# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_Iodotriazole_host_5 _vrf_PLAT242_I ; PROBLEM: Check Low Ueq as Compared to Neighbors for C125 RESPONSE: This is the central carbon of a swirling t-butyl group. Attempts to model this as split over several sites were unsuccessful. ; _vrf_PLAT431_I ; PROBLEM: Short Inter HL..A Contact I1 .. O19 .. 2.92 Ang. RESPONSE: This is a halogen-bonding interaction between an electron-poor iodine from and iodotriazole group, and an electron-rich oxygen from an amide group. There is a further such interaction (2.96 Ang) between another iodine atom and the oxygen of a tetrahydrofuran solvate. ; _vrf_PLAT602_I ; PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure ! RESPONSE: This was investigated using the SQUEEZE programme, which indicated the presence of only one area of electron density - this was dealt with as detailed in the cif. ; # end Validation Reply Form loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.001 0.500 0.500 471 58 ' ' _exptl_special_details ; The crystal was placed in the cold stream of an Oxford Cryosystems open-flow nitrogen cryostat (Cosier & Glazer, 1986) with a nominal stability of 0.1K. Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105 107. ; _cell_length_a 11.1168(5) _cell_length_b 15.8537(7) _cell_length_c 31.3514(14) _cell_angle_alpha 84.171(4) _cell_angle_beta 83.870(4) _cell_angle_gamma 81.378(4) _cell_volume 5411.2(4) _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Zn -1.5491 0.6778 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097 1.3041 'International Tables Vol C 4.2.6.8 and 6.1.1.4' I -0.3257 6.8362 20.1472 4.3470 18.9949 0.3814 7.5138 27.7660 2.2735 66.8776 4.0712 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 2 # Given Formula = C108 H104 I4 N20 O6 Zn1 # Dc = 1.44 Fooo = 2384.00 Mu = 97.63 M = 2351.14 # Found Formula = C108 H106 I4 N20 O7 Zn1 # Dc = 1.45 FOOO = 2384.00 Mu = 97.75 M = 2369.17 _chemical_formula_sum 'C108 H106 I4 N20 O7 Zn' _chemical_formula_moiety 'C100 H90 I4 N20 O5 Zn, 2(C4 H8 O)' _chemical_compound_source synthesized _chemical_formula_weight 2369.17 _cell_measurement_temperature 150.0 _cell_measurement_reflns_used 11473 _cell_measurement_theta_min 3.0525 _cell_measurement_theta_max 75.9656 _exptl_crystal_description plate _exptl_crystal_colour purple _exptl_crystal_size_min 0.01 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_max 0.24 _exptl_crystal_density_diffrn 1.454 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 2384 _exptl_absorpt_coefficient_mu 9.775 # Sheldrick geometric approximatio 1.00 1.00 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.35.6 (release 27-01-2011 CrysAlis171 .NET) (compiled Jan 27 2011,13:34:29) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_correction_T_min 0.74760 _exptl_absorpt_correction_T_max 1.0000 _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas' _diffrn_measurement_device Serial _diffrn_radiation_monochromator mirror _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54180 _diffrn_measurement_method \w/2\q _computing_data_collection 'CrysAlis Pro, (Oxford Diffraction, 2011)' _computing_cell_refinement 'CrysAlis Pro, (Oxford Diffraction, 2011)' _computing_data_reduction 'CrysAlis Pro, (Oxford Diffraction, 2011)' _computing_structure_solution 'SUPERFLIP (Palatinus & Chapuis, 2007)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _diffrn_standards_interval_time 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 150 _diffrn_reflns_number 61669 _reflns_number_total 22322 _diffrn_reflns_av_R_equivalents 0.064 # Number of reflections without Friedels Law is 0 # Number of reflections with Friedels Law is 22322 # Theoretical number of reflections is about 45284 _diffrn_reflns_theta_min 3.055 _diffrn_reflns_theta_max 76.151 _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 73.866 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 39 _reflns_limit_h_min -13 _reflns_limit_h_max 13 _reflns_limit_k_min -19 _reflns_limit_k_max 19 _reflns_limit_l_min 0 _reflns_limit_l_max 39 _oxford_diffrn_Wilson_B_factor 4.18 _oxford_diffrn_Wilson_scale 0.26 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -3.29 _refine_diff_density_max 4.24 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold # The values actually used during refinement _oxford_reflns_threshold_expression_ref I>-3.0\s(I) _refine_ls_number_reflns 20438 _refine_ls_number_restraints 198 _refine_ls_number_parameters 1261 _oxford_refine_ls_R_factor_ref 0.0834 _refine_ls_wR_factor_ref 0.1773 _refine_ls_goodness_of_fit_ref 0.9345 _refine_ls_shift/su_max 0.0015653 _refine_ls_shift/su_mean 0.0000183 # The values computed from all data _oxford_reflns_number_all 20438 _refine_ls_R_factor_all 0.0834 _refine_ls_wR_factor_all 0.1773 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 14968 _refine_ls_R_factor_gt 0.0635 _refine_ls_wR_factor_gt 0.1471 _chemical_absolute_configuration . _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_hydrogen_treatment constr # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 0.308E+04 0.505E+04 0.312E+04 0.132E+04 314. ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atomsattached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _oxford_atom_site_special_shape _atom_site_attached_hydrogens I1 I 0.10303(5) 0.89742(3) 0.460653(14) 0.0525 1.0000 Uani . . . . . . . C2 C 0.1550(7) 0.9437(4) 0.3978(2) 0.0450 1.0000 Uani . . . . . . . N3 N 0.1020(5) 1.0189(4) 0.38021(19) 0.0465 1.0000 Uani . . . . . . . N4 N 0.1532(6) 1.0346(4) 0.33977(19) 0.0499 1.0000 Uani . . . . . . . N5 N 0.2381(6) 0.9696(4) 0.33164(19) 0.0483 1.0000 Uani . . . . . . . C6 C 0.2437(6) 0.9125(4) 0.3669(2) 0.0409 1.0000 Uani . . . . . . . C7 C 0.3336(7) 0.8350(4) 0.3679(2) 0.0473 1.0000 Uani . . . . . . . C8 C 0.4516(7) 0.8365(5) 0.3472(2) 0.0518 1.0000 Uani . . . . . . . C9 C 0.5396(8) 0.7661(5) 0.3487(3) 0.0615 1.0000 Uani . . . . . . . C10 C 0.5163(8) 0.6892(5) 0.3719(2) 0.0536 1.0000 Uani . U . . . . . C11 C 0.6134(10) 0.6098(6) 0.3758(3) 0.0724 1.0000 Uani . U . . . . . C12 C 0.7351(10) 0.6237(7) 0.3504(4) 0.0973 1.0000 Uani . U . . . . . C13 C 0.6347(13) 0.5887(8) 0.4235(3) 0.1071 1.0000 Uani . U . . . . . C14 C 0.5661(13) 0.5355(7) 0.3585(5) 0.1086 1.0000 Uani . U . . . . . C15 C 0.3975(9) 0.6870(5) 0.3916(3) 0.0640 1.0000 Uani . . . . . . . C16 C 0.3092(8) 0.7577(5) 0.3899(3) 0.0569 1.0000 Uani . . . . . . . H161 H 0.2302 0.7556 0.4036 0.0749 1.0000 Uiso R . . . . . . H151 H 0.3788 0.6358 0.4065 0.0801 1.0000 Uiso R . . . . . . H91 H 0.6186 0.7673 0.3342 0.0754 1.0000 Uiso R . . . . . . H81 H 0.4666 0.8894 0.3320 0.0657 1.0000 Uiso R . . . . . . C17 C 0.0061(7) 1.0824(5) 0.3992(3) 0.0547 1.0000 Uani . . . . . . . C18 C 0.0535(7) 1.1481(4) 0.4219(2) 0.0501 1.0000 Uani . . . . . . . O19 O 0.0053(6) 1.1698(4) 0.45623(19) 0.0709 1.0000 Uani . . . . . . . N20 N 0.1478(6) 1.1828(4) 0.39997(17) 0.0471 1.0000 Uani . . . . . . . C21 C 0.2101(7) 1.2482(4) 0.4105(2) 0.0477 1.0000 Uani . . . . . . . C22 C 0.2146(9) 1.2651(6) 0.4533(2) 0.0667 1.0000 Uani . . . . . . . C23 C 0.2802(11) 1.3285(6) 0.4613(3) 0.0775 1.0000 Uani . . . . . . . C24 C 0.3403(11) 1.3751(6) 0.4285(3) 0.0787 1.0000 Uani . . . . . . . C25 C 0.3349(8) 1.3587(5) 0.3863(3) 0.0607 1.0000 Uani . . . . . . . C26 C 0.2670(7) 1.2968(4) 0.3768(2) 0.0426 1.0000 Uani . . . . . . . C27 C 0.2540(6) 1.2820(4) 0.33148(18) 0.0364 1.0000 Uani . . . . . . . C28 C 0.1675(6) 1.3408(4) 0.31026(19) 0.0381 1.0000 Uani . . . . . . . N29 N 0.1341(5) 1.3336(3) 0.27026(15) 0.0357 1.0000 Uani . . . . . . . Zn30 Zn 0.18375(7) 1.22976(5) 0.23397(2) 0.0301 1.0000 Uani . . . . . . . O31 O 0.0374(4) 1.1606(3) 0.26256(15) 0.0467 1.0000 Uani . . . . . . . N32 N 0.0899(5) 1.2967(3) 0.18570(14) 0.0315 1.0000 Uani . . . . . . . C33 C 0.0855(5) 1.2725(4) 0.14536(17) 0.0325 1.0000 Uani . . . . . . . C34 C 0.1577(6) 1.2005(4) 0.12790(18) 0.0351 1.0000 Uani . . . . . . . C35 C 0.1453(6) 1.1893(4) 0.08182(18) 0.0342 1.0000 Uani . . . . . . . C36 C 0.1906(6) 1.2457(4) 0.04890(19) 0.0399 1.0000 Uani . . . . . . . C37 C 0.1786(7) 1.2373(5) 0.0063(2) 0.0489 1.0000 Uani . . . . . . . C38 C 0.1203(6) 1.1722(4) -0.00461(19) 0.0446 1.0000 Uani . . . . . . . C39 C 0.0753(6) 1.1146(4) 0.02698(19) 0.0399 1.0000 Uani . . . . . . . C40 C 0.0864(6) 1.1235(4) 0.07031(18) 0.0351 1.0000 Uani . . . . . . . N41 N 0.0346(5) 1.0703(3) 0.10417(16) 0.0421 1.0000 Uani . . . . . . . C42 C -0.0070(6) 0.9956(4) 0.10206(19) 0.0403 1.0000 Uani . . . . . . . O43 O -0.0006(6) 0.9584(4) 0.06966(16) 0.0677 1.0000 Uani . . . . . . . C44 C -0.0670(7) 0.9621(5) 0.1453(2) 0.0470 1.0000 Uani . . . . . . . N45 N -0.0776(5) 0.8727(4) 0.14389(17) 0.0441 1.0000 Uani . . . . . . . N46 N 0.0165(6) 0.8135(4) 0.1546(2) 0.0550 1.0000 Uani . . . . . . . N47 N -0.0062(6) 0.7405(4) 0.1437(2) 0.0550 1.0000 Uani . . . . . . . C48 C -0.1145(6) 0.7538(5) 0.1251(2) 0.0434 1.0000 Uani . . . . . . . C49 C -0.1593(6) 0.8383(5) 0.12549(19) 0.0422 1.0000 Uani . . . . . . . I50 I -0.31324(5) 0.91199(4) 0.103523(18) 0.0669 1.0000 Uani . . . . . . . C51 C -0.1594(7) 0.6835(5) 0.1065(2) 0.0493 1.0000 Uani . . . . . . . C52 C -0.0753(8) 0.6232(5) 0.0859(3) 0.0595 1.0000 Uani . . . . . . . C53 C -0.1117(8) 0.5580(5) 0.0660(3) 0.0643 1.0000 Uani . . . . . . . C54 C -0.2363(9) 0.5519(5) 0.0659(3) 0.0652 1.0000 Uani . U . . . . . C55 C -0.2809(11) 0.4859(6) 0.0406(4) 0.0825 1.0000 Uani . U . . . . . C56 C -0.3575(13) 0.4310(8) 0.0700(5) 0.1192 1.0000 Uani . U . . . . . C57 C -0.3524(14) 0.5359(7) 0.0054(5) 0.1239 1.0000 Uani . U . . . . . C58 C -0.1767(12) 0.4271(7) 0.0182(4) 0.0966 1.0000 Uani . U . . . . . C59 C -0.3182(9) 0.6096(6) 0.0887(3) 0.0693 1.0000 Uani . . . . . . . C60 C -0.2823(7) 0.6745(6) 0.1088(2) 0.0588 1.0000 Uani . . . . . . . H601 H -0.3398 0.7121 0.1238 0.0782 1.0000 Uiso R . . . . . . H591 H -0.4024 0.6067 0.0908 0.0858 1.0000 Uiso R . . . . . . H531 H -0.0528 0.5178 0.0515 0.0849 1.0000 Uiso R . . . . . . H521 H 0.0072 0.6265 0.0862 0.0717 1.0000 Uiso R . . . . . . H441 H -0.1449 0.9928 0.1523 0.0575 1.0000 Uiso R . . . . . . H442 H -0.0099 0.9620 0.1667 0.0596 1.0000 Uiso R . . . . . . H391 H 0.0385 1.0710 0.0199 0.0540 1.0000 Uiso R . . . . . . H381 H 0.1117 1.1670 -0.0334 0.0538 1.0000 Uiso R . . . . . . H371 H 0.2081 1.2749 -0.0155 0.0664 1.0000 Uiso R . . . . . . H361 H 0.2323 1.2869 0.0555 0.0528 1.0000 Uiso R . . . . . . C61 C 0.2414(5) 1.1415(4) 0.14947(17) 0.0306 1.0000 Uani . . . . . . . N62 N 0.2677(4) 1.1441(3) 0.19062(15) 0.0303 1.0000 Uani . . . . . . . C63 C 0.3603(5) 1.0784(4) 0.19822(17) 0.0311 1.0000 Uani . . . . . . . C64 C 0.3888(5) 1.0302(4) 0.16010(18) 0.0346 1.0000 Uani . . . . . . . C65 C 0.3162(6) 1.0695(4) 0.13035(18) 0.0360 1.0000 Uani . . . . . . . H651 H 0.3150 1.0510 0.1026 0.0445 1.0000 Uiso R . . . . . . H641 H 0.4477 0.9816 0.1569 0.0420 1.0000 Uiso R . . . . . . C66 C 0.4223(5) 1.0613(4) 0.23525(18) 0.0313 1.0000 Uani . . . . . . . C67 C 0.5273(5) 0.9903(4) 0.23630(18) 0.0316 1.0000 Uani . . . . . . . C68 C 0.5142(5) 0.9046(4) 0.2384(2) 0.0355 1.0000 Uani . . . . . . . N69 N 0.3961(4) 0.8805(3) 0.23783(18) 0.0391 1.0000 Uani . . . . . . . C70 C 0.3732(6) 0.8243(4) 0.2111(2) 0.0433 1.0000 Uani . . . . . . . O71 O 0.4497(4) 0.7807(4) 0.18945(19) 0.0598 1.0000 Uani . . . . . . . C72 C 0.2412(6) 0.8203(5) 0.2052(3) 0.0566 1.0000 Uani . . . . . . . N73 N 0.1512(5) 0.8630(4) 0.2365(2) 0.0474 1.0000 Uani . . . . . . . N74 N 0.1205(5) 0.9488(4) 0.2313(2) 0.0491 1.0000 Uani . . . . . . . N75 N 0.0397(5) 0.9708(4) 0.26313(18) 0.0467 1.0000 Uani . . . . . . . C76 C 0.0168(6) 0.8995(4) 0.2895(2) 0.0438 1.0000 Uani . . . . . . . C77 C 0.0884(7) 0.8304(4) 0.2722(3) 0.0489 1.0000 Uani . . . . . . . I78 I 0.10272(8) 0.70016(4) 0.28839(3) 0.0907 1.0000 Uani . . . . . . . C79 C -0.0753(6) 0.9073(5) 0.3272(2) 0.0451 1.0000 Uani . . . . . . . C80 C -0.0851(8) 0.8434(6) 0.3596(3) 0.0705 1.0000 Uani . . . . . . . C81 C -0.1741(10) 0.8536(7) 0.3941(3) 0.0821 1.0000 Uani . . . . . . . C82 C -0.2565(7) 0.9284(5) 0.3975(2) 0.0557 1.0000 Uani . U . . . . . C83 C -0.3496(9) 0.9414(7) 0.4366(3) 0.0701 1.0000 Uani . U . . . . . C84 C -0.4633(9) 1.0024(8) 0.4235(4) 0.1014 1.0000 Uani . U . . . . . C85 C -0.2887(11) 0.9747(10) 0.4705(3) 0.1077 1.0000 Uani . U . . . . . C86 C -0.3944(10) 0.8557(8) 0.4538(3) 0.0892 1.0000 Uani . U . . . . . C87 C -0.2425(7) 0.9943(5) 0.3654(2) 0.0544 1.0000 Uani . . . . . . . C88 C -0.1538(7) 0.9839(5) 0.3308(2) 0.0512 1.0000 Uani . . . . . . . H881 H -0.1493 1.0310 0.3099 0.0667 1.0000 Uiso R . . . . . . H871 H -0.2934 1.0456 0.3668 0.0724 1.0000 Uiso R . . . . . . H811 H -0.1813 0.8093 0.4155 0.0984 1.0000 Uiso R . . . . . . H801 H -0.0289 0.7918 0.3586 0.0846 1.0000 Uiso R . . . . . . H721 H 0.2271 0.8443 0.1761 0.0722 1.0000 Uiso R . . . . . . H722 H 0.2306 0.7598 0.2076 0.0724 1.0000 Uiso R . . . . . . C89 C 0.6157(6) 0.8414(4) 0.2416(2) 0.0436 1.0000 Uani . . . . . . . C90 C 0.7319(6) 0.8639(4) 0.2415(2) 0.0461 1.0000 Uani . . . . . . . C91 C 0.7463(6) 0.9488(5) 0.2378(2) 0.0437 1.0000 