# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? #looking for refcif _publ_contact_author_name 'Euan Brechin' _publ_requested_coeditor_name A.Prescimone@ed.ac.uk _publ_author_name 'Euan Brechin' _publ_contact_author_email ebrechin@staffmail.ed.ac.uk data_eb0197 _database_code_depnum_ccdc_archive 'CCDC 829874' #TrackingRef '- Mn2Zn2.cif' _audit_creation_date 11-04-22 _audit_creation_method CRYSTALS_ver_14.05 _oxford_structure_analysis_title 'eb0197 in P-1' _chemical_name_systematic ? _chemical_melting_point ? _chemical_compound_source 'Ross Inglis' _exptl_crystal_recrystallization_method ; Slow evaporation of a MeCN solution ; _publ_section_exptl_refinement ; The H atoms were all positioned geometrically. U~iso~(H) (in the range 1.2 times U~eq~ of the parent atom), the positions were refined with riding constraints. Some of the MeCN solvent molecules are disordered, had to be refined isotropically. some distance and angles restrained had to be used as well. see the bottom part of the file for the full list of the applied restraints. #-------------------------------------------------------------- CHECKCIF OUTPUT: #-------------------------------------------------------------- 302_ALERT_4_B Note: Anion/Solvent Disorder ................... 27.00 Perc. Some of the MeCN solvent molecules are disordered, had to be refined isotropically. some distance and angles restrained had to be used as well. 042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? Formulae have been rearranged to have more chemical meaning. 077_ALERT_4_G Unitcell contains non-integer number of atoms .. ? Some of the solvent molecules are not fully occupied. 911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 7 912_ALERT_4_C Missing # of FCF Reflections Above STh/L= 0.600 234 INTENSITY STATISTICS FOR DATASET # 1 eb0197.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) Rsigma Inf - 2.18 433 433 100.0 5.56 73.1 75.56 0.0274 0.0099 2.18 - 1.74 445 445 100.0 5.45 39.0 56.84 0.0295 0.0130 1.74 - 1.52 427 427 100.0 4.71 28.4 40.76 0.0315 0.0174 1.52 - 1.38 460 460 100.0 5.22 21.4 38.92 0.0352 0.0192 1.38 - 1.28 441 441 100.0 7.39 18.0 45.24 0.0353 0.0145 1.28 - 1.20 463 463 100.0 6.89 13.6 38.09 0.0415 0.0176 1.20 - 1.14 449 449 100.0 5.34 12.4 34.96 0.0359 0.0196 1.14 - 1.09 450 450 100.0 4.54 10.0 30.36 0.0338 0.0233 1.09 - 1.05 440 440 100.0 4.27 9.0 28.15 0.0344 0.0253 1.05 - 1.01 481 481 100.0 4.22 8.6 27.04 0.0357 0.0256 1.01 - 0.98 447 447 100.0 3.59 8.1 24.77 0.0347 0.0285 0.98 - 0.95 478 478 100.0 3.10 7.0 22.40 0.0328 0.0319 0.95 - 0.92 579 579 100.0 2.96 5.8 20.36 0.0358 0.0346 0.92 - 0.89 596 596 100.0 2.77 5.1 19.86 0.0378 0.0368 0.89 - 0.87 493 494 99.8 2.67 4.3 19.05 0.0405 0.0387 0.87 - 0.85 519 522 99.4 2.35 3.7 17.69 0.0413 0.0407 0.85 - 0.83 525 553 94.9 2.01 3.2 16.59 0.0458 0.0429 0.83 - 0.80 368 577 63.8 1.03 2.8 14.67 0.0516 0.0494 #----------------------------------------------------------------------------- 0.90 - 0.80 2309 2550 90.5 2.09 3.9 17.64 0.0412 0.0407 Inf - 0.80 8494 8735 97.2 3.98 14.5 31.05 0.0326 0.0187 Merged [A], lowest resolution = 12.67 Angstroms, 1279 outliers downweighted 795_ALERT_4_B C-Atom in CIF Coordinate List out of Sequence .. C1 062_ALERT_4_G Rescale T(min) & T(max) by ..................... 0.76 244_ALERT_4_G Low 'Solvent' Ueq as Compared to Neighbors of C1 244_ALERT_4_G Low 'Solvent' Ueq as Compared to Neighbors of C3 244_ALERT_4_G Low 'Solvent' Ueq as Compared to Neighbors of C63 432_ALERT_2_G Short Inter X...Y Contact O29 .. C4 .. 2.96 Ang. 764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) . 