# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2012 ####################################################################### # # 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_jwn_148 _database_code_depnum_ccdc_archive 'CCDC 892502' #TrackingRef '12659_web_deposit_cif_file_0_ChristineM.Thomas_1342559185.jwn_148.cif' _audit_creation_date 11-08-04 _audit_creation_method CRYSTALS_ver_14.23 _oxford_structure_analysis_title 'jwn_148_0m in P-1' _chemical_name_systematic ? _chemical_melting_point ? _cell_length_a 13.6949(8) _cell_length_b 20.9745(12) _cell_length_c 21.5785(12) _cell_angle_alpha 97.813(3) _cell_angle_beta 91.737(3) _cell_angle_gamma 104.989(3) _cell_volume 5917.9(6) _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 0.0033 0.0016 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 0.0061 0.0033 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' P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692 1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Zr -2.9673 0.5597 17.8765 1.2762 10.9480 11.9160 5.4173 0.1176 3.6572 87.6627 2.0693 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 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' _cell_formula_units_Z 4 # Given Formula = C57 H97 Co1 N7 O1.50 P3 Zr1 # Dc = 1.29 Fooo = 2448.00 Mu = 5.82 M = 2295.04 # Found Formula = C57 H97 Co1 N7 O1.50 P3 Zr1 # Dc = 1.29 FOOO = 2448.00 Mu = 5.82 M = 2295.06 _chemical_formula_sum 'C57 H97 Co1 N7 O1.50 P3 Zr1' _chemical_formula_moiety 'C57 H97 Co1 N7 O1.50 P3 Zr1' _chemical_compound_source ? _chemical_formula_weight 1147.53 _cell_measurement_reflns_used 9806 _cell_measurement_theta_min 3 _cell_measurement_theta_max 29 _cell_measurement_temperature 120 _exptl_crystal_description 'prism fragment' _exptl_crystal_colour red _exptl_crystal_size_min 0.210 _exptl_crystal_size_mid 0.358 _exptl_crystal_size_max 0.433 _exptl_crystal_density_diffrn 1.288 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 2448 _exptl_absorpt_coefficient_mu 0.582 # Sheldrick geometric approximatio 0.81 0.88 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_process_details 'SADABS (Siemens, 1996)' _exptl_absorpt_correction_T_min 0.81 _exptl_absorpt_correction_T_max 0.88 _diffrn_measurement_device_type 'Bruker Kappa Apex2' _diffrn_measurement_device Area _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_method '\f & \w scans' # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'Apex2 (Bruker AXS, 2006)' _computing_cell_refinement 'Apex2 (Bruker AXS, 2006)' _computing_data_reduction 'Apex2 (Bruker AXS, 2006)' _computing_structure_solution 'Superflip (Palatinus & Chapuis, 2007)' _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_ambient_temperature 120 _diffrn_reflns_number 124570 _reflns_number_total 31756 _diffrn_reflns_av_R_equivalents 0.047 # Number of reflections without Friedels Law is 0 # Number of reflections with Friedels Law is 31756 # Theoretical number of reflections is about 64002 _diffrn_reflns_theta_min 1.495 _diffrn_reflns_theta_max 29.177 _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 28.594 _diffrn_measured_fraction_theta_full 0.995 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 27 _reflns_limit_h_min -18 _reflns_limit_h_max 18 _reflns_limit_k_min -28 _reflns_limit_k_max 28 _reflns_limit_l_min 0 _reflns_limit_l_max 29 _oxford_diffrn_Wilson_B_factor 1.69 _oxford_diffrn_Wilson_scale 77.58 _atom_sites_solution_primary Other #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_diff_density_min -1.66 _refine_diff_density_max 1.98 # 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>-10.0\s(I) _refine_ls_number_reflns 31756 _refine_ls_number_restraints 0 _refine_ls_number_parameters 1270 _oxford_refine_ls_R_factor_ref 0.0711 _refine_ls_wR_factor_ref 0.1240 _refine_ls_goodness_of_fit_ref 0.9740 _refine_ls_shift/su_max 0.0254272 _refine_ls_shift/su_mean 0.0002516 # The values computed from all data _oxford_reflns_number_all 31756 _refine_ls_R_factor_all 0.0711 _refine_ls_wR_factor_all 0.1240 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 23306 _refine_ls_R_factor_gt 0.0477 _refine_ls_wR_factor_gt 0.1134 # 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 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= Modified Sheldrick w=1/[\s^2^(F^2^) + ( 0.05P)^2^ +12.31P] ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 ; # Insert your own references if required - in alphabetical order 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 _atom_site_attached_hydrogens Co1 Co 0.46129(3) 0.644177(18) 0.775403(16) 0.0184 1.0000 Uani . . . . . . Co101 Co 1.02476(3) 0.232397(18) 0.713811(17) 0.0210 1.0000 Uani . . . . . . Zr1 Zr 0.653286(18) 0.633415(12) 0.782382(11) 0.0161 1.0000 Uani . . . . . . Zr101 Zr 0.834566(18) 0.151808(12) 0.714541(11) 0.0171 1.0000 Uani . . . . . . P1 P 0.47384(5) 0.58107(3) 0.85070(3) 0.0187 1.0000 Uani . . . . . . P2 P 0.49447(5) 0.60494(3) 0.67823(3) 0.0204 1.0000 Uani . . . . . . P3 P 0.56280(5) 0.74797(3) 0.80148(3) 0.0195 1.0000 Uani . . . . . . P101 P 0.91596(5) 0.29170(4) 0.69362(4) 0.0235 1.0000 Uani . . . . . . P102 P 1.00703(6) 0.14539(4) 0.63630(4) 0.0276 1.0000 Uani . . . . . . P103 P 1.00391(6) 0.20659(4) 0.81086(3) 0.0290 1.0000 Uani . . . . . . O1 O 1.1260(4) 0.7034(3) 0.6133(2) 0.1087 1.0000 Uani . . . . . . O2 O 1.1678(3) 0.8815(2) 0.7619(2) 0.0933 1.0000 Uani . . . . . . O3 O 0.4880(2) 0.15024(15) 0.87561(15) 0.0624 1.0000 Uani . . . . . . N1 N 0.58776(15) 0.56510(10) 0.84554(10) 0.0170 1.0000 Uani . . . . . . N2 N 0.61780(16) 0.60539(11) 0.68211(10) 0.0200 1.0000 Uani . . . . . . N3 N 0.67826(16) 0.73867(11) 0.82045(10) 0.0192 1.0000 Uani . . . . . . N4 N 0.76427(17) 0.57004(11) 0.76856(11) 0.0214 1.0000 Uani . . . . . . N5 N 0.80630(16) 0.63407(11) 0.80581(11) 0.0203 1.0000 Uani . . . . . . N6 N 0.33093(18) 0.65329(12) 0.76606(11) 0.0255 1.0000 Uani . . . . . . N7 N 0.2538(2) 0.65708(15) 0.75882(14) 0.0377 1.0000 Uani . . . . . . N101 N 0.79983(17) 0.23725(11) 0.68064(11) 0.0216 1.0000 Uani . . . . . . N102 N 0.89676(17) 0.09098(11) 0.64633(11) 0.0233 1.0000 Uani . . . . . . N103 N 0.88200(17) 0.16291(11) 0.81309(10) 0.0228 1.0000 Uani . . . . . . N104 N 0.73070(16) 0.05235(11) 0.72918(10) 0.0202 1.0000 Uani . . . . . . N105 N 0.68122(17) 0.09282(11) 0.69788(10) 0.0204 1.0000 Uani . . . . . . N106 N 1.1514(2) 0.29125(13) 0.71835(12) 0.0303 1.0000 Uani . . . . . . N107 N 1.2265(2) 0.32649(15) 0.72277(15) 0.0431 1.0000 Uani . . . . . . C1 C 0.64182(19) 0.52889(13) 0.87912(12) 0.0190 1.0000 Uani . . . . . . C2 C 0.71595(19) 0.56365(13) 0.92768(12) 0.0204 1.0000 Uani . . . . . . C3 C 0.7309(2) 0.63643(14) 0.95156(13) 0.0236 1.0000 Uani . . . . . . C4 C 0.7793(2) 0.53075(15) 0.95354(13) 0.0260 1.0000 Uani . . . . . . C5 C 0.7728(2) 0.46426(16) 0.93477(14) 0.0295 1.0000 Uani . . . . . . C6 C 0.8469(3) 0.4310(2) 0.96152(18) 0.0436 1.0000 Uani . . . . . . C7 C 0.6984(2) 0.42991(15) 0.88840(14) 0.0282 1.0000 Uani . . . . . . C8 C 0.6339(2) 0.46065(13) 0.85977(12) 0.0221 1.0000 Uani . . . . . . C9 C 0.5612(2) 0.41848(14) 0.80712(13) 0.0273 1.0000 Uani . . . . . . C10 C 0.4687(2) 0.62277(14) 0.93172(12) 0.0223 1.0000 Uani . . . . . . C11 C 0.3770(2) 0.65118(17) 0.94037(15) 0.0334 1.0000 Uani . . . . . . C12 C 0.4801(2) 0.58290(15) 0.98474(13) 0.0267 1.0000 Uani . . . . . . C13 C 0.3729(2) 0.50061(14) 0.84082(14) 0.0248 1.0000 Uani . . . . . . C14 C 0.2661(2) 0.51034(17) 0.84089(16) 0.0339 1.0000 Uani . . . . . . C15 C 0.3812(2) 0.45065(15) 0.88576(15) 0.0302 1.0000 Uani . . . . . . C16 C 0.6749(2) 0.57991(13) 0.63423(12) 0.0209 1.0000 Uani . . . . . . C17 C 0.6794(2) 0.51315(14) 0.62608(13) 0.0227 1.0000 Uani . . . . . . C18 C 0.6255(2) 0.46346(14) 0.66634(14) 0.0263 1.0000 Uani . . . . . . C19 C 0.7359(2) 0.49065(15) 0.58011(13) 0.0259 1.0000 Uani . . . . . . C20 C 0.7919(2) 0.53157(16) 0.54162(13) 0.0276 1.0000 Uani . . . . . . C21 C 0.8537(3) 0.50565(18) 0.49280(15) 0.0372 1.0000 Uani . . . . . . C22 C 0.7894(2) 0.59793(15) 0.55059(13) 0.0268 1.0000 Uani . . . . . . C23 C 0.7329(2) 0.62307(14) 0.59596(12) 0.0225 1.0000 Uani . . . . . . C24 C 0.7363(2) 0.69579(14) 0.60034(14) 0.0301 1.0000 Uani . . . . . . C25 C 0.4166(2) 0.51686(14) 0.65565(13) 0.0249 1.0000 Uani . . . . . . C26 C 0.3062(2) 0.50699(16) 0.67303(15) 0.0326 1.0000 Uani . . . . . . C27 C 0.4186(2) 0.48343(16) 0.58853(14) 0.0331 1.0000 Uani . . . . . . C28 C 0.4705(2) 0.65002(15) 0.61241(13) 0.0269 1.0000 Uani . . . . . . C29 C 0.3610(2) 0.65461(17) 0.60690(15) 0.0343 1.0000 Uani . . . . . . C30 C 0.5006(3) 0.62705(18) 0.54656(14) 0.0351 1.0000 Uani . . . . . . C31 C 0.76857(19) 0.78908(13) 0.84565(13) 0.0210 1.0000 Uani . . . . . . C32 C 0.8463(2) 0.81171(13) 0.80618(13) 0.0224 1.0000 Uani . . . . . . C33 C 0.8378(2) 0.78276(15) 0.73808(14) 0.0273 1.0000 Uani . . . . . . C34 C 0.9348(2) 0.86013(14) 0.83047(14) 0.0263 1.0000 Uani . . . . . . C35 C 0.9508(2) 0.88608(14) 0.89337(15) 0.0275 1.0000 Uani . . . . . . C36 C 1.0471(3) 0.93755(18) 0.91948(18) 0.0439 1.0000 Uani . . . . . . C37 C 0.8760(2) 0.86183(14) 0.93226(14) 0.0272 1.0000 Uani . . . . . . C38 C 0.7861(2) 0.81377(13) 0.91021(13) 0.0232 1.0000 Uani . . . . . . C39 C 0.7143(2) 0.79023(15) 0.95862(13) 0.0270 1.0000 Uani . . . . . . C40 C 0.5786(2) 0.80086(14) 0.73729(13) 0.0250 1.0000 Uani . . . . . . C41 C 0.4775(2) 0.80727(16) 0.71019(15) 0.0309 1.0000 Uani . . . . . . C42 C 0.6553(2) 0.86964(15) 0.74908(15) 0.0296 1.0000 Uani . . . . . . C43 C 0.5194(2) 0.79758(14) 0.86886(13) 0.0253 1.0000 Uani . . . . . . C44 C 0.4080(2) 0.79781(16) 0.86073(16) 0.0332 1.0000 Uani . . . . . . C45 C 0.5821(2) 0.87019(15) 0.88966(15) 0.0323 1.0000 Uani . . . . . . C46 C 0.90178(19) 0.64265(14) 0.83571(12) 0.0218 1.0000 Uani . . . . . . C47 C 0.9556(2) 0.59470(16) 0.82878(15) 0.0299 1.0000 Uani . . . . . . C48 C 1.0510(2) 0.60667(18) 0.85907(17) 0.0384 1.0000 Uani . . . . . . C49 C 1.0948(2) 0.66618(18) 0.89722(15) 0.0351 1.0000 Uani . . . . . . C50 C 1.0420(2) 0.71427(16) 0.90500(14) 0.0296 1.0000 Uani . . . . . . C51 C 0.9465(2) 0.70301(15) 0.87529(14) 0.0259 1.0000 Uani . . . . . . C52 C 1.0357(5) 0.5952(4) 0.6471(4) 0.1441 1.0000 Uani . . . . . . C53 C 1.0431(4) 0.6569(3) 0.6113(3) 0.0875 1.0000 Uani . . . . . . C54 C 1.1202(4) 0.7635(3) 0.5887(2) 0.0742 1.0000 Uani . . . . . . C55 C 1.2178(7) 0.8135(4) 0.6080(3) 0.1308 1.0000 Uani . . . . . . C56 C 1.0968(5) 0.7626(3) 0.7607(3) 0.0953 1.0000 Uani . . . . . . C57 C 1.1814(4) 0.8201(3) 0.7868(3) 0.0791 1.0000 Uani . . . . . . C58 C 1.2371(6) 0.9354(3) 0.7803(3) 0.1119 1.0000 Uani . . . . . . C59 C 1.2240(5) 0.9937(3) 0.7556(3) 0.1043 1.0000 Uani . . . . . . C60 C 0.5260(4) 0.0511(3) 0.8376(2) 0.0678 1.0000 Uani . . . . . . C61 C 0.4740(4) 0.0838(2) 0.8861(2) 0.0643 1.0000 Uani . . . . . . C62 C 0.4374(4) 0.1857(3) 0.9142(3) 0.0764 1.0000 Uani . . . . . . C63 C 0.4501(3) 0.2534(2) 0.9024(3) 0.0684 1.0000 Uani . . . . . . C101 C 0.7057(2) 0.25070(13) 0.66368(13) 0.0226 1.0000 Uani . . . . . . C102 C 0.6370(2) 0.25698(13) 0.70996(13) 0.0232 1.0000 Uani . . . . . . C103 C 0.6587(2) 0.24787(15) 0.77612(13) 0.0280 1.0000 Uani . . . . . . C104 C 0.5460(2) 0.27075(14) 0.69425(15) 0.0269 1.0000 Uani . . . . . . C105 C 0.5188(2) 0.27821(14) 0.63392(15) 0.0278 1.0000 Uani . . . . . . C106 C 0.4222(2) 0.29617(16) 0.61890(18) 0.0366 1.0000 Uani . . . . . . C107 C 0.5840(2) 0.26837(14) 0.58845(14) 0.0282 1.0000 Uani . . . . . . C108 C 0.6752(2) 0.25336(14) 0.60153(14) 0.0264 1.0000 Uani . . . . . . C109 C 0.7333(3) 0.23792(17) 0.54583(14) 0.0349 1.0000 Uani . . . . . . C110 C 0.9080(2) 0.35821(15) 0.75900(17) 0.0334 1.0000 Uani . . . . . . C111 C 1.0113(3) 0.40568(18) 0.7824(2) 0.0487 1.0000 Uani . . . . . . C112 C 0.8305(2) 0.39847(16) 0.75067(19) 0.0394 1.0000 Uani . . . . . . C113 C 0.9477(2) 0.33428(18) 0.62379(17) 0.0368 1.0000 Uani . . . . . . C114 C 1.0597(3) 0.3737(2) 0.6255(2) 0.0561 1.0000 Uani . . . . . . C115 C 0.8838(3) 0.37914(19) 0.6056(2) 0.0453 1.0000 Uani . . . . . . C116 C 0.8416(2) 0.02671(14) 0.61376(13) 0.0239 1.0000 Uani . . . . . . C117 C 0.7596(2) 0.02232(14) 0.57060(13) 0.0261 1.0000 Uani . . . . . . C118 C 0.7365(3) 0.08276(15) 0.55017(14) 0.0308 1.0000 Uani . . . . . . C119 C 0.6955(2) -0.03965(15) 0.54658(13) 0.0297 1.0000 Uani . . . . . . C120 C 0.7100(2) -0.09876(15) 0.56206(14) 0.0297 1.0000 Uani . . . . . . C121 C 0.6361(3) -0.16522(17) 0.53685(17) 0.0428 1.0000 Uani . . . . . . C122 C 0.7911(2) -0.09412(15) 0.60341(14) 0.0287 1.0000 Uani . . . . . . C123 C 0.8561(2) -0.03288(14) 0.63052(13) 0.0257 1.0000 Uani . . . . . . C124 C 0.9374(2) -0.03552(16) 0.67822(15) 0.0325 1.0000 Uani . . . . . . C125 C 1.0015(3) 0.16639(18) 0.55526(16) 0.0407 1.0000 Uani . . . . . . C126 C 1.0929(3) 0.2211(2) 0.5421(2) 0.0613 1.0000 Uani . . . . . . C127 C 0.9793(3) 0.1084(2) 0.50090(17) 0.0513 1.0000 Uani . . . . . . C128 C 1.1105(2) 0.10312(17) 0.6395(2) 0.0416 1.0000 Uani . . . . . . C129 C 1.2162(3) 0.1512(2) 0.6383(2) 0.0552 1.0000 Uani . . . . . . C130 C 1.1033(3) 0.04165(19) 0.5906(2) 0.0537 1.0000 Uani . . . . . . C131 C 0.8330(2) 0.13108(14) 0.86326(12) 0.0228 1.0000 Uani . . . . . . C132 C 0.8313(2) 0.06447(14) 0.86808(13) 0.0250 1.0000 Uani . . . . . . C133 C 0.8798(2) 0.02320(15) 0.82307(15) 0.0309 1.0000 Uani . . . . . . C134 C 0.7826(2) 0.03459(15) 0.91690(14) 0.0308 1.0000 Uani . . . . . . C135 C 0.7350(2) 0.06728(17) 0.96098(14) 0.0336 1.0000 Uani . . . . . . C136 C 0.6822(3) 0.0331(2) 1.01292(17) 0.0495 1.0000 Uani . . . . . . C137 C 0.7351(2) 0.13164(17) 0.95479(14) 0.0332 1.0000 Uani . . . . . . C138 C 0.7820(2) 0.16442(15) 0.90700(13) 0.0285 1.0000 Uani . . . . . . C139 C 0.7755(3) 0.23458(17) 0.90606(15) 0.0400 1.0000 Uani . . . . . . C140 C 1.0883(2) 0.15108(18) 0.82502(17) 0.0393 1.0000 Uani . . . . . . C141 C 1.1961(3) 0.1780(2) 0.8053(2) 0.0548 1.0000 Uani . . . . . . C142 C 1.0928(3) 0.1314(2) 0.89092(19) 0.0539 1.0000 Uani . . . . . . C143 C 1.0343(3) 0.27611(18) 0.87707(15) 0.0434 1.0000 Uani . . . . . . C144 C 1.1438(3) 0.32133(19) 0.87714(17) 0.0479 1.0000 Uani . . . . . . C145 C 1.0179(3) 0.2607(2) 0.94433(16) 0.0557 1.0000 Uani . . . . . . C146 C 0.5840(2) 0.06056(14) 0.67054(12) 0.0213 1.0000 Uani . . . . . . C147 C 0.5378(2) -0.00673(15) 0.67147(14) 0.0273 1.0000 Uani . . . . . . C148 C 0.4410(2) -0.03622(16) 0.64257(16) 0.0328 1.0000 Uani . . . . . . C149 C 0.3884(2) 0.00055(16) 0.61356(15) 0.0323 1.0000 Uani . . . . . . C150 C 0.4342(2) 0.06750(16) 0.61282(15) 0.0314 1.0000 Uani . . . . . . C151 C 0.5303(2) 0.09721(15) 0.64033(14) 0.0271 1.0000 Uani . . . . . . H31 H 0.7186 0.6603 0.9191 0.0362 1.0000 Uiso R . . . . . H32 H 0.7984 0.6566 0.9699 0.0364 1.0000 Uiso R . . . . . H33 H 0.6860 0.6420 0.9835 0.0364 1.0000 Uiso R . . . . . H41 H 0.7570 0.5380 0.7923 0.0315 1.0000 Uiso R . . . . . H42 H 0.7922 0.5682 0.7322 0.0319 1.0000 Uiso R . . . . . H61 H 0.8183 0.3841 0.9560 0.0658 1.0000 Uiso R . . . . . H62 H 0.9095 0.4401 0.9423 0.0656 1.0000 Uiso R . . . . . H63 H 0.8601 0.4466 1.0058 0.0654 1.0000 Uiso R . . . . . H71 H 0.6905 0.3848 0.8755 0.0337 1.0000 Uiso R . . . . . H91 H 0.5258 0.4452 0.7885 0.0402 1.0000 Uiso R . . . . . H92 H 0.5969 0.3993 0.7754 0.0408 1.0000 Uiso R . . . . . H93 H 0.5147 0.3834 0.8228 0.0414 1.0000 Uiso R . . . . . H101 H 0.5296 0.6608 0.9357 0.0266 1.0000 Uiso R . . . . . H111 H 0.3197 0.6165 0.9471 0.0498 1.0000 Uiso R . . . . . H112 H 0.3618 0.6695 0.9045 0.0498 1.0000 Uiso R . . . . . H113 H 0.3894 0.6855 0.9756 0.0495 1.0000 Uiso R . . . . . H121 H 0.5302 0.5593 0.9777 0.0398 1.0000 Uiso R . . . . . H122 H 0.4175 0.5510 0.9895 0.0401 1.0000 Uiso R . . . . . H123 H 0.4979 0.6126 1.0237 0.0392 1.0000 Uiso R . . . . . H131 H 0.3791 0.4791 0.7982 0.0303 1.0000 Uiso R . . . . . H141 H 0.2603 0.5450 0.8183 0.0504 1.0000 Uiso R . . . . . H142 H 0.2491 0.5208 0.8829 0.0508 1.0000 Uiso R . . . . . H143 H 0.2190 0.4694 0.8219 0.0510 1.0000 Uiso R . . . . . H151 H 0.3471 0.4593 0.9224 0.0446 1.0000 Uiso R . . . . . H152 H 0.4499 0.4530 0.8985 0.0442 1.0000 Uiso R . . . . . H153 H 0.3494 0.4058 0.8663 0.0443 1.0000 Uiso R . . . . . H181 H 0.6681 0.4363 0.6779 0.0388 1.0000 Uiso R . . . . . H182 H 0.6066 0.4859 0.7039 0.0384 1.0000 Uiso R . . . . . H183 H 0.5645 0.4343 0.6434 0.0389 1.0000 Uiso R . . . . . H191 H 0.7354 0.4454 0.5749 0.0316 1.0000 Uiso R . . . . . H211 H 0.8467 0.4595 0.4929 0.0564 1.0000 Uiso R . . . . . H212 H 0.9222 0.5294 0.5019 0.0559 1.0000 Uiso R . . . . . H213 H 0.8329 0.5131 0.4521 0.0557 1.0000 Uiso R . . . . . H221 H 0.8262 0.6267 0.5256 0.0321 1.0000 Uiso R . . . . . H241 H 0.6929 0.7068 0.6312 0.0445 1.0000 Uiso R . . . . . H242 H 0.8022 0.7238 0.6132 0.0451 1.0000 Uiso R . . . . . H243 H 0.7141 0.7060 0.5610 0.0451 1.0000 Uiso R . . . . . H251 H 0.4453 0.4921 0.6828 0.0301 1.0000 Uiso R . . . . . H261 H 0.3036 0.5239 0.7161 0.0486 1.0000 Uiso R . . . . . H262 H 0.2731 0.4601 0.6658 0.0491 1.0000 Uiso R . . . . . H263 H 0.2717 0.5283 0.6471 0.0488 1.0000 Uiso R . . . . . H271 H 0.4856 0.4903 0.5744 0.0493 1.0000 Uiso R . . . . . H272 H 0.3888 0.4365 0.5854 0.0498 1.0000 Uiso R . . . . . H273 H 0.3798 0.5005 0.5608 0.0499 1.0000 Uiso R . . . . . H281 H 0.5133 0.6954 0.6257 0.0315 1.0000 Uiso R . . . . . H291 H 0.3551 0.6862 0.5796 0.0518 1.0000 Uiso R . . . . . H292 H 0.3365 0.6676 0.6469 0.0512 1.0000 Uiso R . . . . . H293 H 0.3171 0.6122 0.5878 0.0517 1.0000 Uiso R . . . . . H301 H 0.4454 0.5930 0.5244 0.0526 1.0000 Uiso R . . . . . H302 H 0.5145 0.6641 0.5238 0.0528 1.0000 Uiso R . . . . . H303 H 0.5585 0.6090 0.5470 0.0524 1.0000 Uiso R . . . . . H331 H 0.8934 0.8056 0.7165 0.0410 1.0000 Uiso R . . . . . H332 H 0.7779 0.7866 0.7175 0.0413 1.0000 Uiso R . . . . . H333 H 0.8376 0.7371 0.7331 0.0407 1.0000 Uiso R . . . . . H341 H 0.9845 0.8752 0.8025 0.0315 1.0000 Uiso R . . . . . H361 H 1.0322 0.9791 0.9340 0.0659 1.0000 Uiso R . . . . . H362 H 1.0768 0.9238 0.9537 0.0662 1.0000 Uiso R . . . . . H363 H 1.0932 0.9445 0.8874 0.0659 1.0000 Uiso R . . . . . H371 H 0.8867 0.8777 0.9753 0.0325 1.0000 Uiso R . . . . . H391 H 0.7495 0.7748 