Uani . . . . . . . C92 C 0.6452(5) 1.0108(4) 0.2361(2) 0.0389 1.0000 Uani . . . . . . . H921 H 0.6597 1.0644 0.2338 0.0496 1.0000 Uiso R . . . . . . H911 H 0.8223 0.9668 0.2368 0.0530 1.0000 Uiso R . . . . . . H901 H 0.7989 0.8220 0.2439 0.0570 1.0000 Uiso R . . . . . . H891 H 0.6070 0.7821 0.2435 0.0587 1.0000 Uiso R . . . . . . C93 C 0.3985(5) 1.1100(3) 0.27114(18) 0.0298 1.0000 Uani . . . . . . . N94 N 0.3150(5) 1.1819(3) 0.27508(15) 0.0333 1.0000 Uani . . . . . . . C95 C 0.3233(6) 1.2097(4) 0.31407(19) 0.0348 1.0000 Uani . . . . . . . C96 C 0.4151(6) 1.1531(4) 0.33597(19) 0.0381 1.0000 Uani . . . . . . . C97 C 0.4628(6) 1.0928(4) 0.30932(19) 0.0368 1.0000 Uani . . . . . . . H971 H 0.5207 1.0513 0.3159 0.0473 1.0000 Uiso R . . . . . . H961 H 0.4416 1.1550 0.3626 0.0492 1.0000 Uiso R . . . . . . C98 C -0.0031(6) 1.3322(4) 0.12298(19) 0.0402 1.0000 Uani . . . . . . . C99 C -0.0535(6) 1.3903(4) 0.15023(19) 0.0387 1.0000 Uani . . . . . . . C100 C 0.0050(6) 1.3693(4) 0.18948(18) 0.0328 1.0000 Uani . . . . . . . C101 C -0.0194(6) 1.4163(4) 0.22571(18) 0.0342 1.0000 Uani . . . . . . . C102 C 0.0425(6) 1.4007(4) 0.26270(19) 0.0367 1.0000 Uani . . . . . . . C103 C 0.0191(7) 1.4513(4) 0.2992(2) 0.0474 1.0000 Uani . . . . . . . C104 C 0.0942(7) 1.4156(4) 0.3288(2) 0.0460 1.0000 Uani . . . . . . . H1041 H 0.1020 1.4316 0.3553 0.0576 1.0000 Uiso R . . . . . . H1031 H -0.0360 1.4984 0.3010 0.0565 1.0000 Uiso R . . . . . . C105 C -0.1243(6) 1.4878(4) 0.22483(18) 0.0357 1.0000 Uani . . . . . . . C106 C -0.1097(7) 1.5728(4) 0.2159(2) 0.0428 1.0000 Uani . . . . . . . C107 C -0.2130(8) 1.6367(4) 0.2150(2) 0.0501 1.0000 Uani . . . . . . . C108 C -0.3291(8) 1.6139(5) 0.2231(2) 0.0545 1.0000 Uani . . . . . . . C109 C -0.3452(7) 1.5298(5) 0.2328(3) 0.0544 1.0000 Uani . . . . . . . C110 C -0.2441(7) 1.4674(4) 0.2332(2) 0.0462 1.0000 Uani . . . . . . . N111 N -0.2597(6) 1.3798(4) 0.2404(2) 0.0531 1.0000 Uani . . . . . . . C112 C -0.3437(8) 1.3450(5) 0.2672(3) 0.0572 1.0000 Uani . . . . . . . O113 O -0.4199(6) 1.3830(4) 0.2925(2) 0.0718 1.0000 Uani . . . . . . . C114 C -0.3410(9) 1.2497(5) 0.2645(3) 0.0616 1.0000 Uani . . . . . . . N115 N -0.3017(6) 1.2233(4) 0.2216(2) 0.0513 1.0000 Uani . . . . . . . N116 N -0.1902(6) 1.1779(4) 0.2124(2) 0.0508 1.0000 Uani . . . . . . . N117 N -0.1828(6) 1.1631(4) 0.17123(19) 0.0477 1.0000 Uani . . . . . . . C118 C -0.2898(7) 1.1986(4) 0.1543(3) 0.0485 1.0000 Uani . . . . . . . C119 C -0.3658(7) 1.2378(4) 0.1862(2) 0.0480 1.0000 Uani . . . . . . . I120 I -0.52807(5) 1.32169(3) 0.184260(19) 0.0619 1.0000 Uani . . . . . . . C121 C -0.3099(7) 1.1915(4) 0.1092(3) 0.0494 1.0000 Uani . . . . . . . C122 C -0.2160(6) 1.1974(4) 0.0765(2) 0.0473 1.0000 Uani . . . . . . . C123 C -0.2335(7) 1.1899(5) 0.0347(3) 0.0569 1.0000 Uani . . . . . . . C124 C -0.3458(7) 1.1782(5) 0.0228(3) 0.0551 1.0000 Uani . U . . . . . C125 C -0.3631(9) 1.1707(7) -0.0247(3) 0.0791 1.0000 Uani . U . . . . . C126 C -0.4776(13) 1.2246(11) -0.0368(5) 0.1504 1.0000 Uani . U . . . . . C127 C -0.3701(19) 1.0802(9) -0.0312(5) 0.1585 1.0000 Uani . U . . . . . C128 C -0.2581(14) 1.1979(14) -0.0563(4) 0.1564 1.0000 Uani . U . . . . . C129 C -0.4408(7) 1.1738(5) 0.0554(3) 0.0636 1.0000 Uani . . . . . . . C130 C -0.4233(7) 1.1795(5) 0.0976(3) 0.0593 1.0000 Uani . . . . . . . H1301 H -0.4869 1.1746 0.1186 0.0740 1.0000 Uiso R . . . . . . H1291 H -0.5163 1.1661 0.0477 0.0788 1.0000 Uiso R . . . . . . H1231 H -0.1683 1.1931 0.0131 0.0723 1.0000 Uiso R . . . . . . H1221 H -0.1374 1.2043 0.0826 0.0620 1.0000 Uiso R . . . . . . H1142 H -0.4245 1.2381 0.2734 0.0804 1.0000 Uiso R . . . . . . H1141 H -0.2863 1.2205 0.2849 0.0790 1.0000 Uiso R . . . . . . H1091 H -0.4223 1.5136 0.2391 0.0704 1.0000 Uiso R . . . . . . H1081 H -0.3949 1.6536 0.2215 0.0655 1.0000 Uiso R . . . . . . H1071 H -0.2047 1.6958 0.2095 0.0690 1.0000 Uiso R . . . . . . H1061 H -0.0282 1.5841 0.2101 0.0555 1.0000 Uiso R . . . . . . H991 H -0.1155 1.4356 0.1450 0.0526 1.0000 Uiso R . . . . . . H981 H -0.0263 1.3348 0.0957 0.0493 1.0000 Uiso R . . . . . . H251 H 0.3777 1.3875 0.3636 0.0752 1.0000 Uiso R . . . . . . H241 H 0.3855 1.4164 0.4347 0.1006 1.0000 Uiso R . . . . . . H231 H 0.2793 1.3426 0.4897 0.0946 1.0000 Uiso R . . . . . . H221 H 0.1784 1.2308 0.4754 0.0859 1.0000 Uiso R . . . . . . H172 H -0.0510 1.0540 0.4192 0.0665 1.0000 Uiso R . . . . . . H171 H -0.0339 1.1089 0.3746 0.0679 1.0000 Uiso R . . . . . . O131 O 0.7897(8) 0.2230(5) 0.3575(3) 0.1123 1.0000 Uani D U . . . . . C132 C 0.8586(11) 0.2919(7) 0.3493(4) 0.1055 1.0000 Uani D U . . . . . C133 C 0.8426(12) 0.3368(8) 0.3916(4) 0.1180 1.0000 Uani D U . . . . . C134 C 0.7336(13) 0.3065(9) 0.4194(5) 0.1286 1.0000 Uani D U . . . . . C135 C 0.6893(12) 0.2496(10) 0.3890(5) 0.1323 1.0000 Uani D U . . . . . O136 O 0.2758(8) 0.4697(8) 0.1776(3) 0.1412 1.0000 Uani D U . . . . . C137 C 0.2994(17) 0.5282(12) 0.2063(6) 0.1757 1.0000 Uani D U . . . . . C138 C 0.354(2) 0.5825(15) 0.1683(6) 0.2038 1.0000 Uani D U . . . . . C139 C 0.286(2) 0.5710(13) 0.1295(8) 0.1987 1.0000 Uani D U . . . . . C140 C 0.2431(15) 0.4843(12) 0.1333(4) 0.1612 1.0000 Uani D U . . . . . H121 H 0.7926 0.5734 0.3538 0.1176 1.0000 Uiso R . . . . . . H122 H 0.7651 0.6701 0.3608 0.1176 1.0000 Uiso R . . . . . . H123 H 0.7228 0.6367 0.3208 0.1176 1.0000 Uiso R . . . . . . H131 H 0.6949 0.5398 0.4265 0.1268 1.0000 Uiso R . . . . . . H132 H 0.6615 0.6360 0.4342 0.1268 1.0000 Uiso R . . . . . . H133 H 0.5602 0.5772 0.4393 0.1268 1.0000 Uiso R . . . . . . H141 H 0.6246 0.4853 0.3605 0.1324 1.0000 Uiso R . . . . . . H142 H 0.4922 0.5252 0.3750 0.1324 1.0000 Uiso R . . . . . . H143 H 0.5510 0.5502 0.3292 0.1324 1.0000 Uiso R . . . . . . H561 H -0.3852 0.3903 0.0544 0.1444 1.0000 Uiso R . . . . . . H562 H -0.4259 0.4665 0.0825 0.1444 1.0000 Uiso R . . . . . . H563 H -0.3105 0.4019 0.0920 0.1444 1.0000 Uiso R . . . . . . H571 H -0.3820 0.4979 -0.0112 0.1449 1.0000 Uiso R . . . . . . H572 H -0.4195 0.5719 0.0184 0.1449 1.0000 Uiso R . . . . . . H573 H -0.3010 0.5700 -0.0127 0.1449 1.0000 Uiso R . . . . . . H581 H -0.2088 0.3878 0.0030 0.1185 1.0000 Uiso R . . . . . . H582 H -0.1290 0.4612 -0.0015 0.1185 1.0000 Uiso R . . . . . . H583 H -0.1269 0.3964 0.0390 0.1185 1.0000 Uiso R . . . . . . H841 H -0.5218 1.0109 0.4476 0.1199 1.0000 Uiso R . . . . . . H842 H -0.4399 1.0559 0.4119 0.1199 1.0000 Uiso R . . . . . . H843 H -0.4980 0.9777 0.4022 0.1199 1.0000 Uiso R . . . . . . H851 H -0.3442 0.9835 0.4954 0.1271 1.0000 Uiso R . . . . . . H852 H -0.2617 1.0274 