000 0.12968 0.09945 = 0.16781 0.03247 0.01001 0.04533 N7 3 0.301125 0.510009 0.212199 11.00000 0.08163 0.06409 = 0.06923 0.01165 -0.02071 -0.01660 O9 4 0.404875 0.106692 0.314313 11.00000 0.14838 0.33480 = 0.10035 -0.06499 -0.00925 0.03316 N9 3 0.389893 0.027679 0.372008 11.00000 0.12388 0.07311 = 0.26396 -0.06106 0.08863 -0.03940 C9 1 0.363259 0.306026 0.199946 11.00000 0.08819 0.13670 = 0.08384 -0.01799 0.03195 0.04615 AFIX 23 H02E 2 0.380106 0.293201 0.179893 11.00000 -1.20000 H02F 2 0.405348 0.310786 0.213012 11.00000 -1.20000 AFIX 0 C52 1 0.312429 1.170409 0.606467 11.00000 0.09485 0.10463 = 0.06622 -0.02905 -0.00005 -0.01009 AFIX 23 H52A 2 0.279167 1.207595 0.605535 11.00000 -1.20000 H52B 2 0.349537 1.180555 0.621403 11.00000 -1.20000 AFIX 0 C11 1 0.266121 0.217736 0.256612 11.00000 0.12518 0.06097 = 0.10535 -0.00714 -0.00458 0.01103 AFIX 23 H03I 2 0.296200 0.178373 0.255533 11.00000 -1.20000 H03J 2 0.220895 0.208588 0.246136 11.00000 -1.20000 AFIX 0 O11 4 0.365153 0.147400 0.405990 11.00000 0.07489 0.07369 = 0.07387 0.00690 0.00838 0.00079 N11 3 0.142410 1.007979 0.552007 11.00000 0.06757 0.11942 = 0.07484 -0.01893 0.00726 -0.03001 C53 1 0.386435 1.217447 0.570009 11.00000 0.11618 0.08960 = 0.09501 -0.01969 -0.00820 -0.05158 AFIX 23 H53A 2 0.421543 1.227065 0.585841 11.00000 -1.20000 H53B 2 0.355144 1.255754 0.567693 11.00000 -1.20000 AFIX 0 C10 1 0.317875 0.256347 0.211582 11.00000 0.10304 0.10501 = 0.09557 -0.03631 0.03392 0.02866 AFIX 23 H03M 2 0.341837 0.213676 0.210156 11.00000 -1.20000 H03N 2 0.273356 0.254356 0.199848 11.00000 -1.20000 REM REM {'C00T': 'AtomInfo()', 'C00S': 'AtomInfo()', 'C00Z': 'AtomInfo()', REM 'C00I': 'AtomInfo()', 'O013': 'AtomInfo()', 'C019': 'AtomInfo()', REM 'C012': 'AtomInfo()', 'C01J': 'AtomInfo()', 'C01K': 'AtomInfo()', REM 'C01H': 'AtomInfo()', 'C01I': 'AtomInfo()', 'C01N': 'AtomInfo()', REM 'C01O': 'AtomInfo()', 'C01L': 'AtomInfo()', 'C01M': 'AtomInfo()', REM 'C01C': 'AtomInfo()', 'C01A': 'AtomInfo()', 'C01F': 'AtomInfo()', REM 'C01G': 'AtomInfo()', 'C01D': 'AtomInfo()', 'C01E': 'AtomInfo()', REM 'C01Z': 'AtomInfo()', 'C01X': 'AtomInfo()', 'C01Y': 'AtomInfo()', REM 'C01R': 'AtomInfo()', 'C01S': 'AtomInfo()', 'C01P': 'AtomInfo()', REM 'C01Q': 'AtomInfo()', 'C01V': 'AtomInfo()', 'C01W': 'AtomInfo()', REM 'C01T': 'AtomInfo()', 'C01U': 'AtomInfo()', 'C007': 'AtomInfo()', REM 'O005': 'AtomInfo()', 'O006': 'AtomInfo()', 'O009': 'AtomInfo()', REM 'O008': 'AtomInfo()', 'K004': 'AtomInfo()', 'K003': 'AtomInfo()', REM 'K002': 'AtomInfo()', 'O00Q': 'AtomInfo()', 'O00P': 'AtomInfo()', REM 'O00R': 'AtomInfo()', 'O00Y': 'AtomInfo()', 'O00A': 'AtomInfo()', REM 'O00C': 'AtomInfo()', 'O00B': 'AtomInfo()', 'O00G': 'AtomInfo()', REM 'O00F': 'AtomInfo()', 'O00H': 'AtomInfo()', 'O00K': 'AtomInfo()', REM 'O00J': 'AtomInfo()', 'O00L': 'AtomInfo()', 'O00O': 'AtomInfo()', REM 'O00N': 'AtomInfo()', 'N02N': 'AtomInfo()', 'C02O': 'AtomInfo()', REM 'C02M': 'AtomInfo()', 'C02L': 'AtomInfo()', 'C02K': 'AtomInfo()', REM 'C02J': 'AtomInfo()', 'C02I': 'AtomInfo()', 'C02H': 'AtomInfo()', REM 'C02G': 'AtomInfo()', 'C02F': 'AtomInfo()', 'C02E': 'AtomInfo()', REM 'C02D': 'AtomInfo()', 'C02C': 'AtomInfo()', 'C02B': 'AtomInfo()', REM 'C02A': 'AtomInfo()', 'C02S': 'AtomInfo()', 'C02R': 'AtomInfo()', REM 'C02Q': 'AtomInfo()', 'C02P': 'AtomInfo()', 'MO01': 'AtomInfo()', REM 'N01B': 'AtomInfo()', 'N018': 'AtomInfo()', 'N011': 'AtomInfo()', REM 'N010': 'AtomInfo()', 'N015': 'AtomInfo()', 'N014': 'AtomInfo()', REM 'N017': 'AtomInfo()', 'N016': 'AtomInfo()', 'N00D': 'AtomInfo()', REM 'C024': 'AtomInfo()', 'N00X': 'AtomInfo()', 'N00V': 