0.9907 0.0407 1.0000 Uiso R . . . . . H392 H 0.6887 0.8257 0.9782 0.0408 1.0000 Uiso R . . . . . H393 H 0.6573 0.7542 0.9409 0.0406 1.0000 Uiso R . . . . . H401 H 0.6043 0.7745 0.7038 0.0293 1.0000 Uiso R . . . . . H411 H 0.4556 0.8412 0.7351 0.0462 1.0000 Uiso R . . . . . H412 H 0.4851 0.8187 0.6688 0.0463 1.0000 Uiso R . . . . . H413 H 0.4254 0.7658 0.7073 0.0463 1.0000 Uiso R . . . . . H421 H 0.7162 0.8687 0.7724 0.0440 1.0000 Uiso R . . . . . H422 H 0.6270 0.9025 0.7719 0.0430 1.0000 Uiso R . . . . . H423 H 0.6738 0.8826 0.7087 0.0438 1.0000 Uiso R . . . . . H431 H 0.5230 0.7723 0.9037 0.0299 1.0000 Uiso R . . . . . H441 H 0.3992 0.8240 0.8292 0.0500 1.0000 Uiso R . . . . . H442 H 0.3632 0.7536 0.8487 0.0494 1.0000 Uiso R . . . . . H443 H 0.3867 0.8171 0.8993 0.0495 1.0000 Uiso R . . . . . H451 H 0.5672 0.8856 0.9317 0.0477 1.0000 Uiso R . . . . . H452 H 0.6529 0.8733 0.8880 0.0478 1.0000 Uiso R . . . . . H453 H 0.5637 0.8983 0.8621 0.0475 1.0000 Uiso R . . . . . H471 H 0.9285 0.5540 0.8035 0.0355 1.0000 Uiso R . . . . . H481 H 1.0850 0.5736 0.8526 0.0464 1.0000 Uiso R . . . . . H491 H 1.1585 0.6747 0.9182 0.0418 1.0000 Uiso R . . . . . H501 H 1.0702 0.7548 0.9305 0.0362 1.0000 Uiso R . . . . . H511 H 0.9114 0.7356 0.8813 0.0309 1.0000 Uiso R . . . . . H531 H 1.0033 0.6875 0.6314 0.1040 1.0000 Uiso R . . . . . H532 H 1.0226 0.6416 0.5668 0.1061 1.0000 Uiso R . . . . . H541 H 1.0646 0.7788 0.6093 0.0899 1.0000 Uiso R . . . . . H542 H 1.1049 0.7547 0.5429 0.0889 1.0000 Uiso R . . . . . H551 H 1.2742 0.7951 0.5906 0.1966 1.0000 Uiso R . . . . . H552 H 1.2245 0.8217 0.6552 0.1963 1.0000 Uiso R . . . . . H553 H 1.2158 0.8554 0.5904 0.1965 1.0000 Uiso R . . . . . H561 H 1.1085 0.7207 0.7761 0.1435 1.0000 Uiso R . . . . . H562 H 1.0941 0.7574 0.7110 0.1432 1.0000 Uiso R . . . . . H563 H 1.0316 0.7716 0.7770 0.1435 1.0000 Uiso R . . . . . H571 H 1.1858 0.8287 0.8333 0.0940 1.0000 Uiso R . . . . . H572 H 1.2461 0.8133 0.7726 0.0955 1.0000 Uiso R . . . . . H581 H 1.3014 0.9263 0.7687 0.1347 1.0000 Uiso R . . . . . H582 H 1.2391 0.9456 0.8257 0.1341 1.0000 Uiso R . . . . . H591 H 1.2885 1.0261 0.7589 0.1559 1.0000 Uiso R . . . . . H592 H 1.1977 0.9812 0.7130 0.1558 1.0000 Uiso R . . . . . H593 H 1.1799 1.0151 0.7802 0.1556 1.0000 Uiso R . . . . . H601 H 0.5121 0.0042 0.8426 0.1021 1.0000 Uiso R . . . . . H602 H 0.4964 0.0570 0.7973 0.1023 1.0000 Uiso R . . . . . H603 H 0.5986 0.0735 0.8426 0.1021 1.0000 Uiso R . . . . . H611 H 0.5017 0.0825 0.9289 0.0776 1.0000 Uiso R . . . . . H612 H 0.3990 0.0602 0.8802 0.0770 1.0000 Uiso R . . . . . H621 H 0.4695 0.1881 0.9574 0.0929 1.0000 Uiso R . . . . . H622 H 0.3636 0.1613 0.9113 0.0918 1.0000 Uiso R . . . . . H631 H 0.5217 0.2783 0.9096 0.1026 1.0000 Uiso R . . . . . H632 H 0.4291 0.2513 0.8583 0.1032 1.0000 Uiso R . . . . . H633 H 0.4085 0.2757 0.9290 0.1028 1.0000 Uiso R . . . . . H1031 H 0.7211 0.2789 0.7942 0.0418 1.0000 Uiso R . . . . . H1032 H 0.6639 0.2040 0.7785 0.0428 1.0000 Uiso R . . . . . H1033 H 0.6072 0.2558 0.8024 0.0424 1.0000 Uiso R . . . . . H1041 H 0.7369 0.0179 0.7031 0.0301 1.0000 Uiso R . . . . . H1042 H 0.7090 0.0497 0.7667 0.0302 1.0000 Uiso R . . . . . H1061 H 0.4024 0.3191 0.6557 0.0549 1.0000 Uiso R . . . . . H1062 H 0.3698 0.2572 0.6052 0.0558 1.0000 Uiso R . . . . . H1063 H 0.4292 0.3234 0.5868 0.0560 1.0000 Uiso R . . . . . H1071 H 0.5675 0.2715 0.5469 0.0344 1.0000 Uiso R . . . . . H1091 H 0.7908 0.2245 0.5590 0.0515 1.0000 Uiso R . . . . . H1092 H 0.6904 0.2016 0.5176 0.0519 1.0000 Uiso R . . . . . H1093 H 0.7537 0.2764 0.5248 0.0518 1.0000 Uiso R . . . . . H1101 H 0.8842 0.3322 0.7933 0.0403 1.0000 Uiso R . . . . . H1111 H 1.0266 0.4356 0.7505 0.0711 1.0000 Uiso R . . . . . H1112 H 1.0636 0.3807 0.7842 0.0727 1.0000 Uiso R . . . . . H1113 H 1.0057 0.4303 0.8238 0.0727 1.0000 Uiso R . . . . . H1121 H 0.7680 0.3697 0.7317 0.0582 1.0000 Uiso R . . . . . H1122 H 0.8180 0.4204 0.7908 0.0588 1.0000 Uiso R . . . . . H1123 H 0.8545 0.4315 0.7239 0.0590 1.0000 Uiso R . . . . . H1131 H 0.9361 0.2986 0.5886 0.0428 1.0000 Uiso R . . . . . H1141 H 1.1031 0.3453 0.6344 0.0839 1.0000 Uiso R . . . . . H1142 H 1.0717 0.4133 0.6572 0.0845 1.0000 Uiso R . . . . . H1143 H 1.0728 0.3865 0.5848 0.0839 1.0000 Uiso R . . . . . H1151 H 0.8140 0.3605 0.6120 0.0673 1.0000 Uiso R . . . . . H1152 H 0.8906 0.3821 0.5619 0.0676 1.0000 Uiso R . . . . . H1153 H 0.9078 0.4234 0.6299 0.0680 1.0000 Uiso R . . . . . H1181 H 0.6676 0.0715 0.5335 0.0462 1.0000 Uiso R . . . . . H1182 H 0.7454 0.1184 0.5840 0.0460 1.0000 Uiso R . . . . . H1183 H 0.7792 0.0986 0.5184 0.0463 1.0000 Uiso R . . . . . H1191 H 0.6403 -0.0414 0.5200 0.0357 1.0000 Uiso R . . . . . H1211 H 0.6015 -0.1853 0.5696 0.0646 1.0000 Uiso R . . . . . H1212 H 0.5873 -0.1610 0.5074 0.0644 1.0000 Uiso R . . . . . H1213 H 0.6701 -0.1961 0.5171 0.0645 1.0000 Uiso R . . . . . H1221 H 0.8030 -0.1333 0.6144 0.0343 1.0000 Uiso R . . . . . H1241 H 0.9861 -0.0567 0.6595 0.0484 1.0000 Uiso R . . . . . H1242 H 0.9091 -0.0616 0.7096 0.0484 1.0000 Uiso R . . . . . H1243 H 0.9739 0.0082 0.6989 0.0486 1.0000 Uiso R . . . . . H1251 H 0.9436 0.1864 0.5549 0.0488 1.0000 Uiso R . . . . . H1261 H 1.1489 0.2013 0.5360 0.0912 1.0000 Uiso R . . . . . H1262 H 1.1103 0.2570 0.5777 0.0916 1.0000 Uiso R . . . . . H1263 H 1.0766 0.2380 0.5046 0.0919 1.0000 Uiso R . . . . . H1271 H 0.9539 0.1220 0.4637 0.0768 1.0000 Uiso R . . . . . H1272 H 1.0409 0.0957 0.4910 0.0767 1.0000 Uiso R . . . . . H1273 H 0.9305 0.0701 0.5105 0.0766 1.0000 Uiso R . . . . . H1281 H 1.1081 0.0899 0.6810 0.0489 1.0000 Uiso R . . . . . H1291 H 1.2309 0.1592 0.5952 0.0834 1.0000 Uiso R . . . . . H1292 H 1.2212 0.1926 0.6663 0.0825 1.0000 Uiso R . . . . . H1293 H 1.2652 0.1310 0.6553 0.0827 1.0000 Uiso R . . . . . H1301 H 1.1415 0.0147 0.6076 0.0808 1.0000 Uiso R . . . . . H1302 H 1.0336 0.0153 0.5821 0.0802 1.0000 Uiso R . . . . . H1303 H 1.1305 0.0555 0.5520 0.0808 1.0000 Uiso R . . . . . H1331 H 0.8336 -0.0196 0.8094 0.0462 1.0000 Uiso R . . . . . H1332 H 0.9397 0.0164 0.8425 0.0463 1.0000 Uiso R . . . . . H1333 H 0.8980 0.0448 0.7877 0.0451 1.0000 Uiso R . . . . . H1341 H 0.7842 -0.0090 0.9198 0.0371 1.0000 Uiso R . . . . . H1361 H 0.6869 0.0641 1.0502 0.0744 1.0000 Uiso R . . . . . H1362 H 0.6135 0.0130 0.9999 0.0744 1.0000 Uiso R . . . . . H1363 H 0.7129 -0.0012 1.0224 0.0740 1.0000 Uiso R . . . . . H1371 H 0.7024 0.1553 0.9835 0.0399 1.0000 Uiso R . . . . . H1391 H 0.8021 0.2615 0.9452 0.0603 1.0000 Uiso R . . . . . H1392 H 0.7063 0.2345 0.9000 0.0595 1.0000 Uiso R . . . . . H1393 H 0.8122 0.2548 0.8735 0.0594 1.0000 Uiso R . . . . . H1401 H 1.0578 0.1088 0.7959 0.0473 1.0000 Uiso R . . . . . H1421 H 1.1209 0.0932 0.8911 0.0812 1.0000 Uiso R . . . . . H1422 H 1.0271 0.1227 0.9083 0.0804 1.0000 Uiso R . . . . . H1423 H 1.1365 0.1688 0.9193 0.0808 1.0000 Uiso R . . . . . H1431 H 0.9869 0.3037 0.8704 0.0487 1.0000 Uiso R . . . . . H1441 H 1.1409 0.3637 0.9005 0.0718 1.0000 Uiso R . . . . . H1442 H 1.1931 0.3020 0.8970 0.0724 1.0000 Uiso R . . . . . H1443 H 1.1602 0.3291 0.8347 0.0720 1.0000 Uiso R . . . . . H1451 H 1.0017 0.2996 0.9660 0.0831 1.0000 Uiso R . . . . . H1452 H 1.0791 0.2556 0.9642 0.0840 1.0000 Uiso R . . . . . H1453 H 0.9615 0.2224 0.9458 0.0835 1.0000 Uiso R . . . . . H1471 H 0.5722 -0.0322 0.6921 0.0332 1.0000 Uiso R . . . . . H1481 H 0.4116 -0.0811 0.6430 0.0389 1.0000 Uiso R . . . . . H1491 H 0.3234 -0.0195 0.5949 0.0389 1.0000 Uiso R . . . . . H1501 H 0.3993 0.0936 0.5932 0.0377 1.0000 Uiso R . . . . . H1511 H 0.5601 0.1429 0.6399 0.0327 1.0000 Uiso R . . . . . H1512 H 0.8286 0.5554 0.9850 0.0309 1.0000 Uiso R . . . . . H1513 H 0.5018 0.2747 0.7262 0.0317 1.0000 Uiso R . . . . . H521 H 0.9690 0.5664 0.6404 0.1679 1.0000 Uiso R . . . . . H522 H 1.0511 0.6102 0.6907 0.1679 1.0000 Uiso R . . . . . H523 H 1.0826 0.5718 0.6314 0.1679 1.0000 Uiso R . . . . . H1411 H 1.1931 0.1901 0.7645 0.0655 1.0000 Uiso R . . . . . H1412 H 1.2306 0.2161 0.8342 0.0655 1.0000 Uiso R . . . . . H1413 H 1.2315 0.1445 0.8049 0.0655 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 Co1 0.01466(16) 0.01996(17) 0.02066(17) 0.00780(13) 0.00144(13) 0.00217(13) Co101 0.01795(17) 0.02219(18) 0.02135(17) 0.00548(14) 0.00386(13) 0.00108(14) Zr1 0.01403(11) 0.01606(11) 0.01754(11) 0.00572(9) 0.00162(8) 0.00119(9) Zr101 0.01624(11) 0.01839(12) 0.01526(11) 0.00376(9) 0.00176(9) 0.00131(9) P1 0.0147(3) 0.0203(3) 0.0208(3) 0.0082(3) 0.0021(2) 0.0013(2) P2 0.0193(3) 0.0217(3) 0.0202(3) 0.0053(3) -0.0010(2) 0.0042(3) P3 0.0181(3) 0.0181(3) 0.0226(3) 0.0056(3) 0.0008(2) 0.0040(2) P101 0.0199(3) 0.0201(3) 0.0302(4) 0.0076(3) 0.0069(3) 0.0024(3) P102 0.0245(4) 0.0250(4) 0.0316(4) 0.0023(3) 0.0120(3) 0.0031(3) P103 0.0241(4) 0.0323(4) 0.0220(3) 0.0086(3) -0.0040(3) -0.0095(3) O1 0.090(3) 0.115(4) 0.102(3) 0.000(3) -0.028(3) 0.006(3) O2 0.078(3) 0.116(3) 0.093(3) 0.048(3) 0.013(2) 0.022(3) O3 0.0592(19) 0.0549(18) 0.069(2) 0.0058(15) 0.0287(16) 0.0063(15) N1 0.0143(10) 0.0172(10) 0.0189(10) 0.0061(8) 0.0015(8) 0.0012(8) N2 0.0190(10) 0.0209(11) 0.0196(10) 0.0049(8) 0.0028(8) 0.0037(9) N3 0.0153(10) 0.0187(10) 0.0228(11) 0.0047(8) -0.0005(8) 0.0026(8) N4 0.0203(11) 0.0211(11) 0.0228(11) 0.0055(9) 0.0038(9) 0.0043(9) N5 0.0151(10) 0.0189(11) 0.0254(11) 0.0051(9) 0.0002(8) 0.0009(8) N6 0.0238(12) 0.0282(12) 0.0239(12) 0.0079(10) 0.0015(9) 0.0040(10) N7 0.0277(14) 0.0475(17) 0.0394(15) 0.0095(13) 0.0036(12) 0.0110(12) N101 0.0199(11) 0.0220(11) 0.0237(11) 0.0079(9) 0.0043(9) 0.0045(9) N102 0.0229(11) 0.0206(11) 0.0243(11) 0.0011(9) 0.0062(9) 0.0024(9) N103 0.0228(11) 0.0233(11) 0.0171(10) 0.0065(9) -0.0006(8) -0.0047(9) N104 0.0187(10) 0.0220(11) 0.0192(10) 0.0056(9) 0.0000(8) 0.0029(9) N105 0.0190(11) 0.0193(11) 0.0221(11) 0.0051(9) -0.0016(8) 0.0027(9) N106 0.0295(13) 0.0283(13) 0.0303(13) 0.0054(10) 0.0070(10) 0.0019(11) N107 0.0325(15) 0.0385(16) 0.0495(18) 0.0031(13) 0.0145(13) -0.0060(13) C1 0.0174(12) 0.0211(12) 0.0193(12) 0.0082(10) 0.0047(9) 0.0033(10) C2 0.0182(12) 0.0240(13) 0.0196(12) 0.0084(10) 0.0033(9) 0.0035(10) C3 0.0205(13) 0.0257(14) 0.0228(13) 0.0049(11) -0.0019(10) 0.0024(11) C4 0.0221(13) 0.0340(15) 0.0232(13) 0.0097(12) 0.0018(10) 0.0071(11) C5 0.0263(14) 0.0373(16) 0.0307(15) 0.0147(13) 0.0073(12) 0.0134(13) C6 0.0392(19) 0.052(2) 0.051(2) 0.0216(18) 0.0062(16) 0.0257(17) C7 0.0339(16) 0.0235(14) 0.0327(15) 0.0127(12) 0.0130(12) 0.0116(12) C8 0.0241(13) 0.0203(13) 0.0219(12) 0.0069(10) 0.0075(10) 0.0032(10) C9 0.0337(15) 0.0189(13) 0.0269(14) 0.0047(11) 0.0059(12) 0.0017(11) C10 0.0209(13) 0.0237(13) 0.0227(13) 0.0078(10) 0.0033(10) 0.0043(10) C11 0.0320(16) 0.0404(18) 0.0332(16) 0.0106(14) 0.0095(13) 0.0160(14) C12 0.0295(15) 0.0305(15) 0.0225(13) 0.0108(11) 0.0063(11) 0.0079(12) C13 0.0170(12) 0.0258(14) 0.0279(14) 0.0075(11) 0.0006(10) -0.0024(10) C14 0.0187(13) 0.0375(17) 0.0432(18) 0.0156(14) 0.0027(12) -0.0016(12) C15 0.0240(14) 0.0304(15) 0.0338(15) 0.0151(13) 0.0019(12) -0.0023(12) C16 0.0201(12) 0.0239(13) 0.0181(12) 0.0048(10) 0.0000(10) 0.0040(10) C17 0.0213(13) 0.0254(13) 0.0213(12) 0.0045(10) -0.0006(10) 0.0054(11) C18 0.0261(14) 0.0213(13) 0.0310(15) 0.0079(11) 0.0021(11) 0.0036(11) C19 0.0282(14) 0.0271(14) 0.0244(13) 0.0042(11) -0.0015(11) 0.0109(12) C20 0.0286(15) 0.0376(16) 0.0204(13) 0.0051(12) 0.0010(11) 0.0152(13) C21 0.0447(19) 0.049(2) 0.0268(15) 0.0091(14) 0.0113(14) 0.0248(16) C22 0.0273(14) 0.0341(15) 0.0205(13) 0.0105(11) 0.0059(11) 0.0070(12) C23 0.0222(13) 0.0248(13) 0.0201(12) 0.0066(10) 0.0009(10) 0.0038(11) C24 0.0402(17) 0.0245(14) 0.0258(14) 0.0095(11) 0.0087(12) 0.0055(12) C25 0.0224(13) 0.0231(13) 0.0274(14) 0.0029(11) -0.0039(11) 0.0037(11) C26 0.0225(14) 0.0318(16) 0.0381(17) 0.0055(13) -0.0049(12) -0.0019(12) C27 0.0329(16) 0.0320(16) 0.0307(15) -0.0017(13) -0.0062(13) 0.0065(13) C28 0.0294(15) 0.0292(15) 0.0243(13) 0.0077(11) -0.0012(11) 0.0102(12) C29 0.0342(17) 0.0409(18) 0.0313(16) 0.0117(14) -0.0038(13) 0.0133(14) C30 0.0420(18) 0.0440(19) 0.0243(14) 0.0107(13) -0.0006(13) 0.0177(15) C31 0.0178(12) 0.0181(12) 0.0261(13) 0.0062(10) -0.0007(10) 0.0020(10) C32 0.0207(13) 0.0192(12) 0.0278(14) 0.0076(10) 0.0009(10) 0.0042(10) C33 0.0249(14) 0.0267(14) 0.0302(15) 0.0089(12) 0.0059(11) 0.0038(11) C34 0.0195(13) 0.0247(14) 0.0351(15) 0.0124(12) 0.0018(11) 0.0022(11) C35 0.0195(13) 0.0227(13) 0.0377(16) 0.0090(12) -0.0052(11) -0.0006(11) C36 0.0305(17) 0.043(2) 0.047(2) 0.0135(16) -0.0106(15) -0.0114(15) C37 0.0268(14) 0.0229(13) 0.0283(14) 0.0041(11) -0.0052(11) 0.0011(11) C38 0.0219(13) 0.0190(12) 0.0278(14) 0.0065(10) -0.0006(11) 0.0026(10) C39 0.0284(14) 0.0257(14) 0.0243(13) 0.0055(11) 0.0001(11) 0.0017(11) C40 0.0267(14) 0.0234(13) 0.0271(14) 0.0097(11) 0.0025(11) 0.0076(11) C41 0.0277(15) 0.0338(16) 0.0338(16) 0.0128(13) -0.0014(12) 0.0090(13) C42 0.0269(14) 0.0251(14) 0.0378(16) 0.0139(12) 0.0019(12) 0.0041(12) C43 0.0258(14) 0.0235(13) 0.0269(14) 0.0026(11) 0.0020(11) 0.0075(11) C44 0.0293(15) 0.0351(17) 0.0373(17) 0.0010(13) 0.0041(13) 0.0145(13) C45 0.0362(17) 0.0222(14) 0.0381(17) 0.0003(12) 0.0037(13) 0.0091(12) C46 0.0156(12) 0.0279(14) 0.0221(12) 0.0097(11) 0.0031(10) 0.0028(10) C47 0.0231(14) 0.0326(16) 0.0342(16) 0.0013(13) 0.0008(12) 0.0097(12) C48 0.0234(15) 0.048(2) 0.049(2) 0.0058(16) 0.0001(14) 0.0186(14) C49 0.0181(13) 0.052(2) 0.0358(17) 0.0090(15) -0.0022(12) 0.0094(13) C50 0.0213(13) 0.0354(16) 0.0296(15) 0.0087(12) -0.0033(11) 0.0014(12) C51 0.0201(13) 0.0272(14) 0.0302(14) 0.0086(12) 0.0004(11) 0.0040(11) C52 0.071(4) 0.173(8) 0.148(7) -0.002(6) -0.063(5) -0.017(5) C53 0.061(3) 0.075(4) 0.125(5) 0.031(4) 0.037(3) 0.003(3) C54 0.083(4) 0.088(4) 0.056(3) 0.026(3) 0.021(3) 0.020(3) C55 0.159(8) 0.129(6) 0.071(4) 0.002(4) -0.006(5) -0.013(6) C56 0.103(5) 0.109(5) 0.091(4) 0.032(4) 0.032(4) 0.048(4) C57 0.053(3) 0.097(4) 0.095(4) 0.009(3) -0.008(3) 0.038(3) C58 0.152(7) 0.058(3) 0.116(5) -0.016(3) -0.072(5) 0.033(4) C59 0.089(4) 0.106(5) 0.111(5) 0.025(4) 0.044(4) 0.003(4) C60 0.062(3) 0.071(3) 0.065(3) 0.001(2) 0.008(2) 0.011(2) C61 0.055(3) 0.059(3) 0.076(3) 0.017(2) 0.022(2) 0.005(2) C62 0.046(3) 0.071(3) 0.104(4) 0.001(3) 0.027(3) 0.003(2) C63 0.046(2) 0.056(3) 0.091(4) -0.014(3) 0.023(2) 0.004(2) C101 0.0230(13) 0.0166(12) 0.0278(14) 0.0058(10) 0.0030(11) 0.0030(10) C102 0.0198(12) 0.0181(12) 0.0290(14) 0.0026(10) 0.0029(10) 0.0008(10) C103 0.0270(14) 0.0297(15) 0.0254(14) 0.0037(11) 0.0066(11) 0.0041(12) C104 0.0212(13) 0.0205(13) 0.0364(16) 0.0009(11) 0.0044(11) 0.0023(11) C105 0.0233(14) 0.0172(13) 0.0404(16) 0.0045(12) -0.0036(12) 0.0014(11) C106 0.0231(15) 0.0304(16) 0.056(2) 0.0097(15) -0.0026(14) 0.0050(12) C107 0.0295(15) 0.0237(14) 0.0311(15) 0.0100(12) -0.0031(12) 0.0040(11) C108 0.0300(15) 0.0233(13) 0.0274(14) 0.0097(11) 0.0026(11) 0.0066(11) C109 0.0452(19) 0.0394(18) 0.0269(15) 0.0144(13) 0.0085(13) 0.0178(15) C110 0.0213(14) 0.0259(15) 0.0476(19) -0.0037(13) 0.0062(13) 0.0013(12) C111 0.0304(18) 0.0350(19) 0.069(3) -0.0106(18) -0.0004(17) -0.0025(14) C112 0.0269(16) 0.0239(15) 0.064(2) 0.0027(15) 0.0119(15) 0.0021(12) C113 0.0280(15) 0.0404(18) 0.0485(19) 0.0275(16) 0.0129(14) 0.0088(14) C114 0.0307(18) 0.063(3) 0.083(3) 0.050(2) 0.0168(19) 0.0069(17) C115 0.0366(18) 0.042(2) 0.063(2) 0.0311(18) 0.0084(17) 0.0090(15) C116 0.0250(13) 0.0223(13) 0.0216(13) -0.0004(10) 0.0072(10) 0.0025(11) C117 0.0332(15) 0.0247(14) 0.0199(13) 0.0025(11) 0.0066(11) 0.0064(12) C118 0.0406(17) 0.0289(15) 0.0223(14) 0.0031(11) 0.0000(12) 0.0085(13) C119 0.0343(16) 0.0310(15) 0.0204(13) 0.0007(11) 0.0017(11) 0.0043(13) C120 0.0348(16) 0.0236(14) 0.0260(14) 0.0005(11) 0.0058(12) 0.0006(12) C121 0.047(2) 0.0284(16) 0.044(2) 0.0027(14) -0.0003(16) -0.0032(15) C122 0.0329(16) 0.0225(14) 0.0298(15) 0.0041(11) 0.0090(12) 0.0052(12) C123 0.0260(14) 0.0252(14) 0.0255(14) 0.0019(11) 0.0062(11) 0.0062(11) C124 0.0327(16) 0.0279(15) 0.0362(16) 0.0020(13) 0.0016(13) 0.0082(13) C125 0.045(2) 0.0407(19) 0.0321(16) 0.0048(14) 0.0181(15) 0.0032(15) C126 0.064(3) 0.059(3) 0.049(2) 0.011(2) 0.027(2) -0.010(2) C127 0.062(3) 0.049(2) 0.0350(18) -0.0039(16) 0.0225(18) 0.0030(19) C128 0.0265(16) 0.0339(17) 0.063(2) 0.0024(16) 0.0112(15) 0.0068(13) C129 0.0305(18) 0.048(2) 0.084(3) 0.001(2) 0.0159(19) 0.0075(16) C130 0.047(2) 0.041(2) 0.076(3) 0.0003(19) 0.029(2) 0.0179(17) C131 0.0193(12) 0.0257(13) 0.0175(12) 0.0066(10) -0.0038(10) -0.0057(10) C132 0.0206(13) 0.0283(14) 0.0217(13) 0.0064(11) -0.0059(10) -0.0019(11) C133 0.0271(15) 0.0300(15) 0.0339(16) 0.0077(12) -0.0051(12) 0.0040(12) C134 0.0291(15) 0.0285(15) 0.0289(15) 0.0134(12) -0.0064(12) -0.0063(12) C135 0.0292(15) 0.0403(17) 0.0237(14) 0.0137(13) -0.0015(12) -0.0085(13) C136 0.049(2) 0.057(2) 0.0326(17) 0.0212(17) 0.0067(15) -0.0113(18) C137 0.0312(16) 0.0424(18) 0.0213(14) 0.0054(13) 0.0029(12) 0.0007(13) C138 0.0295(15) 0.0314(15) 0.0196(13) 0.0043(11) -0.0001(11) -0.0006(12) C139 0.061(2) 0.0338(17) 0.0244(15) 0.0029(13) 0.0042(15) 0.0121(16) C140 0.0250(15) 0.0442(19) 0.0455(19) 0.0197(16) -0.0068(14) -0.0022(14) C141 0.0289(18) 0.064(3) 0.074(3) 0.028(2) 0.0010(18) 0.0091(18) C142 0.042(2) 0.058(2) 0.053(2) 0.0297(19) -0.0217(17) -0.0112(18) C143 0.046(2) 0.0401(19) 0.0262(15) 0.0008(14) 0.0020(14) -0.0189(15) C144 0.046(2) 0.045(2) 0.0347(18) -0.0004(15) -0.0010(15) -0.0163(17) C145 0.052(2) 0.064(3) 0.0257(16) 0.0065(16) -0.0042(15) -0.028(2) C146 0.0184(12) 0.0251(13) 0.0193(12) 0.0030(10) -0.0015(10) 0.0041(10) C147 0.0208(13) 0.0262(14) 0.0342(15) 0.0092(12) -0.0025(11) 0.0028(11) C148 0.0242(14) 0.0272(15) 0.0434(18) 0.0094(13) -0.0054(13) -0.0010(12) C149 0.0218(14) 0.0347(16) 0.0362(16) 0.0041(13) -0.0089(12) 0.0020(12) C150 0.0281(15) 0.0328(16) 0.0338(16) 0.0042(13) -0.0074(12) 0.0104(13) C151 0.0262(14) 0.0240(14) 0.0297(14) 0.0032(11) -0.0050(11) 0.0052(11) _refine_ls_extinction_method None _oxford_refine_ls_scale 0.078375(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 Co1 . Zr1 . 2.6981(4) yes Co1 . P1 . 2.2599(7) yes Co1 . P2 . 2.2501(8) yes Co1 . P3 . 2.2455(8) yes Co1 . N6 . 1.852(2) yes Co101 . Zr101 . 