0.4594 0.1271 1.0000 Uiso R . . . . . . H853 H -0.2204 0.9342 0.4778 0.1271 1.0000 Uiso R . . . . . . H861 H -0.4522 0.8639 0.4782 0.1059 1.0000 Uiso R . . . . . . H862 H -0.3265 0.8156 0.4619 0.1059 1.0000 Uiso R . . . . . . H863 H -0.4315 0.8345 0.4319 0.1059 1.0000 Uiso R . . . . . . H1261 H -0.4877 1.2193 -0.0661 0.1716 1.0000 Uiso R . . . . . . H1262 H -0.4718 1.2825 -0.0331 0.1716 1.0000 Uiso R . . . . . . H1263 H -0.5458 1.2072 -0.0191 0.1716 1.0000 Uiso R . . . . . . H1271 H -0.3812 1.0749 -0.0604 0.1865 1.0000 Uiso R . . . . . . H1272 H -0.4380 1.0631 -0.0131 0.1865 1.0000 Uiso R . . . . . . H1273 H -0.2975 1.0448 -0.0236 0.1865 1.0000 Uiso R . . . . . . H1281 H -0.2735 1.1919 -0.0850 0.1818 1.0000 Uiso R . . . . . . H1282 H -0.2541 1.2563 -0.0531 0.1818 1.0000 Uiso R . . . . . . H1283 H -0.1827 1.1643 -0.0502 0.1818 1.0000 Uiso R . . . . . . H1321 H 0.9421 0.2704 0.3422 0.1261 1.0000 Uiso R . . . . . . H1322 H 0.8295 0.3307 0.3263 0.1261 1.0000 Uiso R . . . . . . H1331 H 0.9135 0.3209 0.4067 0.1395 1.0000 Uiso R . . . . . . H1332 H 0.8295 0.3972 0.3855 0.1395 1.0000 Uiso R . . . . . . H1341 H 0.7564 0.2743 0.4452 0.1517 1.0000 Uiso R . . . . . . H1342 H 0.6736 0.3537 0.4262 0.1517 1.0000 Uiso R . . . . . . H1351 H 0.6619 0.2008 0.4051 0.1539 1.0000 Uiso R . . . . . . H1352 H 0.6241 0.2814 0.3745 0.1539 1.0000 Uiso R . . . . . . H1371 H 0.3572 0.5057 0.2262 0.2030 1.0000 Uiso R . . . . . . H1372 H 0.2281 0.5564 0.2212 0.2030 1.0000 Uiso R . . . . . . H1381 H 0.3370 0.6414 0.1734 0.2353 1.0000 Uiso R . . . . . . H1382 H 0.4401 0.5664 0.1637 0.2353 1.0000 Uiso R . . . . . . H1391 H 0.2208 0.6157 0.1248 0.2245 1.0000 Uiso R . . . . . . H1392 H 0.3446 0.5703 0.1051 0.2245 1.0000 Uiso R . . . . . . H1401 H 0.1576 0.4892 0.1313 0.1878 1.0000 Uiso R . . . . . . H1402 H 0.2846 0.4428 0.1149 0.1878 1.0000 Uiso R . . . . . . H1111 H -0.2062 1.3434 0.2251 0.0645 1.0000 Uiso R . . . . . . H201 H 0.1757 1.1605 0.3749 0.0582 1.0000 Uiso R . . . . . . H691 H 0.3345 0.9033 0.2560 0.0483 1.0000 Uiso R . . . . . . H411 H 0.0290 1.0888 0.1306 0.0512 1.0000 Uiso R . . . . . . H311 H -0.0254 1.1656 0.2487 0.0570 1.0000 Uiso R . . . . . . H312 H 0.0384 1.1069 0.2628 0.0570 1.0000 Uiso R . . . . . . 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 I1 0.0664(3) 0.0476(2) 0.0396(2) 0.00257(18) 0.0013(2) -0.0047(2) C2 0.052(4) 0.039(3) 0.044(4) 0.003(3) -0.001(3) -0.014(3) N3 0.050(3) 0.045(3) 0.045(3) 0.003(2) -0.008(3) -0.011(3) N4 0.054(3) 0.050(3) 0.045(3) 0.008(3) -0.008(3) -0.013(3) N5 0.057(4) 0.046(3) 0.044(3) 0.004(2) -0.009(3) -0.016(3) C6 0.047(4) 0.039(3) 0.038(3) 0.000(3) -0.003(3) -0.014(3) C7 0.056(4) 0.045(4) 0.041(4) -0.003(3) -0.001(3) -0.012(3) C8 0.060(4) 0.045(4) 0.048(4) 0.001(3) 0.002(3) -0.010(3) C9 0.073(5) 0.062(5) 0.047(4) -0.005(4) 0.007(4) -0.010(4) C10 0.071(4) 0.046(3) 0.043(4) -0.011(3) -0.003(3) -0.002(3) C11 0.098(5) 0.052(4) 0.061(4) -0.010(4) -0.001(4) 0.009(4) C12 0.089(5) 0.077(6) 0.109(7) -0.004(6) 0.010(5) 0.027(4) C13 0.141(10) 0.092(8) 0.069(4) -0.002(4) -0.017(4) 0.048(7) C14 0.136(9) 0.056(4) 0.133(9) -0.041(6) -0.007(7) 0.008(5) C15 0.083(6) 0.041(4) 0.062(5) 0.003(3) 0.010(4) -0.006(4) C16 0.064(5) 0.044(4) 0.061(5) 0.002(3) 0.003(4) -0.013(3) C17 0.045(4) 0.047(4) 0.069(5) 0.009(3) -0.005(3) -0.006(3) C18 0.061(4) 0.041(4) 0.039(4) 0.012(3) 0.001(3) 0.007(3) O19 0.089(4) 0.060(3) 0.057(3) 0.001(3) 0.020(3) -0.010(3) N20 0.061(4) 0.052(3) 0.029(3) -0.004(2) -0.001(2) -0.010(3) C21 0.073(5) 0.044(4) 0.027(3) -0.008(3) -0.008(3) -0.004(3) C22 0.104(7) 0.070(5) 0.027(3) -0.006(3) -0.007(4) -0.015(5) C23 0.126(9) 0.077(6) 0.037(4) -0.016(4) -0.030(5) -0.016(6) C24 0.126(9) 0.057(5) 0.065(6) -0.014(4) -0.034(6) -0.029(5) C25 0.085(6) 0.059(5) 0.043(4) -0.012(3) -0.013(4) -0.017(4) C26 0.061(4) 0.038(3) 0.031(3) -0.006(2) -0.016(3) -0.004(3) C27 0.050(4) 0.034(3) 0.026(3) -0.004(2) -0.005(2) -0.007(3) C28 0.053(4) 0.032(3) 0.027(3) -0.003(2) -0.002(3) -0.002(3) N29 0.052(3) 0.027(2) 0.026(2) -0.0031(18) -0.003(2) 0.003(2) Zn30 0.0381(4) 0.0269(4) 0.0234(3) -0.0027(3) -0.0005(3) 0.0004(3) O31 0.047(3) 0.037(2) 0.051(3) -0.001(2) 0.012(2) -0.0028(19) N32 0.044(3) 0.026(2) 0.022(2) -0.0020(17) 0.0008(19) -0.002(2) C33 0.041(3) 0.032(3) 0.022(3) -0.003(2) 0.001(2) -0.002(2) C34 0.041(3) 0.034(3) 0.028(3) -0.006(2) 0.004(2) 0.001(2) C35 0.045(3) 0.031(3) 0.025(3) -0.005(2) 0.000(2) 0.002(2) C36 0.047(4) 0.039(3) 0.032(3) -0.005(2) 0.003(3) -0.004(3) C37 0.063(4) 0.049(4) 0.029(3) 0.003(3) 0.008(3) -0.002(3) C38 0.054(4) 0.054(4) 0.023(3) -0.006(3) -0.002(3) 0.003(3) C39 0.044(3) 0.046(3) 0.028(3) -0.009(3) 0.001(2) 0.000(3) C40 0.041(3) 0.038(3) 0.024(3) -0.005(2) 0.005(2) -0.001(2) N41 0.058(3) 0.045(3) 0.025(2) -0.006(2) 0.002(2) -0.014(3) C42 0.048(4) 0.040(3) 0.031(3) -0.004(3) 0.007(3) -0.005(3) O43 0.110(5) 0.061(3) 0.037(3) -0.018(2) 0.020(3) -0.036(3) C44 0.053(4) 0.054(4) 0.033(3) -0.004(3) 0.007(3) -0.011(3) N45 0.044(3) 0.054(3) 0.035(3) 0.002(2) -0.003(2) -0.011(3) N46 0.053(4) 0.053(4) 0.064(4) 0.010(3) -0.017(3) -0.023(3) N47 0.053(4) 0.050(3) 0.066(4) 0.012(3) -0.025(3) -0.021(3) C48 0.044(3) 0.057(4) 0.034(3) 0.017(3) -0.015(3) -0.026(3) C49 0.041(3) 0.056(4) 0.027(3) 0.007(3) 0.004(2) -0.012(3) I50 0.0462(3) 0.0919(4) 0.0568(3) -0.0170(3) -0.0029(2) 0.0141(3) C51 0.060(4) 0.045(4) 0.047(4) 0.017(3) -0.021(3) -0.023(3) C52 0.065(5) 0.048(4) 0.070(5) 0.023(4) -0.034(4) -0.020(4) C53 0.075(5) 0.040(4) 0.082(6) 0.012(4) -0.036(5) -0.017(4) C54 0.077(6) 0.053(4) 0.073(5) 0.028(3) -0.042(4) -0.028(4) C55 0.102(6) 0.055(5) 0.103(7) 0.013(3) -0.050(4) -0.034(3) C56 0.125(9) 0.075(7) 0.170(10) 0.000(6) -0.014(7) -0.060(6) C57 0.177(11) 0.074(6) 0.143(9) -0.009(5) -0.116(9) -0.017(6) C58 0.117(7) 0.081(6) 0.104(8) -0.003(5) -0.043(5) -0.032(4) C59 0.072(6) 0.080(6) 0.065(5) 0.021(5) -0.027(4) -0.045(5) C60 0.059(4) 0.078(5) 0.047(4) 0.015(4) -0.017(3) -0.037(4) C61 0.035(3) 0.033(3) 0.022(3) -0.004(2) 0.001(2) -0.003(2) N62 0.033(2) 0.030(2) 0.027(2) -0.0020(18) 0.0000(18) -0.0048(19) C63 0.034(3) 0.031(3) 0.026(3) -0.002(2) 0.005(2) -0.002(2) C64 0.033(3) 0.037(3) 0.031(3) -0.008(2) 0.006(2) 0.002(2) C65 0.047(3) 0.033(3) 0.025(3) -0.003(2) 0.004(2) 0.001(3) C66 0.033(3) 0.032(3) 0.028(3) -0.001(2) 0.001(2) -0.005(2) C67 0.032(3) 0.033(3) 0.028(3) -0.001(2) 0.001(2) -0.001(2) C68 0.032(3) 0.034(3) 0.040(3) -0.007(2) 0.000(2) -0.004(2) N69 0.028(2) 0.037(3) 0.052(3) -0.011(2) -0.003(2) 0.001(2) C70 0.039(3) 0.040(3) 0.050(4) -0.009(3) -0.002(3) 0.000(3) O71 