1.01 Ratio 797_ALERT_4_G N-Atom in CIF Coordinate List out of Sequence .. N3 No action taken here. ; #end of refcif _cell_length_a 13.0797(4) _cell_length_b 13.1844(6) _cell_length_c 14.1897(6) _cell_angle_alpha 65.129(4) _cell_angle_beta 75.544(3) _cell_angle_gamma 83.928(3) _cell_volume 2149.75(17) _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' Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Mn -0.5299 2.8052 11.2819 5.3409 7.3573 0.3432 3.0193 17.8674 2.2441 83.7543 1.0896 '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' _cell_formula_units_Z 1 # Given Formula = C100 N10 O10 Zn4 # Dc = 1.36 Fooo = 967.20 Mu = 18.10 M = 881.34 # Found Formula = C97.20 H80.80 Mn2 N11.60 O14 Zn2 # Dc = 1.45 FOOO = 967.20 Mu = 35.74 M = 938.00 _chemical_formula_sum 'C97.20 H80.80 Mn2 N11.60 O14 Zn2' _chemical_formula_moiety '[Mn2Zn2(Ph-SaOH)4(Ph-SaO)2(hmp)2].3.6MeCN' _chemical_formula_weight 1875.99 _cell_measurement_temperature 100.0 _cell_measurement_reflns_used 23461 _cell_measurement_theta_min 3.4867 _cell_measurement_theta_max 73.8891 _exptl_crystal_description block _exptl_crystal_colour black _exptl_crystal_size_min 0.078 _exptl_crystal_size_mid 0.087 _exptl_crystal_size_max 0.211 _exptl_crystal_density_diffrn 1.449 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 967.200 _exptl_absorpt_coefficient_mu 3.574 # Sheldrick geometric approximatio 0.73 0.76 _exptl_absorpt_correction_T_min 0.83120 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) (compiled Oct 25 2010,18:11:34) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _diffrn_ambient_temperature 100.0 _diffrn_radiation_wavelength 1.5418 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_source 'SuperNova (Cu) X-ray Source' _diffrn_radiation_monochromator mirror _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas' _diffrn_detector_area_resol_mean 10.3147 _diffrn_measurement_method \w # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) (compiled Oct 25 2010,18:11:34) ; _computing_cell_refinement ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) (compiled Oct 25 2010,18:11:34) ; _computing_data_reduction ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) (compiled Oct 25 2010,18:11:34) ; _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time . _diffrn_standards_interval_count . _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_reflns_number 34750 _reflns_number_total 8494 _diffrn_reflns_av_R_equivalents 0.0324 _diffrn_reflns_av_sigmaI/netI 0.0617 # Number of reflections without Friedels Law is 0 # Number of reflections with Friedels Law is 8494 # Theoretical number of reflections is about 17471 _diffrn_reflns_theta_min 3.490 _diffrn_reflns_theta_max 74.054 _diffrn_measured_fraction_theta_max 0.972 _diffrn_reflns_theta_full 69.611 _diffrn_measured_fraction_theta_full 0.995 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _reflns_limit_h_min -15 _reflns_limit_h_max 16 _reflns_limit_k_min -14 _reflns_limit_k_max 16 _reflns_limit_l_min 0 _reflns_limit_l_max 17 _oxford_diffrn_Wilson_B_factor 2.00 _oxford_diffrn_Wilson_scale 0.06 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -0.58 _refine_diff_density_max 0.72 # 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>2.0\s(I) _refine_ls_number_reflns 8084 _refine_ls_number_restraints 5 _refine_ls_number_parameters 574 _oxford_refine_ls_R_factor_ref 0.0423 _refine_ls_wR_factor_ref 0.0432 _refine_ls_goodness_of_fit_ref 1.1292 _refine_ls_shift/su_max 0.0018351 _refine_ls_shift/su_mean 3.9349730 # The values computed from all data _oxford_reflns_number_all 8494 _refine_ls_R_factor_all 0.0443 _refine_ls_wR_factor_all 0.0437 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 8084 _refine_ls_R_factor_gt 0.0423 _refine_ls_wR_factor_gt 0.0432 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration . _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_hydrogen_treatment none # 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: 18.5 15.9 18.1 8.32 1.80 ; # Insert your own references if required - in alphabetical order _publ_section_references ; User-defined data collection reference User defined data reduction User defined cell refinement Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M.C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435. Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. Watkin D.J. (1994). Acta Cryst, A50, 411-437. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical Crystallography Laboratory, Oxford, UK. ; # 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 Zn1 Zn 0.966522(14) 0.676139(14) -0.184885(14) 0.0227 1.0000 Uani . . . . . . . Mn1 Mn 0.845105(16) 0.467038(17) 0.047081(16) 0.0191 1.0000 Uani . . . . . . . O2 O 0.87511(8) 0.53399(8) -0.10414(8) 0.0232 1.0000 Uani . . . . . . . O4 O 0.98953(7) 0.36756(8) 0.04556(7) 0.0213 1.0000 Uani . . . . . . . O15 O 1.16180(8) 0.59553(8) -0.19826(8) 0.0245 1.0000 Uani . . . . . . . O20 O 0.75895(8) 0.35479(8) 0.06035(8) 0.0274 1.0000 Uani . . . . . . . O29 O 0.69231(9) 0.67831(9) 0.01239(9) 0.0344 1.0000 Uani . . . . . . . O43 O 0.84269(8) 0.77253(9) -0.16503(9) 0.0308 1.0000 Uani . . . . . . . O48 O 1.16463(9) 0.81224(10) -0.30466(10) 0.0363 1.0000 Uani . . . . . . . N5 N 1.07322(8) 0.40630(9) -0.04053(9) 0.0205 1.0000 Uani . . . . . . . N28 N 0.69278(10) 0.56163(11) 0.05248(10) 0.0287 1.0000 Uani . . . . . . . N38 N 0.95363(10) 0.63341(10) -0.30838(9) 0.0249 1.0000 Uani . . . . . . . N47 N 1.05502(9) 0.82326(10) -0.27350(10) 0.0253 1.0000 Uani . . . . . . . N62 N 0.51510(18) 0.2386(2) 0.5459(2) 0.0767 1.0000 Uani . . . . . . . C6 C 1.08370(10) 0.36996(11) -0.11439(11) 0.0221 1.0000 Uani . . . . . . . C7 C 1.01357(11) 0.28367(11) -0.10550(11) 0.0242 1.0000 Uani . . . . . . . C8 C 0.97682(12) 0.29814(13) -0.19472(12) 0.0285 1.0000 Uani . . . . . . . C9 C 0.91274(13) 0.21821(15) -0.18993(14) 0.0353 1.0000 Uani . . . . . . . C10 C 0.88507(14) 0.12288(15) -0.09714(15) 0.0389 1.0000 Uani . . . . . . . C11 C 0.92073(15) 0.10804(14) -0.00885(14) 0.0384 1.0000 Uani . . . . . . . C12 C 0.98495(13) 0.18704(12) -0.01161(13) 0.0308 1.0000 Uani . . . . . . . C13 C 1.16671(10) 0.41955(12) -0.21334(11) 0.0236 1.0000 Uani . . . . . . . C14 C 1.19878(11) 0.53177(12) -0.25298(11) 0.0248 1.0000 Uani . . . . . . . C16 C 1.27023(12) 0.57887(13) -0.35171(12) 0.0296 1.0000 Uani . . . . . . . C17 C 1.31230(12) 0.51546(14) -0.40933(12) 0.0329 1.0000 Uani . . . . . . . C18 C 1.28361(12) 0.40374(14) -0.36936(13) 0.0314 1.0000 Uani . . . . . . . C19 C 1.21166(11) 0.35693(13) -0.27285(12) 0.0278 1.0000 Uani . . . . . . . C21 C 0.66711(12) 0.32167(13) 0.12973(12) 0.0292 1.0000 Uani . . . . . . . C22 C 0.64273(14) 0.20779(15) 0.16972(14) 0.0368 1.0000 Uani . . . . . . . C23 C 0.54508(16) 0.16619(17) 0.23496(16) 0.0476 1.0000 Uani . . . . . . . C24 C 0.47068(16) 0.2371(2) 0.26374(17) 0.0533 1.0000 Uani . . . . . . . C25 C 0.49364(13) 0.34821(17) 0.22726(15) 0.0426 1.0000 Uani . . . . . . . C26 C 0.59106(12) 0.39487(14) 0.15901(12) 0.0313 1.0000 Uani . . . . . . . C27 C 0.60478(11) 0.51677(14) 0.11545(12) 0.0290 1.0000 Uani . . . . . . . C30 C 0.51646(11) 0.58955(14) 0.14207(13) 0.0323 1.0000 Uani . . . . . . . C31 C 0.44699(13) 0.63918(15) 0.07620(14) 0.0360 1.0000 Uani . . . . . . . C32 C 0.36841(14) 0.70984(15) 0.09929(15) 0.0380 1.0000 Uani . . . . . . . C33 C 0.35952(13) 0.73255(16) 0.18784(15) 0.0396 1.0000 Uani . . . . . . . C34 C 0.42915(16) 0.6830(2) 0.25377(17) 0.0495 1.0000 Uani . . . . . . . C35 C 0.50743(15) 0.6121(2) 0.23083(16) 