2.7155(4) yes Co101 . P101 . 2.2413(8) yes Co101 . P102 . 2.2589(9) yes Co101 . P103 . 2.2416(8) yes Co101 . N106 . 1.841(3) yes Zr1 . P1 . 2.9465(7) yes Zr1 . P2 . 2.9674(7) yes Zr1 . P3 . 2.9631(7) yes Zr1 . N1 . 2.158(2) yes Zr1 . N2 . 2.169(2) yes Zr1 . N3 . 2.183(2) yes Zr1 . N4 . 2.265(2) yes Zr1 . N5 . 2.137(2) yes Zr101 . P101 . 2.9588(8) yes Zr101 . P102 . 2.9650(8) yes Zr101 . P103 . 2.9495(8) yes Zr101 . N101 . 2.179(2) yes Zr101 . N102 . 2.156(2) yes Zr101 . N103 . 2.168(2) yes Zr101 . N104 . 2.269(2) yes Zr101 . N105 . 2.135(2) yes P1 . N1 . 1.682(2) yes P1 . C10 . 1.858(3) yes P1 . C13 . 1.866(3) yes P2 . N2 . 1.686(2) yes P2 . C25 . 1.869(3) yes P2 . C28 . 1.875(3) yes P3 . N3 . 1.687(2) yes P3 . C40 . 1.873(3) yes P3 . C43 . 1.874(3) yes P101 . N101 . 1.691(2) yes P101 . C110 . 1.871(3) yes P101 . C113 . 1.861(3) yes P102 . N102 . 1.681(2) yes P102 . C125 . 1.865(4) yes P102 . C128 . 1.860(4) yes P103 . N103 . 1.690(2) yes P103 . C140 . 1.885(4) yes P103 . C143 . 1.850(3) yes O1 . C53 . 1.287(6) yes O1 . C54 . 1.453(7) yes O2 . C57 . 1.511(7) yes O2 . C58 . 1.280(7) yes O3 . C61 . 1.407(5) yes O3 . C62 . 1.363(5) yes N1 . C1 . 1.435(3) yes N2 . C16 . 1.442(3) yes N3 . C31 . 1.439(3) yes N4 . N5 . 1.435(3) yes N4 . H41 . 0.886 no N4 . H42 . 0.884 no N5 . C46 . 1.398(3) yes N6 . N7 . 1.088(3) yes N101 . C101 . 1.436(3) yes N102 . C116 . 1.437(3) yes N103 . C131 . 1.441(3) yes N104 . N105 . 1.436(3) yes N104 . H1041 . 0.877 no N104 . H1042 . 0.875 no N105 . C146 . 1.399(3) yes N106 . N107 . 1.094(4) yes C1 . C2 . 1.416(4) yes C1 . C8 . 1.410(4) yes C2 . C3 . 1.502(4) yes C2 . C4 . 1.387(4) yes C3 . H31 . 0.949 no C3 . H32 . 0.959 no C3 . H33 . 0.952 no C4 . C5 . 1.377(4) yes C4 . H1512 . 0.939 no C5 . C6 . 1.514(4) yes C5 . C7 . 1.386(4) yes C6 . H61 . 0.950 no C6 . H62 . 0.949 no C6 . H63 . 0.962 no C7 . C8 . 1.395(4) yes C7 . H71 . 0.927 no C8 . C9 . 1.506(4) yes C9 . H91 . 0.949 no C9 . H92 . 0.957 no C9 . H93 . 0.949 no C10 . C11 . 1.529(4) yes C10 . C12 . 1.533(4) yes C10 . H101 . 0.985 no C11 . H111 . 0.952 no C11 . H112 . 0.950 no C11 . H113 . 0.952 no C12 . H121 . 0.950 no C12 . H122 . 0.959 no C12 . H123 . 0.959 no C13 . C14 . 1.528(4) yes C13 . C15 . 1.544(4) yes C13 . H131 . 0.984 no C14 . H141 . 0.946 no C14 . H142 . 0.953 no C14 . H143 . 0.961 no C15 . H151 . 0.950 no C15 . H152 . 0.959 no C15 . H153 . 0.960 no C16 . C17 . 1.405(4) yes C16 . C23 . 1.415(4) yes C17 . C18 . 1.508(4) yes C17 . C19 . 1.383(4) yes C18 . H181 . 0.965 no C18 . H182 . 0.957 no C18 . H183 . 0.972 no C19 . C20 . 1.381(4) yes C19 . H191 . 0.938 no C20 . C21 . 1.502(4) yes C20 . C22 . 1.389(4) yes C21 . H211 . 0.948 no C21 . H212 . 0.942 no C21 . H213 . 0.960 no C22 . C23 . 1.396(4) yes C22 . H221 . 0.926 no C23 . C24 . 1.504(4) yes C24 . H241 . 0.950 no C24 . H242 . 0.950 no C24 . H243 . 0.962 no C25 . C26 . 1.537(4) yes C25 . C27 . 1.525(4) yes C25 . H251 . 0.970 no C26 . H261 . 0.954 no C26 . H262 . 0.959 no C26 . H263 . 0.948 no C27 . H271 . 0.957 no C27 . H272 . 0.955 no C27 . H273 . 0.953 no C28 . C29 . 1.530(4) yes C28 . C30 . 1.540(4) yes C28 . H281 . 0.979 no C29 . H291 . 0.961 no C29 . H292 . 0.966 no C29 . H293 . 0.966 no C30 . H301 . 0.957 no C30 . H302 . 0.955 no C30 . H303 . 0.964 no C31 . C32 . 1.410(4) yes C31 . C38 . 1.409(4) yes C32 . C33 . 1.501(4) yes C32 . C34 . 1.398(4) yes C33 . H331 . 0.959 no C33 . H332 . 0.947 no C33 . H333 . 0.948 no C34 . C35 . 1.381(4) yes C34 . H341 . 0.944 no C35 . C36 . 1.508(4) yes C35 . C37 . 1.383(4) yes C36 . H361 . 0.958 no C36 . H362 . 0.947 no C36 . H363 . 0.952 no C37 . C38 . 1.396(4) yes C37 . H371 . 0.936 no C38 . C39 . 1.501(4) yes C39 . H391 . 0.968 no C39 . H392 . 0.955 no C39 . H393 . 0.962 no C40 . C41 . 1.531(4) yes C40 . C42 . 1.533(4) yes C40 . H401 . 0.979 no C41 . H411 . 0.950 no C41 . H412 . 0.957 no C41 . H413 . 0.965 no C42 . H421 . 0.967 no C42 . H422 . 0.963 no C42 . H423 . 0.970 no C43 . C44 . 1.532(4) yes C43 . C45 . 1.540(4) yes C43 . H431 . 0.983 no C44 . H441 . 0.953 no C44 . H442 . 0.967 no C44 . H443 . 0.961 no C45 . H451 . 0.968 no C45 . H452 . 0.957 no C45 . H453 . 0.964 no C46 . C47 . 1.388(4) yes C46 . C51 . 1.407(4) yes C47 . C48 . 1.390(4) yes C47 . H471 . 0.927 no C48 . C49 . 1.378(5) yes C48 . H481 . 0.930 no C49 . C50 . 1.380(5) yes C49 . H491 . 0.933 no C50 . C51 . 1.388(4) yes C50 . H501 . 0.930 no C51 . H511 . 0.930 no C52 . C53 . 1.577(10) yes C52 . H521 . 0.950 no C52 . H522 . 0.950 no C52 . H523 . 0.950 no C53 . H531 . 1.008 no C53 . H532 . 0.979 no C54 . C55 . 1.477(9) yes C54 . H541 . 0.994 no C54 . H542 . 0.986 no C55 . H551 . 1.009 no C55 . H552 . 1.007 no C55 . H553 . 1.010 no C56 . C57 . 1.471(8) yes C56 . H561 . 1.030 no C56 . H562 . 1.063 no C56 . H563 . 1.022 no C57 . H571 . 0.993 no C57 . H572 . 0.986 no C58 . C59 . 1.446(8) yes C58 . H581 . 0.980 no C58 . H582 . 0.973 no C59 . H591 . 0.959 no C59 . H592 . 0.952 no C59 . H593 . 0.972 no C60 . C61 . 1.475(6) yes C60 . H601 . 0.974 no C60 . H602 . 0.984 no C60 . H603 . 0.980 no C61 . H611 . 0.995 no C61 . H612 . 1.013 no C62 . C63 . 1.444(7) yes C62 . H621 . 1.008 no C62 . H622 . 1.003 no C63 . H631 . 0.981 no C63 . H632 . 0.977 no C63 . H633 . 0.979 no C101 . C102 . 1.409(4) yes C101 . C108 . 1.405(4) yes C102 . C103 . 1.497(4) yes C102 . C104 . 1.392(4) yes C103 . H1031 . 0.964 no C103 . H1032 . 0.950 no C103 . H1033 . 0.952 no C104 . C105 . 1.384(4) yes C104 . H1513 . 0.941 no C105 . C106 . 1.503(4) yes C105 . C107 . 1.377(4) yes C106 . H1061 . 0.955 no C106 . H1062 . 0.943 no C106 . H1063 . 0.948 no C107 . C108 . 1.395(4) yes C107 . H1071 . 0.933 no C108 . C109 . 1.506(4) yes C109 . H1091 . 0.951 no C109 . H1092 . 0.957 no C109 . H1093 . 0.963 no C110 . C111 . 1.530(4) yes C110 . C112 . 1.538(5) yes C110 . H1101 . 0.992 no C111 . H1111 . 0.986 no C111 . H1112 . 0.993 no C111 . H1113 . 0.984 no C112 . H1121 . 0.953 no C112 . H1122 . 0.966 no C112 . H1123 . 0.962 no C113 . C114 . 1.539(5) yes C113 . C115 . 1.521(5) yes C113 . H1131 . 0.969 no C114 . H1141 . 0.974 no C114 . H1142 . 0.976 no C114 . H1143 . 0.961 no C115 . H1151 . 0.956 no C115 . H1152 . 0.959 no C115 . H1153 . 0.973 no C116 . C117 . 1.412(4) yes C116 . C123 . 1.407(4) yes C117 . C118 . 1.501(4) yes C117 . C119 . 1.389(4) yes C118 . H1181 . 0.957 no C118 . H1182 . 0.950 no C118 . H1183 . 0.953 no C119 . C120 . 1.387(4) yes C119 . H1191 . 0.925 no C120 . C121 . 1.514(4) yes C120 . C122 . 1.378(4) yes C121 . H1211 . 0.949 no C121 . H1212 . 0.938 no C121 . H1213 . 0.955 no C122 . C123 . 1.399(4) yes C122 . H1221 . 0.937 no C123 . C124 . 1.509(4) yes C124 . H1241 . 0.962 no C124 . H1242 . 0.956 no C124 . H1243 . 0.965 no C125 . C126 . 1.527(5) yes C125 . C127 . 1.531(5) yes C125 . H1251 . 0.988 no C126 . H1261 . 0.967 no C126 . H1262 . 0.976 no C126 . H1263 . 0.970 no C127 . H1271 . 0.971 no C127 . H1272 . 0.970 no C127 . H1273 . 0.956 no C128 . C129 . 1.538(5) yes C128 . C130 . 1.531(5) yes C128 . H1281 . 0.973 no C129 . H1291 . 0.983 no C129 . H1292 . 0.974 no C129 . H1293 . 0.970 no C130 . H1301 . 0.962 no C130 . H1302 . 0.970 no C130 . H1303 . 0.972 no C131 . C132 . 1.409(4) yes C131 . C138 . 1.407(4) yes C132 . C133 . 1.497(4) yes C132 . C134 . 1.397(4) yes C133 . H1331 . 0.957 no C133 . H1332 . 0.963 no C133 . H1333 . 0.948 no C134 . C135 . 1.375(5) yes C134 . H1341 . 0.930 no C135 . C136 . 1.514(4) yes C135 . C137 . 1.374(5) yes C136 . H1361 . 0.952 no C136 . H1362 . 0.943 no C136 . H1363 . 0.963 no C137 . C138 . 1.398(4) yes C137 . H1371 . 0.936 no C138 . C139 . 1.500(5) yes C139 . H1391 . 0.953 no C139 . H1392 . 0.953 no C139 . H1393 . 0.958 no C140 . C141 . 1.535(5) yes C140 . C142 . 1.537(5) yes C140 . H1401 . 0.997 no C141 . H1411 . 0.950 no C141 . H1412 . 0.950 no C141 . H1413 . 0.950 no C142 . H1421 . 0.974 no C142 . H1422 . 0.969 no C142 . H1423 . 0.976 no C143 . C144 . 1.552(5) yes C143 . C145 . 1.540(5) yes C143 . H1431 . 0.993 no C144 . H1441 . 0.972 no C144 . H1442 . 0.987 no C144 . H1443 . 0.975 no C145 . H1451 . 0.965 no C145 . H1452 . 0.968 no C145 . H1453 . 0.964 no C146 . C147 . 1.392(4) yes C146 . C151 . 1.399(4) yes C147 . C148 . 1.397(4) yes C147 . H1471 . 0.941 no C148 . C149 . 1.377(4) yes C148 . H1481 . 0.924 no C149 . C150 . 1.385(4) yes C149 . H1491 . 0.933 no C150 . C151 . 1.378(4) yes C150 . H1501 . 0.946 no C151 . H1511 . 0.941 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 Zr1 . Co1 . P1 . 72.31(2) yes Zr1 . Co1 . P2 . 73.06(2) yes P1 . Co1 . P2 . 116.32(3) yes Zr1 . Co1 . P3 . 73.00(2) yes P1 . Co1 . P3 . 110.78(3) yes P2 . Co1 . P3 . 107.69(3) yes Zr1 . Co1 . N6 . 176.60(7) yes P1 . Co1 . N6 . 110.96(7) yes P2 . Co1 . N6 . 104.27(8) yes P3 . Co1 . N6 . 106.18(8) yes Zr101 . Co101 . P101 . 72.59(2) yes Zr101 . Co101 . P102 . 72.52(2) yes P101 . Co101 . P102 . 109.72(3) yes Zr101 . Co101 . P103 . 72.31(2) yes P101 . Co101 . P103 . 108.24(3) yes P102 . Co101 . P103 . 115.97(3) yes Zr101 . Co101 . N106 . 175.63(8) yes P101 . Co101 . N106 . 105.31(9) yes P102 . Co101 . N106 . 111.85(8) yes P103 . Co101 . N106 . 105.13(8) yes Co1 . Zr1 . P1 . 46.946(15) yes Co1 . Zr1 . P2 . 46.502(16) yes P1 . Zr1 . P2 . 80.76(2) yes Co1 . Zr1 . P3 . 46.446(16) yes P1 . Zr1 . P3 . 77.72(2) yes P2 . Zr1 . P3 . 75.48(2) yes Co1 . Zr1 . N1 . 80.69(6) yes P1 . Zr1 . N1 . 34.27(6) yes P2 . Zr1 . N1 . 103.54(6) yes P3 . Zr1 . N1 . 107.97(6) yes Co1 . Zr1 . N2 . 80.37(6) yes P1 . Zr1 . N2 . 110.19(6) yes P2 . Zr1 . N2 . 34.04(6) yes P3 . Zr1 . N2 . 98.26(6) yes N1 . Zr1 . N2 . 119.97(8) yes Co1 . Zr1 . N3 . 79.79(6) yes P1 . Zr1 . N3 . 97.39(6) yes P2 . Zr1 . N3 . 106.09(6) yes P3 . Zr1 . N3 . 34.21(6) yes N1 . Zr1 . N3 . 114.49(8) yes Co1 . Zr1 . N4 . 149.75(6) yes P1 . Zr1 . N4 . 116.68(6) yes P2 . Zr1 . N4 . 113.69(6) yes P3 . Zr1 . N4 . 163.31(6) yes N1 . Zr1 . N4 . 84.05(8) yes Co1 . Zr1 . N5 . 169.10(6) yes P1 . Zr1 . N5 . 127.11(6) yes P2 . Zr1 . N5 . 144.30(6) yes P3 . Zr1 . N5 . 127.18(6) yes N1 . Zr1 . N5 . 95.08(8) yes N2 . Zr1 . N3 . 117.17(8) yes N2 . Zr1 . N4 . 84.95(8) yes N3 . Zr1 . N4 . 130.43(8) yes N2 . Zr1 . N5 . 110.34(9) yes N3 . Zr1 . N5 . 93.02(8) yes N4 . Zr1 . N5 . 37.91(8) yes Co101 . Zr101 . P101 . 46.285(17) yes Co101 . Zr101 . P102 . 46.608(18) yes P101 . Zr101 . P102 . 76.81(2) yes Co101 . Zr101 . P103 . 46.392(17) yes P101 . Zr101 . P103 . 75.87(2) yes P102 . Zr101 . P103 . 80.36(2) yes Co101 . Zr101 . N101 . 79.96(6) yes P101 . Zr101 . N101 . 34.37(6) yes P102 . Zr101 . N101 . 97.25(6) yes P103 . Zr101 . N101 . 106.35(6) yes Co101 . Zr101 . N102 . 79.92(6) yes P101 . Zr101 . N102 . 106.75(6) yes P102 . Zr101 . N102 . 33.88(6) yes P103 . Zr101 . N102 . 102.70(7) yes N101 . Zr101 . N102 . 114.35(9) yes Co101 . Zr101 . N103 . 80.66(6) yes P101 . Zr101 . N103 . 99.05(6) yes P102 . Zr101 . N103 . 110.33(7) yes P103 . Zr101 . N103 . 34.46(6) yes N101 . Zr101 . N103 . 117.33(9) yes Co101 . Zr101 . N104 . 149.57(6) yes P101 . Zr101 . N104 . 164.01(6) yes P102 . Zr101 . N104 . 116.07(6) yes P103 . Zr101 . N104 . 114.34(6) yes N101 . Zr101 . N104 . 130.36(8) yes Co101 . Zr101 . N105 . 169.25(6) yes P101 . Zr101 . N105 . 127.06(6) yes P102 . Zr101 . N105 . 127.75(6) yes P103 . Zr101 . N105 . 144.23(6) yes N101 . Zr101 . N105 . 92.72(8) yes N102 . Zr101 . N103 . 119.77(9) yes N102 . Zr101 . N104 . 83.65(8) yes N103 . Zr101 . N104 . 85.61(8) yes N102 . Zr101 . N105 . 96.18(9) yes N103 . Zr101 . N105 . 109.84(8) yes N104 . Zr101 . N105 . 37.90(8) yes Zr1 . P1 . Co1 . 60.740(18) yes Zr1 . P1 . N1 . 46.24(7) yes Co1 . P1 . N1 . 106.15(8) yes Zr1 . P1 . C10 . 117.71(9) yes Co1 . P1 . C10 . 114.24(9) yes N1 . P1 . C10 . 107.63(12) yes Zr1 . P1 . C13 . 134.05(10) yes Co1 . P1 . C13 . 113.12(9) yes N1 . P1 . C13 . 109.28(12) yes C10 . P1 . C13 . 106.26(13) yes Zr1 . P2 . Co1 . 60.437(19) yes Zr1 . P2 . N2 . 46.07(8) yes Co1 . P2 . N2 . 106.23(8) yes Zr1 . P2 . C25 . 118.03(9) yes Co1 . P2 . C25 . 109.52(10) yes N2 . P2 . C25 . 108.52(12) yes Zr1 . P2 . C28 . 134.21(10) yes Co1 . P2 . C28 . 117.98(10) yes N2 . P2 . C28 . 108.66(12) yes C25 . P2 . C28 . 105.65(13) yes Zr1 . P3 . Co1 . 60.550(19) yes Zr1 . P3 . N3 . 46.67(8) yes Co1 . P3 . N3 . 105.83(8) yes Zr1 . P3 . C40 . 115.42(10) yes Co1 . P3 . C40 . 115.27(10) yes N3 . P3 . C40 . 106.88(12) yes Zr1 . P3 . C43 . 137.11(9) yes Co1 . P3 . C43 . 113.19(9) yes N3 . P3 . C43 . 110.06(12) yes C40 . P3 . C43 . 105.43(13) yes Zr101 . P101 . Co101 . 61.13(2) yes Zr101 . P101 . N101 . 46.68(8) yes Co101 . P101 . N101 . 106.70(8) yes Zr101 . P101 . C110 . 116.71(11) yes Co101 . P101 . C110 . 114.84(11) yes N101 . P101 . C110 . 107.17(12) yes Zr101 . P101 . C113 . 135.27(13) yes Co101 . P101 . C113 . 112.10(11) yes N101 . P101 . C113 . 109.75(14) yes C110 . P101 . C113 . 106.15(16) yes Zr101 . P102 . Co101 . 60.87(2) yes Zr101 . P102 . N102 . 45.63(8) yes Co101 . P102 . N102 . 105.61(8) yes Zr101 . P102 . C125 . 118.43(12) yes Co101 . P102 . C125 . 115.01(12) yes N102 . P102 . C125 . 108.23(14) yes Zr101 . P102 . C128 . 133.64(13) yes Co101 . P102 . C128 . 113.27(12) yes N102 . P102 . C128 . 108.85(14) yes C125 . P102 . C128 . 105.68(18) yes Zr101 . P103 . Co101 . 61.30(2) yes Zr101 . P103 . N103 . 46.57(8) yes Co101 . P103 . N103 . 107.56(8) yes Zr101 . P103 . C140 . 116.92(11) yes Co101 . P103 . C140 . 107.90(12) yes N103 . P103 . C140 . 108.61(13) yes Zr101 . P103 . C143 . 134.87(14) yes Co101 . P103 . C143 . 117.66(11) yes N103 . P103 . C143 . 108.54(14) yes C140 . P103 . C143 . 106.30(18) yes C53 . O1 . C54 . 116.9(5) yes C57 . O2 . C58 . 115.6(5) yes C61 . O3 . C62 . 114.1(4) yes P1 . N1 . Zr1 . 99.49(10) yes P1 . N1 . C1 . 134.43(17) yes Zr1 . N1 . C1 . 125.11(16) yes P2 . N2 . Zr1 . 99.89(10) yes P2 . N2 . C16 . 128.67(18) yes Zr1 . N2 . C16 . 130.15(17) yes P3 . N3 . Zr1 . 99.12(10) yes P3 . N3 . C31 . 128.65(18) yes Zr1 . N3 . C31 . 131.63(17) yes Zr1 . N4 . N5 . 66.19(12) yes Zr1 . N4 . H41 . 115.4 no N5 . N4 . H41 . 110.3 no Zr1 . N4 . H42 . 117.0 no N5 . N4 . H42 . 110.2 no H41 . N4 . H42 . 122.8 no N4 . N5 . Zr1 . 75.90(13) yes N4 . N5 . C46 . 115.1(2) yes Zr1 . N5 . C46 . 165.52(19) yes Co1 . N6 . N7 . 177.6(3) yes P101 . N101 . Zr101 . 98.95(11) yes P101 . N101 . C101 . 127.87(18) yes Zr101 . N101 . C101 . 132.20(17) yes P102 . N102 . Zr101 . 100.49(11) yes P102 . N102 . C116 . 134.11(19) yes Zr101 . N102 . C116 . 124.41(17) yes P103 . N103 . Zr101 . 98.97(10) yes P103 . N103 . C131 . 128.97(18) yes Zr101 . N103 . C131 . 130.86(16) yes Zr101 . N104 . N105 . 66.02(12) yes Zr101 . N104 . H1041 . 114.7 no N105 . N104 . H1041 . 110.8 no Zr101 . N104 . H1042 . 116.4 no N105 . N104 . H1042 . 109.8 no H1041 . N104 . H1042 . 123.9 no N104 . N105 . Zr101 . 76.08(13) yes N104 . N105 . C146 . 115.6(2) yes Zr101 . N105 . C146 . 163.76(18) yes Co101 . N106 . N107 . 178.1(3) yes N1 . C1 . C2 . 119.7(2) yes N1 . C1 . C8 . 121.8(2) yes C2 . C1 . C8 . 117.9(2) yes C1 . C2 . C3 . 122.1(2) yes C1 . C2 . C4 . 119.9(3) yes C3 . C2 . C4 . 118.0(2) yes C2 . C3 . H31 . 111.7 no C2 . C3 . H32 . 111.3 no H31 . C3 . H32 . 108.4 no C2 . C3 . H33 . 110.4 no H31 . C3 . H33 . 108.1 no H32 . C3 . H33 . 106.8 no C2 . C4 . C5 . 122.8(3) yes C2 . C4 . H1512 . 117.9 no C5 . C4 . H1512 . 119.3 no C4 . C5 . C6 . 121.3(3) yes C4 . C5 . C7 . 117.2(3) yes C6 . C5 . C7 . 121.4(3) yes C5 . C6 . H61 . 109.6 no C5 . C6 . H62 . 112.3 no H61 . C6 . H62 . 108.9 no C5 . C6 . H63 . 109.4 no H61 . C6 . H63 . 108.0 no H62 . C6 . H63 . 108.5 no C5 . C7 . C8 . 122.5(3) yes C5 . C7 . H71 . 119.6 no C8 . C7 . H71 . 117.9 no C1 . C8 . C7 . 119.7(3) yes C1 . C8 . C9 . 123.3(2) yes C7 . C8 . C9 . 116.9(3) yes C8 . C9 . H91 . 109.9 no C8 . C9 . H92 . 110.6 no H91 . C9 . H92 . 108.2 no C8 . C9 . H93 . 109.6 no H91 . C9 . H93 . 109.9 no H92 . C9 . H93 . 108.6 no P1 . C10 . C11 . 113.5(2) yes P1 . C10 . C12 . 116.4(2) yes C11 . C10 . C12 . 110.1(2) yes P1 . C10 . H101 . 101.7 no C11 . C10 . H101 . 107.5 no C12 . C10 . H101 . 106.7 no C10 . C11 . H111 . 109.3 no C10 . C11 . H112 . 111.3 no H111 . C11 . H112 . 108.8 no C10 . C11 . H113 . 110.6 no H111 . C11 . H113 . 108.7 no H112 . C11 . H113 . 108.1 no C10 . C12 . H121 . 112.2 no C10 . C12 . H122 . 111.2 no H121 . C12 . H122 . 107.7 no C10 . C12 . H123 . 109.6 no H121 . C12 . H123 . 108.9 no H122 . C12 . H123 . 107.1 no P1 . C13 . C14 . 112.9(2) yes P1 . C13 . C15 . 117.12(19) yes C14 . C13 . C15 . 108.9(2) yes P1 . C13 . H131 . 104.3 no C14 . C13 . H131 . 105.8 no C15 . C13 . H131 . 107.0 no C13 . C14 . H141 . 111.8 no C13 . C14 . H142 . 110.0 no H141 . C14 . H142 . 108.9 no C13 . C14 . H143 . 108.7 no H141 . C14 . H143 . 109.0 no H142 . C14 . H143 . 108.5 no C13 . C15 . H151 . 109.6 no C13 . C15 . H152 . 113.0 no H151 . C15 . H152 . 108.1 no C13 . C15 . H153 . 110.4 no H151 . C15 . H153 . 107.7 no H152 . C15 . H153 . 107.9 no N2 . C16 . C17 . 121.8(2) yes N2 . C16 . C23 . 120.3(2) yes C17 . C16 . C23 . 117.9(2) yes C16 . C17 . C18 . 122.7(2) yes C16 . C17 . C19 . 120.2(3) yes C18 . C17 . C19 . 117.1(3) yes C17 . C18 . H181 . 111.0 no C17 . C18 . H182 . 110.7 no H181 . C18 . H182 . 108.4 no C17 . C18 . H183 . 109.7 no H181 . C18 . H183 . 108.3 no H182 . C18 . H183 . 108.6 no C17 . C19 . C20 . 123.0(3) yes C17 . C19 . H191 . 118.0 no C20 . C19 . H191 . 119.0 no C19 . C20 . C21 . 121.5(3) yes C19 . C20 . C22 . 116.9(3) yes C21 . C20 . C22 . 121.6(3) yes C20 . C21 . H211 . 110.6 no C20 . C21 . H212 . 108.5 no H211 . C21 . H212 . 109.4 no C20 . C21 . H213 . 110.1 no H211 . C21 . H213 . 110.0 no H212 . C21 . H213 . 108.1 no C20 . C22 . C23 . 122.4(3) yes C20 . C22 . H221 . 119.0 no C23 . C22 . H221 . 118.5 no C16 . C23 . C22 . 119.6(3) yes C16 . C23 . C24 . 123.5(3) yes C22 . C23 . C24 . 116.9(2) yes C23 . C24 . H241 . 109.6 no C23 . C24 . H242 . 111.9 no H241 . C24 . H242 . 106.3 no C23 . C24 . H243 . 111.3 no H241 . C24 . H243 . 108.2 no H242 . C24 . H243 . 109.4 no P2 . C25 . C26 . 112.6(2) yes P2 . C25 . C27 . 117.9(2) yes C26 . C25 . C27 . 109.6(2) yes P2 . C25 . H251 . 103.9 no C26 . C25 . H251 . 104.9 no C27 . C25 . H251 . 106.8 no C25 . C26 . H261 . 110.6 no C25 . C26 . H262 . 