0.038(3) 0.069(3) 0.075(4) -0.037(3) -0.009(2) 0.005(2) C72 0.038(4) 0.068(5) 0.068(5) -0.035(4) -0.003(3) -0.004(3) N73 0.033(3) 0.055(3) 0.058(4) -0.021(3) -0.004(2) -0.007(2) N74 0.043(3) 0.051(3) 0.054(3) -0.017(3) -0.003(3) 0.000(3) N75 0.045(3) 0.050(3) 0.044(3) -0.009(3) -0.002(2) 0.000(3) C76 0.035(3) 0.047(4) 0.051(4) -0.012(3) -0.011(3) -0.002(3) C77 0.047(4) 0.039(4) 0.063(4) -0.015(3) -0.010(3) -0.006(3) I78 0.1238(6) 0.0460(3) 0.0979(5) -0.0167(3) 0.0062(4) -0.0022(3) C79 0.039(3) 0.051(4) 0.046(4) -0.008(3) -0.009(3) -0.004(3) C80 0.063(5) 0.067(5) 0.071(6) 0.007(4) 0.006(4) 0.008(4) C81 0.093(7) 0.074(6) 0.065(6) 0.019(5) 0.010(5) 0.007(5) C82 0.054(4) 0.067(5) 0.043(3) -0.004(3) -0.001(3) 0.001(3) C83 0.068(5) 0.094(5) 0.042(4) 0.002(3) 0.008(3) -0.005(3) C84 0.072(5) 0.127(8) 0.079(6) 0.023(6) 0.035(4) 0.021(5) C85 0.094(7) 0.166(11) 0.069(5) -0.056(7) 0.025(4) -0.030(7) C86 0.089(7) 0.108(6) 0.064(6) 0.017(5) 0.008(5) -0.019(5) C87 0.060(4) 0.060(4) 0.039(4) -0.009(3) 0.000(3) 0.004(4) C88 0.060(4) 0.053(4) 0.039(4) -0.007(3) 0.000(3) -0.003(3) C89 0.040(3) 0.033(3) 0.059(4) -0.012(3) -0.010(3) 0.002(3) C90 0.035(3) 0.047(4) 0.054(4) -0.012(3) -0.001(3) 0.006(3) C91 0.034(3) 0.056(4) 0.041(3) -0.008(3) 0.003(3) -0.009(3) C92 0.033(3) 0.042(3) 0.040(3) -0.002(3) 0.002(2) -0.005(3) C93 0.030(3) 0.027(3) 0.031(3) 0.001(2) -0.005(2) 0.000(2) N94 0.042(3) 0.031(2) 0.026(2) -0.0054(19) -0.003(2) -0.002(2) C95 0.040(3) 0.033(3) 0.032(3) -0.004(2) -0.002(2) -0.005(2) C96 0.041(3) 0.045(3) 0.028(3) -0.001(2) -0.009(2) -0.006(3) C97 0.039(3) 0.034(3) 0.036(3) 0.001(2) -0.005(2) -0.002(2) C98 0.049(4) 0.043(3) 0.026(3) -0.003(2) -0.006(3) 0.003(3) C99 0.051(4) 0.029(3) 0.034(3) 0.001(2) -0.010(3) 0.001(3) C100 0.044(3) 0.027(3) 0.026(3) -0.002(2) -0.002(2) 0.000(2) C101 0.046(3) 0.027(3) 0.026(3) -0.001(2) 0.002(2) 0.003(2) C102 0.052(4) 0.027(3) 0.028(3) -0.005(2) 0.003(3) 0.000(2) C103 0.064(4) 0.033(3) 0.043(4) -0.013(3) -0.007(3) 0.007(3) C104 0.063(4) 0.042(3) 0.032(3) -0.009(3) -0.009(3) 0.007(3) C105 0.052(4) 0.026(3) 0.027(3) -0.002(2) -0.003(2) 0.004(2) C106 0.057(4) 0.031(3) 0.036(3) -0.005(2) 0.005(3) 0.002(3) C107 0.078(5) 0.026(3) 0.040(4) -0.002(3) 0.000(3) 0.006(3) C108 0.063(5) 0.045(4) 0.052(4) -0.010(3) -0.005(3) 0.009(3) C109 0.055(4) 0.040(4) 0.069(5) -0.021(3) -0.004(4) 0.000(3) C110 0.055(4) 0.034(3) 0.047(4) -0.010(3) 0.002(3) 0.001(3) N111 0.053(3) 0.032(3) 0.073(4) -0.014(3) 0.014(3) -0.008(2) C112 0.064(5) 0.054(4) 0.054(4) -0.018(3) 0.012(4) -0.013(4) O113 0.084(4) 0.059(3) 0.068(4) -0.020(3) 0.028(3) -0.012(3) C114 0.082(6) 0.051(4) 0.052(4) -0.009(3) 0.014(4) -0.020(4) N115 0.060(4) 0.034(3) 0.057(4) -0.009(3) 0.014(3) -0.007(3) N116 0.058(4) 0.042(3) 0.054(4) -0.007(3) 0.002(3) -0.014(3) N117 0.054(3) 0.038(3) 0.052(3) -0.007(2) 0.000(3) -0.010(3) C118 0.050(4) 0.032(3) 0.063(4) -0.007(3) 0.005(3) -0.010(3) C119 0.050(4) 0.030(3) 0.061(4) -0.001(3) 0.006(3) -0.006(3) I120 0.0562(3) 0.0473(3) 0.0759(3) -0.0048(2) 0.0181(2) -0.0048(2) C121 0.052(4) 0.034(3) 0.062(4) -0.009(3) 0.006(3) -0.010(3) C122 0.034(3) 0.048(4) 0.059(4) -0.005(3) -0.003(3) -0.002(3) C123 0.038(4) 0.069(5) 0.061(5) -0.014(4) 0.001(3) 0.001(3) C124 0.048(4) 0.045(4) 0.072(4) -0.012(3) -0.011(3) 0.003(3) C125 0.062(5) 0.095(6) 0.081(6) -0.039(5) -0.022(4) 0.017(4) C126 0.115(7) 0.206(12) 0.126(9) -0.084(10) -0.076(7) 0.082(9) C127 0.259(18) 0.109(6) 0.119(11) -0.066(8) -0.047(11) -0.005(7) C128 0.123(8) 0.295(18) 0.063(5) -0.026(10) -0.013(6) -0.060(11) C129 0.041(4) 0.063(5) 0.091(6) -0.021(4) -0.010(4) -0.011(4) C130 0.044(4) 0.057(5) 0.080(6) -0.011(4) 0.002(4) -0.020(3) O131 0.100(5) 0.096(5) 0.134(6) 0.010(4) -0.007(4) -0.009(4) C132 0.098(7) 0.116(7) 0.100(6) 0.029(5) -0.026(5) -0.021(5) C133 0.123(8) 0.096(7) 0.128(8) 0.009(6) -0.015(6) -0.005(6) C134 0.128(9) 0.116(9) 0.128(8) 0.009(6) 0.001(6) 0.003(7) C135 0.109(8) 0.146(10) 0.135(9) 0.008(6) 0.007(6) -0.023(6) O136 0.083(5) 0.196(9) 0.120(6) 0.003(6) 0.011(5) 0.034(6) C137 0.135(11) 0.195(13) 0.174(9) -0.035(8) 0.025(9) 0.032(9) C138 0.187(14) 0.213(13) 0.202(14) 0.004(11) -0.015(10) -0.011(9) C139 0.155(12) 0.207(12) 0.219(12) 0.054(9) -0.040(10) -0.008(10) C140 0.109(9) 0.205(12) 0.149(8) 0.065(8) -0.033(8) 0.003(9) _refine_ls_extinction_method None _oxford_refine_ls_scale 2.036(9) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag I1 . C2 . 2.084(7) yes C2 . N3 . 1.341(9) yes C2 . C6 . 1.381(10) yes N3 . N4 . 1.348(8) yes N3 . C17 . 1.472(9) yes N4 . N5 . 1.315(9) yes N5 . C6 . 1.355(8) yes C6 . C7 . 1.463(10) yes C7 . C8 . 1.403(10) yes C7 . C16 . 1.393(10) yes C8 . C9 . 1.369(11) yes C8 . H81 . 0.949 no C9 . C10 . 1.400(11) yes C9 . H91 . 0.947 no C10 . C11 . 1.533(11) yes C10 . C15 . 1.401(12) yes C11 . C12 . 1.529(15) yes C11 . C13 . 1.533(13) yes C11 . C14 . 1.528(14) yes C12 . H121 . 0.950 no C12 . H122 . 0.950 no C12 . H123 . 0.950 no C13 . H131 . 0.950 no C13 . H132 . 0.950 no C13 . H133 . 0.950 no C14 . H141 . 0.950 no C14 . H142 . 0.950 no C14 . H143 . 0.950 no C15 . C16 . 1.375(11) yes C15 . H151 . 0.935 no C16 . H161 . 0.939 no C17 . C18 . 1.505(11) yes C17 . H172 . 0.971 no C17 . H171 . 0.960 no C18 . O19 . 1.209(9) yes C18 . N20 . 1.347(9) yes N20 . C21 . 1.415(9) yes N20 . H201 . 0.900 no C21 . C22 . 1.400(9) yes C21 . C26 . 1.396(10) yes C22 . C23 . 1.384(13) yes C22 . H221 . 0.931 no C23 . C24 . 1.378(14) yes C23 . H231 . 0.938 no C24 . C25 . 1.383(11) yes C24 . H241 . 0.929 no C25 . C26 . 1.397(10) yes C25 . H251 . 0.932 no C26 . C27 . 1.489(8) yes C27 . C28 . 1.407(9) yes C27 . C95 . 1.406(8) yes C28 . N29 . 1.366(8) yes C28 . C104 . 1.468(9) yes N29 . Zn30 . 2.070(5) yes N29 . C102 . 1.378(8) yes Zn30 . O31 . 2.162(5) yes Zn30 . N32 . 2.045(5) yes Zn30 . N62 . 2.070(5) yes Zn30 . N94 . 2.058(5) yes O31 . H311 . 0.850 no O31 . H312 . 0.850 no N32 . C33 . 1.366(7) yes N32 . C100 . 1.381(7) yes C33 . C34 . 1.416(8) yes C33 . C98 . 1.447(8) yes C34 . C35 . 1.496(8) yes C34 . C61 . 1.393(8) yes C35 . C36 . 1.397(8) yes C35 . C40 . 1.408(9) yes C36 . C37 . 1.377(9) yes C36 . H361 . 0.908 no C37 . C38 . 1.387(10) yes C37 . H371 . 0.926 no C38 . C39 . 1.384(9) yes C38 . H381 . 0.930 no C39 . C40 . 1.400(8) yes C39 . H391 . 0.910 no C40 . N41 . 1.415(8) yes N41 . C42 . 1.344(8) yes N41 . H411 . 0.900 no C42 . O43 . 1.216(8) yes C42 . C44 . 1.527(8) yes C44 . N45 . 1.446(9) yes C44 . H441 . 0.943 no C44 . H442 . 0.971 no N45 . N46 . 1.343(8) yes N45 . C49 . 1.334(9) yes N46 . N47 . 1.306(9) yes N47 . C48 . 