'AtomInfo()', REM 'N00W': 'AtomInfo()', 'N00U': 'AtomInfo()', 'N00M': 'AtomInfo()', REM 'C029': 'AtomInfo()', 'C028': 'AtomInfo()', 'C027': 'AtomInfo()', REM 'C026': 'AtomInfo()', 'C025': 'AtomInfo()', 'N00E': 'AtomInfo()', REM 'C023': 'AtomInfo()', 'C022': 'AtomInfo()', 'C021': 'AtomInfo()', REM 'C020': 'AtomInfo()'} REM AFIX 0 O10 4 0.529508 0.185835 0.310928 11.00000 0.21595 0.18968 = 0.14635 0.06484 0.08362 0.08051 N10 3 0.570159 0.258725 0.362841 11.00000 0.12337 0.05548 = 0.42488 0.00247 0.07410 -0.01051 C14 1 0.349015 0.557382 0.259757 11.00000 0.15417 0.05922 = 0.11432 0.00428 -0.06276 -0.04601 AFIX 23 H01W 2 0.387288 0.585337 0.267797 11.00000 -1.20000 H01X 2 0.302885 0.579263 0.263216 11.00000 -1.20000 AFIX 0 C50 1 0.177781 1.037433 0.604716 11.00000 0.09279 0.12375 = 0.06753 0.00033 0.01930 -0.02379 AFIX 23 H50 2 0.157379 1.045565 0.624706 11.00000 -1.20000 H01D 2 0.209013 0.998854 0.605986 11.00000 -1.20000 AFIX 0 C54 1 0.424879 1.203990 0.540820 11.00000 0.11856 0.11130 = 0.11912 -0.02446 0.02713 -0.05637 AFIX 23 H01E 2 0.457184 1.240710 0.536443 11.00000 -1.20000 H01F 2 0.454417 1.164558 0.543202 11.00000 -1.20000 AFIX 0 C51 1 0.272696 1.110296 0.615826 11.00000 0.09496 0.11603 = 0.04715 -0.00954 -0.01046 -0.00445 AFIX 23 H01G 2 0.306565 1.073736 0.617683 11.00000 -1.20000 H01H 2 0.250871 1.117659 0.635614 11.00000 -1.20000 AFIX 0 C55 1 0.085232 1.011827 0.531340 11.00000 0.09988 0.22745 = 0.13858 0.00464 -0.03218 -0.07764 AFIX 23 H01O 2 0.044539 0.986857 0.539364 11.00000 -1.20000 H01P 2 0.100113 0.990791 0.512513 11.00000 -1.20000 AFIX 0 C13 1 0.360044 0.546648 0.227063 11.00000 0.13150 0.09783 = 0.09711 0.03124 -0.03015 -0.05945 AFIX 23 H025 2 0.365219 0.589347 0.217181 11.00000 -1.20000 H026 2 0.405045 0.522536 0.224164 11.00000 -1.20000 AFIX 0 O13 4 0.275159 0.967608 0.522599 11.00000 0.12789 0.07279 = 0.10809 -0.02690 0.04455 -0.02517 N13 3 0.326625 0.411916 0.438959 11.00000 0.67265 0.11519 = 0.38607 0.00261 0.37630 -0.00439 C26 1 0.318414 0.091191 0.407311 11.00000 0.08616 0.12662 = 0.08977 0.00014 0.02199 -0.03691 AFIX 23 H26A 2 0.295596 0.089579 0.427177 11.00000 -1.20000 H26B 2 0.280369 0.096234 0.392243 11.00000 -1.20000 AFIX 0 C27 1 0.326141 0.205610 0.400715 11.00000 0.07888 0.12729 = 0.09658 0.01198 0.01654 0.01858 AFIX 23 H02K 2 0.286667 0.208824 0.415233 11.00000 -1.20000 H02L 2 0.305337 0.204301 0.380460 11.00000 -1.20000 AFIX 0 C25 1 0.353280 0.033828 0.402339 11.00000 0.17676 0.09137 = 0.35252 -0.00852 0.17725 -0.02977 AFIX 23 H25A 2 0.318666 -0.002103 0.404360 11.00000 -1.20000 H25B 2 0.389578 0.028163 0.418102 11.00000 -1.20000 AFIX 0 C31 1 0.428180 -0.029421 0.370039 11.00000 0.26444 0.04841 = 0.28448 0.04314 -0.01703 -0.01537 AFIX 23 H31A 2 0.447724 -0.033551 0.349643 11.00000 -1.20000 H31B 2 0.395715 -0.066508 0.373448 11.00000 -1.20000 AFIX 0 C12 1 0.251067 0.234209 0.288965 11.00000 0.10382 0.06438 = 0.08323 0.01002 -0.00610 -0.00359 AFIX 23 H023 2 0.229106 0.196014 0.298683 11.00000 -1.20000 H024 2 0.296733 0.242978 0.299170 11.00000 -1.20000 AFIX 0 O12 4 0.423938 0.264334 0.380711 11.00000 0.09700 0.05829 = 0.14052 0.00357 0.03052 0.01706 N12 3 0.376626 1.194716 0.515327 11.00000 0.14674 0.07590 = 0.07082 -0.01417 0.01482 -0.05069 C24 1 0.128658 0.271166 0.285912 11.00000 0.07667 0.09698 = 0.08124 0.01329 -0.00189 -0.03430 AFIX 23 H01Y 2 0.128932 0.243109 0.268003 11.00000 -1.20000 H01Z 2 0.109659 0.245212 0.302683 11.00000 -1.20000 AFIX 0 C23 1 0.079886 0.327609 0.280430 11.00000 0.05244 0.13797 = 0.09320 0.02384 0.01431 -0.01614 AFIX 23 H03K 2 0.030813 0.311588 0.277338 11.00000 -1.20000 