0.0481 1.0000 Uani . . . . . . . C36 C 0.81285(11) 0.52096(12) -0.16492(11) 0.0261 1.0000 Uani . . . . . . . C37 C 0.87054(11) 0.56693(11) -0.28116(11) 0.0248 1.0000 Uani . . . . . . . C39 C 1.01072(13) 0.67311(12) -0.40968(12) 0.0294 1.0000 Uani . . . . . . . C40 C 0.98669(15) 0.64856(13) -0.48648(13) 0.0358 1.0000 Uani . . . . . . . C41 C 0.89816(15) 0.58295(13) -0.45938(13) 0.0353 1.0000 Uani . . . . . . . C42 C 0.84020(13) 0.54078(13) -0.35546(13) 0.0313 1.0000 Uani . . . . . . . C44 C 0.82840(13) 0.87886(13) -0.22116(12) 0.0295 1.0000 Uani . . . . . . . C45 C 0.91110(12) 0.95611(12) -0.28917(12) 0.0286 1.0000 Uani . . . . . . . C46 C 1.02394(12) 0.92598(12) -0.30801(12) 0.0276 1.0000 Uani . . . . . . . C49 C 1.10594(12) 1.01622(12) -0.37105(13) 0.0300 1.0000 Uani . . . . . . . C50 C 1.12569(12) 1.06664(13) -0.48146(13) 0.0317 1.0000 Uani . . . . . . . C51 C 1.20392(13) 1.14769(14) -0.53967(14) 0.0357 1.0000 Uani . . . . . . . C52 C 1.26340(13) 1.17756(14) -0.48717(15) 0.0371 1.0000 Uani . . . . . . . C53 C 1.24470(15) 1.12692(15) -0.37724(15) 0.0415 1.0000 Uani . . . . . . . C54 C 1.16548(15) 1.04646(15) -0.31883(14) 0.0387 1.0000 Uani . . . . . . . C55 C 0.88390(13) 1.06856(13) -0.34427(13) 0.0331 1.0000 Uani . . . . . . . C56 C 0.78179(14) 1.10620(14) -0.33710(14) 0.0373 1.0000 Uani . . . . . . . C57 C 0.70003(14) 1.03081(15) -0.27118(15) 0.0391 1.0000 Uani . . . . . . . C58 C 0.72339(13) 0.92027(14) -0.21432(14) 0.0356 1.0000 Uani . . . . . . . C63 C 0.55830(16) 0.1713(2) 0.52110(18) 0.0512 1.0000 Uani . . . . . . . C64 C 0.61540(19) 0.0885(2) 0.48858(19) 0.0575 1.0000 Uani . . . . . . . N3 N 0.7053(5) 0.9338(5) 0.1392(5) 0.0838(14) 0.5000 Uiso D . . . 2 . . C1 C 0.6490(4) 0.9259(3) 0.0962(4) 0.0455(9) 0.5000 Uiso D . . . 2 . . C2 C 0.5794(4) 0.9165(5) 0.0365(4) 0.0640(11) 0.5000 Uiso D . . . 2 . . N1 N 0.5827(7) 0.9463(7) 0.2023(7) 0.078(2) 0.3000 Uiso D . . . 1 . . C3 C 0.6168(6) 0.9176(6) 0.1384(6) 0.0451(14) 0.3000 Uiso D . . . 1 . . C4 C 0.6530(9) 0.8801(10) 0.0585(9) 0.085(3) 0.3000 Uiso D . . . 1 . . H81 H 0.9959 0.3631 -0.2590 0.0348 1.0000 Uiso R . . . . . . H91 H 0.8878 0.2288 -0.2509 0.0421 1.0000 Uiso R . . . . . . H101 H 0.8414 0.0680 -0.0944 0.0471 1.0000 Uiso R . . . . . . H111 H 0.9012 0.0427 0.0550 0.0454 1.0000 Uiso R . . . . . . H121 H 1.0093 0.1759 0.0498 0.0369 1.0000 Uiso R . . . . . . H161 H 1.2905 0.6549 -0.3793 0.0350 1.0000 Uiso R . . . . . . H171 H 1.3602 0.5485 -0.4766 0.0394 1.0000 Uiso R . . . . . . H181 H 1.3136 0.3599 -0.4081 0.0373 1.0000 Uiso R . . . . . . H191 H 1.1922 0.2808 -0.2461 0.0337 1.0000 Uiso R . . . . . . H221 H 0.6942 0.1584 0.1519 0.0444 1.0000 Uiso R . . . . . . H231 H 0.5291 0.0893 0.2596 0.0568 1.0000 Uiso R . . . . . . H241 H 0.4038 0.2087 0.3087 0.0640 1.0000 Uiso R . . . . . . H251 H 0.4423 0.3953 0.2491 0.0506 1.0000 Uiso R . . . . . . H311 H 0.4535 0.6250 0.0146 0.0427 1.0000 Uiso R . . . . . . H321 H 0.3207 0.7432 0.0539 0.0463 1.0000 Uiso R . . . . . . H331 H 0.3055 0.7809 0.2037 0.0476 1.0000 Uiso R . . . . . . H341 H 0.4237 0.6984 0.3145 0.0593 1.0000 Uiso R . . . . . . H351 H 0.5551 0.5785 0.2763 0.0574 1.0000 Uiso R . . . . . . H361 H 0.7482 0.5602 -0.1573 0.0314 1.0000 Uiso R . . . . . . H362 H 0.7986 0.4438 -0.1410 0.0314 1.0000 Uiso R . . . . . . H391 H 1.0697 0.7197 -0.4286 0.0350 1.0000 Uiso R . . . . . . H401 H 1.0296 0.6754 -0.5568 0.0429 1.0000 Uiso R . . . . . . H411 H 0.8780 0.5677 -0.5119 0.0429 1.0000 Uiso R . . . . . . H421 H 0.7805 0.4947 -0.3350 0.0370 1.0000 Uiso R . . . . . . H501 H 1.0856 1.0456 -0.5177 0.0389 1.0000 Uiso R . . . . . . H511 H 1.2165 1.1826 -0.6153 0.0433 1.0000 Uiso R . . . . . . H521 H 1.3169 1.2328 -0.5267 0.0446 1.0000 Uiso