1.371(8) yes C48 . C49 . 1.357(10) yes C48 . C51 . 1.483(9) yes C49 . I50 . 2.063(7) yes C51 . C52 . 1.389(12) yes C51 . C60 . 1.388(10) yes C52 . C53 . 1.391(11) yes C52 . H521 . 0.927 no C53 . C54 . 1.403(12) yes C53 . H531 . 0.955 no C54 . C55 . 1.543(12) yes C54 . C59 . 1.385(14) yes C55 . C56 . 1.491(15) yes C55 . C57 . 1.516(13) yes C55 . C58 . 1.529(17) yes C56 . H561 . 0.950 no C56 . H562 . 0.950 no C56 . H563 . 0.950 no C57 . H571 . 0.950 no C57 . H572 . 0.950 no C57 . H573 . 0.950 no C58 . H581 . 0.950 no C58 . H582 . 0.950 no C58 . H583 . 0.950 no C59 . C60 . 1.388(12) yes C59 . H591 . 0.939 no C60 . H601 . 0.930 no C61 . N62 . 1.359(7) yes C61 . C65 . 1.450(8) yes N62 . C63 . 1.372(7) yes C63 . C64 . 1.465(8) yes C63 . C66 . 1.396(8) yes C64 . C65 . 1.343(8) yes C64 . H641 . 0.939 no C65 . H651 . 0.948 no C66 . C67 . 1.496(8) yes C66 . C93 . 1.408(8) yes C67 . C68 . 1.382(8) yes C67 . C92 . 1.396(8) yes C68 . N69 . 1.424(8) yes C68 . C89 . 1.396(8) yes N69 . C70 . 1.351(8) yes N69 . H691 . 0.900 no C70 . O71 . 1.207(8) yes C70 . C72 . 1.510(9) yes C72 . N73 . 1.465(9) yes C72 . H721 . 0.971 no C72 . H722 . 0.978 no N73 . N74 . 1.349(8) yes N73 . C77 . 1.351(10) yes N74 . N75 . 1.308(8) yes N75 . C76 . 1.372(9) yes C76 . C77 . 1.377(9) yes C76 . C79 . 1.481(10) yes C77 . I78 . 2.062(7) yes C79 . C80 . 1.368(11) yes C79 . C88 . 1.392(10) yes C80 . C81 . 1.391(13) yes C80 . H801 . 0.953 no C81 . C82 . 1.391(12) yes C81 . H811 . 0.928 no C82 . C83 . 1.529(11) yes C82 . C87 . 1.388(11) yes C83 . C84 . 1.537(13) yes C83 . C85 . 1.495(14) yes C83 . C86 . 1.544(14) yes C84 . H841 . 0.950 no C84 . H842 . 0.950 no C84 . H843 . 0.950 no C85 . H851 . 0.950 no C85 . H852 . 0.950 no C85 . H853 . 0.950 no C86 . H861 . 0.950 no C86 . H862 . 0.950 no C86 . H863 . 0.950 no C87 . C88 . 1.391(10) yes C87 . H871 . 0.921 no C88 . H881 . 0.945 no C89 . C90 . 1.391(9) yes C89 . H891 . 0.954 no C90 . C91 . 1.370(10) yes C90 . H901 . 0.925 no C91 . C92 . 1.380(9) yes C91 . H911 . 0.927 no C92 . H921 . 0.883 no C93 . N94 . 1.365(7) yes C93 . C97 . 1.441(8) yes N94 . C95 . 1.358(7) yes C95 . C96 . 1.438(8) yes C96 . C97 . 1.345(9) yes C96 . H961 . 0.918 no C97 . H971 . 0.874 no C98 . C99 . 1.340(9) yes C98 . H981 . 0.916 no C99 . C100 . 1.440(8) yes C99 . H991 . 0.933 no C100 . C101 . 1.401(8) yes C101 . C102 . 1.394(8) yes C101 . C105 . 1.500(8) yes C102 . C103 . 1.443(8) yes C103 . C104 . 1.340(9) yes C103 . H1031 . 0.895 no C104 . H1041 . 0.909 no C105 . C106 . 1.379(8) yes C105 . C110 . 1.408(10) yes C106 . C107 . 1.414(9) yes C106 . H1061 . 0.945 no C107 . C108 . 1.382(11) yes C107 . H1071 . 0.952 no C108 . C109 . 1.371(11) yes C108 . H1081 . 0.893 no C109 . C110 . 1.381(10) yes C109 . H1091 . 0.927 no C110 . N111 . 1.419(8) yes N111 . C112 . 1.331(10) yes N111 . H1111 . 0.900 no C112 . O113 . 1.230(9) yes C112 . C114 . 1.517(10) yes C114 . N115 . 1.453(9) yes C114 . H1142 . 0.979 no C114 . H1141 . 0.965 no N115 . N116 . 1.355(8) yes N115 . C119 . 1.362(10) yes N116 . N117 . 1.327(8) yes N117 . C118 . 1.375(10) yes C118 . C119 . 1.375(10) yes C118 . C121 . 1.471(11) yes C119 . I120 . 2.077(7) yes C121 . C122 . 1.389(10) yes C121 . C130 . 1.394(10) yes C122 . C123 . 1.365(11) yes C122 . H1221 . 0.938 no C123 . C124 . 1.384(11) yes C123 . H1231 . 0.940 no C124 . C125 . 1.541(12) yes C124 . C129 . 1.393(12) yes C125 . C126 . 1.485(13) yes C125 . C127 . 1.483(16) yes C125 . C128 . 1.532(17) yes C126 . H1261 . 0.950 no C126 . H1262 . 0.950 no C126 . H1263 . 0.950 no C127 . H1271 . 0.950 no C127 . H1272 . 0.950 no C127 . H1273 . 0.950 no C128 . H1281 . 0.950 no C128 . H1282 . 0.950 no C128 . H1283 . 0.950 no C129 . C130 . 1.373(12) yes C129 . H1291 . 0.925 no C130 . H1301 . 0.919 no O131 . C132 . 1.414(8) yes O131 . C135 . 1.451(9) yes C132 . C133 . 1.550(9) yes C132 . H1321 . 0.950 no C132 . H1322 . 0.950 no C133 . C134 . 1.524(9) yes C133 . H1331 . 0.950 no C133 . H1332 . 0.950 no C134 . C135 . 1.540(9) yes C134 . H1341 . 0.950 no C134 . H1342 . 0.950 no C135 . H1351 . 0.950 no C135 . H1352 . 0.950 no O136 . C137 . 1.424(9) yes O136 . C140 . 1.461(9) yes C137 . C138 . 1.524(9) yes C137 . H1371 . 0.950 no C137 . H1372 . 0.950 no C138 . C139 . 1.537(9) yes C138 . H1381 . 0.950 no C138 . H1382 . 0.950 no C139 . C140 . 1.513(9) yes C139 . H1391 . 0.950 no C139 . H1392 . 0.950 no C140 . H1401 . 0.950 no C140 . H1402 . 0.950 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag I1 . C2 . N3 . 121.8(5) yes I1 . C2 . C6 . 132.5(5) yes N3 . C2 . C6 . 105.7(6) yes C2 . N3 . N4 . 110.1(6) yes C2 . N3 . C17 . 129.6(6) yes N4 . N3 . C17 . 120.3(6) yes N3 . N4 . N5 . 107.6(5) yes N4 . N5 . C6 . 109.3(6) yes C2 . C6 . N5 . 107.3(6) yes C2 . C6 . C7 . 131.0(6) yes N5 . C6 . C7 . 121.6(6) yes C6 . C7 . C8 . 120.4(6) yes C6 . C7 . C16 . 122.9(7) yes C8 . C7 . C16 . 116.7(7) yes C7 . C8 . C9 . 122.1(7) yes C7 . C8 . H81 . 115.8 no C9 . C8 . H81 . 122.1 no C8 . C9 . C10 . 121.2(8) yes C8 . C9 . H91 . 121.7 no C10 . C9 . H91 . 117.1 no C9 . C10 . C11 . 123.0(8) yes C9 . C10 . C15 . 116.6(7) yes C11 . C10 . C15 . 120.5(7) yes C10 . C11 . C12 . 112.5(8) yes C10 . C11 . C13 . 108.3(7) yes C12 . C11 . C13 . 108.6(10) yes C10 . C11 . C14 . 108.5(9) yes C12 . C11 . C14 . 108.6(9) yes C13 . C11 . C14 . 110.4(10) yes C11 . C12 . H121 . 109.8 no C11 . C12 . H122 . 109.4 no H121 . C12 . H122 . 109.5 no C11 . C12 . H123 . 109.2 no H121 . C12 . H123 . 109.5 no H122 . C12 . H123 . 109.5 no C11 . C13 . H131 . 109.6 no C11 . C13 . H132 . 109.7 no H131 . C13 . H132 . 109.5 no C11 . C13 . H133 . 109.1 no H131 . C13 . H133 . 109.5 no H132 . C13 . H133 . 109.5 no C11 . C14 . H141 . 110.3 no C11 . C14 . H142 . 108.7 no H141 . C14 . H142 . 109.5 no C11 . C14 . H143 . 109.4 no H141 . C14 . H143 . 109.5 no H142 . C14 . H143 . 109.5 no C10 . C15 . C16 . 122.1(7) yes C10 . C15 . H151 . 118.3 no C16 . C15 . H151 . 119.7 no C7 . C16 . C15 . 121.3(8) yes C7 . C16 . H161 . 117.6 no C15 . C16 . H161 . 121.2 no N3 . C17 . C18 . 114.3(6) yes N3 . C17 . H172 . 110.5 no C18 . C17 . H172 . 108.8 no N3 . C17 . H171 . 102.7 no C18 . C17 . H171 . 110.6 no H172 . C17 . H171 . 109.9 no C17 . C18 . O19 . 121.2(7) yes C17 . C18 . N20 . 114.8(6) yes O19 . C18 . N20 . 123.9(8) yes C18 . N20 . C21 . 129.9(6) yes C18 . N20 . H201 . 114.9 no C21 . N20 . H201 . 115.2 no N20 . C21 . C22 . 121.8(7) yes N20 . C21 . C26 . 117.9(5) yes C22 . C21 . C26 . 120.3(7) yes C21 . C22 . C23 . 118.7(8) yes C21 . C22 . H221 . 119.1 no C23 . C22 . H221 . 122.1 no C22 . C23 . C24 . 