108.4 no H261 . C26 . H262 . 109.2 no C25 . C26 . H263 . 110.2 no H261 . C26 . H263 . 110.4 no H262 . C26 . H263 . 107.9 no C25 . C27 . H271 . 113.1 no C25 . C27 . H272 . 109.7 no H271 . C27 . H272 . 108.4 no C25 . C27 . H273 . 109.8 no H271 . C27 . H273 . 107.9 no H272 . C27 . H273 . 107.8 no P2 . C28 . C29 . 112.4(2) yes P2 . C28 . C30 . 118.5(2) yes C29 . C28 . C30 . 108.4(2) yes P2 . C28 . H281 . 103.1 no C29 . C28 . H281 . 107.0 no C30 . C28 . H281 . 106.5 no C28 . C29 . H291 . 110.2 no C28 . C29 . H292 . 112.8 no H291 . C29 . H292 . 108.7 no C28 . C29 . H293 . 110.0 no H291 . C29 . H293 . 106.2 no H292 . C29 . H293 . 108.8 no C28 . C30 . H301 . 109.8 no C28 . C30 . H302 . 108.9 no H301 . C30 . H302 . 108.0 no C28 . C30 . H303 . 113.7 no H301 . C30 . H303 . 107.3 no H302 . C30 . H303 . 109.1 no N3 . C31 . C32 . 120.0(2) yes N3 . C31 . C38 . 122.1(2) yes C32 . C31 . C38 . 117.8(2) yes C31 . C32 . C33 . 121.0(2) yes C31 . C32 . C34 . 120.3(3) yes C33 . C32 . C34 . 118.7(2) yes C32 . C33 . H331 . 111.5 no C32 . C33 . H332 . 111.2 no H331 . C33 . H332 . 106.7 no C32 . C33 . H333 . 111.0 no H331 . C33 . H333 . 107.4 no H332 . C33 . H333 . 108.8 no C32 . C34 . C35 . 122.0(3) yes C32 . C34 . H341 . 118.2 no C35 . C34 . H341 . 119.8 no C34 . C35 . C36 . 121.8(3) yes C34 . C35 . C37 . 117.4(3) yes C36 . C35 . C37 . 120.8(3) yes C35 . C36 . H361 . 109.6 no C35 . C36 . H362 . 110.7 no H361 . C36 . H362 . 108.3 no C35 . C36 . H363 . 109.5 no H361 . C36 . H363 . 108.4 no H362 . C36 . H363 . 110.3 no C35 . C37 . C38 . 122.7(3) yes C35 . C37 . H371 . 118.5 no C38 . C37 . H371 . 118.7 no C31 . C38 . C37 . 119.6(3) yes C31 . C38 . C39 . 123.9(2) yes C37 . C38 . C39 . 116.4(3) yes C38 . C39 . H391 . 109.6 no C38 . C39 . H392 . 110.8 no H391 . C39 . H392 . 108.3 no C38 . C39 . H393 . 112.2 no H391 . C39 . H393 . 108.2 no H392 . C39 . H393 . 107.7 no P3 . C40 . C41 . 112.7(2) yes P3 . C40 . C42 . 118.5(2) yes C41 . C40 . C42 . 109.7(2) yes P3 . C40 . H401 . 103.2 no C41 . C40 . H401 . 105.6 no C42 . C40 . H401 . 105.9 no C40 . C41 . H411 . 111.2 no C40 . C41 . H412 . 109.6 no H411 . C41 . H412 . 108.0 no C40 . C41 . H413 . 111.4 no H411 . C41 . H413 . 108.7 no H412 . C41 . H413 . 107.8 no C40 . C42 . H421 . 111.8 no C40 . C42 . H422 . 111.4 no H421 . C42 . H422 . 108.3 no C40 . C42 . H423 . 107.8 no H421 . C42 . H423 . 108.2 no H422 . C42 . H423 . 109.2 no P3 . C43 . C44 . 113.7(2) yes P3 . C43 . C45 . 117.6(2) yes C44 . C43 . C45 . 107.8(2) yes P3 . C43 . H431 . 103.4 no C44 . C43 . H431 . 105.3 no C45 . C43 . H431 . 108.2 no C43 . C44 . H441 . 110.2 no C43 . C44 . H442 . 112.8 no H441 . C44 . H442 . 107.7 no C43 . C44 . H443 . 110.2 no H441 . C44 . H443 . 108.0 no H442 . C44 . H443 . 107.9 no C43 . C45 . H451 . 109.8 no C43 . C45 . H452 . 110.3 no H451 . C45 . H452 . 110.2 no C43 . C45 . H453 . 109.2 no H451 . C45 . H453 . 108.1 no H452 . C45 . H453 . 109.1 no N5 . C46 . C47 . 123.7(3) yes N5 . C46 . C51 . 118.7(2) yes C47 . C46 . C51 . 117.6(3) yes C46 . C47 . C48 . 120.9(3) yes C46 . C47 . H471 . 120.4 no C48 . C47 . H471 . 118.7 no C47 . C48 . C49 . 121.1(3) yes C47 . C48 . H481 . 118.2 no C49 . C48 . H481 . 120.7 no C48 . C49 . C50 . 118.7(3) yes C48 . C49 . H491 . 122.0 no C50 . C49 . H491 . 119.2 no C49 . C50 . C51 . 120.8(3) yes C49 . C50 . H501 . 120.1 no C51 . C50 . H501 . 119.1 no C46 . C51 . C50 . 120.8(3) yes C46 . C51 . H511 . 119.2 no C50 . C51 . H511 . 120.0 no C53 . C52 . H521 . 109.5 no C53 . C52 . H522 . 109.9 no H521 . C52 . H522 . 109.5 no C53 . C52 . H523 . 109.0 no H521 . C52 . H523 . 109.5 no H522 . C52 . H523 . 109.5 no C52 . C53 . O1 . 121.4(6) yes C52 . C53 . H531 . 111.5 no O1 . C53 . H531 . 94.4 no C52 . C53 . H532 . 110.2 no O1 . C53 . H532 . 105.9 no H531 . C53 . H532 . 112.5 no O1 . C54 . C55 . 106.4(5) yes O1 . C54 . H541 . 106.9 no C55 . C54 . H541 . 109.6 no O1 . C54 . H542 . 111.4 no C55 . C54 . H542 . 113.1 no H541 . C54 . H542 . 109.3 no C54 . C55 . H551 . 108.7 no C54 . C55 . H552 . 107.4 no H551 . C55 . H552 . 111.0 no C54 . C55 . H553 . 107.6 no H551 . C55 . H553 . 110.8 no H552 . C55 . H553 . 111.2 no C57 . C56 . H561 . 108.4 no C57 . C56 . H562 . 109.1 no H561 . C56 . H562 . 110.7 no C57 . C56 . H563 . 107.7 no H561 . C56 . H563 . 110.2 no H562 . C56 . H563 . 110.7 no O2 . C57 . C56 . 108.9(4) yes O2 . C57 . H571 . 108.9 no C56 . C57 . H571 . 112.7 no O2 . C57 . H572 . 106.9 no C56 . C57 . H572 . 110.4 no H571 . C57 . H572 . 108.9 no O2 . C58 . C59 . 115.1(6) yes O2 . C58 . H581 . 106.4 no C59 . C58 . H581 . 110.8 no O2 . C58 . H582 . 108.9 no C59 . C58 . H582 . 106.8 no H581 . C58 . H582 . 108.5 no C58 . C59 . H591 . 108.5 no C58 . C59 . H592 . 109.4 no H591 . C59 . H592 . 111.0 no C58 . C59 . H593 . 111.9 no H591 . C59 . H593 . 105.6 no H592 . C59 . H593 . 110.4 no C61 . C60 . H601 . 107.6 no C61 . C60 . H602 . 105.3 no H601 . C60 . H602 . 112.0 no C61 . C60 . H603 . 108.9 no H601 . C60 . H603 . 112.1 no H602 . C60 . H603 . 110.6 no C60 . C61 . O3 . 107.3(4) yes C60 . C61 . H611 . 111.2 no O3 . C61 . H611 . 110.4 no C60 . C61 . H612 . 108.0 no O3 . C61 . H612 . 108.9 no H611 . C61 . H612 . 110.9 no O3 . C62 . C63 . 113.9(4) yes O3 . C62 . H621 . 104.4 no C63 . C62 . H621 . 107.3 no O3 . C62 . H622 . 109.7 no C63 . C62 . H622 . 110.4 no H621 . C62 . H622 . 111.0 no C62 . C63 . H631 . 110.1 no C62 . C63 . H632 . 107.4 no H631 . C63 . H632 . 108.6 no C62 . C63 . H633 . 110.9 no H631 . C63 . H633 . 110.2 no H632 . C63 . H633 . 109.6 no N101 . C101 . C102 . 119.4(2) yes N101 . C101 . C108 . 122.7(3) yes C102 . C101 . C108 . 117.7(3) yes C101 . C102 . C103 . 121.3(3) yes C101 . C102 . C104 . 120.0(3) yes C103 . C102 . C104 . 118.7(3) yes C102 . C103 . H1031 . 111.2 no C102 . C103 . H1032 . 111.5 no H1031 . C103 . H1032 . 108.2 no C102 . C103 . H1033 . 111.8 no H1031 . C103 . H1033 . 106.3 no H1032 . C103 . H1033 . 107.7 no C102 . C104 . C105 . 122.5(3) yes C102 . C104 . H1513 . 117.9 no C105 . C104 . H1513 . 119.5 no C104 . C105 . C106 . 121.4(3) yes C104 . C105 . C107 . 116.9(3) yes C106 . C105 . C107 . 121.7(3) yes C105 . C106 . H1061 . 109.7 no C105 . C106 . H1062 . 110.1 no H1061 . C106 . H1062 . 108.1 no C105 . C106 . H1063 . 112.0 no H1061 . C106 . H1063 . 109.1 no H1062 . C106 . H1063 . 107.8 no C105 . C107 . C108 . 122.7(3) yes C105 . C107 . H1071 . 119.8 no C108 . C107 . H1071 . 117.5 no C101 . C108 . C107 . 119.8(3) yes C101 . C108 . C109 . 124.0(3) yes C107 . C108 . C109 . 116.1(3) yes C108 . C109 . H1091 . 110.0 no C108 . C109 . H1092 . 108.6 no H1091 . C109 . H1092 . 108.1 no C108 . C109 . H1093 . 110.0 no H1091 . C109 . H1093 . 110.5 no H1092 . C109 . H1093 . 109.6 no P101 . C110 . C111 . 113.0(2) yes P101 . C110 . C112 . 118.3(2) yes C111 . C110 . C112 . 109.8(3) yes P101 . C110 . H1101 . 102.6 no C111 . C110 . H1101 . 106.6 no C112 . C110 . H1101 . 105.3 no C110 . C111 . H1111 . 104.0 no C110 . C111 . H1112 . 110.7 no H1111 . C111 . H1112 . 109.7 no C110 . C111 . H1113 . 109.2 no H1111 . C111 . H1113 . 111.6 no H1112 . C111 . H1113 . 111.4 no C110 . C112 . H1121 . 110.3 no C110 . C112 . H1122 . 110.4 no H1121 . C112 . H1122 . 108.7 no C110 . C112 . H1123 . 110.8 no H1121 . C112 . H1123 . 107.6 no H1122 . C112 . H1123 . 109.0 no P101 . C113 . C114 . 113.4(3) yes P101 . C113 . C115 . 118.6(2) yes C114 . C113 . C115 . 107.6(3) yes P101 . C113 . H1131 . 105.1 no C114 . C113 . H1131 . 107.0 no C115 . C113 . H1131 . 104.2 no C113 . C114 . H1141 . 109.7 no C113 . C114 . H1142 . 108.9 no H1141 . C114 . H1142 . 111.4 no C113 . C114 . H1143 . 108.0 no H1141 . C114 . H1143 . 108.6 no H1142 . C114 . H1143 . 110.2 no C113 . C115 . H1151 . 110.6 no C113 . C115 . H1152 . 107.6 no H1151 . C115 . H1152 . 109.0 no C113 . C115 . H1153 . 110.2 no H1151 . C115 . H1153 . 110.0 no H1152 . C115 . H1153 . 109.5 no N102 . C116 . C117 . 119.3(3) yes N102 . C116 . C123 . 121.8(3) yes C117 . C116 . C123 . 118.2(3) yes C116 . C117 . C118 . 122.6(3) yes C116 . C117 . C119 . 119.9(3) yes C118 . C117 . C119 . 117.6(3) yes C117 . C118 . H1181 . 109.5 no C117 . C118 . H1182 . 112.1 no H1181 . C118 . H1182 . 108.0 no C117 . C118 . H1183 . 111.0 no H1181 . C118 . H1183 . 108.3 no H1182 . C118 . H1183 . 107.9 no C117 . C119 . C120 . 122.4(3) yes C117 . C119 . H1191 . 118.6 no C120 . C119 . H1191 . 118.9 no C119 . C120 . C121 . 120.9(3) yes C119 . C120 . C122 . 117.4(3) yes C121 . C120 . C122 . 121.7(3) yes C120 . C121 . H1211 . 111.1 no C120 . C121 . H1212 . 112.2 no H1211 . C121 . H1212 . 107.8 no C120 . C121 . H1213 . 111.5 no H1211 . C121 . H1213 . 106.4 no H1212 . C121 . H1213 . 107.6 no C120 . C122 . C123 . 122.5(3) yes C120 . C122 . H1221 . 119.1 no C123 . C122 . H1221 . 118.4 no C116 . C123 . C122 . 119.6(3) yes C116 . C123 . C124 . 123.9(3) yes C122 . C123 . C124 . 116.5(3) yes C123 . C124 . H1241 . 111.9 no C123 . C124 . H1242 . 111.1 no H1241 . C124 . H1242 . 105.6 no C123 . C124 . H1243 . 112.3 no H1241 . C124 . H1243 . 107.6 no H1242 . C124 . H1243 . 108.1 no P102 . C125 . C126 . 113.6(3) yes P102 . C125 . C127 . 117.4(3) yes C126 . C125 . C127 . 109.5(3) yes P102 . C125 . H1251 . 103.0 no C126 . C125 . H1251 . 105.3 no C127 . C125 . H1251 . 106.9 no C125 . C126 . H1261 . 107.5 no C125 . C126 . H1262 . 110.1 no H1261 . C126 . H1262 . 109.5 no C125 . C126 . H1263 . 108.8 no H1261 . C126 . H1263 . 110.4 no H1262 . C126 . H1263 . 110.4 no C125 . C127 . H1271 . 110.0 no C125 . C127 . H1272 . 110.2 no H1271 . C127 . H1272 . 107.7 no C125 . C127 . H1273 . 112.0 no H1271 . C127 . H1273 . 108.6 no H1272 . C127 . H1273 . 108.1 no P102 . C128 . C129 . 112.7(3) yes P102 . C128 . C130 . 117.5(3) yes C129 . C128 . C130 . 107.8(3) yes P102 . C128 . H1281 . 103.7 no C129 . C128 . H1281 . 105.5 no C130 . C128 . H1281 . 109.0 no C128 . C129 . H1291 . 110.9 no C128 . C129 . H1292 . 109.9 no H1291 . C129 . H1292 . 111.8 no C128 . C129 . H1293 . 107.6 no H1291 . C129 . H1293 . 110.2 no H1292 . C129 . H1293 . 106.2 no C128 . C130 . H1301 . 108.0 no C128 . C130 . H1302 . 110.7 no H1301 . C130 . H1302 . 108.3 no C128 . C130 . H1303 . 109.8 no H1301 . C130 . H1303 . 110.5 no H1302 . C130 . H1303 . 109.5 no N103 . C131 . C132 . 120.6(3) yes N103 . C131 . C138 . 121.1(3) yes C132 . C131 . C138 . 118.2(2) yes C131 . C132 . C133 . 123.1(3) yes C131 . C132 . C134 . 119.4(3) yes C133 . C132 . C134 . 117.5(3) yes C132 . C133 . H1331 . 110.1 no C132 . C133 . H1332 . 111.0 no H1331 . C133 . H1332 . 108.2 no C132 . C133 . H1333 . 110.0 no H1331 . C133 . H1333 . 108.9 no H1332 . C133 . H1333 . 108.7 no C132 . C134 . C135 . 122.9(3) yes C132 . C134 . H1341 . 117.8 no C135 . C134 . H1341 . 119.3 no C134 . C135 . C136 . 121.4(3) yes C134 . C135 . C137 . 117.1(3) yes C136 . C135 . C137 . 121.5(3) yes C135 . C136 . H1361 . 111.1 no C135 . C136 . H1362 . 109.6 no H1361 . C136 . H1362 . 109.5 no C135 . C136 . H1363 . 110.2 no H1361 . C136 . H1363 . 108.0 no H1362 . C136 . H1363 . 108.3 no C135 . C137 . C138 . 123.0(3) yes C135 . C137 . H1371 . 119.6 no C138 . C137 . H1371 . 117.4 no C131 . C138 . C137 . 119.3(3) yes C131 . C138 . C139 . 123.7(3) yes C137 . C138 . C139 . 117.0(3) yes C138 . C139 . H1391 . 110.1 no C138 . C139 . H1392 . 109.2 no H1391 . C139 . H1392 . 108.1 no C138 . C139 . H1393 . 112.6 no H1391 . C139 . H1393 . 108.1 no H1392 . C139 . H1393 . 108.6 no P103 . C140 . C141 . 112.4(2) yes P103 . C140 . C142 . 117.1(3) yes C141 . C140 . C142 . 109.7(3) yes P103 . C140 . H1401 . 104.2 no C141 . C140 . H1401 . 106.4 no C142 . C140 . H1401 . 106.2 no C140 . C141 . H1411 . 109.5 no C140 . C141 . H1412 . 109.4 no H1411 . C141 . H1412 . 109.5 no C140 . C141 . H1413 . 109.5 no H1411 . C141 . H1413 . 109.5 no H1412 . C141 . H1413 . 109.5 no C140 . C142 . H1421 . 111.6 no C140 . C142 . H1422 . 111.8 no H1421 . C142 . H1422 . 110.5 no C140 . C142 . H1423 . 109.1 no H1421 . C142 . H1423 . 107.9 no H1422 . C142 . H1423 . 105.7 no P103 . C143 . C144 . 112.4(3) yes P103 . C143 . C145 . 119.3(3) yes C144 . C143 . C145 . 107.4(3) yes P103 . C143 . H1431 . 105.7 no C144 . C143 . H1431 . 107.5 no C145 . C143 . H1431 . 103.7 no C143 . C144 . H1441 . 103.9 no C143 . C144 . H1442 . 110.8 no H1441 . C144 . H1442 . 112.3 no C143 . C144 . H1443 . 110.6 no H1441 . C144 . H1443 . 107.2 no H1442 . C144 . H1443 . 111.7 no C143 . C145 . H1451 . 104.2 no C143 . C145 . H1452 . 111.2 no H1451 . C145 . H1452 . 109.1 no C143 . C145 . H1453 . 112.2 no H1451 . C145 . H1453 . 108.5 no H1452 . C145 . H1453 . 111.3 no N105 . C146 . C147 . 123.2(2) yes N105 . C146 . C151 . 118.8(2) yes C147 . C146 . C151 . 118.0(2) yes C146 . C147 . C148 . 120.4(3) yes C146 . C147 . H1471 . 119.5 no C148 . C147 . H1471 . 120.1 no C147 . C148 . C149 . 121.0(3) yes C147 . C148 . H1481 . 119.5 no C149 . C148 . H1481 . 119.4 no C148 . C149 . C150 . 118.5(3) yes C148 . C149 . H1491 . 120.4 no C150 . C149 . H1491 . 121.1 no C149 . C150 . C151 . 121.2(3) yes C149 . C150 . H1501 . 119.8 no C151 . C150 . H1501 . 119.0 no C146 . C151 . C150 . 120.8(3) yes C146 . C151 . H1511 . 118.9 no C150 . C151 . H1511 . 120.3 no _iucr_refine_instruction_details_constraints ; # # Punched on 04/08/11 at 17:05:34 # #LIST 12 BLOCK SCALE X'S, U'S RIDE N ( 4,X'S) H ( 41,X'S) H ( 42,X'S) RIDE N ( 104,X'S) H (1041,X'S) H (1042,X'S) RIDE C ( 3,X'S) H ( 31,X'S) H ( 32,X'S) H ( 33,X'S) RIDE C ( 4,X'S) H (1512,X'S) RIDE C ( 6,X'S) H ( 61,X'S) H ( 62,X'S) H ( 63,X'S) RIDE C ( 7,X'S) H ( 71,X'S) RIDE C ( 9,X'S) H ( 91,X'S) H ( 92,X'S) H ( 93,X'S) RIDE C ( 10,X'S) H ( 101,X'S) RIDE C ( 11,X'S) H ( 111,X'S) H ( 112,X'S) H ( 113,X'S) RIDE C ( 12,X'S) H ( 121,X'S) H ( 122,X'S) H ( 123,X'S) RIDE C ( 13,X'S) H ( 131,X'S) RIDE C ( 14,X'S) H ( 141,X'S) H ( 142,X'S) H ( 143,X'S) RIDE C ( 15,X'S) H ( 151,X'S) H ( 152,X'S) H ( 153,X'S) RIDE C ( 18,X'S) H ( 181,X'S) H ( 182,X'S) H ( 183,X'S) RIDE C ( 19,X'S) H ( 191,X'S) RIDE C ( 21,X'S) H ( 211,X'S) H ( 212,X'S) H ( 213,X'S) RIDE C ( 22,X'S) H ( 221,X'S) RIDE C ( 24,X'S) H ( 241,X'S) H ( 242,X'S) H ( 243,X'S) RIDE C ( 25,X'S) H ( 251,X'S) RIDE C ( 26,X'S) H ( 261,X'S) H ( 262,X'S) H ( 263,X'S) RIDE C ( 27,X'S) H ( 271,X'S) H ( 272,X'S) H ( 273,X'S) RIDE C ( 28,X'S) H ( 281,X'S) RIDE C ( 29,X'S) H ( 291,X'S) H ( 292,X'S) H ( 293,X'S) RIDE C ( 30,X'S) H ( 301,X'S) H ( 302,X'S) H ( 303,X'S) RIDE C ( 33,X'S) H ( 331,X'S) H ( 332,X'S) H ( 333,X'S) RIDE C ( 34,X'S) H ( 341,X'S) RIDE C ( 36,X'S) H ( 361,X'S) H ( 362,X'S) H ( 363,X'S) RIDE C ( 37,X'S) H ( 371,X'S) RIDE C ( 39,X'S) H ( 391,X'S) H ( 392,X'S) H ( 393,X'S) RIDE C ( 40,X'S) H ( 401,X'S) RIDE C ( 41,X'S) H ( 411,X'S) H ( 412,X'S) H ( 413,X'S) RIDE C ( 42,X'S) H ( 421,X'S) H ( 422,X'S) H ( 423,X'S) RIDE C ( 43,X'S) H ( 431,X'S) RIDE C ( 44,X'S) H ( 441,X'S) H ( 442,X'S) H ( 443,X'S) RIDE C ( 45,X'S) H ( 451,X'S) H ( 452,X'S) H ( 453,X'S) RIDE C ( 47,X'S) H ( 471,X'S) RIDE C ( 48,X'S) H ( 481,X'S) RIDE C ( 49,X'S) H ( 491,X'S) RIDE C ( 50,X'S) H ( 501,X'S) RIDE C ( 51,X'S) H ( 511,X'S) RIDE C ( 52,X'S) H ( 521,X'S) H ( 522,X'S) H ( 523,X'S) RIDE C ( 53,X'S) H ( 531,X'S) H ( 532,X'S) RIDE C ( 54,X'S) H ( 541,X'S) H ( 542,X'S) RIDE C ( 55,X'S) H ( 551,X'S) H ( 552,X'S) H ( 553,X'S) RIDE C ( 56,X'S) H ( 561,X'S) H ( 562,X'S) H ( 563,X'S) RIDE C ( 57,X'S) H ( 571,X'S) H ( 572,X'S) RIDE C ( 58,X'S) H ( 581,X'S) H ( 582,X'S) RIDE C ( 59,X'S) H ( 591,X'S) H ( 592,X'S) H ( 593,X'S) RIDE C ( 60,X'S) H ( 601,X'S) H ( 602,X'S) H ( 603,X'S) RIDE C ( 61,X'S) H ( 611,X'S) H ( 612,X'S) RIDE C ( 62,X'S) H ( 621,X'S) H ( 622,X'S) RIDE C ( 63,X'S) H ( 631,X'S) H ( 632,X'S) H ( 633,X'S) RIDE C ( 103,X'S) H (1031,X'S) H (1032,X'S) H (1033,X'S) RIDE C ( 104,X'S) H (1513,X'S) RIDE C ( 106,X'S) H (1061,X'S) H (1062,X'S) H (1063,X'S) RIDE C ( 107,X'S) H (1071,X'S) RIDE C ( 109,X'S) H (1091,X'S) H (1092,X'S) H (1093,X'S) RIDE C ( 110,X'S) H (1101,X'S) RIDE C ( 111,X'S) H (1111,X'S) H (1112,X'S) H (1113,X'S) RIDE C ( 112,X'S) H (1121,X'S) H (1122,X'S) H (1123,X'S) RIDE C ( 113,X'S) H (1131,X'S) RIDE C ( 114,X'S) H (1141,X'S) H (1142,X'S) H (1143,X'S) RIDE C ( 115,X'S) H (1151,X'S) H (1152,X'S) H (1153,X'S) RIDE C ( 118,X'S) H (1181,X'S) H (1182,X'S) H (1183,X'S) RIDE C ( 119,X'S) H (1191,X'S) RIDE C ( 121,X'S) H (1211,X'S) H (1212,X'S) H (1213,X'S) RIDE C ( 122,X'S) H (1221,X'S) RIDE C ( 124,X'S) H (1241,X'S) H (1242,X'S) H (1243,X'S) RIDE C ( 125,X'S) H (1251,X'S) RIDE C ( 126,X'S) H (1261,X'S) H (1262,X'S) H (1263,X'S) RIDE C ( 127,X'S) H (1271,X'S) H (1272,X'S) H (1273,X'S) RIDE C ( 128,X'S) H (1281,X'S) RIDE C ( 129,X'S) H (1291,X'S) H (1292,X'S) H (1293,X'S) RIDE C ( 130,X'S) H (1301,X'S) H (1302,X'S) H (1303,X'S) RIDE C ( 133,X'S) H (1331,X'S) H (1332,X'S) H (1333,X'S) RIDE C ( 134,X'S) H (1341,X'S) RIDE C ( 136,X'S) H (1361,X'S) H (1362,X'S) H (1363,X'S) RIDE C ( 137,X'S) H (1371,X'S) RIDE C ( 139,X'S) H (1391,X'S) H (1392,X'S) H (1393,X'S) RIDE C ( 140,X'S) H (1401,X'S) RIDE C ( 141,X'S) H (1411,X'S) H (1412,X'S) H (1413,X'S) RIDE C ( 142,X'S) H (1421,X'S) H (1422,X'S) H (1423,X'S) RIDE C ( 143,X'S) H (1431,X'S) RIDE C ( 144,X'S) H (1441,X'S) H (1442,X'S) H (1443,X'S) RIDE C ( 145,X'S) H (1451,X'S) H (1452,X'S) H (1453,X'S) RIDE C ( 147,X'S) H (1471,X'S) RIDE C ( 148,X'S) H (1481,X'S) RIDE C ( 149,X'S) H (1491,X'S) RIDE C ( 150,X'S) H (1501,X'S) RIDE C ( 151,X'S) H (1511,X'S) END ; _iucr_refine_instruction_details_restraints ; # # Punched on 04/08/11 at 17:05:34 # #LIST 16 NO END ; data_jwn_114 _database_code_depnum_ccdc_archive 'CCDC 892503' #TrackingRef '12660_web_deposit_cif_file_1_ChristineM.Thomas_1342559185.jwn_114.cif' _audit_creation_date 11-07-14 _audit_creation_method CRYSTALS_ver_14.23 _oxford_structure_analysis_title 'jwn_114_0m in P-1' _chemical_name_systematic ? _chemical_melting_point ? _cell_length_a 12.1683(4) _cell_length_b 12.8589(4) _cell_length_c 17.2789(5) _cell_angle_alpha 97.3550(10) _cell_angle_beta 96.2060(10) _cell_angle_gamma 94.278(2) _cell_volume 2654.94(14) _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 0.0033 0.0016 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 0.0061 0.0033 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' P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692 