R . . . . . . H531 H 1.2858 1.1470 -0.3412 0.0501 1.0000 Uiso R . . . . . . H541 H 1.1527 1.0120 -0.2432 0.0463 1.0000 Uiso R . . . . . . H551 H 0.9391 1.1207 -0.3885 0.0400 1.0000 Uiso R . . . . . . H561 H 0.7668 1.1825 -0.3764 0.0449 1.0000 Uiso R . . . . . . H571 H 0.6287 1.0555 -0.2654 0.0460 1.0000 Uiso R . . . . . . H581 H 0.6671 0.8700 -0.1690 0.0422 1.0000 Uiso R . . . . . . H641 H 0.5737 0.0228 0.5184 0.0705 1.0000 Uiso R . . . . . . H642 H 0.6793 0.0712 0.5125 0.0705 1.0000 Uiso R . . . . . . H643 H 0.6310 0.1164 0.4130 0.0705 1.0000 Uiso R . . . . . . H21 H 0.5090 0.9058 0.0780 0.0789 0.5000 Uiso R . . . 2 . . H22 H 0.5832 0.9829 -0.0269 0.0789 0.5000 Uiso R . . . 2 . . H23 H 0.6005 0.8545 0.0186 0.0789 0.5000 Uiso R . . . 2 . . H41 H 0.7260 0.8961 0.0281 0.1387 0.3000 Uiso R . . . 1 . . H42 H 0.6140 0.9173 0.0052 0.1387 0.3000 Uiso R . . . 1 . . H43 H 0.6421 0.8018 0.0868 0.1387 0.3000 Uiso R . . . 1 . . H290 H 0.7401 0.7082 -0.0439 0.0410 1.0000 Uiso R . . . . . . H480 H 1.1637 0.7417 -0.2700 0.0431 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 Zn1 0.02468(11) 0.02083(11) 0.02067(11) -0.00539(8) -0.00546(7) -0.00469(7) Mn1 0.01628(12) 0.01940(12) 0.01965(12) -0.00553(9) -0.00387(8) -0.00289(8) O2 0.0223(4) 0.0238(4) 0.0222(5) -0.0068(4) -0.0056(4) -0.0055(4) O4 0.0185(4) 0.0229(5) 0.0203(4) -0.0071(4) -0.0026(3) -0.0026(3) O15 0.0241(5) 0.0214(4) 0.0245(5) -0.0071(4) -0.0036(4) -0.0002(4) O20 0.0227(5) 0.0282(5) 0.0291(5) -0.0099(4) -0.0025(4) -0.0066(4) O29 0.0255(5) 0.0293(5) 0.0382(6) -0.0079(5) -0.0019(4) 0.0033(4) O43 0.0256(5) 0.0240(5) 0.0350(6) -0.0061(4) -0.0034(4) -0.0014(4) O48 0.0265(5) 0.0305(5) 0.0409(6) -0.0061(5) -0.0028(5) -0.0029(4) N5 0.0163(5) 0.0209(5) 0.0214(5) -0.0067(4) -0.0028(4) -0.0007(4) N28 0.0224(6) 0.0291(6) 0.0296(6) -0.0072(5) -0.0066(5) 0.0014(5) N38 0.0270(6) 0.0226(5) 0.0231(6) -0.0066(5) -0.0073(5) 0.0006(4) N47 0.0227(6) 0.0244(6) 0.0251(6) -0.0072(5) -0.0036(4) -0.0027(4) N62 0.0534(12) 0.0954(17) 0.0983(17) -0.0599(15) -0.0132(11) 0.0071(12) C6 0.0196(6) 0.0215(6) 0.0250(7) -0.0091(5) -0.0066(5) 0.0026(5) C7 0.0219(6) 0.0232(6) 0.0287(7) -0.0125(5) -0.0053(5) 0.0021(5) C8 0.0252(7) 0.0307(7) 0.0317(7) -0.0151(6) -0.0066(6) 0.0012(5) C9 0.0292(7) 0.0457(9) 0.0398(8) -0.0255(7) -0.0075(6) -0.0027(6) C10 0.0356(8) 0.0421(9) 0.0472(9) -0.0282(8) -0.0004(7) -0.0118(7) C11 0.0479(9) 0.0284(8) 0.0358(8) -0.0139(7) 0.0008(7) -0.0086(7) C12 0.0366(8) 0.0249(7) 0.0316(8) -0.0125(6) -0.0067(6) -0.0006(6) C13 0.0193(6) 0.0271(7) 0.0250(7) -0.0108(5) -0.0058(5) 0.0002(5) C14 0.0221(6) 0.0269(7) 0.0237(7) -0.0086(5) -0.0067(5) 0.0023(5) C16 0.0291(7) 0.0307(7) 0.0247(7) -0.0079(6) -0.0040(6) -0.0015(6) C17 0.0285(7) 0.0432(9) 0.0256(7) -0.0139(6) -0.0031(6) -0.0024(6) C18 0.0265(7) 0.0412(8) 0.0320(8) -0.0215(7) -0.0051(6) 0.0017(6) C19 0.0230(6) 0.0321(7) 0.0314(7) -0.0159(6) -0.0069(6) 0.0011(5) C21 0.0232(7) 0.0362(8) 0.0264(7) -0.0088(6) -0.0065(5) -0.0078(6) C22 0.0354(8) 0.0366(8) 0.0349(8) -0.0088(7) -0.0071(7) -0.0131(7) C23 0.0439(10) 0.0472(10) 0.0436(10) -0.0097(8) -0.0029(8) -0.0222(8) C24 0.0344(9) 0.0675(13) 0.0474(11) -0.0170(10) 0.0079(8) -0.0264(9) C25 0.0253(8) 0.0586(11) 0.0383(9) -0.0172(8) 0.0018(7) -0.0102(7) C26 0.0219(7) 0.0414(8) 0.0287(7) -0.0111(6) -0.0057(6) -0.0068(6) C27 0.0201(6) 0.0393(8) 0.0259(7) -0.0116(6) -0.0058(5) -0.0001(6) C30 0.0189(6) 0.0437(9) 0.0331(8) -0.0153(7) -0.0043(6) -0.0013(6) C31 0.0296(8) 0.0474(9) 0.0367(8) -0.0218(7) -0.0106(6) 0.0031(7) C32 0.0316(8) 0.0446(9) 0.0434(9) -0.0219(8) -0.0135(7) 0.0056(7) C33 0.0287(8) 0.048(1) 0.0458(9) -0.0251(8) -0.0041(7) 0.0018(7) C34 0.0408(10) 0.0767(14) 0.0451(10) -0.0392(10) -0.0115(8) 