121.8(7) yes C22 . C23 . H231 . 119.1 no C24 . C23 . H231 . 119.0 no C23 . C24 . C25 . 119.4(8) yes C23 . C24 . H241 . 120.3 no C25 . C24 . H241 . 120.3 no C24 . C25 . C26 . 120.5(8) yes C24 . C25 . H251 . 121.2 no C26 . C25 . H251 . 118.3 no C25 . C26 . C21 . 119.2(6) yes C25 . C26 . C27 . 121.2(6) yes C21 . C26 . C27 . 119.6(6) yes C26 . C27 . C28 . 115.9(5) yes C26 . C27 . C95 . 118.6(5) yes C28 . C27 . C95 . 125.4(5) yes C27 . C28 . N29 . 124.7(5) yes C27 . C28 . C104 . 125.2(5) yes N29 . C28 . C104 . 110.0(5) yes C28 . N29 . Zn30 . 126.6(4) yes C28 . N29 . C102 . 106.2(5) yes Zn30 . N29 . C102 . 126.0(4) yes N29 . Zn30 . O31 . 95.45(19) yes N29 . Zn30 . N32 . 88.81(19) yes O31 . Zn30 . N32 . 96.24(19) yes N29 . Zn30 . N62 . 165.3(2) yes O31 . Zn30 . N62 . 99.20(18) yes N32 . Zn30 . N62 . 89.09(18) yes N29 . Zn30 . N94 . 89.17(19) yes O31 . Zn30 . N94 . 99.53(19) yes N32 . Zn30 . N94 . 164.2(2) yes N62 . Zn30 . N94 . 88.91(18) yes Zn30 . O31 . H311 . 116.5 no Zn30 . O31 . H312 . 124.9 no H311 . O31 . H312 . 86.2 no Zn30 . N32 . C33 . 127.0(4) yes Zn30 . N32 . C100 . 126.3(4) yes C33 . N32 . C100 . 106.2(5) yes N32 . C33 . C34 . 125.2(5) yes N32 . C33 . C98 . 109.6(5) yes C34 . C33 . C98 . 125.1(5) yes C33 . C34 . C35 . 116.5(5) yes C33 . C34 . C61 . 125.6(5) yes C35 . C34 . C61 . 117.8(5) yes C34 . C35 . C36 . 120.4(5) yes C34 . C35 . C40 . 121.5(5) yes C36 . C35 . C40 . 118.1(5) yes C35 . C36 . C37 . 121.3(6) yes C35 . C36 . H361 . 119.5 no C37 . C36 . H361 . 119.1 no C36 . C37 . C38 . 120.0(6) yes C36 . C37 . H371 . 121.4 no C38 . C37 . H371 . 118.6 no C37 . C38 . C39 . 120.5(6) yes C37 . C38 . H381 . 119.9 no C39 . C38 . H381 . 119.7 no C38 . C39 . C40 . 119.6(6) yes C38 . C39 . H391 . 120.7 no C40 . C39 . H391 . 119.7 no C35 . C40 . C39 . 120.5(6) yes C35 . C40 . N41 . 117.3(5) yes C39 . C40 . N41 . 122.1(6) yes C40 . N41 . C42 . 128.5(5) yes C40 . N41 . H411 . 115.8 no C42 . N41 . H411 . 115.7 no N41 . C42 . O43 . 125.0(6) yes N41 . C42 . C44 . 112.4(5) yes O43 . C42 . C44 . 122.7(6) yes C42 . C44 . N45 . 108.9(5) yes C42 . C44 . H441 . 112.5 no N45 . C44 . H441 . 109.4 no C42 . C44 . H442 . 107.5 no N45 . C44 . H442 . 104.2 no H441 . C44 . H442 . 113.9 no C44 . N45 . N46 . 118.7(6) yes C44 . N45 . C49 . 128.7(6) yes N46 . N45 . C49 . 111.2(6) yes N45 . N46 . N47 . 106.9(5) yes N46 . N47 . C48 . 108.8(6) yes N47 . C48 . C49 . 107.9(6) yes N47 . C48 . C51 . 121.1(7) yes C49 . C48 . C51 . 130.9(6) yes C48 . C49 . N45 . 105.2(6) yes C48 . C49 . I50 . 133.3(5) yes N45 . C49 . I50 . 121.5(5) yes C48 . C51 . C52 . 118.9(7) yes C48 . C51 . C60 . 122.9(8) yes C52 . C51 . C60 . 118.2(7) yes C51 . C52 . C53 . 121.8(8) yes C51 . C52 . H521 . 118.4 no C53 . C52 . H521 . 119.8 no C52 . C53 . C54 . 120.2(9) yes C52 . C53 . H531 . 120.7 no C54 . C53 . H531 . 119.0 no C53 . C54 . C55 . 121.8(10) yes C53 . C54 . C59 . 116.9(8) yes C55 . C54 . C59 . 121.3(8) yes C54 . C55 . C56 . 110.2(10) yes C54 . C55 . C57 . 107.0(7) yes C56 . C55 . C57 . 111.6(11) yes C54 . C55 . C58 . 113.4(9) yes C56 . C55 . C58 . 108.0(9) yes C57 . C55 . C58 . 106.7(11) yes C55 . C56 . H561 . 110.4 no C55 . C56 . H562 . 108.7 no H561 . C56 . H562 . 109.5 no C55 . C56 . H563 . 109.3 no H561 . C56 . H563 . 109.5 no H562 . C56 . H563 . 109.5 no C55 . C57 . H571 . 110.2 no C55 . C57 . H572 . 108.7 no H571 . C57 . H572 . 109.5 no C55 . C57 . H573 . 109.4 no H571 . C57 . H573 . 109.5 no H572 . C57 . H573 . 109.5 no C55 . C58 . H581 . 110.1 no C55 . C58 . H582 . 108.8 no H581 . C58 . H582 . 109.5 no C55 . C58 . H583 . 109.5 no H581 . C58 . H583 . 109.5 no H582 . C58 . H583 . 109.5 no C54 . C59 . C60 . 122.9(8) yes C54 . C59 . H591 . 120.6 no C60 . C59 . H591 . 116.5 no C51 . C60 . C59 . 119.7(9) yes C51 . C60 . H601 . 119.7 no C59 . C60 . H601 . 120.6 no C34 . C61 . N62 . 125.6(5) yes C34 . C61 . C65 . 124.3(5) yes N62 . C61 . C65 . 110.1(5) yes C61 . N62 . Zn30 . 126.8(4) yes C61 . N62 . C63 . 106.9(5) yes Zn30 . N62 . C63 . 126.3(4) yes N62 . C63 . C64 . 109.0(5) yes N62 . C63 . C66 . 126.4(5) yes C64 . C63 . C66 . 124.5(5) yes C63 . C64 . C65 . 106.9(5) yes C63 . C64 . H641 . 126.6 no C65 . C64 . H641 . 126.5 no C61 . C65 . C64 . 107.0(5) yes C61 . C65 . H651 . 128.4 no C64 . C65 . H651 . 124.6 no C63 . C66 . C67 . 118.6(5) yes C63 . C66 . C93 . 124.5(5) yes C67 . C66 . C93 . 116.7(5) yes C66 . C67 . C68 . 123.6(5) yes C66 . C67 . C92 . 118.8(5) yes C68 . C67 . C92 . 117.6(5) yes C67 . C68 . N69 . 119.7(5) yes C67 . C68 . C89 . 120.6(6) yes N69 . C68 . C89 . 119.7(5) yes C68 . N69 . C70 . 122.5(5) yes C68 . N69 . H691 . 118.8 no C70 . N69 . H691 . 118.8 no N69 . C70 . O71 . 125.3(6) yes N69 . C70 . C72 . 117.6(6) yes O71 . C70 . C72 . 117.0(6) yes C70 . C72 . N73 . 115.4(6) yes C70 . C72 . H721 . 107.3 no N73 . C72 . H721 . 110.5 no C70 . C72 . H722 . 107.4 no N73 . C72 . H722 . 107.8 no H721 . C72 . H722 . 108.2 no C72 . N73 . N74 . 119.3(6) yes C72 . N73 . C77 . 130.4(7) yes N74 . N73 . C77 . 110.2(6) yes N73 . N74 . N75 . 107.4(6) yes N74 . N75 . C76 . 109.7(6) yes N75 . C76 . C77 . 106.9(6) yes N75 . C76 . C79 . 120.1(6) yes C77 . C76 . C79 . 133.0(7) yes C76 . C77 . N73 . 105.7(6) yes C76 . C77 . I78 . 132.8(6) yes N73 . C77 . I78 . 121.3(5) yes C76 . C79 . C80 . 123.0(7) yes C76 . C79 . C88 . 119.1(6) yes C80 . C79 . C88 . 117.9(7) yes C79 . C80 . C81 . 120.8(8) yes C79 . C80 . H801 . 119.2 no C81 . C80 . H801 . 120.0 no C80 . C81 . C82 . 122.1(8) yes C80 . C81 . H811 . 120.2 no C82 . C81 . H811 . 117.7 no C81 . C82 . C83 . 122.1(8) yes C81 . C82 . C87 . 116.6(7) yes C83 . C82 . C87 . 121.1(7) yes C82 . C83 . C84 . 110.1(7) yes C82 . C83 . C85 . 108.0(8) yes C84 . C83 . C85 . 112.4(10) yes C82 . C83 . C86 . 110.0(8) yes C84 . C83 . C86 . 106.2(9) yes C85 . C83 . C86 . 110.1(9) yes C83 . C84 . H841 . 110.7 no C83 . C84 . H842 . 109.3 no H841 . C84 . H842 . 109.5 no C83 . C84 . H843 . 108.4 no H841 . C84 . H843 . 109.5 no H842 . C84 . H843 . 109.5 no C83 . C85 . H851 . 110.3 no C83 . C85 . H852 . 109.1 no H851 . C85 . H852 . 109.5 no C83 . C85 . H853 . 109.0 no H851 . C85 . H853 . 109.5 no H852 . C85 . H853 . 109.5 no C83 . C86 . H861 . 109.9 no C83 . C86 . H862 . 109.1 no H861 . C86 . H862 . 109.5 no C83 . C86 . H863 . 109.5 no H861 . C86 . H863 . 109.5 no H862 . C86 . H863 . 109.5 no C82 . C87 . C88 . 121.2(7) yes C82 . C87 . H871 . 119.6 no C88 . C87 . H871 . 119.2 no C79 . C88 . C87 . 121.3(7) yes C79 . C88 . H881 . 121.6 no C87 . C88 . H881 . 117.1 no C68 . C89 . C90 . 120.4(6) yes C68 . C89 . H891 . 