1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Zr -2.9673 0.5597 17.8765 1.2762 10.9480 11.9160 5.4173 0.1176 3.6572 87.6627 2.0693 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 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' _cell_formula_units_Z 2 # Given Formula = C49 H88 Co1 N7 O1 P3 Zr1 # Dc = 1.29 Fooo = 1102.00 Mu = 6.40 M = 1034.36 # Found Formula = C49 H88 Co1 N7 O1 P3 Zr1 # Dc = 1.29 FOOO = 1102.00 Mu = 6.40 M = 1034.36 _chemical_formula_sum 'C49 H88 Co1 N7 O1 P3 Zr1' _chemical_formula_moiety 'C49 H88 Co1 N7 O1 P3 Zr1' _chemical_compound_source ? _chemical_formula_weight 1034.36 _cell_measurement_reflns_used 9794 _cell_measurement_theta_min 3 _cell_measurement_theta_max 30 _cell_measurement_temperature 120 _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_min 0.128 _exptl_crystal_size_mid 0.238 _exptl_crystal_size_max 0.319 _exptl_crystal_density_diffrn 1.294 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 1102 _exptl_absorpt_coefficient_mu 0.640 # Sheldrick geometric approximatio 0.86 0.92 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; Analytical Absorption (De Meulenaer & Tompa, 1965) ; _exptl_absorpt_correction_T_min 0.86 _exptl_absorpt_correction_T_max 0.92 _diffrn_measurement_device_type 'Bruker Kappa Apex2' _diffrn_measurement_device Area _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_method '\f & \w scans' # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'Apex2 (Bruker AXS, 2006)' _computing_cell_refinement 'Apex2 (Bruker AXS, 2006)' _computing_data_reduction 'Apex2 (Bruker AXS, 2006)' _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_ambient_temperature 120 _diffrn_reflns_number 78463 _reflns_number_total 15426 _diffrn_reflns_av_R_equivalents 0.039 # Number of reflections without Friedels Law is 0 # Number of reflections with Friedels Law is 15426 # Theoretical number of reflections is about 31132 _diffrn_reflns_theta_min 1.864 _diffrn_reflns_theta_max 30.055 _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 29.454 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _reflns_limit_h_min -17 _reflns_limit_h_max 16 _reflns_limit_k_min -18 _reflns_limit_k_max 17 _reflns_limit_l_min 0 _reflns_limit_l_max 24 _oxford_diffrn_Wilson_B_factor 0.00 _oxford_diffrn_Wilson_scale 0.00 _atom_sites_solution_primary Direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_diff_density_min -0.46 _refine_diff_density_max 0.79 # 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>-10.0\s(I) _refine_ls_number_reflns 15426 _refine_ls_number_restraints 0 _refine_ls_number_parameters 559 _oxford_refine_ls_R_factor_ref 0.0352 _refine_ls_wR_factor_ref 0.0655 _refine_ls_goodness_of_fit_ref 0.9711 _refine_ls_shift/su_max 0.0024413 _refine_ls_shift/su_mean 0.0000507 # The values computed from all data _oxford_reflns_number_all 15426 _refine_ls_R_factor_all 0.0352 _refine_ls_wR_factor_all 0.0655 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 12688 _refine_ls_R_factor_gt 0.0265 _refine_ls_wR_factor_gt 0.0615 # 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 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= Modified Sheldrick w=1/[\s^2^(F^2^) + ( 0.03P)^2^ + 1.49P] ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 ; # Insert your own references if required - in alphabetical order 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 _atom_site_attached_hydrogens Co1 Co 0.709507(14) 0.298071(14) 0.371437(10) 0.0138 1.0000 Uani . . . . . . Zr1 Zr 0.680056(10) 0.211021(9) 0.216893(7) 0.0119 1.0000 Uani . . . . . . P1 P 0.79171(3) 0.14526(3) 0.360324(19) 0.0140 1.0000 Uani . . . . . . P2 P 0.79477(3) 0.41184(3) 0.302928(19) 0.0148 1.0000 Uani . . . . . . P3 P 0.52419(3) 0.27054(3) 0.33188(2) 0.0155 1.0000 Uani . . . . . . O1 O 0.28393(9) 0.73517(9) 0.19888(6) 0.0272 1.0000 Uani . . . . . . N1 N 0.78887(9) 0.10374(8) 0.26319(6) 0.0138 1.0000 Uani . . . . . . N2 N 0.75109(9) 0.36845(9) 0.20780(6) 0.0148 1.0000 Uani . . . . . . N3 N 0.51089(9) 0.19608(9) 0.24330(6) 0.0149 1.0000 Uani . . . . . . N4 N 0.73398(10) 0.35180(9) 0.47575(7) 0.0196 1.0000 Uani . . . . . . N5 N 0.74855(12) 0.38364(11) 0.53851(8) 0.0284 1.0000 Uani . . . . . . N6 N 0.67188(11) 0.18718(10) 0.09734(7) 0.0256 1.0000 Uani . . . . . . N7 N 0.62313(11) 0.08702(10) 0.10634(7) 0.0242 1.0000 Uani . . . . . . C1 C 0.93880(11) 0.15324(11) 0.40697(8) 0.0178 1.0000 Uani . . . . . . C2 C 0.95148(12) 0.19856(12) 0.49449(8) 0.0228 1.0000 Uani . . . . . . C3 C 0.99948(12) 0.05277(12) 0.39804(9) 0.0229 1.0000 Uani . . . . . . C4 C 0.71343(11) 0.03938(11) 0.40276(8) 0.0183 1.0000 Uani . . . . . . C5 C 0.68413(13) 0.07482(13) 0.48551(9) 0.0260 1.0000 Uani . . . . . . C6 C 0.75945(14) -0.06881(12) 0.40030(9) 0.0265 1.0000 Uani . . . . . . C7 C 0.83238(11) 0.01409(10) 0.22298(7) 0.0142 1.0000 Uani . . . . . . C8 C 0.76394(11) -0.08044(11) 0.19665(8) 0.0173 1.0000 Uani . . . . . . C9 C 0.80767(12) -0.16614(11) 0.15714(8) 0.0202 1.0000 Uani . . . . . . C10 C 0.91784(13) -0.16386(11) 0.14309(8) 0.0215 1.0000 Uani . . . . . . C11 C 0.98305(12) -0.06991(11) 0.16696(8) 0.0193 1.0000 Uani . . . . . . C12 C 0.94299(11) 0.01906(10) 0.20472(7) 0.0153 1.0000 Uani . . . . . . C13 C 0.64426(12) -0.09395(12) 0.21060(9) 0.0238 1.0000 Uani . . . . . . C14 C 0.96346(15) -0.25795(13) 0.10120(11) 0.0332 1.0000 Uani . . . . . . C15 C 1.02263(11) 0.11706(11) 0.22439(8) 0.0193 1.0000 Uani . . . . . . C16 C 0.94980(11) 0.41762(11) 0.31512(8) 0.0181 1.0000 Uani . . . . . . C17 C 1.00043(13) 0.43456(13) 0.40115(9) 0.0258 1.0000 Uani . . . . . . C18 C 1.01408(13) 0.49102(12) 0.26908(9) 0.0254 1.0000 Uani . . . . . . C19 C 0.75857(13) 0.55045(11) 0.32711(8) 0.0206 1.0000 Uani . . . . . . C20 C 0.80941(15) 0.63431(12) 0.28252(10) 0.0285 1.0000 Uani . . . . . . C21 C 0.77966(15) 0.59031(12) 0.41545(9) 0.0284 1.0000 Uani . . . . . . C22 C 0.77059(11) 0.41287(10) 0.13783(7) 0.0149 1.0000 Uani . . . . . . C23 C 0.85481(11) 0.37818(10) 0.09297(8) 0.0156 1.0000 Uani . . . . . . C24 C 0.87021(11) 0.41995(11) 0.02399(8) 0.0184 1.0000 Uani . . . . . . C25 C 0.80424(12) 0.49312(11) -0.00469(8) 0.0190 1.0000 Uani . . . . . . C26 C 0.71933(12) 0.52314(11) 0.03809(8) 0.0195 1.0000 Uani . . . . . . C27 C 0.70066(11) 0.48435(11) 0.10792(8) 0.0172 1.0000 Uani . . . . . . C28 C 0.92811(12) 0.29580(11) 0.11684(8) 0.0202 1.0000 Uani . . . . . . C29 C 0.82269(13) 0.53416(13) -0.08043(9) 0.0269 1.0000 Uani . . . . . . C30 C 0.60369(12) 0.52209(12) 0.14752(9) 0.0236 1.0000 Uani . . . . . . C31 C 0.45758(12) 0.39371(11) 0.31689(9) 0.0208 1.0000 Uani . . . . . . C32 C 0.33400(13) 0.38396(13) 0.28511(10) 0.0295 1.0000 Uani . . . . . . C33 C 0.48140(15) 0.47983(13) 0.38797(10) 0.0303 1.0000 Uani . . . . . . C34 C 0.44157(12) 0.20394(11) 0.39993(8) 0.0200 1.0000 Uani . . . . . . C35 C 0.46230(14) 0.26095(13) 0.48426(9) 0.0282 1.0000 Uani . . . . . . C36 C 0.31572(12) 0.18186(13) 0.37613(10) 0.0278 1.0000 Uani . . . . . . C37 C 0.41766(11) 0.14617(11) 0.19023(8) 0.0166 1.0000 Uani . . . . . . C38 C 0.37012(11) 0.04476(11) 0.19751(8) 0.0169 1.0000 Uani . . . . . . C39 C 0.28834(11) -0.00653(12) 0.13962(8) 0.0204 1.0000 Uani . . . . . . C40 C 0.25063(12) 0.03829(13) 0.07376(8) 0.0236 1.0000 Uani . . . . . . C41 C 0.29878(12) 0.13727(13) 0.06672(8) 0.0243 1.0000 Uani . . . . . . C42 C 0.38107(11) 0.19162(12) 0.12270(8) 0.0202 1.0000 Uani . . . . . . C43 C 0.40514(11) -0.01325(11) 0.26514(8) 0.0201 1.0000 Uani . . . . . . C44 C 0.16109(13) -0.01804(15) 0.01261(9) 0.0325 1.0000 Uani . . . . . . C45 C 0.43035(13) 0.29714(13) 0.10794(9) 0.0268 1.0000 Uani . . . . . . C46 C 0.16543(16) 0.77036(15) 0.29788(11) 0.0370 1.0000 Uani . . . . . . C47 C 0.26586(15) 0.71727(14) 0.27605(10) 0.0326 1.0000 Uani . . . . . . C48 C 0.38239(14) 0.69438(13) 0.17534(10) 0.0292 1.0000 Uani . . . . . . C49 C 0.39746(14) 0.72352(13) 0.09507(10) 0.0310 1.0000 Uani . . . . . . H11 H 0.9770 0.2040 0.3797 0.0210 1.0000 Uiso R . . . . . H21 H 0.9161 0.2625 0.5032 0.0331 1.0000 Uiso R . . . . . H22 H 1.0289 0.2136 0.5131 0.0332 1.0000 Uiso R . . . . . H23 H 0.9207 0.1492 0.5249 0.0336 1.0000 Uiso R . . . . . H31 H 0.9792 0.0083 0.4362 0.0332 1.0000 Uiso R . . . . . H32 H 0.9823 0.0143 0.3464 0.0320 1.0000 Uiso R . . . . . H33 H 1.0792 0.0723 0.4098 0.0336 1.0000 Uiso R . . . . . H41 H 0.6435 0.0292 0.3682 0.0214 1.0000 Uiso R . . . . . H51 H 0.6247 0.0273 0.4976 0.0380 1.0000 Uiso R . . . . . H52 H 0.7478 0.0752 0.5243 0.0383 1.0000 Uiso R . . . . . H53 H 0.6597 0.1459 0.4889 0.0391 1.0000 Uiso R . . . . . H61 H 0.7005 -0.1202 0.4051 0.0392 1.0000 Uiso R . . . . . H62 H 0.7905 -0.0883 0.3519 0.0367 1.0000 Uiso R . . . . . H63 H 0.8155 -0.0696 0.4447 0.0402 1.0000 Uiso R . . . . . H64 H 0.6739 0.2110 0.0528 0.0363 1.0000 Uiso R . . . . . H71 H 0.6678 0.0336 0.0912 0.0370 1.0000 Uiso R . . . . . H72 H 0.5472 0.0764 0.0877 0.0374 1.0000 Uiso R . . . . . H91 H 0.7619 -0.2277 0.1407 0.0237 1.0000 Uiso R . . . . . H111 H 1.0576 -0.0649 0.1570 0.0235 1.0000 Uiso R . . . . . H131 H 0.6151 -0.0289 0.2213 0.0363 1.0000 Uiso R . . . . . H132 H 0.6016 -0.1318 0.1647 0.0373 1.0000 Uiso R . . . . . H133 H 0.6355 -0.1329 0.2536 0.0377 1.0000 Uiso R . . . . . H141 H 0.9377 -0.2663 0.0478 0.0511 1.0000 Uiso R . . . . . H142 H 0.9398 -0.3202 0.1206 0.0512 1.0000 Uiso R . . . . . H143 H 1.0421 -0.2513 0.1085 0.0494 1.0000 Uiso R . . . . . H151 H 0.9863 0.1765 0.2462 0.0277 1.0000 Uiso R . . . . . H152 H 1.0537 0.1330 0.1782 0.0292 1.0000 Uiso R . . . . . H153 H 1.0826 0.1080 0.2620 0.0288 1.0000 Uiso R . . . . . H161 H 0.9623 0.3450 0.2941 0.0218 1.0000 Uiso R . . . . . H171 H 0.9557 0.3978 0.4328 0.0383 1.0000 Uiso R . . . . . H172 H 1.0736 0.4123 0.4065 0.0392 1.0000 Uiso R . . . . . H173 H 1.0054 0.5083 0.4222 0.0373 1.0000 Uiso R . . . . . H181 H 1.0857 0.4661 0.2647 0.0372 1.0000 Uiso R . . . . . H182 H 0.9755 0.4948 0.2169 0.0365 1.0000 Uiso R . . . . . H183 H 1.0253 0.5602 0.2984 0.0374 1.0000 Uiso R . . . . . H191 H 0.6781 0.5458 0.3131 0.0255 1.0000 Uiso R . . . . . H201 H 0.8842 0.6577 0.3061 0.0424 1.0000 Uiso R . . . . . H202 H 0.7653 0.6937 0.2856 0.0424 1.0000 Uiso R . . . . . H203 H 0.8117 0.6089 0.2275 0.0418 1.0000 Uiso R . . . . . H211 H 0.7508 0.6581 0.4237 0.0421 1.0000 Uiso R . . . . . H212 H 0.8581 0.5999 0.4329 0.0434 1.0000 Uiso R . . . . . H213 H 0.7438 0.5434 0.4466 0.0421 1.0000 Uiso R . . . . . H241 H 0.9278 0.3968 -0.0044 0.0218 1.0000 Uiso R . . . . . H261 H 0.6710 0.5716 0.0194 0.0224 1.0000 Uiso R . . . . . H281 H 0.9631 0.2655 0.0735 0.0313 1.0000 Uiso R . . . . . H282 H 0.9858 0.3238 0.1582 0.0302 1.0000 Uiso R . . . . . H283 H 0.8863 0.2414 0.1343 0.0314 1.0000 Uiso R . . . . . H291 H 0.8927 0.5248 -0.0952 0.0430 1.0000 Uiso R . . . . . H292 H 0.8159 0.6067 -0.0756 0.0435 1.0000 Uiso R . . . . . H293 H 0.7703 0.5061 -0.1206 0.0447 1.0000 Uiso R . . . . . H301 H 0.5877 0.4810 0.1876 0.0339 1.0000 Uiso R . . . . . H302 H 0.5376 0.5154 0.1095 0.0352 1.0000 Uiso R . . . . . H303 H 0.6175 0.5958 0.1701 0.0347 1.0000 Uiso R . . . . . H311 H 0.4991 0.4176 0.2753 0.0253 1.0000 Uiso R . . . . . H321 H 0.3187 0.4444 0.2602 0.0429 1.0000 Uiso R . . . . . H322 H 0.3116 0.3217 0.2466 0.0427 1.0000 Uiso R . . . . . H323 H 0.2894 0.3831 0.3277 0.0431 1.0000 Uiso R . . . . . H331 H 0.4685 0.5485 0.3725 0.0454 1.0000 Uiso R . . . . . H332 H 0.5579 0.4856 0.4123 0.0439 1.0000 Uiso R . . . . . H333 H 0.4330 0.4689 0.4266 0.0444 1.0000 Uiso R . . . . . H341 H 0.4737 0.1357 0.4001 0.0232 1.0000 Uiso R . . . . . H351 H 0.5396 0.2773 0.5002 0.0406 1.0000 Uiso R . . . . . H352 H 0.4323 0.2169 0.5198 0.0409 1.0000 Uiso R . . . . . H353 H 0.4253 0.3258 0.4894 0.0426 1.0000 Uiso R . . . . . H361 H 0.2975 0.1613 0.3198 0.0408 1.0000 Uiso R . . . . . H362 H 0.2799 0.2454 0.3918 0.0407 1.0000 Uiso R . . . . . H363 H 0.2869 0.1269 0.4040 0.0416 1.0000 Uiso R . . . . . H391 H 0.2590 -0.0744 0.1452 0.0230 1.0000 Uiso R . . . . . H411 H 0.2752 0.1688 0.0227 0.0294 1.0000 Uiso R . . . . . H431 H 0.3522 -0.0113 0.3029 0.0294 1.0000 Uiso R . . . . . H432 H 0.4761 0.0173 0.2935 0.0282 1.0000 Uiso R . . . . . H433 H 0.4121 -0.0847 0.2480 0.0305 1.0000 Uiso R . . . . . H441 H 0.1668 -0.0911 0.0065 0.0508 1.0000 Uiso R . . . . . H442 H 0.0913 -0.0079 0.0274 0.0500 1.0000 Uiso R . . . . . H443 H 0.1629 0.0054 -0.0369 0.0489 1.0000 Uiso R . . . . . H451 H 0.4089 0.3105 0.0555 0.0423 1.0000 Uiso R . . . . . H452 H 0.4083 0.3536 0.1407 0.0413 1.0000 Uiso R . . . . . H453 H 0.5080 0.3027 0.1144 0.0425 1.0000 Uiso R . . . . . H461 H 0.1502 0.7595 0.3494 0.0536 1.0000 Uiso R . . . . . H462 H 0.1774 0.8433 0.2962 0.0545 1.0000 Uiso R . . . . . H463 H 0.1020 0.7436 0.2604 0.0536 1.0000 Uiso R . . . . . H471 H 0.2577 0.6423 0.2774 0.0394 1.0000 Uiso R . . . . . H472 H 0.3321 0.7461 0.3124 0.0384 1.0000 Uiso R . . . . . H481 H 0.4462 0.7232 0.2140 0.0334 1.0000 Uiso R . . . . . H482 H 0.3753 0.6163 0.1743 0.0346 1.0000 Uiso R . . . . . H491 H 0.3335 0.6950 0.0568 0.0465 1.0000 Uiso R . . . . . H492 H 0.4646 0.6991 0.0767 0.0467 1.0000 Uiso R . . . . . H493 H 0.4029 0.8003 0.0974 0.0455 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 Co1 0.01538(8) 0.01444(8) 0.01219(8) 0.00238(6) 0.00307(6) 0.00149(6) Zr1 0.01162(6) 0.01245(6) 0.01251(6) 0.00381(4) 0.00211(4) 0.00195(4) P1 0.01504(15) 0.01513(15) 0.01243(14) 0.00399(12) 0.00124(12) 0.00243(12) P2 0.01835(16) 0.01254(15) 0.01374(15) 0.00207(12) 0.00314(12) 0.00054(12) P3 0.01479(15) 0.01715(16) 0.01550(15) 0.00283(12) 0.00505(12) 0.00249(12) O1 0.0280(6) 0.0265(6) 0.0281(6) 0.0061(4) 0.0053(4) 0.0020(4) N1 0.0138(5) 0.0145(5) 0.0137(5) 0.0031(4) 0.0015(4) 0.0036(4) N2 0.0183(5) 0.0137(5) 0.0133(5) 0.0044(4) 0.0025(4) 0.0010(4) N3 0.0133(5) 0.0159(5) 0.0157(5) 0.0028(4) 0.0024(4) 0.0013(4) N4 0.0197(6) 0.0204(6) 0.0197(6) 0.0035(5) 0.0050(4) 0.0020(4) N5 0.0320(7) 0.0325(7) 0.0200(6) -0.0019(5) 0.0055(5) 0.0042(6) N6 0.0319(7) 0.0274(7) 0.0163(6) 0.0016(5) 0.0010(5) -0.0004(5) N7 0.0243(6) 0.0249(6) 0.0227(6) 0.0000(5) 0.0028(5) 0.0035(5) C1 0.0174(6) 0.0196(6) 0.0167(6) 0.0051(5) -0.0003(5) 0.0020(5) C2 0.0240(7) 0.0257(7) 0.0176(6) 0.0020(5) -0.0034(5) 0.0045(6) C3 0.0214(7) 0.0279(7) 0.0196(7) 0.0047(6) -0.0024(5) 0.0079(6) C4 0.0188(6) 0.0189(6) 0.0183(6) 0.0068(5) 0.0027(5) 0.0011(5) C5 0.0305(8) 0.0283(8) 0.0219(7) 0.0084(6) 0.0093(6) 0.0022(6) C6 0.0335(8) 0.0204(7) 0.0286(8) 0.0103(6) 0.0085(6) 0.0041(6) C7 0.0157(6) 0.0150(6) 0.0127(5) 0.0036(4) 0.0018(4) 0.0039(5) C8 0.0164(6) 0.0182(6) 0.0176(6) 0.0037(5) 0.0025(5) 0.0014(5) C9 0.0247(7) 0.0159(6) 0.0192(6) 0.0007(5) 0.0025(5) -0.0012(5) C10 0.0279(7) 0.0191(7) 0.0185(6) 0.0007(5) 0.0061(5) 0.0065(6) C11 0.0178(6) 0.0229(7) 0.0188(6) 0.0036(5) 0.0059(5) 0.0062(5) C12 0.0160(6) 0.0170(6) 0.0141(6) 0.0048(5) 0.0020(5) 0.0034(5) C13 0.0182(7) 0.0239(7) 0.0281(7) 0.0002(6) 0.0046(6) -0.0022(5) C14 0.0391(9) 0.0239(8) 0.0363(9) -0.0059(7) 0.0120(7) 0.0081(7) C15 0.0161(6) 0.0193(6) 0.0236(7) 0.0059(5) 0.0036(5) 0.0012(5) C16 0.0197(6) 0.0168(6) 0.0170(6) 0.0014(5) 0.0017(5) -0.0008(5) C17 0.0260(7) 0.0290(8) 0.0203(7) 0.0018(6) -0.0022(6) -0.0023(6) C18 0.0236(7) 0.0266(8) 0.0257(7) 0.0052(6) 0.0039(6) -0.0046(6) C19 0.0265(7) 0.0146(6) 0.0217(7) 0.0018(5) 0.0078(5) 0.0031(5) C20 0.0418(9) 0.0145(7) 0.0310(8) 0.0037(6) 0.0121(7) 0.0019(6) C21 0.0406(9) 0.0200(7) 0.0240(7) -0.0024(6) 0.0079(7) 0.0023(6) C22 0.0179(6) 0.0130(6) 0.0145(6) 0.0040(4) 0.0028(5) 0.0004(5) C23 0.0172(6) 0.0151(6) 0.0148(6) 0.0028(5) 0.0018(5) 0.0018(5) C24 0.0199(6) 0.0203(6) 0.0156(6) 0.0022(5) 0.0056(5) 0.0014(5) C25 0.0219(7) 0.0206(7) 0.0146(6) 0.0056(5) 0.0012(5) -0.0015(5) C26 0.0212(7) 0.0185(6) 0.0206(6) 0.0096(5) 0.0015(5) 0.0035(5) C27 0.0188(6) 0.0167(6) 0.0177(6) 0.0059(5) 0.0044(5) 0.0027(5) C28 0.0218(7) 0.0201(7) 0.0210(6) 0.0060(5) 0.0062(5) 0.0066(5) C29 0.0283(8) 0.0349(8) 0.0199(7) 0.0137(6) 0.0039(6) 0.0005(6) C30 0.0231(7) 0.0238(7) 0.0281(7) 0.0113(6) 0.0091(6) 0.0084(6) C31 0.0225(7) 0.0188(6) 0.0231(7) 0.0043(5) 0.0072(5) 0.0059(5) C32 0.0251(8) 0.0295(8) 0.0358(9) 0.0074(7) 0.0035(6) 0.0112(6) C33 0.0380(9) 0.0226(7) 0.0309(8) -0.0008(6) 0.0096(7) 0.0076(6) C34 0.0192(6) 0.0227(7) 0.0198(6) 0.0052(5) 0.0072(5) 0.0023(5) C35 0.0308(8) 0.0338(8) 0.0213(7) 0.0025(6) 0.0127(6) -0.0011(6) C36 0.0196(7) 0.0344(8) 0.0318(8) 0.0085(7) 0.0099(6) 0.0010(6) C37 0.0119(6) 0.0213(6) 0.0175(6) 0.0036(5) 0.0027(5) 0.0034(5) C38 0.0129(6) 0.0205(6) 0.0177(6) 0.0030(5) 0.0027(5) 0.0030(5) C39 0.0134(6) 0.0238(7) 0.0232(7) 0.0001(5) 0.0035(5) 0.0004(5) C40 0.0148(6) 0.0363(8) 0.0186(6) -0.0012(6) 0.0017(5) 0.0033(6) C41 0.0200(7) 0.0365(8) 0.0181(6) 0.0074(6) 0.0018(5) 0.0078(6) C42 0.0171(6) 0.0251(7) 0.0202(6) 0.0068(5) 0.0032(5) 0.0055(5) C43 0.0174(6) 0.0193(6) 0.0233(7) 0.0053(5) 0.0001(5) -0.0006(5) C44 0.0210(7) 0.0512(11) 0.0216(7) -0.0013(7) -0.0026(6) -0.0020(7) C45 0.0263(7) 0.0294(8) 0.0278(8) 0.0148(6) 0.0019(6) 0.0052(6) C46 0.0418(10) 0.0355(9) 0.0350(9) 0.0063(7) 0.0129(8) -0.0012(8) C47 0.0384(9) 0.0308(9) 0.0299(8) 0.0089(7) 0.0059(7) 0.0005(7) C48 0.0285(8) 0.0246(8) 0.0349(8) 0.0054(6) 0.0047(7) 0.0025(6) C49 0.0319(8) 0.0279(8) 0.0324(8) 0.0009(7) 0.0053(7) 0.0005(7) _refine_ls_extinction_method None _oxford_refine_ls_scale 0.14663(2) 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 Co1 . Zr1 . 2.7350(2) yes Co1 . P1 . 2.2664(4) yes Co1 . P2 . 2.2584(4) yes Co1 . P3 . 2.2723(4) yes Co1 . N4 . 1.8301(12) yes Zr1 . P1 . 2.9467(3) yes Zr1 . P2 . 2.9761(4) yes Zr1 . P3 . 2.9618(4) yes Zr1 . N1 . 2.1500(10) yes Zr1 . N2 . 2.1725(11) yes Zr1 . N3 . 2.1562(11) yes Zr1 . N6 . 2.0396(12) yes Zr1 . N7 . 2.3325(13) yes P1 . N1 . 1.6907(11) yes P1 . C1 . 1.8716(14) yes P1 . C4 . 1.8740(13) yes P2 . N2 . 1.6816(11) yes P2 . C16 . 1.8702(14) yes P2 . C19 . 1.8740(14) yes P3 . N3 . 1.6833(12) yes P3 . C31 . 1.8665(14) yes P3 . C34 . 1.8741(14) yes O1 . C47 . 1.4190(19) yes O1 . C48 . 1.4215(19) yes N1 . C7 . 1.4344(16) yes N2 . C22 . 1.4362(16) yes N3 . C37 . 1.4337(17) yes N4 . N5 . 1.0995(17) yes N6 . N7 . 1.4115(18) yes N6 . H64 . 