0.0086(9) C35 0.0331(8) 0.0794(14) 0.0412(10) -0.0327(10) -0.0156(7) 0.0130(9) C36 0.0228(6) 0.0300(7) 0.0260(7) -0.0102(6) -0.0081(5) -0.0022(5) C37 0.0259(7) 0.0225(6) 0.0260(7) -0.0084(5) -0.0101(5) 0.0031(5) C39 0.0344(8) 0.0258(7) 0.0246(7) -0.0070(6) -0.0065(6) -0.0006(6) C40 0.0491(9) 0.0304(8) 0.0244(7) -0.0089(6) -0.0080(7) 0.0026(7) C41 0.0493(9) 0.0324(8) 0.0314(8) -0.0150(6) -0.0204(7) 0.0059(7) C42 0.0353(8) 0.0284(7) 0.0343(8) -0.0131(6) -0.0156(6) 0.0028(6) C44 0.0325(8) 0.0263(7) 0.0296(7) -0.0113(6) -0.0066(6) -0.0013(6) C45 0.0297(7) 0.0270(7) 0.0302(7) -0.0122(6) -0.0068(6) -0.0020(6) C46 0.0323(7) 0.0247(7) 0.0268(7) -0.0101(6) -0.0082(6) -0.0029(6) C49 0.0298(7) 0.0246(7) 0.0323(8) -0.0094(6) -0.0053(6) 0.0003(6) C50 0.0273(7) 0.0314(7) 0.0346(8) -0.0123(6) -0.0056(6) -0.0015(6) C51 0.0310(8) 0.0334(8) 0.0340(8) -0.0092(6) -0.0004(6) -0.0010(6) C52 0.0300(8) 0.0305(8) 0.0470(9) -0.0143(7) -0.0029(7) -0.0062(6) C53 0.0424(9) 0.0368(9) 0.0474(10) -0.0162(8) -0.0109(8) -0.0117(7) C54 0.0436(9) 0.0362(8) 0.0356(8) -0.0118(7) -0.0085(7) -0.0106(7) C55 0.0364(8) 0.0271(7) 0.0326(8) -0.0110(6) -0.0036(6) -0.0019(6) C56 0.0405(9) 0.0303(8) 0.0388(9) -0.0124(7) -0.0103(7) 0.0054(7) C57 0.0318(8) 0.0392(9) 0.0462(9) -0.0181(8) -0.0096(7) 0.0054(7) C58 0.0291(7) 0.0339(8) 0.0421(9) -0.0144(7) -0.0061(6) -0.0028(6) C63 0.0351(9) 0.0657(13) 0.0506(11) -0.0220(10) -0.0055(8) -0.0091(9) C64 0.0525(12) 0.0591(13) 0.0528(12) -0.0173(10) -0.0070(9) -0.0034(10) _refine_ls_extinction_method None _oxford_refine_ls_scale 4.589(7) 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 Zn1 . O4 2_765 2.0273(10) yes Zn1 . O2 . 2.0588(10) yes Zn1 . O15 . 2.6538(10) yes Zn1 . O43 . 1.9889(11) yes Zn1 . N38 . 2.1010(12) yes Zn1 . N47 . 2.0928(12) yes Mn1 . N5 2_765 2.0337(11) yes Mn1 . O15 2_765 1.9289(10) yes Mn1 . O2 . 1.8966(10) yes Mn1 . O4 . 2.1837(10) yes Mn1 . O20 . 1.8729(10) yes Mn1 . N28 . 2.2381(12) yes O2 . C36 . 1.3934(17) yes O4 . N5 . 1.3701(14) yes O15 . C14 . 1.3487(17) yes O20 . C21 . 1.3274(18) yes O29 . N28 . 1.3978(17) yes O29 . H290 . 0.850 no O43 . C44 . 1.3094(19) yes O48 . N47 . 1.4020(16) yes O48 . H480 . 0.850 no N5 . C6 . 1.2975(18) yes N28 . C27 . 1.288(2) yes N38 . C37 . 1.3438(19) yes N38 . C39 . 1.346(2) yes N47 . C46 . 1.290(2) yes N62 . C63 . 1.135(3) yes C6 . C7 . 1.4812(19) yes C6 . C13 . 1.4814(19) yes C7 . C8 . 1.397(2) yes C7 . C12 . 1.401(2) yes C8 . C9 . 1.384(2) yes C8 . H81 . 0.950 no C9 . C10 . 1.382(3) yes C9 . H91 . 0.950 no C10 . C11 . 1.375(3) yes C10 . H101 . 0.950 no C11 . C12 . 1.388(2) yes C11 . H111 . 0.950 no C12 . H121 . 0.950 no C13 . C14 . 1.412(2) yes C13 . C19 . 1.406(2) yes C14 . C16 . 1.400(2) yes C16 . C17 . 1.387(2) yes C16 . H161 . 0.950 no C17 . C18 . 1.393(2) yes C17 . H171 . 0.950 no C18 . C19 . 1.382(2) yes C18 . H181 . 0.950 no C19 . H191 . 0.950 no C21 . C22 . 1.404(2) yes C21 . C26 . 1.422(2) yes C22 . C23 . 1.386(2) yes C22 . H221 . 0.950 no C23 . C24 . 1.385(3) yes C23 . H231 . 0.950 no C24 . C25 . 1.371(3) yes C24 . H241 . 0.950 no C25 . C26 . 1.410(2) yes C25 . H251 . 0.950 no C26 . C27 . 1.472(2) yes C27 . C30 . 1.500(2) yes C30 . C31 . 1.382(2) yes C30 . C35 . 1.386(2) yes C31 . C32 . 1.385(2) yes C31 . H311 . 0.950 no C32 . C33 . 1.385(3) yes C32 . H321 . 0.950 no C33 . C34 . 1.385(3) yes C33 . H331 . 0.950 no C34 . C35 . 1.384(3) yes C34 . H341 . 0.950 no C35 . H351 . 0.950 no C36 . C37 . 1.514(2) yes C36 . H361 . 0.950 no C36 . H362 . 0.950 no C37 . C42 . 1.390(2) yes C39 . C40 . 1.371(2) yes C39 . H391 . 0.950 no C40 . C41 . 1.395(3) yes C40 . H401 . 0.950 no C41 . C42 . 1.378(2) yes C41 . H411 . 0.950 no C42 . H421 . 0.950 no C44 . C45 . 1.423(2) yes C44 . C58 . 