H03L 2 0.079796 0.356420 0.298084 11.00000 -1.20000 AFIX 0 C15 1 0.351481 0.504008 0.306292 11.00000 0.11769 0.08942 = 0.07948 -0.02097 -0.03270 -0.02331 AFIX 23 H01S 2 0.309951 0.530084 0.312646 11.00000 -1.20000 H01T 2 0.395192 0.527703 0.312012 11.00000 -1.20000 AFIX 0 C17 1 0.276767 0.347078 0.332019 11.00000 0.10179 0.08769 = 0.04966 0.00407 -0.00807 -0.00520 AFIX 23 H17A 2 0.277329 0.357963 0.353505 11.00000 -1.20000 H17B 2 0.317417 0.317884 0.327925 11.00000 -1.20000 AFIX 0 O17 4 0.119067 1.118408 0.511859 11.00000 0.10382 0.17049 = 0.14838 0.02190 -0.06012 0.02975 C16 1 0.349960 0.439716 0.321268 11.00000 0.10898 0.11343 = 0.06667 0.00291 -0.03937 -0.03097 AFIX 23 H032 2 0.390822 0.413362 0.314414 11.00000 -1.20000 H033 2 0.354438 0.445754 0.343073 11.00000 -1.20000 AFIX 0 O16 4 0.344216 1.161266 0.578422 11.00000 0.09136 0.07987 = 0.07101 -0.01921 -0.00567 -0.02474 C33 1 0.577065 0.027786 0.410005 11.00000 0.26761 0.16695 = 0.13244 -0.04384 -0.06915 0.11359 AFIX 23 H33A 2 0.599730 -0.014821 0.413720 11.00000 -1.20000 H33B 2 0.545112 0.037781 0.426924 11.00000 -1.20000 AFIX 0 C32 1 0.488470 -0.032828 0.392181 11.00000 0.19324 0.05465 = 0.23953 0.05229 -0.00658 0.02189 AFIX 23 H32A 2 0.513734 -0.074708 0.389977 11.00000 -1.20000 H32B 2 0.469245 -0.030462 0.412689 11.00000 -1.20000 AFIX 0 C63 1 0.362384 0.786045 0.407349 11.00000 0.10639 0.12919 = 0.08783 -0.02372 0.01916 -0.01781 AFIX 137 H018 2 0.385238 0.796157 0.388287 11.00000 -1.50000 H019 2 0.310631 0.787597 0.404959 11.00000 -1.50000 H020 2 0.376598 0.742512 0.413810 11.00000 -1.50000 AFIX 0 O18 4 0.220890 1.220798 0.503856 11.00000 0.20758 0.11107 = 0.10171 0.03596 -0.02694 0.03595 C20 1 0.170352 0.520029 0.199715 11.00000 0.09985 0.07655 = 0.07699 0.01374 -0.02237 0.02628 AFIX 23 H01U 2 0.133516 0.552522 0.194637 11.00000 -1.20000 H01V 2 0.177600 0.491691 0.182161 11.00000 -1.20000 AFIX 0 C19 1 0.239568 0.554346 0.207406 11.00000 0.13465 0.05546 = 0.09102 0.01147 -0.02801 -0.01627 AFIX 23 H01K 2 0.251448 0.584812 0.191089 11.00000 -1.20000 H01L 2 0.232220 0.580322 0.225707 11.00000 -1.20000 AFIX 0 C18 1 0.207775 0.312558 0.324428 11.00000 0.09620 0.07981 = 0.05217 0.00918 0.01477 -0.00578 AFIX 23 H016 2 0.202461 0.274417 0.337660 11.00000 -1.20000 H017 2 0.167511 0.342250 0.328436 11.00000 -1.20000 AFIX 0 C22 1 0.053794 0.415136 0.246710 11.00000 0.05184 0.15269 = 0.10264 0.00696 -0.00325 0.02209 AFIX 23 H021 2 0.049895 0.446043 0.263521 11.00000 -1.20000 H022 2 0.006120 0.396478 0.242960 11.00000 -1.20000 AFIX 0 C21 1 0.079422 0.450273 0.219274 11.00000 0.06861 0.12007 = 0.08556 0.01500 -0.02327 0.02470 AFIX 23 H010 2 0.084513 0.419002 0.202662 11.00000 -1.20000 H011 2 0.043882 0.483282 0.213347 11.00000 -1.20000 AFIX 0 C64 1 0.382854 0.830469 0.428246 11.00000 0.23189 0.09057 = 0.10727 -0.00501 0.07044 0.01098 C59 1 0.278153 1.249325 0.487516 11.00000 0.31511 0.08384 = 0.11686 0.03622 -0.06169 -0.02645 AFIX 23 H02C 2 0.263061 1.292279 0.479917 11.00000 -1.20000 H02D 2 0.289466 1.221558 0.470148 11.00000 -1.20000 AFIX 0 C58 1 0.155408 1.213418 0.486098 11.00000 0.27445 0.18433 = 0.17657 0.07016 -0.11219 0.05517 AFIX 23 H02G 2 0.165299 1.186521 0.468294 11.00000 -1.20000 H02H 2 0.138869 1.256550 0.479279 11.00000 -1.20000 AFIX 0 C62 1 0.349924 0.457505 0.429742 11.00000 0.28057 0.08827 = 0.22315 0.00135 0.17806 0.00468 C61 1 0.376259 0.513900 0.418387 11.00000 0.10988 0.14179 = 0.14540 0.04367 0.01547 -0.00791 AFIX 137 H02O 2 0.413983 0.504078 0.404021 11.00000 -1.50000 H02P 2 0.395680 0.540399 0.434586 11.00000 -1.50000 H02Q 2 0.338060 0.537792 0.408385 11.00000 -1.50000 AFIX 0 C28 1 0.372316 0.262971 0.403497 11.00000 0.12052 0.08985 = 0.11477 -0.00662 0.01490 0.03835 AFIX 23 H012 2 0.342965 0.302790 0.402429 11.00000 -1.20000 H013 2 0.396283 0.262258 0.423135 11.00000 -1.20000 AFIX 0 C30 1 0.522947 0.318288 0.360355 11.00000 0.15962 0.03623 = 0.45994 0.02353 0.12679 -0.00474 AFIX 23 H036 2 0.552551 0.357833 0.362116 11.00000 -1.20000 H037 2 0.499972 0.318824 0.340509 11.00000 -1.20000 AFIX 0 C37 1 0.344769 0.018660 0.344586 11.00000 0.21890 0.25894 = 0.33212 -0.04767 -0.10808 -0.13625 AFIX 23 H029 2 0.333479 -0.027987 0.342209 11.00000 -1.20000 H030 2 0.299416 0.042386 0.347176 11.00000 -1.20000 AFIX 0 C36 1 0.621926 0.251612 0.392578 11.00000 0.19208 0.27030 = 0.43797 -0.04852 -0.10388 -0.12481 AFIX 23 H02Y 2 0.661956 0.282533 0.390663 11.00000 -1.20000 H02Z 2 0.594250 0.264148 0.410438 11.00000 -1.20000 AFIX 0 C29 1 0.469617 0.319092 0.382843 11.00000 0.12698 0.05882 = 0.24228 0.01008 0.02124 -0.00190 AFIX 23 H02V 2 0.492601 0.319444 0.402689 11.00000 -1.20000 H02W 2 0.441099 0.359265 0.380937 11.00000 -1.20000 AFIX 0 C60 1 0.343032 1.257382 0.506023 11.00000 0.25650 0.06603 = 0.13401 0.01139 0.04132 -0.02456 AFIX 23 H034 2 0.330542 1.282450 0.524100 11.00000 -1.20000 H035 2 0.378297 1.283034 0.494642 11.00000 -1.20000 AFIX 0 C35 1 0.651728 0.184518 0.397352 11.00000 0.14717 0.13629 = 0.49503 0.05690 0.04302 0.00281 AFIX 23 H35A 2 0.678490 0.170866 0.379420 11.00000 -1.20000 H35B 2 0.685070 0.185119 0.414420 11.00000 -1.20000 AFIX 0 C34 1 0.634800 0.081441 0.406901 11.00000 0.13565 0.13545 = 0.20973 -0.03802 -0.10504 0.05552 AFIX 23 H34A 2 0.664497 0.082646 0.425107 11.00000 -1.20000 H34B 2 0.666038 0.071555 0.389736 11.00000 -1.20000 AFIX 0 C56 1 0.059941 1.081200 0.524289 11.00000 0.06188 0.26320 = 0.14121 0.01239 -0.03738 0.01630 AFIX 23 H038 2 0.020278 1.079707 0.509802 11.00000 -1.20000 H039 2 0.042567 1.102350 0.542710 11.00000 -1.20000 AFIX 0 C39 1 0.439176 0.116713 0.287403 11.00000 0.14701 0.26252 = 0.05640 -0.00778 0.03677 0.05661 AFIX 23 H39 2 0.403981 0.117884 0.271009 11.00000 -1.20000 H02B 2 0.472807 0.080738 0.283503 11.00000 -1.20000 AFIX 0 C38 1 0.379896 0.041733 0.317995 11.00000 0.24410 0.19775 = 0.18560 -0.09956 0.07363 -0.11073 AFIX 23 H38A 2 0.421484 0.013080 0.314860 11.00000 -1.20000 H38B 2 0.346879 0.033327 0.301253 11.00000 -1.20000 AFIX 0 C57 1 0.099402 1.182229 0.504337 11.00000 0.18352 0.20566 = 0.15864 0.00642 -0.08421 0.08851 AFIX 23 H03G 2 0.091740 1.207753 0.522750 11.00000 -1.20000 H03H 2 0.054199 1.181499 0.493039 11.00000 -1.20000 REM ##### REM ##### REM ##### AFIX 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM REM wR2 = 0.1866, GooF = S = 1.049, Restrained GooF = 1.062 for all data REM R1 = 0.0810 for 8517 Fo > 4sig(Fo) and 0.1442 for all 14756 data REM 903 parameters refined using 70 restraints END WGHT 0.0443 56.5419 REM Highest difference peak 1.000, deepest hole -1.130, 1-sigma level 0.069 Q1 1 0.5429 0.2570 0.3318 11.00000 0.05 1.00 Q2 1 0.4788 0.1440 0.3030 11.00000 0.05 0.77 Q3 1 0.6593 0.2054 0.3572 11.00000 0.05 0.70 Q4 1 0.6177 0.1739 0.3731 11.00000 0.05 0.67 Q5 1 0.4183 0.0470 0.2954 11.00000 0.05 0.58 Q6 1 0.4045 -0.0244 0.3319 11.00000 0.05 0.53 Q7 1 0.2964 0.8793 0.4244 11.00000 0.05 0.50 Q8 1 0.4192 0.0480 0.3267 11.00000 0.05 0.49 Q9 1 0.6156 0.2642 0.3488 11.00000 0.05 0.45 Q10 1 0.3157 0.8344 0.4167 11.00000 0.05 0.41 Q11 1 0.6068 0.2585 0.3973 11.00000 0.05 0.39 Q12 1 0.3623 -0.0196 0.3646 11.00000 0.05 0.38 Q13 1 0.6606 0.1222 0.3861 11.00000 0.05 0.36 Q14 1 0.5152 0.0005 0.4129 11.00000 0.05 0.34 Q15 1 0.3001 0.4173 