0.866 no N7 . H71 . 0.936 no N7 . H72 . 0.939 no C1 . C2 . 1.5364(19) yes C1 . C3 . 1.5344(19) yes C1 . H11 . 0.972 no C2 . H21 . 0.959 no C2 . H22 . 0.959 no C2 . H23 . 0.954 no C3 . H31 . 0.967 no C3 . H32 . 0.957 no C3 . H33 . 0.976 no C4 . C5 . 1.532(2) yes C4 . C6 . 1.535(2) yes C4 . H41 . 0.976 no C5 . H51 . 0.969 no C5 . H52 . 0.967 no C5 . H53 . 0.979 no C6 . H61 . 0.956 no C6 . H62 . 0.966 no C6 . H63 . 0.972 no C7 . C8 . 1.4155(18) yes C7 . C12 . 1.4140(18) yes C8 . C9 . 1.3917(19) yes C8 . C13 . 1.5026(19) yes C9 . C10 . 1.387(2) yes C9 . H91 . 0.927 no C10 . C11 . 1.385(2) yes C10 . C14 . 1.503(2) yes C11 . C12 . 1.3904(18) yes C11 . H111 . 0.940 no C12 . C15 . 1.5098(19) yes C13 . H131 . 0.937 no C13 . H132 . 0.954 no C13 . H133 . 0.959 no C14 . H141 . 0.932 no C14 . H142 . 0.944 no C14 . H143 . 0.947 no C15 . H151 . 0.967 no C15 . H152 . 0.958 no C15 . H153 . 0.947 no C16 . C17 . 1.5283(19) yes C16 . C18 . 1.5337(19) yes C16 . H161 . 0.986 no C17 . H171 . 0.954 no C17 . H172 . 0.954 no C17 . H173 . 0.966 no C18 . H181 . 0.959 no C18 . H182 . 0.979 no C18 . H183 . 0.958 no C19 . C20 . 1.535(2) yes C19 . C21 . 1.534(2) yes C19 . H191 . 0.978 no C20 . H201 . 0.965 no C20 . H202 . 0.965 no C20 . H203 . 0.969 no C21 . H211 . 0.963 no C21 . H212 . 0.963 no C21 . H213 . 0.969 no C22 . C23 . 1.4148(18) yes C22 . C27 . 1.4068(18) yes C23 . C24 . 1.3933(18) yes C23 . C28 . 1.5036(18) yes C24 . C25 . 1.3861(19) yes C24 . H241 . 0.942 no C25 . C26 . 1.384(2) yes C25 . C29 . 1.5048(18) yes C26 . C27 . 1.3975(18) yes C26 . H261 . 0.951 no C27 . C30 . 1.5071(19) yes C28 . H281 . 0.956 no C28 . H282 . 0.960 no C28 . H283 . 0.935 no C29 . H291 . 0.927 no C29 . H292 . 0.936 no C29 . H293 . 0.908 no C30 . H301 . 0.951 no C30 . H302 . 0.973 no C30 . H303 . 0.973 no C31 . C32 . 1.534(2) yes C31 . C33 . 1.532(2) yes C31 . H311 . 0.989 no C32 . H321 . 0.956 no C32 . H322 . 0.974 no C32 . H323 . 0.961 no C33 . H331 . 0.974 no C33 . H332 . 0.973 no C33 . H333 . 0.953 no C34 . C35 . 1.531(2) yes C34 . C36 . 1.538(2) yes C34 . H341 . 0.987 no C35 . H351 . 0.951 no C35 . H352 . 0.968 no C35 . H353 . 0.976 no C36 . H361 . 0.973 no C36 . H362 . 0.977 no C36 . H363 . 0.970 no C37 . C38 . 1.4129(19) yes C37 . C42 . 1.4150(18) yes C38 . C39 . 1.3942(19) yes C38 . C43 . 1.5055(19) yes C39 . C40 . 1.390(2) yes C39 . H391 . 0.939 no C40 . C41 . 1.386(2) yes C40 . C44 . 1.505(2) yes C41 . C42 . 1.393(2) yes C41 . H411 . 0.935 no C42 . C45 . 1.505(2) yes C43 . H431 . 0.965 no C43 . H432 . 0.973 no C43 . H433 . 0.941 no C44 . H441 . 0.940 no C44 . H442 . 0.927 no C44 . H443 . 0.945 no C45 . H451 . 0.955 no C45 . H452 . 0.936 no C45 . H453 . 0.936 no C46 . C47 . 1.503(3) yes C46 . H461 . 0.953 no C46 . H462 . 0.943 no C46 . H463 . 0.963 no C47 . H471 . 0.965 no C47 . H472 . 0.984 no C48 . C49 . 1.509(2) yes C48 . H481 . 0.984 no C48 . H482 . 1.000 no C49 . H491 . 0.980 no C49 . H492 . 0.967 no C49 . H493 . 0.979 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 Zr1 . Co1 . P1 . 71.500(10) yes Zr1 . Co1 . P2 . 72.458(10) yes P1 . Co1 . P2 . 109.146(14) yes Zr1 . Co1 . P3 . 71.853(10) yes P1 . Co1 . P3 . 111.487(15) yes P2 . Co1 . P3 . 111.880(14) yes Zr1 . Co1 . N4 . 177.28(4) yes P1 . Co1 . N4 . 105.84(4) yes P2 . Co1 . N4 . 108.29(4) yes P3 . Co1 . N4 . 109.97(4) yes Co1 . Zr1 . P1 . 46.835(8) yes Co1 . Zr1 . P2 . 46.348(8) yes P1 . Zr1 . P2 . 76.999(10) yes Co1 . Zr1 . P3 . 46.806(8) yes P1 . Zr1 . P3 . 78.826(10) yes P2 . Zr1 . P3 . 78.412(10) yes Co1 . Zr1 . N1 . 80.84(3) yes P1 . Zr1 . N1 . 34.46(3) yes P2 . Zr1 . N1 . 98.73(3) yes P3 . Zr1 . N1 . 109.22(3) yes Co1 . Zr1 . N2 . 79.17(3) yes P1 . Zr1 . N2 . 107.69(3) yes P2 . Zr1 . N2 . 33.77(3) yes P3 . Zr1 . N2 . 97.88(3) yes N1 . Zr1 . N2 . 117.71(4) yes Co1 . Zr1 . N3 . 80.04(3) yes P1 . Zr1 . N3 . 99.23(3) yes P2 . Zr1 . N3 . 109.36(3) yes P3 . Zr1 . N3 . 34.01(3) yes N1 . Zr1 . N3 . 116.60(4) yes Co1 . Zr1 . N6 . 164.26(4) yes P1 . Zr1 . N6 . 142.48(4) yes P2 . Zr1 . N6 . 118.34(4) yes P3 . Zr1 . N6 . 135.51(4) yes N1 . Zr1 . N6 . 108.21(5) yes Co1 . Zr1 . N7 . 158.63(3) yes P1 . Zr1 . N7 . 120.07(3) yes P2 . Zr1 . N7 . 154.98(3) yes P3 . Zr1 . N7 . 120.80(3) yes N1 . Zr1 . N7 . 90.00(4) yes N2 . Zr1 . N3 . 116.86(4) yes N2 . Zr1 . N6 . 85.17(5) yes N3 . Zr1 . N6 . 106.04(5) yes N2 . Zr1 . N7 . 122.06(4) yes N3 . Zr1 . N7 . 87.02(4) yes N6 . Zr1 . N7 . 36.91(5) yes Zr1 . P1 . Co1 . 61.665(9) yes Zr1 . P1 . N1 . 46.02(4) yes Co1 . P1 . N1 . 106.95(4) yes Zr1 . P1 . C1 . 135.03(4) yes Co1 . P1 . C1 . 115.77(5) yes N1 . P1 . C1 . 108.29(6) yes Zr1 . P1 . C4 . 115.89(4) yes Co1 . P1 . C4 . 112.07(5) yes N1 . P1 . C4 . 106.97(6) yes C1 . P1 . C4 . 106.44(6) yes Zr1 . P2 . Co1 . 61.194(9) yes Zr1 . P2 . N2 . 45.90(4) yes Co1 . P2 . N2 . 105.57(4) yes Zr1 . P2 . C16 . 114.96(4) yes Co1 . P2 . C16 . 115.14(4) yes N2 . P2 . C16 . 107.22(6) yes Zr1 . P2 . C19 . 136.40(5) yes Co1 . P2 . C19 . 113.02(5) yes N2 . P2 . C19 . 109.35(6) yes C16 . P2 . C19 . 106.34(6) yes Zr1 . P3 . Co1 . 61.341(9) yes Zr1 . P3 . N3 . 45.76(4) yes Co1 . P3 . N3 . 105.88(4) yes Zr1 . P3 . C31 . 114.00(5) yes Co1 . P3 . C31 . 113.53(5) yes N3 . P3 . C31 . 106.41(6) yes Zr1 . P3 . C34 . 137.37(5) yes Co1 . P3 . C34 . 114.81(5) yes N3 . P3 . C34 . 109.80(6) yes C31 . P3 . C34 . 106.12(6) yes C47 . O1 . C48 . 112.68(12) yes P1 . N1 . Zr1 . 99.52(5) yes P1 . N1 . C7 . 130.64(9) yes Zr1 . N1 . C7 . 129.29(8) yes P2 . N2 . Zr1 . 100.33(5) yes P2 . N2 . C22 . 130.91(9) yes Zr1 . N2 . C22 . 127.99(8) yes P3 . N3 . Zr1 . 100.24(5) yes P3 . N3 . C37 . 133.82(9) yes Zr1 . N3 . C37 . 125.43(8) yes Co1 . N4 . N5 . 179.68(12) yes Zr1 . N6 . N7 . 82.90(8) yes Zr1 . N6 . H64 . 151.0 no N7 . N6 . H64 . 124.7 no Zr1 . N7 . N6 . 60.20(7) yes Zr1 . N7 . H71 . 120.8 no N6 . N7 . H71 . 111.7 no Zr1 . N7 . H72 . 118.4 no N6 . N7 . H72 . 113.3 no H71 . N7 . H72 . 117.5 no P1 . C1 . C2 . 112.28(10) yes P1 . C1 . C3 . 117.64(10) yes C2 . C1 . C3 . 108.45(11) yes P1 . C1 . H11 . 103.3 no C2 . C1 . H11 . 107.4 no C3 . C1 . H11 . 107.1 no C1 . C2 . H21 . 111.8 no C1 . C2 . H22 . 109.1 no H21 . C2 . H22 . 108.2 no C1 . C2 . H23 . 111.0 no H21 . C2 . H23 . 108.5 no H22 . C2 . H23 . 108.1 no C1 . C3 . H31 . 109.9 no C1 . C3 . H32 . 111.6 no H31 . C3 . H32 . 109.2 no C1 . C3 . H33 . 108.6 no H31 . C3 . H33 . 106.9 no H32 . C3 . H33 . 110.6 no P1 . C4 . C5 . 113.52(10) yes P1 . C4 . C6 . 118.26(10) yes C5 . C4 . C6 . 109.41(12) yes P1 . C4 . H41 . 101.6 no C5 . C4 . H41 . 106.3 no C6 . C4 . H41 . 106.6 no C4 . C5 . H51 . 109.9 no C4 . C5 . H52 . 110.7 no H51 . C5 . H52 . 108.7 no C4 . C5 . H53 . 110.2 no H51 . C5 . H53 . 108.6 no H52 . C5 . H53 . 108.5 no C4 . C6 . H61 . 108.7 no C4 . C6 . H62 . 111.7 no H61 . C6 . H62 . 109.4 no C4 . C6 . H63 . 110.8 no H61 . C6 . H63 . 106.7 no H62 . C6 . H63 . 109.5 no N1 . C7 . C8 . 120.85(11) yes N1 . C7 . C12 . 121.16(11) yes C8 . C7 . C12 . 117.91(12) yes C7 . C8 . C9 . 119.87(12) yes C7 . C8 . C13 . 122.70(12) yes C9 . C8 . C13 . 117.43(12) yes C8 . C9 . C10 . 122.50(13) yes C8 . C9 . H91 . 118.8 no C10 . C9 . H91 . 118.7 no C9 . C10 . C11 . 117.05(13) yes C9 . C10 . C14 . 121.49(14) yes C11 . C10 . C14 . 121.42(14) yes C10 . C11 . C12 . 122.87(13) yes C10 . C11 . H111 . 119.3 no C12 . C11 . H111 . 117.8 no C7 . C12 . C11 . 119.63(12) yes C7 . C12 . C15 . 123.50(12) yes C11 . C12 . C15 . 116.87(12) yes C8 . C13 . H131 . 111.6 no C8 . C13 . H132 . 109.4 no H131 . C13 . H132 . 107.8 no C8 . C13 . H133 . 111.0 no H131 . C13 . H133 . 108.6 no H132 . C13 . H133 . 108.2 no C10 . C14 . H141 . 109.9 no C10 . C14 . H142 . 111.0 no H141 . C14 . H142 . 107.3 no C10 . C14 . H143 . 111.2 no H141 . C14 . H143 . 110.2 no H142 . C14 . H143 . 107.1 no C12 . C15 . H151 . 111.4 no C12 . C15 . H152 . 109.9 no H151 . C15 . H152 . 109.6 no C12 . C15 . H153 . 111.6 no H151 . C15 . H153 . 107.1 no H152 . C15 . H153 . 107.1 no P2 . C16 . C17 . 113.08(10) yes P2 . C16 . C18 . 118.48(10) yes C17 . C16 . C18 . 109.47(12) yes P2 . C16 . H161 . 101.6 no C17 . C16 . H161 . 106.2 no C18 . C16 . H161 . 106.8 no C16 . C17 . H171 . 111.3 no C16 . C17 . H172 . 111.1 no H171 . C17 . H172 . 109.3 no C16 . C17 . H173 . 110.4 no H171 . C17 . H173 . 107.0 no H172 . C17 . H173 . 107.6 no C16 . C18 . H181 . 108.0 no C16 . C18 . H182 . 112.5 no H181 . C18 . H182 . 110.4 no C16 . C18 . H183 . 109.1 no H181 . C18 . H183 . 107.5 no H182 . C18 . H183 . 109.2 no P2 . C19 . C20 . 117.64(10) yes P2 . C19 . C21 . 112.63(10) yes C20 . C19 . C21 . 108.57(12) yes P2 . C19 . H191 . 104.0 no C20 . C19 . H191 . 107.1 no C21 . C19 . H191 . 106.1 no C19 . C20 . H201 . 110.1 no C19 . C20 . H202 . 108.9 no H201 . C20 . H202 . 108.9 no C19 . C20 . H203 . 112.8 no H201 . C20 . H203 . 108.2 no H202 . C20 . H203 . 108.1 no C19 . C21 . H211 . 107.6 no C19 . C21 . H212 . 110.6 no H211 . C21 . H212 . 107.7 no C19 . C21 . H213 . 112.5 no H211 . C21 . H213 . 109.0 no H212 . C21 . H213 . 109.3 no N2 . C22 . C23 . 120.50(11) yes N2 . C22 . C27 . 121.31(11) yes C23 . C22 . C27 . 117.94(11) yes C22 . C23 . C24 . 119.63(12) yes C22 . C23 . C28 . 121.93(11) yes C24 . C23 . C28 . 118.44(12) yes C23 . C24 . C25 . 122.89(12) yes C23 . C24 . H241 . 118.2 no C25 . C24 . H241 . 119.0 no C24 . C25 . C26 . 116.85(12) yes C24 . C25 . C29 . 120.87(13) yes C26 . C25 . C29 . 122.24(13) yes C25 . C26 . C27 . 122.63(12) yes C25 . C26 . H261 . 119.3 no C27 . C26 . H261 . 118.1 no C22 . C27 . C26 . 119.95(12) yes C22 . C27 . C30 . 123.07(12) yes C26 . C27 . C30 . 116.98(12) yes C23 . C28 . H281 . 111.0 no C23 . C28 . H282 . 112.3 no H281 . C28 . H282 . 107.4 no C23 . C28 . H283 . 110.4 no H281 . C28 . H283 . 107.6 no H282 . C28 . H283 . 107.9 no C25 . C29 . H291 . 113.4 no C25 . C29 . H292 . 110.3 no H291 . C29 . H292 . 106.2 no C25 . C29 . H293 . 112.4 no H291 . C29 . H293 . 109.5 no H292 . C29 . H293 . 104.5 no C27 . C30 . H301 . 111.0 no C27 . C30 . H302 . 110.0 no H301 . C30 . H302 . 107.4 no C27 . C30 . H303 . 111.5 no H301 . C30 . H303 . 109.2 no H302 . C30 . H303 . 107.6 no P3 . C31 . C32 . 118.12(11) yes P3 . C31 . C33 . 113.44(11) yes C32 . C31 . C33 . 110.11(12) yes P3 . C31 . H311 . 100.3 no C32 . C31 . H311 . 106.9 no C33 . C31 . H311 . 106.7 no C31 . C32 . H321 . 108.7 no C31 . C32 . H322 . 113.3 no H321 . C32 . H322 . 107.8 no C31 . C32 . H323 . 110.0 no H321 . C32 . H323 . 107.6 no H322 . C32 . H323 . 109.2 no C31 . C33 . H331 . 110.6 no C31 . C33 . H332 . 113.0 no H331 . C33 . H332 . 106.2 no C31 . C33 . H333 . 111.2 no H331 . C33 . H333 . 106.2 no H332 . C33 . H333 . 109.1 no P3 . C34 . C35 . 112.08(10) yes P3 . C34 . C36 . 117.43(10) yes C35 . C34 . C36 . 108.86(12) yes P3 . C34 . H341 . 102.6 no C35 . C34 . H341 . 107.1 no C36 . C34 . H341 . 108.1 no C34 . C35 . H351 . 110.8 no C34 . C35 . H352 . 110.0 no H351 . C35 . H352 . 108.7 no C34 . C35 . H353 . 111.2 no H351 . C35 . H353 . 109.1 no H352 . C35 . H353 . 107.0 no C34 . C36 . H361 . 112.0 no C34 . C36 . H362 . 108.9 no H361 . C36 . H362 . 108.8 no C34 . C36 . H363 . 109.4 no H361 . C36 . H363 . 109.8 no H362 . C36 . H363 . 107.8 no N3 . C37 . C38 . 121.39(11) yes N3 . C37 . C42 . 119.98(12) yes C38 . C37 . C42 . 118.06(12) yes C37 . C38 . C39 . 119.81(12) yes C37 . C38 . C43 . 122.95(12) yes C39 . C38 . C43 . 117.23(12) yes C38 . C39 . C40 . 122.48(14) yes C38 . C39 . H391 . 118.2 no C40 . C39 . H391 . 119.3 no C39 . C40 . C41 . 117.24(13) yes C39 . C40 . C44 . 121.49(15) yes C41 . C40 . C44 . 121.27(14) yes C40 . C41 . C42 . 122.52(13) yes C40 . C41 . H411 . 118.8 no C42 . C41 . H411 . 118.7 no C37 . C42 . C41 . 119.88(13) yes C37 . C42 . C45 . 121.96(13) yes C41 . C42 . C45 . 118.15(13) yes C38 . C43 . H431 . 111.9 no C38 . C43 . H432 . 111.6 no H431 . C43 . H432 . 106.8 no C38 . C43 . H433 . 111.5 no H431 . C43 . H433 . 107.0 no H432 . C43 . H433 . 107.8 no C40 . C44 . H441 . 110.8 no C40 . C44 . H442 . 111.0 no H441 . C44 . H442 . 106.5 no C40 . C44 . H443 . 112.8 no H441 . C44 . H443 . 108.6 no H442 . C44 . H443 . 106.9 no C42 . C45 . H451 . 112.1 no C42 . C45 . H452 . 113.2 no H451 . C45 . H452 . 105.5 no C42 . C45 . H453 . 112.4 no H451 . C45 . H453 . 105.9 no H452 . C45 . H453 . 107.2 no C47 . C46 . H461 . 111.2 no C47 . C46 . H462 . 109.6 no H461 . C46 . H462 . 108.9 no C47 . C46 . H463 . 109.8 no H461 . C46 . H463 . 109.6 no H462 . C46 . H463 . 107.6 no C46 . C47 . O1 . 108.71(14) yes C46 . C47 . H471 . 112.7 no O1 . C47 . H471 . 108.6 no C46 . C47 . H472 . 110.8 no O1 . C47 . H472 . 108.7 no H471 . C47 . H472 . 107.2 no O1 . C48 . C49 . 108.35(13) yes O1 . C48 . H481 . 109.8 no C49 . C48 . H481 . 111.1 no O1 . C48 . H482 . 109.0 no C49 . C48 . H482 . 111.0 no H481 . C48 . H482 . 107.5 no C48 . C49 . H491 . 110.9 no C48 . C49 . H492 . 111.8 no H491 . C49 . H492 . 109.5 no C48 . C49 . H493 . 109.5 no H491 . C49 . H493 . 107.4 no H492 . C49 . H493 . 107.6 no _iucr_refine_instruction_details_constraints ; # # Punched on 14/07/11 at 08:40:02 # #LIST 12 BLOCK SCALE X'S, U'S RIDE N ( 6,X'S) H ( 64,X'S) RIDE N ( 7,X'S) H ( 71,X'S) H ( 72,X'S) RIDE C ( 1,X'S) H ( 11,X'S) RIDE C ( 2,X'S) H ( 21,X'S) H ( 22,X'S) H ( 23,X'S) RIDE C ( 3,X'S) H ( 31,X'S) H ( 32,X'S) H ( 33,X'S) RIDE C ( 4,X'S) H ( 41,X'S) RIDE C ( 5,X'S) H ( 51,X'S) H ( 52,X'S) H ( 53,X'S) RIDE C ( 6,X'S) H ( 61,X'S) H ( 62,X'S) H ( 63,X'S) RIDE C ( 9,X'S) H ( 91,X'S) RIDE C ( 11,X'S) H ( 111,X'S) RIDE C ( 13,X'S) H ( 131,X'S) H ( 132,X'S) H ( 133,X'S) RIDE C ( 14,X'S) H ( 141,X'S) H ( 142,X'S) H ( 143,X'S) RIDE C ( 15,X'S) H ( 151,X'S) H ( 152,X'S) H ( 153,X'S) RIDE C ( 16,X'S) H ( 161,X'S) RIDE C ( 17,X'S) H ( 171,X'S) H ( 172,X'S) H ( 173,X'S) RIDE C ( 18,X'S) H ( 181,X'S) H ( 182,X'S) H ( 183,X'S) RIDE C ( 19,X'S) H ( 191,X'S) RIDE C ( 20,X'S) H ( 201,X'S) H ( 202,X'S) H ( 203,X'S) RIDE C ( 21,X'S) H ( 211,X'S) H ( 212,X'S) H ( 213,X'S) RIDE C ( 24,X'S) H ( 241,X'S) RIDE C ( 26,X'S) H ( 261,X'S) RIDE C ( 28,X'S) H ( 281,X'S) H ( 282,X'S) H ( 283,X'S) RIDE C ( 29,X'S) H ( 291,X'S) H ( 292,X'S) H ( 293,X'S) RIDE C ( 30,X'S) H ( 301,X'S) H ( 302,X'S) H ( 303,X'S) RIDE C ( 31,X'S) H ( 311,X'S) RIDE C ( 32,X'S) H ( 321,X'S) H ( 322,X'S) H ( 323,X'S) RIDE C ( 33,X'S) H ( 331,X'S) H ( 332,X'S) H ( 333,X'S) RIDE C ( 34,X'S) H ( 341,X'S) RIDE C ( 35,X'S) H ( 351,X'S) H ( 352,X'S) H ( 353,X'S) RIDE C ( 36,X'S) H ( 361,X'S) H ( 362,X'S) H ( 363,X'S) RIDE C ( 39,X'S) H ( 391,X'S) RIDE C ( 41,X'S) H ( 411,X'S) RIDE C ( 43,X'S) H ( 431,X'S) H ( 432,X'S) H ( 433,X'S) RIDE C ( 44,X'S) H ( 441,X'S) H ( 442,X'S) H ( 443,X'S) RIDE C ( 45,X'S) H ( 451,X'S) H ( 452,X'S) H ( 453,X'S) RIDE C ( 46,X'S) H ( 461,X'S) H ( 462,X'S) H ( 463,X'S) RIDE C ( 47,X'S) H ( 471,X'S) H ( 472,X'S) RIDE C ( 48,X'S) H ( 481,X'S) H ( 482,X'S) RIDE C ( 49,X'S) H ( 491,X'S) H ( 492,X'S) H ( 493,X'S) END ; _iucr_refine_instruction_details_restraints ; # # Punched on 14/07/11 at 08:40:02 # #LIST 16 NO REM HREST START (DO NOT REMOVE THIS LINE) REM HREST END (DO NOT REMOVE THIS LINE) END ; data_jwn_333 _database_code_depnum_ccdc_archive 'CCDC 892504' #TrackingRef '12661_web_deposit_cif_file_2_ChristineM.Thomas_1342559185.jwn_333.cif' _audit_creation_date 2012-07-17 _audit_creation_method CRYSTALS_ver_14.43 _vrf_PLAT232_jwn_333 ; PROBLEM: Hirshfeld Test Diff (M-X) Co1 -- N4 .. 11.8 su RESPONSE: The difference for the Co-N4 bond is 0.021(2), and is a likely consequence of some inadequacy in the absorption correction, combined with the low esd's on Co. Hirshfeld test failures can arise from misidentified atoms or disorder, but there is no evidence for such issues in this case. Other Hirshfeld test issues in this structure are at a lower level (C Alerts) and similar arguments apply. ; _vrf_PLAT420_jwn_333 ; PROBLEM: D-H Without Acceptor *O1 - *H1011 ... ? D-H Without Acceptor *O1 - *H1012 ... ? RESPONSE: CheckCIF is confused in this case, owing to the fact that the ether molecule is disordered, and the O atom and a CH2 moiety share the average position. There are no H's bonded to the O atom. Secondly, C alerts refer to N-H without acceptor atoms. Inspection of the structure reveals that the N-H and NH2 groups are sterically shielded, thus preventing any intermolecular N-H...X H bonds. ; _cell_length_a 12.4014(10) _cell_length_b 12.4582(10) _cell_length_c 21.3579(16) _cell_angle_alpha 94.279(4) _cell_angle_beta 98.424(4) _cell_angle_gamma 114.230(5) _cell_volume 2943.2(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 0.0033 0.0016 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 0.0061 0.0033 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' P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692 1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Zr -2.9673 0.5597 17.8765 1.2762 10.9480 11.9160 5.4173 0.1176 3.6572 87.6627 2.0693 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 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' _cell_formula_units_Z 2 # Given Formula = C59 H93 Co1 N6 O0.50 P3 Zr1 # Dc = 1.28 Fooo = 1210.00 Mu = 5.83 M = 1137.50 # Found Formula = C59 H93 Co1 N6 O0.50 P3 Zr1 # Dc = 1.28 FOOO = 1210.00 Mu = 5.83 M = 1137.50 _chemical_formula_sum 'C59 H93 Co1 N6 O0.50 P3 Zr1' _chemical_formula_moiety 'C59 H93 Co1 N6 O0.50 P3 Zr1' _chemical_compound_source ? _chemical_formula_weight 1137.50 _cell_measurement_reflns_used 5383 _cell_measurement_theta_min 2 _cell_measurement_theta_max 25 _cell_measurement_temperature 120 _exptl_crystal_description plate _exptl_crystal_colour red _exptl_crystal_size_min 0.060 _exptl_crystal_size_mid 0.130 _exptl_crystal_size_max 0.250 _exptl_crystal_density_diffrn 1.283 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 1210 _exptl_absorpt_coefficient_mu 0.583 # Sheldrick geometric approximatio 0.93 0.97 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; Analytical Absorption (De Meulenaer & Tompa, 1965) ; _exptl_absorpt_correction_T_min 0.93 _exptl_absorpt_correction_T_max 0.97 _diffrn_measurement_device_type 'Bruker Kappa Apex2' _diffrn_measurement_device Area _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_method '\f & \w scans' # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'Apex2 (Bruker AXS, 2006)' _computing_cell_refinement 'Apex2 (Bruker AXS, 2006)' _computing_data_reduction 'Apex2 (Bruker AXS, 2006)' _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_ambient_temperature 120 _diffrn_reflns_number 40222 _reflns_number_total 10798 _diffrn_reflns_av_R_equivalents 0.071 # Number of reflections without Friedels Law is 0 # Number of reflections with Friedels Law is 10798 # Theoretical number of reflections is about 21664 _diffrn_reflns_theta_min 0.975 _diffrn_reflns_theta_max 25.393 _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 25.393 _diffrn_measured_fraction_theta_full 0.996 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _reflns_limit_h_min -14 _reflns_limit_h_max 14 _reflns_limit_k_min -15 _reflns_limit_k_max 14 _reflns_limit_l_min 0 _reflns_limit_l_max 25 _oxford_diffrn_Wilson_B_factor 0.00 _oxford_diffrn_Wilson_scale 0.00 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_diff_density_min -1.00 _refine_diff_density_max 1.07 # 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>-10.0\s(I) _refine_ls_number_reflns 10798 _refine_ls_number_restraints 0 _refine_ls_number_parameters 633 _oxford_refine_ls_R_factor_ref 0.0739 _refine_ls_wR_factor_ref 0.0896 _refine_ls_goodness_of_fit_ref 0.9512 _refine_ls_shift/su_max 0.0134737 _refine_ls_shift/su_mean 0.0005695 # The values computed with all filters except I/sigma _oxford_reflns_number_all 10798 _refine_ls_R_factor_all 0.0739 _refine_ls_wR_factor_all 0.0896 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 7845 _refine_ls_R_factor_gt 0.0441 _refine_ls_wR_factor_gt 0.0807 # 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 Fsqd _refine_ls_matrix_type full _refine_ls_hydrogen_treatment mixed #undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method= Modified Sheldrick w=1/[\s^2^(F^2^) + ( 0.03P)^2^ + 4.08P] ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 ; # Insert your own references if required - in alphabetical order 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 _atom_site_attached_hydrogens Zr1 Zr 0.74006(3) 0.21842(3) 0.744828(14) 0.0127 1.0000 Uani . . . . . . Co1 Co 0.54042(4) 0.13640(4) 0.80979(2) 0.0161 1.0000 Uani . . . . . . P1 P 0.59057(8) -0.01907(8) 0.77776(4) 0.0181 1.0000 Uani . . . . . . P2 P 0.71100(7) 0.28827(8) 0.87446(4) 0.0148 1.0000 Uani . . . . . . P3 P 0.49217(7) 0.20688(8) 0.71883(4) 0.0157 1.0000 Uani . . . . . . O1 O 0.0445(2) -0.0185(2) 0.5037(2) 0.1143 0.5000 Uani . . . . . . N1 N 0.6968(2) 0.0314(2) 0.73289(12) 0.0163 1.0000 Uani . . . . . . N2 N 0.8298(2) 0.3112(2) 0.83932(12) 0.0130 1.0000 Uani . . . . . . N3 N 0.6188(2) 0.2799(2) 0.69058(12) 0.0153 1.0000 Uani . . . . . . N4 N 0.4054(3) 0.0544(3) 0.85230(14) 0.0292 1.0000 Uani . . . . . . N5 N 0.8789(2) 0.3071(2) 0.69481(12) 0.0167 1.0000 Uani . . . . . . N6 N 0.9249(2) 0.2383(2) 0.73193(12) 0.0176 1.0000 Uani . . . . . . C1 C 0.6509(3) -0.0705(3) 0.84884(16) 0.0234 1.0000 Uani . . . . . . C2 C 0.6767(4) -0.1811(3) 0.83836(19) 0.0348 1.0000 Uani . . . . . . C3 C 0.5767(3) -0.0839(3) 0.90151(16) 0.0285 1.0000 Uani . . . . . . C4 C 0.4621(3) -0.1544(3) 0.72809(17) 0.0241 1.0000 Uani . . . . . . C5 C 0.4896(3) -0.2584(3) 0.7046(2) 0.0365 1.0000 Uani . . . . . . C6 C 0.3489(3) -0.2058(3) 0.75706(19) 0.0322 1.0000 Uani . . . . . . C7 C 0.7579(3) -0.0295(3) 0.70309(16) 0.0196 1.0000 Uani . . . . . . C8 C 0.7151(3) -0.0841(3) 0.63872(17) 0.0254 1.0000 Uani . . . . . . C9 C 0.7747(3) -0.1431(3) 0.61067(19) 0.0342 1.0000 Uani . . . . . . C10 C 0.8758(3) -0.1494(3) 0.6438(2) 0.0353 1.0000 Uani . . . . . . C11 C 0.9197(3) -0.0908(3) 0.7057(2) 0.0321 1.0000 Uani . . . . . . C12 C 0.8649(3) -0.0305(3) 0.73599(17) 0.0234 1.0000 Uani . . . . . . C13 C 0.6044(3) -0.0863(3) 0.59850(17) 0.0321 1.0000 Uani . . . . . . C14 C 0.9356(4) -0.2181(4) 0.6134(2) 0.0543 1.0000 Uani . . . . . . C15 C 0.9248(3) 0.0330(3) 0.80268(17) 0.0290 1.0000 Uani . . . . . . C16 C 0.7049(3) 0.4359(3) 0.88426(15) 0.0191 1.0000 Uani . . . . . . C17 C 0.5907(3) 0.4347(3) 0.90383(17) 0.0289 1.0000 Uani . . . . . . C18 C 0.8149(3) 0.5409(3) 0.92421(16) 0.0231 1.0000 Uani . . . . . . C19 C 0.7403(3) 0.2506(3) 0.95594(15) 0.0178 1.0000 Uani . . . . . . C20 C 0.6301(3) 0.2136(3) 0.98793(16) 0.0272 1.0000 Uani . . . . . . C21 C 0.8512(3) 0.3455(3) 1.00266(15) 0.0247 1.0000 Uani . . . . . . C22 C 0.9581(3) 0.3816(3) 0.85619(14) 0.0142 1.0000 Uani . . . . . . C23 C 1.0339(3) 0.3376(3) 0.89031(15) 0.0166 1.0000 Uani . . . . . . C24 C 1.1581(3) 0.3943(3) 0.89286(15) 0.0175 1.0000 Uani . . . . . . C25 C 1.2119(3) 0.4940(3) 0.86463(15) 0.0195 1.0000 Uani . . . . . . C26 C 1.1372(3) 0.5396(3) 0.83399(15) 0.0184 1.0000 Uani . . . . . . C27 C 1.0127(3) 0.4870(3) 0.82925(14) 0.0160 1.0000 Uani . . . . . . C28 C 0.9894(3) 0.2302(3) 0.92405(15) 0.0191 1.0000 Uani . . . . . . C29 C 1.3460(3) 0.5506(3) 0.86673(18) 0.0278 1.0000 Uani . . . . . . C30 C 0.9416(3) 0.5448(3) 0.79410(15) 0.0194 1.0000 Uani . . . . . . C31 C 0.4178(3) 0.3062(3) 0.73604(16) 0.0195 1.0000 Uani . . . . . . C32 C 0.3733(3) 0.3581(3) 0.68058(17) 0.0301 1.0000 Uani . . . . . . C33 C 0.3144(3) 0.2480(3) 0.77188(17) 0.0273 1.0000 Uani . . . . . . C34 C 0.3825(3) 0.0863(3) 0.65425(16) 0.0236 1.0000 Uani . . . . . . C35 C 0.3416(3) 0.1207(4) 0.58995(16) 0.0321 1.0000 Uani . . . . . . C36 C 0.2708(3) 0.0019(3) 0.67752(17) 0.0325 1.0000 Uani . . . . . . C37 C 0.6294(3) 0.3484(3) 0.63829(15) 0.0155 1.0000 Uani . . . . . . C38 C 0.6486(3) 0.4688(3) 0.64836(15) 0.0181 1.0000 Uani . . . . . . C39 C 0.6553(3) 0.5311(3) 0.59673(15) 0.0210 1.0000 Uani . . . . . . C40 C 0.6481(3) 0.4817(3) 0.53531(16) 0.0214 1.0000 Uani . . . . . . C41 C 0.6369(3) 0.3660(3) 0.52701(15) 0.0203 1.0000 Uani . . . . . . C42 C 0.6287(3) 0.2993(3) 0.57651(15) 0.0179 1.0000 Uani . . . . . . C43 C 0.6665(3) 0.5369(3) 0.71330(16) 0.0218 1.0000 Uani . . . . . . C44 C 0.6572(3) 0.5515(3) 0.47990(16) 0.0288 1.0000 Uani . . . . . . C45 C 0.6263(3) 0.1780(3) 0.56457(16) 0.0238 1.0000 Uani . . . . . . C46 C 0.3238(3) 0.0518(4) 0.8888(2) 0.0357 1.0000 Uani . . . . . . C47 C 0.2259(4) -0.0522(4) 0.8975(2) 0.0475 1.0000 Uani . . . . . . C48 C 0.1460(4) -0.0533(5) 0.9361(3) 0.0572 1.0000 Uani . . . . . . C49 C 0.1582(4) 0.0508(5) 0.9716(2) 0.0528 1.0000 Uani . . . . . . C50 C 0.2534(4) 0.1568(4) 0.9647(2) 0.0449 1.0000 Uani . . . . . . C51 C 0.3319(4) 0.1568(4) 0.92512(18) 0.0359 1.0000 Uani . . . . . . C52 C 0.9621(3) 0.3868(3) 0.66274(15) 0.0155 1.0000 Uani . . . . . . C53 C 0.9248(3) 0.4559(3) 0.62390(15) 0.0201 1.0000 Uani . . . . . . C54 C 1.0005(3) 0.5300(3) 0.58898(16) 0.0232 1.0000 Uani . . . . . . C55 C 1.1178(3) 0.5436(3) 0.59343(17) 0.0282 1.0000 Uani . . . . . . C56 C 1.1564(3) 0.4787(3) 0.63333(18) 0.0310 1.0000 Uani . . . . . . C57 C 1.0808(3) 0.4021(3) 0.66763(16) 0.0216 1.0000 Uani . . . . . . C58 C 0.0975(8) -0.1551(9) 0.4684(5) 0.0757 0.5000 Uani . . . 1 3 . C59 C 0.0035(5) -0.1194(6) 0.4484(4) 0.1294 1.0000 Uani . . . . . . C60 C 0.0445(2) -0.0185(2) 0.5037(2) 0.1143 0.5000 Uani . . . 1 2 . H4 H 0.3879 -0.0176 0.8420 0.0351 1.0000 Uiso R . . . . . H6 H 0.9295 0.1813 0.7062 0.0272 1.0000 Uiso R . . . . . H7 H 0.9867 0.2839 0.7631 0.0282 1.0000 Uiso R . . . . . H11 H 0.7289 -0.0042 0.8652 0.0275 1.0000 Uiso R . . . . . H21 H 0.7124 -0.1802 0.8011 0.0514 1.0000 Uiso R . . . . . H22 H 0.7313 -0.1809 0.8764 0.0514 1.0000 Uiso R . . . . . H23 H 0.6019 -0.2518 0.8332 0.0514 1.0000 Uiso R . . . . . H31 H 0.5618 -0.0140 0.9103 0.0423 1.0000 Uiso R . . . . . H32 H 0.6195 -0.0935 0.9402 0.0427 1.0000 Uiso R . . . . . H33 H 0.5009 -0.1533 0.8889 0.0429 1.0000 Uiso R . . . . . H41 H 0.4414 -0.1229 0.6904 0.0287 1.0000 Uiso R . . . . . H51 H 0.4304 -0.3046 0.6671 0.0548 1.0000 Uiso R . . . . . H52 H 0.5680 -0.2313 0.6946 0.0549 1.0000 Uiso R . . . . . H53 H 0.4845 -0.3076 0.7376 0.0546 1.0000 Uiso R . . . . . H61 H 0.2869 -0.2724 0.7276 0.0481 1.0000 Uiso R . . . . . H62 H 0.3199 -0.1454 0.7652 0.0476 1.0000 Uiso R . . . . . H63 H 0.3670 -0.2334 0.7966 0.0479 1.0000 Uiso R . . . . . H91 H 0.7448 -0.1795 0.5687 0.0396 1.0000 Uiso R . . . . . H111 H 0.9886 -0.0925 0.7291 0.0394 1.0000 Uiso R . . . . . H131 H 0.5431 -0.1664 0.5878 0.0481 1.0000 Uiso R . . . . . H132 H 0.6226 -0.0550 0.5600 0.0478 1.0000 Uiso R . . . . . H133 H 0.5732 -0.0389 0.6215 0.0473 1.0000 Uiso R . . . . . H141 H 0.9215 -0.2894 0.6318 0.0813 1.0000 Uiso R . . . . . H142 H 0.9003 -0.2409 0.5687 0.0812 1.0000 Uiso R . . . . . H143 H 1.0201 -0.1706 0.6174 0.0811 1.0000 Uiso R . . . . . H151 H 0.9101 -0.0235 0.8323 0.0433 1.0000 Uiso R . . . . . H152 H 1.0099 0.0748 0.8056 0.0427 1.0000 Uiso R . . . . . H153 H 0.8925 0.0881 0.8148 0.0423 1.0000 Uiso R . . . . . H161 H 0.7003 0.4519 0.8397 0.0230 1.0000 Uiso R . . . . . H171 H 0.5208 0.3688 0.8780 0.0440 1.0000 Uiso R . . . . . H172 H 0.5926 0.4261 0.9484 0.0434 1.0000 Uiso R . . . . . H173 H 0.5857 0.5082 0.8963 0.0444 1.0000 Uiso R . . . . . H181 H 0.8117 0.5396 0.9690 0.0348 1.0000 Uiso R . . . . . H182 H 0.8139 0.6142 0.9125 0.0347 1.0000 Uiso R . . . . . H183 H 0.8879 0.5365 0.9166 0.0349 1.0000 Uiso R . . . . . H191 H 0.7571 0.1808 0.9489 0.0216 1.0000 Uiso R . . . . . H201 H 0.6181 0.2833 1.0006 0.0406 1.0000 Uiso R . . . . . H202 H 0.6449 0.1796 1.0257 0.0407 1.0000 Uiso R . . . . . H203 H 0.5600 0.1556 0.9587 0.0410 1.0000 Uiso R . . . . . H211 H 0.8292 0.4049 1.0222 0.0366 1.0000 Uiso R . . . . . H212 H 0.8766 0.3080 1.0364 0.0368 1.0000 Uiso R . . . . . H213 H 0.9188 0.3843 0.9814 0.0364 1.0000 Uiso R . . . . . H241 H 1.2061 0.3615 0.9151 0.0209 1.0000 Uiso R . . . . . H261 H 1.1711 0.6078 0.8160 0.0219 1.0000 Uiso R . . . . . H281 H 0.9053 0.1832 0.9085 0.0291 1.0000 Uiso R . . . . . H282 H 1.0046 0.2554 0.9696 0.0289 1.0000 Uiso R . . . . . H283 H 1.0326 0.1833 0.9161 0.0287 1.0000 Uiso R . . . . . H291 H 1.3645 0.5467 0.8250 0.0424 1.0000 Uiso R . . . . . H292 H 1.3817 0.5083 0.8918 0.0420 1.0000 Uiso R . . . . . H293 H 1.3817 0.6319 0.8868 0.0418 1.0000 Uiso R . . . . . H301 H 0.8602 0.4891 0.7783 0.0294 1.0000 Uiso R . . . . . H302 H 0.9402 0.6084 0.8211 0.0296 1.0000 Uiso R . . . . . H303 H 0.9757 0.5747 0.7588 0.0297 1.0000 Uiso R . . . . . H311 H 0.4800 0.3731 0.7664 0.0227 1.0000 Uiso R . . . . . H321 H 0.4294 0.3827 0.6515 0.0446 1.0000 Uiso R . . . . . H322 H 0.3630 0.4266 0.6968 0.0446 1.0000 Uiso R . . . . . H323 H 0.2974 0.3005 0.6572 0.0446 1.0000 Uiso R . . . . . H331 H 0.3399 0.2122 0.8060 0.0408 1.0000 Uiso R . . . . . H332 H 0.2936 0.3078 0.7907 0.0408 1.0000 Uiso R . . . . . H333 H 0.2435 0.1884 0.7438 0.0400 1.0000 Uiso R . . . . . H341 H 0.4263 0.0393 0.6449 0.0281 1.0000 Uiso R . . . . . H351 H 0.3132 0.0517 0.5575 0.0477 1.0000 Uiso R . . . . . H352 H 0.4086 0.1843 0.5782 0.0475 1.0000 Uiso R . . . . . H353 H 0.2771 0.1448 0.5921 0.0481 1.0000 Uiso R . . . . . H361 H 0.2393 -0.0768 0.6523 0.0488 1.0000 Uiso R . . . . . H362 H 0.2088 0.0299 0.6721 0.0484 1.0000 Uiso R . . . . . H363 H 0.2903 -0.0046 0.7218 0.0486 1.0000 Uiso R . . . . . H391 H 0.6661 0.6092 0.6028 0.0258 1.0000 Uiso R . . . . . H411 H 0.6367 0.3311 0.4870 0.0248 1.0000 Uiso R . . . . . H431 H 0.6708 0.4898 0.7465 0.0331 1.0000 Uiso R . . . . . H432 H 0.7390 0.6064 0.7214 0.0333 1.0000 Uiso R . . . . . H433 H 0.6017 0.5575 0.7156 0.0329 1.0000 Uiso R . . . . . H441 H 0.7401 0.5962 0.4776 0.0432 1.0000 Uiso R . . . . . H442 H 0.6158 0.4995 0.4405 0.0432 1.0000 Uiso R . . . . . H443 H 0.6219 0.6057 0.4866 0.0435 1.0000 Uiso R . . . . . H451 H 0.6931 0.1733 0.5907 0.0348 1.0000 Uiso R . . . . . H452 H 0.6307 0.1589 0.5211 0.0354 1.0000 Uiso R . . . . . H453 H 0.5541 0.1180 0.5730 0.0353 1.0000 Uiso R . . . . . H471 H 0.2131 -0.1258 0.8741 0.0571 1.0000 Uiso R . . . . . H481 H 0.0790 -0.1245 0.9380 0.0686 1.0000 Uiso R . . . . . H491 H 0.1044 0.0497 0.9990 0.0628 1.0000 Uiso R . . . . . H501 H 0.2638 0.2303 0.9881 0.0544 1.0000 Uiso R . . . . . H511 H 0.3955 0.2299 0.9217 0.0436 1.0000 Uiso R . . . . . H531 H 0.8469 0.4498 0.6210 0.0243 1.0000 Uiso R . . . . . H541 H 0.9722 0.5718 0.5616 0.0282 1.0000 Uiso R . . . . . H551 H 1.1702 0.5957 0.5708 0.0341 1.0000 Uiso R . . . . . H561 H 1.2359 0.4878 0.6375 0.0369 1.0000 Uiso R . . . . . H571 H 1.1091 0.3581 0.6947 0.0255 1.0000 Uiso R . . . . . H581 H 0.1732 -0.0895 0.4707 0.0807 0.5000 Uiso R . . 1 3 . H582 H 0.0909 -0.1777 0.5097 0.0807 0.5000 Uiso R . . 1 3 . H583 H 0.0914 -0.2202 0.4396 0.0807 0.5000 Uiso R . . 1 3 . H591 H 0.0615 -0.1510 0.4496 0.1452 0.5000 Uiso R . . 1 1 . H592 H 0.0076 -0.0922 0.4080 0.1452 0.5000 Uiso R . . 1 1 . H593 H -0.0041 -0.0891 0.4093 0.1452 0.5000 Uiso R . . 1 2 . H594 H -0.0722 -0.1805 0.4514 0.1452 0.5000 Uiso R . . 1 2 . H595 H -0.0747 -0.1804 0.4470 0.1452 0.5000 Uiso R . . 1 2 . H601 H 0.0515(2) -0.0475(2) 0.5433(2) 0.1517 0.5000 Uiso . . . . . . H602 H 0.1196(2) 0.0439(2) 0.5011(2) 0.1517 0.5000 Uiso . . . . . . 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 Zr1 0.01265(17) 0.01212(17) 0.01199(16) 0.00232(13) 0.00042(12) 0.00439(13) Co1 0.0142(2) 0.0160(3) 0.0161(2) 0.0051(2) 0.00065(19) 0.00474(19) P1 0.0177(5) 0.0140(5) 0.0214(5) 0.0050(4) 0.0032(4) 0.0054(4) P2 0.0128(4) 0.0177(5) 0.0132(4) 0.0030(4) 0.0011(3) 0.0061(4) P3 0.0129(4) 0.0177(5) 0.0147(4) 0.0041(4) -0.0002(3) 0.0053(4) O1 0.0279(12) 0.0854(12) 0.1739(12) 0.0116(12) -0.0369(12) -0.0108(12) N1 0.0170(14) 0.0137(15) 0.0183(15) 0.0026(12) 0.0041(12) 0.0063(12) N2 0.0107(13) 0.0121(14) 0.0148(14) 0.0033(11) 0.0026(11) 0.0032(11) N3 0.0146(14) 0.0174(15) 0.0143(14) 0.0058(12) 0.0025(11) 0.0067(12) N4 0.0345(19) 0.0334(19) 0.0263(17) 0.0052(15) 0.0032(15) 0.0217(16) N5 0.0185(15) 0.0190(16) 0.0148(14) 0.0062(12) 0.0019(12) 0.0100(13) N6 0.0193(15) 0.0154(15) 0.0178(15) 0.0029(12) 0.0019(12) 0.0076(12) C1 0.0244(19) 0.020(2) 0.028(2) 0.0104(16) 0.0043(16) 0.0107(16) C2 0.041(2) 0.033(2) 0.043(2) 0.020(2) 0.017(2) 0.023(2) C3 0.031(2) 0.033(2) 0.026(2) 0.0161(18) 0.0088(17) 0.0159(18) C4 0.0231(19) 0.0162(19) 0.028(2) 0.0036(16) 0.0029(16) 0.0037(15) C5 0.032(2) 0.019(2) 0.052(3) -0.0003(19) 0.011(2) 0.0041(17) C6 0.024(2) 0.022(2) 0.043(2) 0.0036(18) 0.0053(18) 0.0025(17) C7 0.0211(18) 0.0103(17) 0.0267(19) 0.0034(15) 0.0077(15) 0.0049(15) C8 0.029(2) 0.0158(19) 0.029(2) 0.0009(16) 0.0094(17) 0.0055(16) C9 0.033(2) 0.019(2) 0.040(2) -0.0080(18) 0.0131(19) 0.0014(18) C10 0.026(2) 0.018(2) 0.056(3) -0.0031(19) 0.019(2) 0.0027(17) C11 0.022(2) 0.019(2) 0.053(3) 0.0026(19) 0.0102(19) 0.0063(17) C12 0.0233(19) 0.0153(19) 0.033(2) 0.0051(16) 0.0095(16) 0.0079(16) C13 0.040(2) 0.021(2) 0.025(2) -0.0048(17) 0.0010(17) 0.0065(18) C14 0.041(3) 0.036(3) 0.084(4) -0.012(3) 0.029(3) 0.013(2) C15 0.026(2) 0.029(2) 0.036(2) 0.0075(18) 0.0047(17) 0.0153(18) C16 0.0198(18) 0.0219(19) 0.0164(17) 0.0005(15) 0.0016(14) 0.0108(15) C17 0.027(2) 0.034(2) 0.029(2) 0.0032(18) 0.0067(17) 0.0157(18) C18 0.026(2) 0.0197(19) 0.0230(19) 0.0006(16) 0.0041(15) 0.0103(16) C19 0.0171(17) 0.0236(19) 0.0157(17) 0.0061(15) 0.0033(14) 0.0112(15) C20 0.028(2) 0.041(2) 0.0159(18) 0.0087(17) 0.0067(15) 0.0163(18) C21 0.028(2) 0.033(2) 0.0140(18) 0.0029(16) 0.0003(15) 0.0147(17) C22 0.0124(16) 0.0163(18) 0.0115(16) -0.0014(14) 0.0006(13) 0.0047(14) C23 0.0172(17) 0.0183(18) 0.0135(17) -0.0011(14) 0.0029(14) 0.0073(15) C24 0.0183(18) 0.0197(19) 0.0165(17) -0.0004(15) 0.0009(14) 0.0114(15) C25 0.0156(17) 0.0199(19) 0.0194(18) -0.0036(15) 0.0025(14) 0.0055(15) C26 0.0183(18) 0.0137(18) 0.0199(18) 0.0034(14) 0.0069(14) 0.0023(14) C27 0.0179(17) 0.0182(18) 0.0119(16) 0.0001(14) 0.0022(13) 0.0082(15) C28 0.0178(18) 0.0189(19) 0.0215(18) 0.0044(15) 0.0028(14) 0.0087(15) C29 0.0181(19) 0.025(2) 0.038(2) 0.0076(18) 0.0081(16) 0.0062(16) C30 0.0212(18) 0.0171(19) 0.0215(18) 0.0069(15) 0.0068(15) 0.0082(15) C31 0.0153(17) 0.0217(19) 0.0249(19) 0.0101(16) 0.0029(14) 0.0105(15) C32 0.024(2) 0.039(2) 0.035(2) 0.0146(19) 0.0049(17) 0.0192(18) C33 0.024(2) 0.033(2) 0.031(2) 0.0104(18) 0.0084(16) 0.0154(17) C34 0.0172(18) 0.027(2) 0.0201(19) 0.0017(16) -0.0002(15) 0.0048(16) C35 0.026(2) 0.043(3) 0.0165(19) 0.0029(18) -0.0036(16) 0.0066(18) C36 0.023(2) 0.035(2) 0.026(2) 0.0057(18) 0.0000(16) 0.0004(17) C37 0.0093(16) 0.0179(18) 0.0181(17) 0.0052(14) -0.0006(13) 0.0053(14) C38 0.0157(17) 0.0222(19) 0.0170(17) 0.0049(15) 0.0012(14) 0.0089(15) C39 0.0178(18) 0.0207(19) 0.0225(19) 0.0076(16) 0.0016(15) 0.0064(15) C40 0.0146(17) 0.027(2) 0.0223(19) 0.0111(16) 0.0015(14) 0.0086(15) C41 0.0154(17) 0.028(2) 0.0130(17) 0.0021(15) 0.0008(14) 0.0058(15) C42 0.0129(17) 0.0202(19) 0.0175(18) 0.0028(15) 0.0004(14) 0.0048(14) C43 0.0234(19) 0.0192(19) 0.0256(19) 0.0030(16) 0.0047(15) 0.0118(16) C44 0.030(2) 0.035(2) 0.023(2) 0.0156(17) 0.0069(16) 0.0133(18) C45 0.028(2) 0.024(2) 0.0176(18) 0.0010(16) 0.0018(15) 0.0104(16) C46 0.031(2) 0.038(3) 0.043(2) 0.024(2) -0.0008(19) 0.018(2) C47 0.045(3) 0.048(3) 0.053(3) 0.022(2) 0.012(2) 0.021(2) C48 0.042(3) 0.057(3) 0.088(4) 0.048(3) 0.024(3) 0.027(3) C49 0.045(3) 0.085(4) 0.057(3) 0.046(3) 0.024(2) 0.046(3) C50 0.043(3) 0.070(3) 0.041(3) 0.026(2) 0.011(2) 0.039(3) C51 0.036(2) 0.049(3) 0.031(2) 0.015(2) 0.0066(19) 0.026(2) C52 0.0176(17) 0.0112(17) 0.0133(16) -0.0006(14) 0.0015(13) 0.0028(14) C53 0.0165(17) 0.027(2) 0.0207(18) 0.0100(16) 0.0078(14) 0.0105(16) C54 0.025(2) 0.027(2) 0.0238(19) 0.0099(16) 0.0072(16) 0.0155(17) C55 0.024(2) 0.032(2) 0.032(2) 0.0168(18) 0.0133(17) 0.0117(17) C56 0.0180(19) 0.042(2) 0.039(2) 0.016(2) 0.0094(17) 0.0156(18) C57 0.0215(19) 0.025(2) 0.0222(19) 0.0097(16) 0.0064(15) 0.0119(16) C58 0.047(6) 0.052(7) 0.104(9) -0.040(6) 0.035(6) 0.000(5) C59 0.039(3) 0.084(5) 0.249(10) 0.060(6) -0.003(5) 0.016(3) C60 0.0279(12) 0.0854(12) 0.1739(12) 0.0116(12) -0.0369(12) -0.0108(12) _refine_ls_extinction_method None _oxford_refine_ls_scale 0.12610(3) 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 Zr1 . Co1 . 2.8706(6) yes Zr1 . P1 . 2.9793(9) yes Zr1 . P2 . 2.9568(9) yes Zr1 . P3 . 2.9841(9) yes Zr1 . N1 . 2.152(3) yes Zr1 . N2 . 2.141(2) yes Zr1 . N3 . 2.181(3) yes Zr1 . N5 . 2.117(3) yes Zr1 . N6 . 