1.419(2) yes C45 . C46 . 1.475(2) yes C45 . C55 . 1.410(2) yes C46 . C49 . 1.504(2) yes C49 . C50 . 1.386(2) yes C49 . C54 . 1.384(2) yes C50 . C51 . 1.392(2) yes C50 . H501 . 0.950 no C51 . C52 . 1.384(3) yes C51 . H511 . 0.950 no C52 . C53 . 1.381(3) yes C52 . H521 . 0.950 no C53 . C54 . 1.397(2) yes C53 . H531 . 0.950 no C54 . H541 . 0.950 no C55 . C56 . 1.369(2) yes C55 . H551 . 0.950 no C56 . C57 . 1.396(3) yes C56 . H561 . 0.950 no C57 . C58 . 1.381(2) yes C57 . H571 . 0.950 no C58 . H581 . 0.950 no C63 . C64 . 1.429(3) yes C64 . H641 . 0.950 no C64 . H642 . 0.950 no C64 . H643 . 0.950 no N3 . C1 . 1.104(7) yes C1 . C2 . 1.434(7) yes C2 . H21 . 0.950 no C2 . H22 . 0.950 no C2 . H23 . 0.950 no N1 . C3 . 1.103(11) yes C3 . C4 . 1.381(11) yes C4 . H41 . 0.950 no C4 . H42 . 0.950 no C4 . H43 . 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 O4 2_765 Zn1 . O2 . 85.12(4) yes O4 2_765 Zn1 . O15 . 69.54(3) yes O2 . Zn1 . O15 . 102.97(4) yes O4 2_765 Zn1 . O43 . 100.01(4) yes O2 . Zn1 . O43 . 91.67(4) yes O15 . Zn1 . O43 . 160.87(4) yes O4 2_765 Zn1 . N38 . 148.69(4) yes O2 . Zn1 . N38 . 77.46(4) yes O15 . Zn1 . N38 . 89.11(4) yes O43 . Zn1 . N38 . 106.25(5) yes O4 2_765 Zn1 . N47 . 97.89(4) yes O2 . Zn1 . N47 . 176.91(4) yes O15 . Zn1 . N47 . 78.81(4) yes O43 . Zn1 . N47 . 87.15(5) yes N38 . Zn1 . N47 . 100.13(5) yes N5 2_765 Mn1 . O15 2_765 85.17(4) yes N5 2_765 Mn1 . O2 . 87.94(4) yes O15 2_765 Mn1 . O2 . 170.65(4) yes N5 2_765 Mn1 . O4 . 89.98(4) yes O15 2_765 Mn1 . O4 . 82.51(4) yes O2 . Mn1 . O4 . 91.20(4) yes N5 2_765 Mn1 . O20 . 174.67(4) yes O15 2_765 Mn1 . O20 . 92.69(4) yes O2 . Mn1 . O20 . 94.71(4) yes O4 . Mn1 . O20 . 94.58(4) yes N5 2_765 Mn1 . N28 . 92.42(5) yes O15 2_765 Mn1 . N28 . 96.55(5) yes O2 . Mn1 . N28 . 90.03(5) yes O4 . Mn1 . N28 . 177.35(4) yes O20 . Mn1 . N28 . 82.97(5) yes Zn1 . O2 . Mn1 . 119.15(5) yes Zn1 . O2 . C36 . 112.81(8) yes Mn1 . O2 . C36 . 124.14(8) yes Mn1 . O4 . Zn1 2_765 109.09(4) yes Mn1 . O4 . N5 . 119.24(7) yes Zn1 2_765 O4 . N5 . 111.77(7) yes Mn1 2_765 O15 . Zn1 . 95.67(4) yes Mn1 2_765 O15 . C14 . 119.03(9) yes Zn1 . O15 . C14 . 121.89(8) yes Mn1 . O20 . C21 . 125.53(10) yes N28 . O29 . H290 . 112.8 no Zn1 . O43 . C44 . 129.14(10) yes N47 . O48 . H480 . 93.8 no O4 . N5 . Mn1 2_765 114.55(8) yes O4 . N5 . C6 . 117.85(11) yes Mn1 2_765 N5 . C6 . 126.95(9) yes Mn1 . N28 . O29 . 120.68(8) yes Mn1 . N28 . C27 . 123.24(10) yes O29 . N28 . C27 . 113.44(12) yes Zn1 . N38 . C37 . 112.80(10) yes Zn1 . N38 . C39 . 127.79(10) yes C37 . N38 . C39 . 119.04(13) yes O48 . N47 . Zn1 . 117.36(9) yes O48 . N47 . C46 . 112.90(12) yes Zn1 . N47 . C46 . 129.71(10) yes N5 . C6 . C7 . 122.67(12) yes N5 . C6 . C13 . 118.74(12) yes C7 . C6 . C13 . 118.55(12) yes C6 . C7 . C8 . 118.71(13) yes C6 . C7 . C12 . 122.26(13) yes C8 . C7 . C12 . 119.00(13) yes C7 . C8 . C9 . 120.31(15) yes C7 . C8 . H81 . 119.9 no C9 . C8 . H81 . 119.8 no C8 . C9 . C10 . 120.39(15) yes C8 . C9 . H91 . 119.8 no C10 . C9 . H91 . 119.8 no C9 . C10 . C11 . 119.69(15) yes C9 . C10 . H101 . 120.1 no C11 . C10 . H101 . 120.2 no C10 . C11 . C12 . 120.99(16) yes C10 . C11 . H111 . 119.5 no C12 . C11 . H111 . 119.5 no C7 . C12 . C11 . 119.60(15) yes C7 . C12 . H121 . 120.0 no C11 . C12 . H121 . 120.4 no C6 . C13 . C14 . 121.19(12) yes C6 . C13 . C19 . 120.29(13) yes C14 . C13 . C19 . 118.45(13) yes C13 . C14 . O15 . 121.64(13) yes C13 . C14 . C16 . 119.58(13) yes O15 . C14 . C16 . 118.78(13) yes C14 . C16 . C17 . 120.67(14) yes C14 . C16 . H161 . 119.7 no C17 . C16 . H161 . 119.7 no C16 . C17 . C18 . 120.15(14) yes C16 . C17 . H171 . 119.9 no C18 . C17 . H171 . 119.9 no C17 . C18 . C19 . 119.67(14) yes C17 . C18 . H181 . 