0.4195 11.00000 0.05 0.33 Q16 1 0.4236 0.0040 0.3902 11.00000 0.05 0.33 Q17 1 0.3386 0.0894 0.3163 11.00000 0.05 0.33 Q18 1 0.5953 0.2433 0.3154 11.00000 0.05 0.33 Q19 1 0.2423 1.0391 0.5953 11.00000 0.05 0.31 Q20 1 0.4391 0.6543 0.3593 11.00000 0.05 0.30 Q21 1 0.3979 0.4098 0.4519 11.00000 0.05 0.30 Q22 1 0.4603 0.1781 0.2785 11.00000 0.05 0.30 Q23 1 0.3971 0.0310 0.3617 11.00000 0.05 0.30 Q24 1 0.1435 0.9526 0.5280 11.00000 0.05 0.30 Q25 1 0.5027 0.2292 0.2937 11.00000 0.05 0.29 Q26 1 0.6550 0.1981 0.4011 11.00000 0.05 0.29 Q27 1 0.3340 0.0372 0.3461 11.00000 0.05 0.28 Q28 1 0.2358 0.9927 0.5031 11.00000 0.05 0.28 Q29 1 0.5766 0.6557 0.3586 11.00000 0.05 0.27 Q30 1 0.1443 0.9715 0.5050 11.00000 0.05 0.27 Q31 1 0.3602 1.2501 0.5441 11.00000 0.05 0.26 Q32 1 0.5793 0.0593 0.3926 11.00000 0.05 0.26 Q33 1 0.2990 0.5039 0.2757 11.00000 0.05 0.26 Q34 1 0.3054 0.0640 0.3800 11.00000 0.05 0.26 Q35 1 0.0779 1.1459 0.5341 11.00000 0.05 0.26 Q36 1 0.5043 -0.0339 0.3697 11.00000 0.05 0.25 ; _shelx_res_checksum 5607 _shelx_hkl_file ; -3 0 0 0.66757 1.80448 3 3 0 0 1.84815 1.49421 1 3 0 0 1.54073 1.72839 2 4 0 0 374.814 9.38522 2 -4 0 0 382.296 10.0349 3 4 0 0 394.168 9.10260 1 -5 0 0 1.42808 2.88271 3 5 0 0 -0.7146 2.77717 2 5 0 0 -1.7952 2.17000 1 6 0 0 2514.02 50.5756 1 6 0 0 2463.87 51.0881 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27.3593 7.42423 3 -6 -4 50 22.6289 11.6720 2 6 4 50 36.5199 12.9809 2 0 5 -50 3.62193 9.93635 1 0 5 50 1.52551 10.4243 2 0 -5 -50 0.33013 11.3595 1 0 -5 50 -7.4140 10.3746 2 1 -5 50 0.36715 10.4287 2 -1 -5 -50 11.6522 10.0251 1 -1 5 50 -7.8651 12.3939 2 1 5 -50 12.8096 9.99015 1 -1 5 -50 33.8434 8.68223 1 1 -5 -50 3.36836 9.54172 1 1 5 50 21.9089 12.3382 2 -1 -5 50 -0.2319 9.63443 2 -2 5 50 0.79931 12.0797 2 -2 -5 -50 -4.8270 10.7115 1 2 -5 50 -21.640 10.7690 2 2 5 -50 27.9308 11.0799 1 2 5 50 -9.5454 10.4400 2 2 -5 -50 9.97410 11.5045 1 -2 -5 50 -9.6537 10.7005 2 3 -5 50 -1.6450 9.87651 2 -3 -5 -50 4.30893 9.30897 1 3 5 -50 10.7919 9.07972 1 -3 5 50 -0.2346 11.8130 2 3 -5 -50 3.23836 10.8674 1 -3 5 -50 19.3885 10.9511 1 -3 5 -50 14.1984 6.82423 3 3 5 50 25.1164 10.2740 2 -3 -5 50 -0.8038 12.7759 2 4 -5 50 -17.417 10.5119 2 -4 5 50 4.89635 9.97097 2 4 5 -50 16.4266 9.36035 1 -4 -5 -50 -5.3964 11.2961 1 4 -5 -50 13.8203 11.9636 1 -4 -5 50 -10.074 12.1605 2 -4 5 -50 22.6219 6.72945 3 -4 5 -50 -5.7251 9.70983 1 4 5 50 -3.7208 13.0570 2 -5 5 50 7.60930 9.99933 2 -5 -5 -50 -2.8573 11.9134 1 5 -5 50 -5.0378 11.3274 2 5 5 -50 0.60002 11.6569 1 5 -5 -50 -0.7303 9.67360 1 -5 5 -50 2.48111 8.94174 3 -5 5 -50 4.03703 12.0865 1 -5 -5 50 7.25668 12.0759 2 5 5 50 13.4784 11.8315 2 0 6 -50 26.3074 9.67808 1 0 6 50 10.7730 12.3189 2 0 -6 50 14.1692 11.1187 2 0 -6 -50 22.4111 11.9943 1 1 -6 50 0.57454 9.16353 2 -1 -6 -50 -9.0311 11.5268 1 1 6 -50 8.39943 10.2510 1 -1 6 50 -2.4570 12.1148 2 1 -6 -50 -4.7691 9.75125 1 1 6 50 15.1939 12.6890 2 -1 6 -50 -17.860 9.11890 1 -1 -6 50 7.91305 11.0606 2 2 6 -50 -11.625 9.44377 1 -2 -6 -50 0.31897 11.1244 1 2 -6 50 -0.1190 11.2656 2 -2 6 50 11.9761 11.0242 2 -2 6 -50 14.4825 9.67377 1 2 -6 -50 -6.0403 9.67451 1 2 6 50 14.3887 10.0460 2 -2 -6 50 1.38058 9.54712 2 -2 6 -50 -3.3730 7.27709 3 3 -6 50 28.8102 11.5377 2 3 6 -50 2.87277 10.8991 1 -3 6 50 -1.9957 11.7776 2 -3 -6 -50 10.8278 10.4621 1 3 6 50 8.00096 14.6413 2 -3 -6 50 8.38637 8.63749 2 -3 6 -50 2.93939 9.55462 1 3 -6 -50 9.11138 11.4144 1 -4 -6 -50 10.8081 11.5268 1 4 -6 50 1.03554 10.7507 2 4 6 -50 20.2984 12.3091 1 -4 6 50 4.66055 14.6359 2 -4 -6 50 11.7282 10.8666 2 4 -6 -50 6.99434 10.7753 1 -4 6 -50 8.63074 10.1372 1 4 