120.9 no C90 . C89 . H891 . 118.7 no C89 . C90 . C91 . 119.4(6) yes C89 . C90 . H901 . 120.3 no C91 . C90 . H901 . 120.2 no C90 . C91 . C92 . 119.8(6) yes C90 . C91 . H911 . 122.4 no C92 . C91 . H911 . 117.7 no C67 . C92 . C91 . 122.1(6) yes C67 . C92 . H921 . 121.9 no C91 . C92 . H921 . 116.0 no C66 . C93 . N94 . 126.3(5) yes C66 . C93 . C97 . 124.7(5) yes N94 . C93 . C97 . 109.0(5) yes C93 . N94 . Zn30 . 126.6(4) yes C93 . N94 . C95 . 107.3(5) yes Zn30 . N94 . C95 . 125.6(4) yes C27 . C95 . N94 . 126.6(6) yes C27 . C95 . C96 . 123.9(5) yes N94 . C95 . C96 . 109.5(5) yes C95 . C96 . C97 . 107.0(5) yes C95 . C96 . H961 . 130.1 no C97 . C96 . H961 . 122.9 no C93 . C97 . C96 . 107.2(5) yes C93 . C97 . H971 . 129.5 no C96 . C97 . H971 . 123.2 no C33 . C98 . C99 . 107.4(5) yes C33 . C98 . H981 . 131.4 no C99 . C98 . H981 . 121.3 no C98 . C99 . C100 . 107.2(5) yes C98 . C99 . H991 . 126.7 no C100 . C99 . H991 . 126.1 no C99 . C100 . N32 . 109.6(5) yes C99 . C100 . C101 . 125.0(5) yes N32 . C100 . C101 . 125.4(5) yes C100 . C101 . C102 . 125.8(5) yes C100 . C101 . C105 . 116.6(5) yes C102 . C101 . C105 . 117.5(5) yes C101 . C102 . N29 . 125.1(5) yes C101 . C102 . C103 . 125.3(6) yes N29 . C102 . C103 . 109.7(5) yes C102 . C103 . C104 . 108.0(6) yes C102 . C103 . H1031 . 124.8 no C104 . C103 . H1031 . 127.2 no C28 . C104 . C103 . 106.1(6) yes C28 . C104 . H1041 . 123.9 no C103 . C104 . H1041 . 129.9 no C101 . C105 . C106 . 123.3(6) yes C101 . C105 . C110 . 118.7(5) yes C106 . C105 . C110 . 118.0(6) yes C105 . C106 . C107 . 120.2(7) yes C105 . C106 . H1061 . 115.8 no C107 . C106 . H1061 . 124.0 no C106 . C107 . C108 . 120.0(6) yes C106 . C107 . H1071 . 121.4 no C108 . C107 . H1071 . 118.7 no C107 . C108 . C109 . 120.6(7) yes C107 . C108 . H1081 . 120.5 no C109 . C108 . H1081 . 118.8 no C108 . C109 . C110 . 119.3(7) yes C108 . C109 . H1091 . 121.7 no C110 . C109 . H1091 . 119.0 no C105 . C110 . C109 . 121.9(6) yes C105 . C110 . N111 . 118.2(6) yes C109 . C110 . N111 . 119.9(7) yes C110 . N111 . C112 . 127.8(6) yes C110 . N111 . H1111 . 116.0 no C112 . N111 . H1111 . 116.2 no N111 . C112 . O113 . 126.0(7) yes N111 . C112 . C114 . 114.3(6) yes O113 . C112 . C114 . 119.7(7) yes C112 . C114 . N115 . 112.9(6) yes C112 . C114 . H1142 . 105.8 no N115 . C114 . H1142 . 110.4 no C112 . C114 . H1141 . 106.9 no N115 . C114 . H1141 . 110.6 no H1142 . C114 . H1141 . 110.0 no C114 . N115 . N116 . 121.3(7) yes C114 . N115 . C119 . 127.7(7) yes N116 . N115 . C119 . 111.0(6) yes N115 . N116 . N117 . 106.7(6) yes N116 . N117 . C118 . 109.3(6) yes N117 . C118 . C119 . 108.0(7) yes N117 . C118 . C121 . 122.0(6) yes C119 . C118 . C121 . 130.0(7) yes C118 . C119 . N115 . 105.0(6) yes C118 . C119 . I120 . 131.5(6) yes N115 . C119 . I120 . 122.5(5) yes C118 . C121 . C122 . 120.9(7) yes C118 . C121 . C130 . 121.6(7) yes C122 . C121 . C130 . 117.5(7) yes C121 . C122 . C123 . 121.2(7) yes C121 . C122 . H1221 . 121.0 no C123 . C122 . H1221 . 117.7 no C122 . C123 . C124 . 121.7(7) yes C122 . C123 . H1231 . 119.9 no C124 . C123 . H1231 . 118.4 no C123 . C124 . C125 . 120.6(8) yes C123 . C124 . C129 . 117.3(8) yes C125 . C124 . C129 . 122.2(7) yes C124 . C125 . C126 . 110.3(8) yes C124 . C125 . C127 . 109.7(10) yes C126 . C125 . C127 . 109.0(12) yes C124 . C125 . C128 . 113.6(9) yes C126 . C125 . C128 . 107.6(13) yes C127 . C125 . C128 . 106.5(12) yes C125 . C126 . H1261 . 109.7 no C125 . C126 . H1262 . 108.5 no H1261 . C126 . H1262 . 109.5 no C125 . C126 . H1263 . 110.2 no H1261 . C126 . H1263 . 109.5 no H1262 . C126 . H1263 . 109.5 no C125 . C127 . H1271 . 110.3 no C125 . C127 . H1272 . 107.9 no H1271 . C127 . H1272 . 109.5 no C125 . C127 . H1273 . 110.1 no H1271 . C127 . H1273 . 109.5 no H1272 . C127 . H1273 . 109.5 no C125 . C128 . H1281 . 110.0 no C125 . C128 . H1282 . 107.5 no H1281 . C128 . H1282 . 109.5 no C125 . C128 . H1283 . 110.8 no H1281 . C128 . H1283 . 109.5 no H1282 . C128 . H1283 . 109.5 no C124 . C129 . C130 . 121.4(7) yes C124 . C129 . H1291 . 117.9 no C130 . C129 . H1291 . 120.7 no C121 . C130 . C129 . 120.8(7) yes C121 . C130 . H1301 . 119.5 no C129 . C130 . H1301 . 119.6 no C132 . O131 . C135 . 106.3(10) yes O131 . C132 . C133 . 105.7(10) yes O131 . C132 . H1321 . 109.6 no C133 . C132 . H1321 . 110.7 no O131 . C132 . H1322 . 111.0 no C133 . C132 . H1322 . 110.4 no H1321 . C132 . H1322 . 109.5 no C132 . C133 . C134 . 107.8(11) yes C132 . C133 . H1331 . 109.9 no C134 . C133 . H1331 . 108.8 no C132 . C133 . H1332 . 110.3 no C134 . C133 . H1332 . 110.5 no H1331 . C133 . H1332 . 109.5 no C133 . C134 . C135 . 100.9(11) yes C133 . C134 . H1341 . 112.4 no C135 . C134 . H1341 . 111.0 no C133 . C134 . H1342 . 110.7 no C135 . C134 . H1342 . 112.1 no H1341 . C134 . H1342 . 109.5 no C134 . C135 . O131 . 108.8(11) yes C134 . C135 . H1351 . 110.0 no O131 . C135 . H1351 . 110.1 no C134 . C135 . H1352 . 109.4 no O131 . C135 . H1352 . 109.0 no H1351 . C135 . H1352 . 109.5 no C137 . O136 . C140 . 130.7(15) yes O136 . C137 . C138 . 90.0(15) yes O136 . C137 . H1371 . 115.4 no C138 . C137 . H1371 . 112.4 no O136 . C137 . H1372 . 114.3 no C138 . C137 . H1372 . 114.3 no H1371 . C137 . H1372 . 109.5 no C137 . C138 . C139 . 106.0(18) yes C137 . C138 . H1381 . 110.0 no C139 . C138 . H1381 . 107.0 no C137 . C138 . H1382 . 111.1 no C139 . C138 . H1382 . 113.1 no H1381 . C138 . H1382 . 109.5 no C138 . C139 . C140 . 111.8(17) yes C138 . C139 . H1391 . 112.7 no C140 . C139 . H1391 . 110.9 no C138 . C139 . H1392 . 106.9 no C140 . C139 . H1392 . 104.7 no H1391 . C139 . H1392 . 109.5 no C139 . C140 . O136 . 89.5(13) yes C139 . C140 . H1401 . 111.8 no O136 . C140 . H1401 . 113.1 no C139 . C140 . H1402 . 118.0 no O136 . C140 . H1402 . 113.9 no H1401 . C140 . H1402 . 109.5 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_site_symmetry_D _geom_hbond_atom_site_label_H _geom_hbond_site_symmetry_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_angle_DHA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_publ_flag C44 . H442 . N74 . 171 0.97 2.59 3.551(12) yes C39 . H391 . O43 . 121 0.91 2.31 2.889(12) yes C114 . H1141 . O131 1_465 145 0.97 2.52 3.355(12) yes C17 . H171 . O131 1_465 139 0.96 2.52 3.308(12) yes N111 . H1111 . C100 . 127 0.90 2.56 3.185(12) yes N20 . H201 . N4 . 137 0.90 2.43 3.150(12) yes N20 . H201 . C95 . 131 0.90 2.52 3.184(12) yes N69 . H691 . N74 . 121 0.90 2.56 3.114(12) yes O31 . H311 . N116 . 180 0.85 2.23 3.082(12) yes O31 . H312 . N75 . 180 0.85 2.15 3.003(12) yes _database_code_depnum_ccdc_archive 'CCDC 953393'