120.1 no C19 . C18 . H181 . 120.2 no C13 . C19 . C18 . 121.43(14) yes C13 . C19 . H191 . 119.3 no C18 . C19 . H191 . 119.3 no O20 . C21 . C22 . 116.39(15) yes O20 . C21 . C26 . 124.17(14) yes C22 . C21 . C26 . 119.29(14) yes C21 . C22 . C23 . 121.17(18) yes C21 . C22 . H221 . 119.3 no C23 . C22 . H221 . 119.5 no C22 . C23 . C24 . 119.77(18) yes C22 . C23 . H231 . 120.1 no C24 . C23 . H231 . 120.1 no C23 . C24 . C25 . 119.99(16) yes C23 . C24 . H241 . 119.9 no C25 . C24 . H241 . 120.1 no C24 . C25 . C26 . 122.32(18) yes C24 . C25 . H251 . 118.8 no C26 . C25 . H251 . 118.8 no C21 . C26 . C25 . 117.44(16) yes C21 . C26 . C27 . 123.89(13) yes C25 . C26 . C27 . 118.47(16) yes C26 . C27 . N28 . 119.75(14) yes C26 . C27 . C30 . 120.60(13) yes N28 . C27 . C30 . 119.64(14) yes C27 . C30 . C31 . 120.83(14) yes C27 . C30 . C35 . 119.68(14) yes C31 . C30 . C35 . 119.40(15) yes C30 . C31 . C32 . 120.30(15) yes C30 . C31 . H311 . 119.7 no C32 . C31 . H311 . 120.0 no C31 . C32 . C33 . 120.30(16) yes C31 . C32 . H321 . 119.8 no C33 . C32 . H321 . 119.9 no C32 . C33 . C34 . 119.41(16) yes C32 . C33 . H331 . 120.3 no C34 . C33 . H331 . 120.3 no C33 . C34 . C35 . 120.24(17) yes C33 . C34 . H341 . 119.9 no C35 . C34 . H341 . 119.9 no C30 . C35 . C34 . 120.33(16) yes C30 . C35 . H351 . 119.9 no C34 . C35 . H351 . 119.8 no O2 . C36 . C37 . 109.68(11) yes O2 . C36 . H361 . 109.5 no C37 . C36 . H361 . 109.4 no O2 . C36 . H362 . 109.4 no C37 . C36 . H362 . 109.4 no H361 . C36 . H362 . 109.5 no C36 . C37 . N38 . 116.30(12) yes C36 . C37 . C42 . 121.93(13) yes N38 . C37 . C42 . 121.76(14) yes N38 . C39 . C40 . 122.24(15) yes N38 . C39 . H391 . 118.9 no C40 . C39 . H391 . 118.9 no C39 . C40 . C41 . 118.82(15) yes C39 . C40 . H401 . 120.7 no C41 . C40 . H401 . 120.5 no C40 . C41 . C42 . 119.19(14) yes C40 . C41 . H411 . 120.4 no C42 . C41 . H411 . 120.4 no C37 . C42 . C41 . 118.87(15) yes C37 . C42 . H421 . 120.5 no C41 . C42 . H421 . 120.6 no O43 . C44 . C45 . 124.47(14) yes O43 . C44 . C58 . 118.03(14) yes C45 . C44 . C58 . 117.49(14) yes C44 . C45 . C46 . 124.29(14) yes C44 . C45 . C55 . 118.23(14) yes C46 . C45 . C55 . 117.46(14) yes C45 . C46 . N47 . 121.78(13) yes C45 . C46 . C49 . 119.86(13) yes N47 . C46 . C49 . 118.34(13) yes C46 . C49 . C50 . 120.76(14) yes C46 . C49 . C54 . 119.82(14) yes C50 . C49 . C54 . 119.37(15) yes C49 . C50 . C51 . 120.58(15) yes C49 . C50 . H501 . 119.7 no C51 . C50 . H501 . 119.7 no C50 . C51 . C52 . 119.87(16) yes C50 . C51 . H511 . 120.2 no C52 . C51 . H511 . 120.0 no C51 . C52 . C53 . 119.81(15) yes C51 . C52 . H521 . 120.1 no C53 . C52 . H521 . 120.1 no C52 . C53 . C54 . 120.28(16) yes C52 . C53 . H531 . 119.8 no C54 . C53 . H531 . 119.9 no C53 . C54 . C49 . 120.08(16) yes C53 . C54 . H541 . 120.0 no C49 . C54 . H541 . 119.9 no C45 . C55 . C56 . 123.13(15) yes C45 . C55 . H551 . 118.4 no C56 . C55 . H551 . 118.4 no C55 . C56 . C57 . 119.04(15) yes C55 . C56 . H561 . 120.4 no C57 . C56 . H561 . 120.5 no C56 . C57 . C58 . 119.67(16) yes C56 . C57 . H571 . 120.1 no C58 . C57 . H571 . 120.2 no C44 . C58 . C57 . 122.43(15) yes C44 . C58 . H581 . 118.7 no C57 . C58 . H581 . 118.8 no N62 . C63 . C64 . 178.3(2) yes C63 . C64 . H641 . 109.5 no C63 . C64 . H642 . 109.6 no H641 . C64 . H642 . 109.5 no C63 . C64 . H643 . 109.3 no H641 . C64 . H643 . 109.5 no H642 . C64 . H643 . 109.5 no N3 . C1 . C2 . 177.5(6) yes C1 . C2 . H21 . 109.9 no C1 . C2 . H22 . 109.4 no H21 . C2 . H22 . 109.5 no C1 . C2 . H23 . 109.1 no H21 . C2 . H23 . 109.5 no H22 . C2 . H23 . 109.5 no N1 . C3 . C4 . 176.3(9) yes C3 . C4 . H41 . 110.8 no C3 . C4 . H42 . 107.9 no H41 . C4 . H42 . 109.5 no C3 . C4 . H43 . 109.7 no H41 . C4 . H43 . 109.5 no H42 . C4 . H43 . 109.5 no