6 50 25.3822 12.8786 2 -4 6 -50 16.4543 7.85832 3 0 7 50 5.21122 11.8256 2 0 7 -50 9.34958 9.96507 1 0 -7 50 -3.9778 10.9042 2 0 -7 -50 -19.452 10.3302 1 -1 7 50 6.26390 14.7792 2 1 -7 50 6.56492 12.2767 2 1 7 -50 13.9910 10.2470 1 -1 -7 -50 9.30623 12.9283 1 1 -7 -50 -1.0800 11.6135 1 -1 -7 50 -5.5322 9.11696 2 -1 7 -50 -1.7083 12.0701 1 1 7 50 -29.371 11.5694 2 2 -7 50 10.0038 11.1982 2 2 7 -50 13.9875 10.6973 1 -2 7 50 19.7534 14.2170 2 -2 -7 -50 -11.469 12.0602 1 2 -7 -50 4.37272 10.4241 1 -2 -7 50 -4.4535 10.0394 2 2 7 50 -15.963 13.1630 2 -2 7 -50 8.32969 9.99806 1 3 -7 50 -10.269 11.0477 2 3 7 -50 11.9042 11.8849 1 -3 -7 -50 -0.8557 11.6028 1 -3 7 50 18.0938 11.2881 2 -3 7 -50 -7.9024 9.12348 1 -3 7 -50 -0.7846 7.59053 3 3 7 50 7.58399 12.9724 2 3 -7 -50 -6.1984 10.3374 1 -3 -7 50 0.29574 11.5940 2 0 0 -51 6.48182 8.41805 1 0 0 51 10.3372 14.9553 2 1 0 51 -5.8738 10.5131 2 -1 0 51 -6.7046 10.0932 2 -1 0 -51 0.47069 8.62643 1 1 0 -51 6.27046 8.61188 1 -2 0 -51 12.9811 10.2172 1 2 0 51 -0.3116 10.8794 2 2 0 -51 -2.2779 11.3912 1 -2 0 51 -4.0483 12.0415 2 -3 0 51 18.2327 11.6290 2 3 0 -51 7.14500 12.0228 1 -3 0 -51 -4.2634 9.64847 1 3 0 51 -16.608 10.4770 2 -4 0 -51 3.61280 9.95768 1 -4 0 51 15.2157 12.3313 2 4 0 -51 13.4095 12.1333 1 4 0 51 1.34874 12.6363 2 5 0 -51 12.7724 10.7203 1 -5 0 -51 20.0314 10.2418 1 -5 0 51 -7.2448 13.4275 2 5 0 51 -9.9074 11.2517 2 0 -1 51 -3.7395 14.1623 2 0 1 -51 10.4655 9.17269 1 0 1 51 -3.2734 12.8309 2 0 -1 -51 0.76012 8.38337 1 1 -1 51 -4.4853 8.94503 2 -1 -1 -51 11.3939 9.14898 1 1 1 -51 8.16610 10.9618 1 -1 1 51 -14.725 13.7254 2 -1 1 -51 14.4321 9.99265 1 1 -1 -51 12.5842 9.01100 1 1 1 51 -11.933 10.2639 2 -1 -1 51 22.9418 12.9904 2 -2 -1 -51 4.26979 10.1390 1 2 1 -51 8.22057 10.4643 1 -2 1 51 7.02837 11.7064 2 2 -1 51 -1.8387 10.9345 2 2 -1 -51 7.46277 10.2770 1 -2 1 -51 5.42380 10.5477 1 -2 -1 51 1.86430 13.4796 2 2 1 51 -3.4571 10.0143 2 -3 1 51 5.77934 10.3091 2 -3 -1 -51 8.97767 10.6455 1 3 -1 51 -5.0646 11.3810 2 3 1 -51 5.44391 11.2026 1 -3 -1 51 20.0794 11.4698 2 -3 1 -51 6.42098 9.84173 1 3 1 51 -10.876 11.1956 2 3 -1 -51 -17.497 11.1401 1 -4 1 51 0.75708 9.42976 2 4 -1 51 -15.503 11.1729 2 4 1 -51 5.49657 12.0213 1 -4 -1 -51 8.64983 10.4935 1 4 1 51 1.79378 11.4372 2 -4 1 -51 -13.000 8.64967 1 4 -1 -51 -4.4838 12.6056 1 -4 -1 51 7.48945 10.0204 2 5 1 -51 1.31989 10.4335 1 -5 -1 -51 -0.4835 10.4612 1 -5 1 51 23.1520 10.1632 2 5 -1 51 -3.6322 10.4766 2 -5 -1 51 0.53446 11.4881 2 -5 1 -51 6.36552 10.1653 1 5 -1 -51 0.42589 10.3885 1 5 1 51 -4.4390 11.7796 2 0 2 51 29.4882 10.3330 2 0 2 -51 44.2951 11.5491 1 0 -2 51 37.8162 11.1915 2 0 -2 -51 46.8620 10.3068 1 -1 -2 -51 -1.7076 8.93275 1 1 -2 51 20.5724 12.2516 2 1 2 -51 -4.8191 10.2586 1 -1 2 51 17.2929 11.3861 2 1 -2 -51 -11.620 8.15045 1 -1 -2 51 22.7339 11.4413 2 1 2 51 15.9193 10.1530 2 -1 2 -51 11.3237 10.3398 1 -2 -2 -51 13.5258 10.5896 1 2 -2 51 -3.8771 12.1555 2 2 2 -51 2.69342 8.41427 1 -2 2 51 10.9519 9.42705 2 -2 -2 51 5.80155 10.4050 2 -2 2 -51 18.2673 9.63192 1 2 -2 -51 3.44902 11.7000 1 2 2 51 -0.3876 9.67626 2 -3 2 51 6.29227 12.2571 2 -3 -2 -51 5.13826 9.24105 1 3 -2 51 4.43901 12.4362 2 3 2 -51 5.56652 10.6169 1 -3 2 -51 5.09851 8.77756 1 3 -2 -51 5.40242 12.4933 1 -3 -2 51 29.9394 11.0512 2 3 2 51 -10.661 10.0797 2 -4 -2 -51 47.4906 10.8803 1 4 2 -51 40.5310 13.2021 1 4 -2 51 36.5419 12.3047 2 -4 2 51 35.9918 15.2347 2 4 -2 -51 28.9070 13.0705 1 -4 -2 51 55.6072 11.9292 2 4 2 51 34.8849 15.7128 2 -4 2 -51 31.6403 10.8499 1 -5 -2 -51 1.21853 9.94940 1 5 -2 51 11.9628 11.5127 2 5 2 -51 4.89672 10.2566 1 -5 2 51 11.4229 