2.263(3) yes Co1 . P1 . 2.3498(10) yes Co1 . P2 . 2.3305(9) yes Co1 . P3 . 2.2910(9) yes Co1 . N4 . 1.962(3) yes P1 . N1 . 1.682(3) yes P1 . C1 . 1.866(3) yes P1 . C4 . 1.881(3) yes P2 . N2 . 1.681(3) yes P2 . C16 . 1.869(3) yes P2 . C19 . 1.859(3) yes P3 . N3 . 1.687(3) yes P3 . C31 . 1.866(3) yes P3 . C34 . 1.864(3) yes O1 . O1 2_556 1.3538(15) yes O1 . C60 2_556 1.3538(15) yes O1 . C59 . 1.520(8) yes O1 . H601 . 0.95000(6) no O1 . H602 . 0.94999(8) no N1 . C7 . 1.447(4) yes N2 . C22 . 1.438(4) yes N3 . C37 . 1.444(4) yes N4 . C46 . 1.358(5) yes N4 . H4 . 0.834 no N5 . N6 . 1.435(3) yes N5 . C52 . 1.409(4) yes N6 . H6 . 0.892 no N6 . H7 . 0.889 no C1 . C2 . 1.545(5) yes C1 . C3 . 1.531(5) yes C1 . H11 . 0.971 no C2 . H21 . 0.964 no C2 . H22 . 0.978 no C2 . H23 . 0.966 no C3 . H31 . 0.973 no C3 . H32 . 0.957 no C3 . H33 . 0.963 no C4 . C5 . 1.537(5) yes C4 . C6 . 1.529(5) yes C4 . H41 . 0.968 no C5 . H51 . 0.962 no C5 . H52 . 0.952 no C5 . H53 . 0.959 no C6 . H61 . 0.966 no C6 . H62 . 0.973 no C6 . H63 . 0.965 no C7 . C8 . 1.409(5) yes C7 . C12 . 1.413(5) yes C8 . C9 . 1.398(5) yes C8 . C13 . 1.498(5) yes C9 . C10 . 1.381(5) yes C9 . H91 . 0.923 no C10 . C11 . 1.379(5) yes C10 . C14 . 1.511(5) yes C11 . C12 . 1.385(5) yes C11 . H111 . 0.934 no C12 . C15 . 1.499(5) yes C13 . H131 . 0.958 no C13 . H132 . 0.954 no C13 . H133 . 0.970 no C14 . H141 . 0.960 no C14 . H142 . 0.959 no C14 . H143 . 0.956 no C15 . H151 . 0.961 no C15 . H152 . 0.955 no C15 . H153 . 0.964 no C16 . C17 . 1.529(4) yes C16 . C18 . 1.526(4) yes C16 . H161 . 0.984 no C17 . H171 . 0.968 no C17 . H172 . 0.964 no C17 . H173 . 0.966 no C18 . H181 . 0.964 no C18 . H182 . 0.969 no C18 . H183 . 0.964 no C19 . C20 . 1.533(4) yes C19 . C21 . 1.540(4) yes C19 . H191 . 0.980 no C20 . H201 . 0.966 no C20 . H202 . 0.967 no C20 . H203 . 0.962 no C21 . H211 . 0.974 no C21 . H212 . 0.971 no C21 . H213 . 0.976 no C22 . C23 . 1.413(4) yes C22 . C27 . 1.418(4) yes C23 . C24 . 1.397(4) yes C23 . C28 . 1.507(4) yes C24 . C25 . 1.379(5) yes C24 . H241 . 0.944 no C25 . C26 . 1.385(4) yes C25 . C29 . 1.509(4) yes C26 . C27 . 1.392(4) yes C26 . H261 . 0.920 no C27 . C30 . 1.505(4) yes C28 . H281 . 0.954 no C28 . H282 . 0.965 no C28 . H283 . 0.963 no C29 . H291 . 0.955 no C29 . H292 . 0.961 no C29 . H293 . 0.957 no C30 . H301 . 0.951 no C30 . H302 . 0.953 no C30 . H303 . 0.944 no C31 . C32 . 1.531(4) yes C31 . C33 . 1.537(5) yes C31 . H311 . 0.978 no C32 . H321 . 0.972 no C32 . H322 . 0.961 no C32 . H323 . 0.951 no C33 . H331 . 0.962 no C33 . H332 . 0.963 no C33 . H333 . 0.964 no C34 . C35 . 1.546(5) yes C34 . C36 . 1.535(5) yes C34 . H341 . 0.976 no C35 . H351 . 0.967 no C35 . H352 . 0.965 no C35 . H353 . 0.968 no C36 . H361 . 0.974 no C36 . H362 . 0.962 no C36 . H363 . 0.958 no C37 . C38 . 1.413(4) yes C37 . C42 . 1.410(4) yes C38 . C39 . 1.388(4) yes C38 . C43 . 1.507(4) yes C39 . C40 . 1.381(5) yes C39 . H391 . 0.922 no C40 . C41 . 1.385(5) yes C40 . C44 . 1.510(4) yes C41 . C42 . 1.383(4) yes C41 . H411 . 0.928 no C42 . C45 . 1.501(5) yes C43 . H431 . 0.963 no C43 . H432 . 0.939 no C43 . H433 . 0.945 no C44 . H441 . 0.959 no C44 . H442 . 0.954 no C44 . H443 . 0.956 no C45 . H451 . 0.955 no C45 . H452 . 0.956 no C45 . H453 . 0.954 no C46 . C47 . 1.413(6) yes C46 . C51 . 1.428(6) yes C47 . C48 . 1.375(6) yes C47 . H471 . 0.951 no C48 . C49 . 1.393(7) yes C48 . H481 . 0.943 no C49 . C50 . 1.400(6) yes C49 . H491 . 0.948 no C50 . C51 . 1.380(5) yes C50 . H501 . 0.959 no C51 . H511 . 0.946 no C52 . C53 . 1.401(4) yes C52 . C57 . 1.391(4) yes C53 . C54 . 1.373(4) yes C53 . H531 . 0.930 no C54 . C55 . 1.382(5) yes C54 . H541 . 0.934 no C55 . C56 . 1.382(5) yes C55 . H551 . 0.932 no C56 . C57 . 1.377(5) yes C56 . H561 . 0.935 no C57 . H571 . 0.951 no C58 . C59 . 1.432(11) yes C58 . H581 . 0.950 no C58 . H582 . 0.950 no C58 . H583 . 0.950 no C59 . H591 . 0.950 no C59 . H592 . 0.950 no C59 . C60 . 1.520(8) yes C59 . H593 . 0.950 no C59 . H594 . 0.950 no C59 . H595 . 0.950 no C60 . C60 2_556 1.3538(15) yes C60 . H601 . 0.95000(6) no C60 . H602 . 0.94999(8) 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 Co1 . Zr1 . P1 . 47.32(2) yes Co1 . Zr1 . P2 . 47.118(19) yes P1 . Zr1 . P2 . 79.40(3) yes Co1 . Zr1 . P3 . 46.021(19) yes P1 . Zr1 . P3 . 77.38(3) yes P2 . Zr1 . P3 . 78.19(2) yes Co1 . Zr1 . N1 . 80.68(7) yes P1 . Zr1 . N1 . 33.62(7) yes P2 . Zr1 . N1 . 108.25(7) yes P3 . Zr1 . N1 . 99.91(7) yes Co1 . Zr1 . N2 . 80.22(7) yes P1 . Zr1 . N2 . 99.15(7) yes P2 . Zr1 . N2 . 33.97(7) yes P3 . Zr1 . N2 . 109.33(7) yes N1 . Zr1 . N2 . 114.54(10) yes Co1 . Zr1 . N3 . 78.98(7) yes P1 . Zr1 . N3 . 107.86(7) yes P2 . Zr1 . N3 . 97.88(7) yes P3 . Zr1 . N3 . 33.81(7) yes N1 . Zr1 . N3 . 119.17(10) yes Co1 . Zr1 . N5 . 168.92(7) yes P1 . Zr1 . N5 . 143.09(7) yes P2 . Zr1 . N5 . 129.51(7) yes P3 . Zr1 . N5 . 125.53(7) yes N1 . Zr1 . N5 . 109.50(10) yes Co1 . Zr1 . N6 . 151.52(7) yes P1 . Zr1 . N6 . 112.59(7) yes P2 . Zr1 . N6 . 117.92(7) yes P3 . Zr1 . N6 . 161.72(7) yes N1 . Zr1 . N6 . 83.73(10) yes N2 . Zr1 . N3 . 117.34(10) yes N2 . Zr1 . N5 . 98.79(10) yes N3 . Zr1 . N5 . 91.87(10) yes N2 . Zr1 . N6 . 84.85(9) yes N3 . Zr1 . N6 . 129.50(9) yes N5 . Zr1 . N6 . 38.06(9) yes Zr1 . Co1 . P1 . 68.77(3) yes Zr1 . Co1 . P2 . 68.38(2) yes P1 . Co1 . P2 . 108.23(3) yes Zr1 . Co1 . P3 . 69.60(3) yes P1 . Co1 . P3 . 106.87(4) yes P2 . Co1 . P3 . 108.32(3) yes Zr1 . Co1 . N4 . 170.31(9) yes P1 . Co1 . N4 . 101.56(9) yes P2 . Co1 . N4 . 115.92(9) yes P3 . Co1 . N4 . 115.17(9) yes Zr1 . P1 . Co1 . 63.91(2) yes Zr1 . P1 . N1 . 45.09(9) yes Co1 . P1 . N1 . 108.56(10) yes Zr1 . P1 . C1 . 119.08(11) yes Co1 . P1 . C1 . 110.69(11) yes N1 . P1 . C1 . 109.03(14) yes Zr1 . P1 . C4 . 131.42(12) yes Co1 . P1 . C4 . 114.88(11) yes N1 . P1 . C4 . 106.71(14) yes C1 . P1 . C4 . 106.79(16) yes Zr1 . P2 . Co1 . 64.50(2) yes Zr1 . P2 . N2 . 45.38(9) yes Co1 . P2 . N2 . 108.45(9) yes Zr1 . P2 . C16 . 112.95(11) yes Co1 . P2 . C16 . 114.44(10) yes N2 . P2 . C16 . 104.78(14) yes Zr1 . P2 . C19 . 136.81(11) yes Co1 . P2 . C19 . 111.67(11) yes N2 . P2 . C19 . 109.87(13) yes C16 . P2 . C19 . 107.37(15) yes Zr1 . P3 . Co1 . 64.37(2) yes Zr1 . P3 . N3 . 45.99(9) yes Co1 . P3 . N3 . 108.93(9) yes Zr1 . P3 . C31 . 137.48(11) yes Co1 . P3 . C31 . 110.32(11) yes N3 . P3 . C31 . 111.11(14) yes Zr1 . P3 . C34 . 115.31(12) yes Co1 . P3 . C34 . 112.87(11) yes N3 . P3 . C34 . 107.99(14) yes C31 . P3 . C34 . 105.59(16) yes O1 2_556 O1 . C59 . 103.6(5) yes C60 2_556 O1 . C59 . 103.6(5) yes O1 2_556 O1 . H601 . 111.4(3) no C60 2_556 O1 . H601 . 111.4(3) no C59 . O1 . H601 . 110.0(3) no O1 2_556 O1 . H602 . 111.02(12) no C60 2_556 O1 . H602 . 111.02(12) no C59 . O1 . H602 . 111.3(3) no H601 . O1 . H602 . 109.467(6) no P1 . N1 . Zr1 . 101.28(12) yes P1 . N1 . C7 . 129.6(2) yes Zr1 . N1 . C7 . 128.4(2) yes P2 . N2 . Zr1 . 100.65(12) yes P2 . N2 . C22 . 136.2(2) yes Zr1 . N2 . C22 . 122.69(19) yes P3 . N3 . Zr1 . 100.20(12) yes P3 . N3 . C37 . 126.2(2) yes Zr1 . N3 . C37 . 133.05(19) yes Co1 . N4 . C46 . 153.1(3) yes Co1 . N4 . H4 . 103.9 no C46 . N4 . H4 . 102.9 no Zr1 . N5 . N6 . 76.48(15) yes Zr1 . N5 . C52 . 166.8(2) yes N6 . N5 . C52 . 114.6(2) yes N5 . N6 . Zr1 . 65.47(14) yes N5 . N6 . H6 . 110.0 no Zr1 . N6 . H6 . 118.2 no N5 . N6 . H7 . 112.1 no Zr1 . N6 . H7 . 116.9 no H6 . N6 . H7 . 120.3 no P1 . C1 . C2 . 118.8(3) yes P1 . C1 . C3 . 112.5(2) yes C2 . C1 . C3 . 109.3(3) yes P1 . C1 . H11 . 102.7 no C2 . C1 . H11 . 105.6 no C3 . C1 . H11 . 107.0 no C1 . C2 . H21 . 110.6 no C1 . C2 . H22 . 108.6 no H21 . C2 . H22 . 110.1 no C1 . C2 . H23 . 108.8 no H21 . C2 . H23 . 110.2 no H22 . C2 . H23 . 108.4 no C1 . C3 . H31 . 111.1 no C1 . C3 . H32 . 109.8 no H31 . C3 . H32 . 108.1 no C1 . C3 . H33 . 110.0 no H31 . C3 . H33 . 109.3 no H32 . C3 . H33 . 108.4 no P1 . C4 . C5 . 117.4(2) yes P1 . C4 . C6 . 115.2(2) yes C5 . C4 . C6 . 107.7(3) yes P1 . C4 . H41 . 102.2 no C5 . C4 . H41 . 106.5 no C6 . C4 . H41 . 106.9 no C4 . C5 . H51 . 108.7 no C4 . C5 . H52 . 111.9 no H51 . C5 . H52 . 109.3 no C4 . C5 . H53 . 108.9 no H51 . C5 . H53 . 109.0 no H52 . C5 . H53 . 108.9 no C4 . C6 . H61 . 109.3 no C4 . C6 . H62 . 110.1 no H61 . C6 . H62 . 109.3 no C4 . C6 . H63 . 109.7 no H61 . C6 . H63 . 108.7 no H62 . C6 . H63 . 109.8 no N1 . C7 . C8 . 120.3(3) yes N1 . C7 . C12 . 121.5(3) yes C8 . C7 . C12 . 118.1(3) yes C7 . C8 . C9 . 119.6(3) yes C7 . C8 . C13 . 123.0(3) yes C9 . C8 . C13 . 117.3(3) yes C8 . C9 . C10 . 122.3(4) yes C8 . C9 . H91 . 118.7 no C10 . C9 . H91 . 119.1 no C9 . C10 . C11 . 117.3(4) yes C9 . C10 . C14 . 121.4(4) yes C11 . C10 . C14 . 121.3(4) yes C10 . C11 . C12 . 123.0(4) yes C10 . C11 . H111 . 119.2 no C12 . C11 . H111 . 117.7 no C7 . C12 . C11 . 119.5(3) yes C7 . C12 . C15 . 123.1(3) yes C11 . C12 . C15 . 117.4(3) yes C8 . C13 . H131 . 110.0 no C8 . C13 . H132 . 110.2 no H131 . C13 . H132 . 108.9 no C8 . C13 . H133 . 110.6 no H131 . C13 . H133 . 108.4 no H132 . C13 . H133 . 108.6 no C10 . C14 . H141 . 110.5 no C10 . C14 . H142 . 108.5 no H141 . C14 . H142 . 107.8 no C10 . C14 . H143 . 111.5 no H141 . C14 . H143 . 110.4 no H142 . C14 . H143 . 108.1 no C12 . C15 . H151 . 109.8 no C12 . C15 . H152 . 110.4 no H151 . C15 . H152 . 108.6 no C12 . C15 . H153 . 110.3 no H151 . C15 . H153 . 108.0 no H152 . C15 . H153 . 109.7 no P2 . C16 . C17 . 115.4(2) yes P2 . C16 . C18 . 117.6(2) yes C17 . C16 . C18 . 109.3(3) yes P2 . C16 . H161 . 100.6 no C17 . C16 . H161 . 105.6 no C18 . C16 . H161 . 106.7 no C16 . C17 . H171 . 109.3 no C16 . C17 . H172 . 110.0 no H171 . C17 . H172 . 109.5 no C16 . C17 . H173 . 109.0 no H171 . C17 . H173 . 108.8 no H172 . C17 . H173 . 110.1 no C16 . C18 . H181 . 109.6 no C16 . C18 . H182 . 108.8 no H181 . C18 . H182 . 109.0 no C16 . C18 . H183 . 110.2 no H181 . C18 . H183 . 109.4 no H182 . C18 . H183 . 109.8 no P2 . C19 . C20 . 112.9(2) yes P2 . C19 . C21 . 115.8(2) yes C20 . C19 . C21 . 109.4(3) yes P2 . C19 . H191 . 104.5 no C20 . C19 . H191 . 107.2 no C21 . C19 . H191 . 106.3 no C19 . C20 . H201 . 108.9 no C19 . C20 . H202 . 109.2 no H201 . C20 . H202 . 108.8 no C19 . C20 . H203 . 110.0 no H201 . C20 . H203 . 110.5 no H202 . C20 . H203 . 109.5 no C19 . C21 . H211 . 109.3 no C19 . C21 . H212 . 109.2 no H211 . C21 . H212 . 108.1 no C19 . C21 . H213 . 112.1 no H211 . C21 . H213 . 109.7 no H212 . C21 . H213 . 108.4 no N2 . C22 . C23 . 120.9(3) yes N2 . C22 . C27 . 120.0(3) yes C23 . C22 . C27 . 118.1(3) yes C22 . C23 . C24 . 119.4(3) yes C22 . C23 . C28 . 124.1(3) yes C24 . C23 . C28 . 116.5(3) yes C23 . C24 . C25 . 123.0(3) yes C23 . C24 . H241 . 117.3 no C25 . C24 . H241 . 119.7 no C24 . C25 . C26 . 117.1(3) yes C24 . C25 . C29 . 121.5(3) yes C26 . C25 . C29 . 121.4(3) yes C25 . C26 . C27 . 122.8(3) yes C25 . C26 . H261 . 118.8 no C27 . C26 . H261 . 118.4 no C22 . C27 . C26 . 119.5(3) yes C22 . C27 . C30 . 122.9(3) yes C26 . C27 . C30 . 117.6(3) yes C23 . C28 . H281 . 110.2 no C23 . C28 . H282 . 109.7 no H281 . C28 . H282 . 110.0 no C23 . C28 . H283 . 108.9 no H281 . C28 . H283 . 109.3 no H282 . C28 . H283 . 108.6 no C25 . C29 . H291 . 111.9 no C25 . C29 . H292 . 108.5 no H291 . C29 . H292 . 108.0 no C25 . C29 . H293 . 111.0 no H291 . C29 . H293 . 109.5 no H292 . C29 . H293 . 107.9 no C27 . C30 . H301 . 111.1 no C27 . C30 . H302 . 111.7 no H301 . C30 . H302 . 107.3 no C27 . C30 . H303 . 109.7 no H301 . C30 . H303 . 107.9 no H302 . C30 . H303 . 108.9 no P3 . C31 . C32 . 118.5(2) yes P3 . C31 . C33 . 111.8(2) yes C32 . C31 . C33 . 108.7(3) yes P3 . C31 . H311 . 104.2 no C32 . C31 . H311 . 107.1 no C33 . C31 . H311 . 105.7 no C31 . C32 . H321 . 112.1 no C31 . C32 . H322 . 110.0 no H321 . C32 . H322 . 107.9 no C31 . C32 . H323 . 109.7 no H321 . C32 . H323 . 108.8 no H322 . C32 . H323 . 108.2 no C31 . C33 . H331 . 109.8 no C31 . C33 . H332 . 109.7 no H331 . C33 . H332 . 107.8 no C31 . C33 . H333 . 111.8 no H331 . C33 . H333 . 109.3 no H332 . C33 . H333 . 108.3 no P3 . C34 . C35 . 118.6(3) yes P3 . C34 . C36 . 112.7(2) yes C35 . C34 . C36 . 109.0(3) yes P3 . C34 . H341 . 103.1 no C35 . C34 . H341 . 106.6 no C36 . C34 . H341 . 105.8 no C34 . C35 . H351 . 107.7 no C34 . C35 . H352 . 110.4 no H351 . C35 . H352 . 108.5 no C34 . C35 . H353 . 111.4 no H351 . C35 . H353 . 109.1 no H352 . C35 . H353 . 109.6 no C34 . C36 . H361 . 109.2 no C34 . C36 . H362 . 110.5 no H361 . C36 . H362 . 108.4 no C34 . C36 . H363 . 111.1 no H361 . C36 . H363 . 108.8 no H362 . C36 . H363 . 108.8 no N3 . C37 . C38 . 121.1(3) yes N3 . C37 . C42 . 120.8(3) yes C38 . C37 . C42 . 118.0(3) yes C37 . C38 . C39 . 119.5(3) yes C37 . C38 . C43 . 123.6(3) yes C39 . C38 . C43 . 116.8(3) yes C38 . C39 . C40 . 122.8(3) yes C38 . C39 . H391 . 120.0 no C40 . C39 . H391 . 117.3 no C39 . C40 . C41 . 116.9(3) yes C39 . C40 . C44 . 121.9(3) yes C41 . C40 . C44 . 121.1(3) yes C40 . C41 . C42 . 122.8(3) yes C40 . C41 . H411 . 119.7 no C42 . C41 . H411 . 117.4 no C37 . C42 . C41 . 119.7(3) yes C37 . C42 . C45 . 120.7(3) yes C41 . C42 . C45 . 119.4(3) yes C38 . C43 . H431 . 110.8 no C38 . C43 . H432 . 110.4 no H431 . C43 . H432 . 107.6 no C38 . C43 . H433 . 110.4 no H431 . C43 . H433 . 108.3 no H432 . C43 . H433 . 109.3 no C40 . C44 . H441 . 110.0 no C40 . C44 . H442 . 110.8 no H441 . C44 . H442 . 109.2 no C40 . C44 . H443 . 108.9 no H441 . C44 . H443 . 108.7 no H442 . C44 . H443 . 109.3 no C42 . C45 . H451 . 111.7 no C42 . C45 . H452 . 111.0 no H451 . C45 . H452 . 106.6 no C42 . C45 . H453 . 111.3 no H451 . C45 . H453 . 108.0 no H452 . C45 . H453 . 107.9 no N4 . C46 . C47 . 125.1(4) yes N4 . C46 . C51 . 122.3(4) yes C47 . C46 . C51 . 112.6(4) yes C46 . C47 . C48 . 124.3(5) yes C46 . C47 . H471 . 117.8 no C48 . C47 . H471 . 117.9 no C47 . C48 . C49 . 121.4(4) yes C47 . C48 . H481 . 120.9 no C49 . C48 . H481 . 117.7 no C48 . C49 . C50 . 116.9(4) yes C48 . C49 . H491 . 121.3 no C50 . C49 . H491 . 121.7 no C49 . C50 . C51 . 121.0(5) yes C49 . C50 . H501 . 119.1 no C51 . C50 . H501 . 119.9 no C46 . C51 . C50 . 123.8(4) yes C46 . C51 . H511 . 117.3 no C50 . C51 . H511 . 118.9 no N5 . C52 . C53 . 118.9(3) yes N5 . C52 . C57 . 123.7(3) yes C53 . C52 . C57 . 117.3(3) yes C52 . C53 . C54 . 121.1(3) yes C52 . C53 . H531 . 119.3 no C54 . C53 . H531 . 119.7 no C53 . C54 . C55 . 121.2(3) yes C53 . C54 . H541 . 119.5 no C55 . C54 . H541 . 119.3 no C54 . C55 . C56 . 118.0(3) yes C54 . C55 . H551 . 121.5 no C56 . C55 . H551 . 120.6 no C55 . C56 . C57 . 121.5(3) yes C55 . C56 . H561 . 119.2 no C57 . C56 . H561 . 119.3 no C52 . C57 . C56 . 120.8(3) yes C52 . C57 . H571 . 119.1 no C56 . C57 . H571 . 120.1 no C59 . C58 . H581 . 108.9 no C59 . C58 . H582 . 107.9 no H581 . C58 . H582 . 109.5 no C59 . C58 . H583 . 111.5 no H581 . C58 . H583 . 109.5 no H582 . C58 . H583 . 109.5 no O1 . C59 . C58 . 95.4(5) yes O1 . C59 . H591 . 109.5 no C58 . C59 . H591 . 15.6 no O1 . C59 . H592 . 112.7 no C58 . C59 . H592 . 111.9 no H591 . C59 . H592 . 99.3 no O1 . C59 . C58 . 95.4(5) yes C58 . C59 . C60 . 95.4(5) yes O1 . C59 . H593 . 108.8 no C58 . C59 . H593 . 122.1 no C60 . C59 . H593 . 108.8 no O1 . C59 . H594 . 110.1 no C58 . C59 . H594 . 109.8 no C60 . C59 . H594 . 110.1 no H593 . C59 . H594 . 109.5 no O1 . C59 . H595 . 113.9 no C58 . C59 . H595 . 112.9 no C60 . C59 . H595 . 113.9 no H593 . C59 . H595 . 103.8 no H594 . C59 . H595 . 5.8 no C59 . C60 . O1 2_556 103.6(5) yes C59 . C60 . C60 2_556 103.6(5) yes C59 . C60 . H601 . 110.0(3) no O1 2_556 C60 . H601 . 111.4(3) no C60 2_556 C60 . H601 . 111.4(3) no C59 . C60 . H602 . 111.3(3) no O1 2_556 C60 . H602 . 111.02(12) no C60 2_556 C60 . H602 . 111.02(12) no H601 . C60 . H602 . 109.467(6) no _iucr_refine_instructions_details_constraints ; # # Punched on 17/07/12 at 14:29:11 # #LIST 12 BLOCK SCALE X'S, U'S EQUIV O(1,X'S) C(60,X'S) H(601,X'S) H(602,X'S) EQUIV O(1,U'S) C(60,U'S) RIDE N ( 4,X'S) H (4,X'S) RIDE N ( 6,X'S) H (6,X'S) H (7,X'S) RIDE C ( 1,X'S) H ( 11,X'S) RIDE C ( 2,X'S) H ( 21,X'S) H ( 22,X'S) H ( 23,X'S) RIDE C ( 3,X'S) H ( 31,X'S) H ( 32,X'S) H ( 33,X'S) RIDE C ( 4,X'S) H ( 41,X'S) RIDE C ( 5,X'S) H ( 51,X'S) H ( 52,X'S) H ( 53,X'S) RIDE C ( 6,X'S) H ( 61,X'S) H ( 62,X'S) H ( 63,X'S) RIDE C ( 9,X'S) H ( 91,X'S) RIDE C ( 11,X'S) H ( 111,X'S) RIDE C ( 13,X'S) H ( 131,X'S) H ( 132,X'S) H ( 133,X'S) RIDE C ( 14,X'S) H ( 141,X'S) H ( 142,X'S) H ( 143,X'S) RIDE C ( 15,X'S) H ( 151,X'S) H ( 152,X'S) H ( 153,X'S) RIDE C ( 16,X'S) H ( 161,X'S) RIDE C ( 17,X'S) H ( 171,X'S) H ( 172,X'S) H ( 173,X'S) RIDE C ( 18,X'S) H ( 181,X'S) H ( 182,X'S) H ( 183,X'S) RIDE C ( 19,X'S) H ( 191,X'S) RIDE C ( 20,X'S) H ( 201,X'S) H ( 202,X'S) H ( 203,X'S) RIDE C ( 21,X'S) H ( 211,X'S) H ( 212,X'S) H ( 213,X'S) RIDE C ( 24,X'S) H ( 241,X'S) RIDE C ( 26,X'S) H ( 261,X'S) RIDE C ( 28,X'S) H ( 281,X'S) H ( 282,X'S) H ( 283,X'S) RIDE C ( 29,X'S) H ( 291,X'S) H ( 292,X'S) H ( 293,X'S) RIDE C ( 30,X'S) H ( 301,X'S) H ( 302,X'S) H ( 303,X'S) RIDE C ( 31,X'S) H ( 311,X'S) RIDE C ( 32,X'S) H ( 321,X'S) H ( 322,X'S) H ( 323,X'S) RIDE C ( 33,X'S) H ( 331,X'S) H ( 332,X'S) H ( 333,X'S) RIDE C ( 34,X'S) H ( 341,X'S) RIDE C ( 35,X'S) H ( 351,X'S) H ( 352,X'S) H ( 353,X'S) RIDE C ( 36,X'S) H ( 361,X'S) H ( 362,X'S) H ( 363,X'S) RIDE C ( 39,X'S) H ( 391,X'S) RIDE C ( 41,X'S) H ( 411,X'S) RIDE C ( 43,X'S) H ( 431,X'S) H ( 432,X'S) H ( 433,X'S) RIDE C ( 44,X'S) H ( 441,X'S) H ( 442,X'S) H ( 443,X'S) RIDE C ( 45,X'S) H ( 451,X'S) H ( 452,X'S) H ( 453,X'S) RIDE C ( 47,X'S) H ( 471,X'S) RIDE C ( 48,X'S) H ( 481,X'S) RIDE C ( 49,X'S) H ( 491,X'S) RIDE C ( 50,X'S) H ( 501,X'S) RIDE C ( 51,X'S) H ( 511,X'S) RIDE C ( 53,X'S) H ( 531,X'S) RIDE C ( 54,X'S) H ( 541,X'S) RIDE C ( 55,X'S) H ( 551,X'S) RIDE C ( 56,X'S) H ( 561,X'S) RIDE C ( 57,X'S) H ( 571,X'S) REM TOO MANY H ATOMS ON C ( 58), - 4 RIDE C ( 58,X'S) H ( 581,X'S) H ( 582,X'S) H ( 583,X'S) REM TOO MANY H ATOMS ON C ( 59), - 5 RIDE C ( 59,X'S) H ( 591,X'S) H ( 592,X'S) H ( 593,X'S) CONT H ( 594,X'S) H(595,X'S) END ; _iucr_refine_instructions_details_restraints ; # # Punched on 17/07/12 at 14:29:11 # #LIST 16 NO REM HREST START (DO NOT REMOVE THIS LINE) REM HREST END (DO NOT REMOVE THIS LINE) END ;