12.8836 2 -5 2 -51 5.75343 10.2430 1 5 -2 -51 23.2937 11.6214 1 -5 -2 51 -2.9055 11.5974 2 5 2 51 5.43906 11.7948 2 0 -3 51 -3.5416 9.98693 2 0 -3 -51 6.62356 9.64921 1 0 3 51 4.19357 10.2623 2 0 3 -51 -4.6026 10.0435 1 1 3 -51 18.1493 10.3663 1 -1 -3 -51 -4.5870 8.86869 1 1 -3 51 -20.519 12.0156 2 -1 3 51 4.74217 13.4889 2 1 3 51 1.68589 9.98138 2 1 -3 -51 -9.9616 10.5982 1 -1 -3 51 -3.2112 11.0976 2 -1 3 -51 -19.133 10.7055 1 2 3 -51 7.17314 9.11587 1 -2 3 51 -10.937 10.8895 2 2 -3 51 -7.4194 9.53862 2 -2 -3 -51 9.78397 10.5292 1 2 -3 -51 19.1492 11.0372 1 2 3 51 -1.6924 10.4608 2 -2 3 -51 17.1846 9.87047 1 -2 -3 51 22.4928 10.1520 2 3 -3 51 -14.351 9.56712 2 -3 3 51 15.7206 12.0610 2 3 3 -51 -4.5924 8.94572 1 -3 -3 -51 -1.9176 10.8200 1 -3 -3 51 1.44151 9.40115 2 -3 3 -51 4.77796 9.32902 1 3 -3 -51 0.41049 11.7715 1 3 3 51 -12.529 11.5140 2 -4 -3 -51 -4.1417 11.3240 1 -4 3 51 21.5556 15.0484 2 4 3 -51 4.92143 9.56015 1 4 -3 51 -8.9336 11.7795 2 4 -3 -51 3.62603 10.0195 1 -4 3 -51 14.1831 10.2520 1 4 3 51 -1.4066 11.8457 2 -4 -3 51 1.32434 10.1429 2 -5 -3 -51 -4.5264 9.66461 1 5 3 -51 4.54130 12.2148 1 5 -3 51 -16.920 11.6750 2 -5 3 51 -13.236 14.4954 2 -5 3 -51 -0.8498 9.95219 1 5 3 51 -7.5707 10.3840 2 -5 3 -51 -3.8875 6.65309 3 -5 -3 51 18.0952 13.1561 2 5 -3 -51 -9.3247 10.2820 1 0 -4 -51 0.62051 8.98328 1 0 -4 51 17.4245 13.3589 2 0 4 -51 3.47044 11.3431 1 0 4 51 -14.684 11.4589 2 1 -4 51 8.27003 12.7275 2 1 4 -51 -11.353 8.09574 1 -1 4 51 5.25206 11.8723 2 -1 -4 -51 18.3226 10.1885 1 -1 -4 51 35.1809 12.4583 2 1 4 51 -17.565 10.0264 2 1 -4 -51 -17.930 10.8612 1 -1 4 -51 0.68054 9.08915 1 2 4 -51 14.2126 10.8624 1 -2 -4 -51 7.50821 10.6334 1 -2 4 51 -0.6763 11.7934 2 2 -4 51 1.32408 10.1350 2 2 4 51 4.02972 14.7646 2 -2 -4 51 19.7046 11.4792 2 -2 4 -51 5.10548 10.1064 1 2 -4 -51 11.3148 11.1131 1 -3 -4 -51 -0.3995 11.1790 1 3 4 -51 1.10329 9.27391 1 3 -4 51 -2.7209 10.9968 2 -3 4 51 16.3179 14.7280 2 3 4 51 10.9024 12.3096 2 -3 4 -51 -5.7873 9.09128 1 3 -4 -51 -11.685 9.37652 1 -3 -4 51 2.88286 11.3627 2 -4 -4 -51 1.90337 11.2311 1 4 -4 51 -8.6335 11.0315 2 4 4 -51 -3.9453 11.4199 1 -4 4 51 3.63019 13.0521 2 -4 4 -51 -1.6387 9.75738 1 -4 -4 51 4.98683 11.6470 2 4 -4 -51 0.66366 10.0700 1 4 4 51 23.0388 13.0455 2 0 -5 -51 17.7803 10.5446 1 0 5 -51 0.09693 9.99597 1 0 -5 51 -10.297 9.38180 2 0 5 51 9.61814 15.8575 2 -1 5 51 -9.4335 11.8120 2 1 -5 51 4.16132 11.0533 2 -1 -5 -51 9.91585 10.1326 1 1 5 -51 -9.1733 9.87577 1 1 -5 -51 -1.8110 12.2035 1 -1 -5 51 11.5997 12.8740 2 -1 5 -51 -6.0139 10.2592 1 1 5 51 9.50742 11.6456 2 -2 -5 -51 -4.2310 9.76096 1 2 5 -51 0.58274 11.1022 1 -2 5 51 12.7521 10.5010 2 2 -5 51 -3.8620 9.93022 2 2 -5 -51 -1.8806 10.2467 1 -2 -5 51 -0.8502 11.5028 2 2 5 51 0.76740 14.6785 2 -2 5 -51 1.10555 9.51204 1 3 -5 51 6.28104 12.4125 2 3 5 -51 -6.9864 11.8455 1 -3 -5 -51 12.9625 12.1988 1 -3 5 51 21.1037 13.1577 2 -3 5 -51 0.43613 9.51613 1 3 -5 -51 5.67564 10.6399 1 -3 -5 51 -2.7082 11.4779 2 3 5 51 0.04522 11.5548 2 0 -6 51 19.9972 12.7904 2 0 6 51 21.7698 12.4942 2 0 6 -51 17.0268 10.5371 1 0 -6 -51 21.4988 12.1963 1 -1 -6 -51 -1.2629 10.3173 1 1 6 -51 -1.7956 10.4873 1 -1 6 51 -15.331 10.1876 2 1 -6 51 7.64143 11.1432 2 1 -6 -51 22.9556 13.6209 1 -1 6 -51 -0.3189 8.75644 1 -1 -6 51 13.6064 10.4094 2 1 6 51 3.50396 12.5992 2 -2 6 51 2.28874 13.7380 2 2 -6 51 -3.8098 10.4334 2 -2 -6 -51 2.47396 10.4432 1 2 6 -51 9.03800 10.8942 1 2 -6 -51 -8.0227 12.5717 1 2 6 51 -4.9995 11.4508 2 -2 -6 51 -10.487 9.64096 2 -2 6 -51 -18.451 9.13496 1 0 0 -52 -0.2899 8.93067 1 0 0 52 -0.5304 11.4205 2 -1 0 -52 -6.2551 10.5556 1 1 0 -52 2.93404 10.3436 1 -1 0 52 19.5058 12.5987 2 1 0 52 9.37509 14.5389 2 2 0 52 23.3118 12.4815 2 -2 0 52 32.8437 11.4630 2 -2 0 -52 39.5180 13.0147 1 2 0 -52 27.7227 10.7748 1 -3 0 52 29.6152 13.4454 2 -3 0 -52 -8.7542 9.96964 1 3 0 52 -8.8302 10.4354 2 3 0 -52 7.30306 11.5604 1 -4 0 -52 -17.273 9.46751 1 -4 0 52 6.77333 16.0255 2 4 0 -52 -1.5996 9.95306 1 4 0 52 -1.6498 12.4738 2 0 -1 52 10.9628 13.2382 2 0 -1 -52 19.7717 9.66407 1 0 1 52 1.28607 11.4476 2 0 1 -52 3.74582 11.1400 1 -1 1 52 -4.7959 10.9206 2 1 1 -52 27.3276 12.3105 1 -1 -1 -52 10.5473 9.36536 1 1 -1 52 21.0341 12.6084 2 1 1 52 11.9285 10.9960 2 -1 1 -52 19.8621 11.1644 1 1 -1 -52 22.7071 11.7529 1 -1 -1 52 32.2679 13.7061 2 2 -1 52 -5.3032 11.8760 2 -2 -1 -52 9.11886 10.7682 1 2 1 -52 1.79419 9.62529 1 -2 1 52 3.21995 14.8341 2 2 1 52 13.1343 11.2638 2 -2 1 -52 7.67815 10.4011 1 2 -1 -52 14.0360 11.9794 1 -2 -1 52 6.71923 12.0160 2 -3 1 52 -11.254 12.8666 2 3 1 -52 4.25178 10.0999 1 3 -1 52 15.7822 12.4904 2 -3 -1 -52 18.3474 9.64031 1 -3 1 -52 14.1322 10.6731 1 3 -1 -52 -13.940 12.4976 1 3 1 52 1.71917 11.0009 2 -3 -1 52 19.3425 15.0881 2 4 -1 52 -2.6517 12.9477 2 4 1 -52 1.77241 10.2814 1 -4 1 52 16.7043 15.4648 2 -4 -1 -52 -8.5095 8.08633 1 4 1 52 7.82922 10.5928 2 4 -1 -52 -2.2255 12.6777 1 -4 -1 52 9.89462 13.4291 2 -4 1 -52 -4.3343 9.11703 1 0 2 -52 9.17078 11.0872 1 0 -2 52 6.52217 10.0701 2 0 -2 -52 8.40824 9.72867 1 0 2 52 19.2809 12.1459 2 1 2 -52 -12.766 10.9767 1 -1 2 52 0.76027 13.5278 2 -1 -2 -52 -21.906 8.77851 1 1 -2 52 14.2433 12.0487 2 1 2 52 1.54055 10.6951 2 1 -2 -52 -11.177 9.57985 1 -1 2 -52 -16.035 10.7827 1 -1 -2 52 26.0457 16.3642 2 -2 -2 -52 17.8332 12.0946 1 -2 2 52 2.72769 12.0097 2 2 2 -52 7.00696 10.7983 1 2 -2 52 9.81053 10.9129 2 -2 -2 52 3.43672 11.4978 2 -2 2 -52 -4.0441 8.75918 1 2 2 52 -3.6496 10.2822 2 2 -2 -52 -9.9226 11.8166 1 3 -2 52 1.34699 10.4097 2 -3 -2 -52 -14.165 10.6666 1 3 2 -52 -0.1510 9.84728 1 -3 2 52 10.4368 10.7680 2 3 2 52 -2.5303 11.3852 2 -3 -2 52 17.4491 12.7235 2 3 -2 -52 -10.209 12.0157 1 -3 2 -52 -3.9869 9.14079 1 0 -3 -52 -16.318 9.51284 1 0 3 -52 6.33335 10.5147 1 0 -3 52 11.5401 12.2514 2 0 3 52 18.4218 12.9181 2 -1 -3 -52 0.95430 11.8748 1 1 3 -52 14.1602 9.95930 1 -1 3 52 -1.5598 12.1488 2 1 -3 52 7.85799 12.3401 2 -1 -3 52 -7.6976 11.4070 2 1 -3 -52 -11.753 9.91339 1 1 3 52 -9.9112 9.98127 2 -1 3 -52 1.32820 8.72131 1 -2 -3 -52 -1.7984 9.93796 1 2 -3 52 -15.405 11.6546 2 2 3 -52 -2.8354 11.7655 1 -2 3 52 15.7324 10.9192 2 -2 3 -52 0.43798 9.84722 1 -2 -3 52 15.0261 11.9207 2 2 3 52 6.12755 11.0406 2 2 -3 -52 -10.792 10.0763 1 -3 -3 -52 11.9399 11.8415 1 -3 3 52 -4.6376 10.8328 2 3 3 -52 -3.9606 11.3169 1 3 -3 52 -18.424 11.8547 2 3 -3 -52 25.0087 13.8720 1 3 3 52 -16.365 10.1905 2 -3 -3 52 -0.6539 10.5004 2 -3 3 -52 -6.2948 9.71013 1 0 -4 52 -7.4963 12.9781 2 0 4 -52 5.29183 9.61834 1 0 4 52 -1.5101 16.6495 2 0 -4 -52 1.23402 10.7405 1 -1 4 52 -11.998 13.3286 2 1 4 -52 2.52003 10.8894 1 1 -4 52 -1.1039 10.7298 2 -1 -4 -52 -19.990 11.5688 1 -1 -4 52 4.12607 11.8463 2 -1 4 -52 5.22623 9.52419 1 1 4 52 7.37604 12.6585 2 1 -4 -52 4.41305 12.1201 1 0 0 0 0.00 0.00 0 _exptl_absorpt_process_details ) SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ) _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.7452 _exptl_absorpt_correction_T_min 0.6559 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 0.71076 18.548 20.168 44.470 90.005 89.975 89.989 ) ; _shelx_hkl_checksum 82001 _chemical_properties_physical Air-sensitive,Oxygen-sensitive _exptl_crystal_preparation 'Magnetic properties'